Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6116. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Al der\Endo Diels Alder gd GF PRINT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.6225 -0.69964 -0.95588 O 1.7492 -1.16426 -0.24392 C 2.40398 -0.00003 0.32812 C 0.6225 0.69971 -0.95581 H 2.23765 -0.00007 1.41331 H 3.44953 -0.00003 -0.00439 O 1.74922 1.16425 -0.24384 H 0.2952 1.41444 -1.68649 H 0.29512 -1.41432 -1.68655 C -0.60033 -0.70404 1.4525 C -0.60029 0.7039 1.45255 C -0.99054 1.35668 0.29104 C -2.081 0.77134 -0.57421 C -2.08106 -0.77122 -0.57426 C -0.99063 -1.3567 0.29095 H -0.83617 2.43007 0.18904 H -0.13849 1.24927 2.27032 H -0.13854 -1.2495 2.27021 H -0.83631 -2.43009 0.18883 H -3.05464 -1.13682 -0.18254 H -2.0185 -1.1569 -1.60862 H -3.05456 1.13699 -0.18248 H -2.0184 1.15708 -1.60854 Add virtual bond connecting atoms C12 and C4 Dist= 4.05D+00. Add virtual bond connecting atoms C15 and C1 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 estimate D2E/DX2 ! ! R2 R(1,4) 1.3994 estimate D2E/DX2 ! ! R3 R(1,9) 1.0732 estimate D2E/DX2 ! ! R4 R(1,15) 2.1421 estimate D2E/DX2 ! ! R5 R(2,3) 1.4531 estimate D2E/DX2 ! ! R6 R(3,5) 1.0979 estimate D2E/DX2 ! ! R7 R(3,6) 1.0972 estimate D2E/DX2 ! ! R8 R(3,7) 1.4531 estimate D2E/DX2 ! ! R9 R(4,7) 1.4115 estimate D2E/DX2 ! ! R10 R(4,8) 1.0732 estimate D2E/DX2 ! ! R11 R(4,12) 2.142 estimate D2E/DX2 ! ! R12 R(10,11) 1.4079 estimate D2E/DX2 ! ! R13 R(10,15) 1.3883 estimate D2E/DX2 ! ! R14 R(10,18) 1.086 estimate D2E/DX2 ! ! R15 R(11,12) 1.3884 estimate D2E/DX2 ! ! R16 R(11,17) 1.086 estimate D2E/DX2 ! ! R17 R(12,13) 1.5101 estimate D2E/DX2 ! ! R18 R(12,16) 1.0892 estimate D2E/DX2 ! ! R19 R(13,14) 1.5426 estimate D2E/DX2 ! ! R20 R(13,22) 1.1113 estimate D2E/DX2 ! ! R21 R(13,23) 1.1057 estimate D2E/DX2 ! ! R22 R(14,15) 1.5101 estimate D2E/DX2 ! ! R23 R(14,20) 1.1113 estimate D2E/DX2 ! ! R24 R(14,21) 1.1057 estimate D2E/DX2 ! ! R25 R(15,19) 1.0892 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.2174 estimate D2E/DX2 ! ! A2 A(2,1,9) 111.5742 estimate D2E/DX2 ! ! A3 A(2,1,15) 101.9214 estimate D2E/DX2 ! ! A4 A(4,1,9) 131.7549 estimate D2E/DX2 ! ! A5 A(4,1,15) 107.8612 estimate D2E/DX2 ! ! A6 A(9,1,15) 87.8397 estimate D2E/DX2 ! ! A7 A(1,2,3) 107.1302 estimate D2E/DX2 ! ! A8 A(2,3,5) 108.7136 estimate D2E/DX2 ! ! A9 A(2,3,6) 108.0664 estimate D2E/DX2 ! ! A10 A(2,3,7) 106.4975 estimate D2E/DX2 ! ! A11 A(5,3,6) 116.3556 estimate D2E/DX2 ! ! A12 A(5,3,7) 108.7139 estimate D2E/DX2 ! ! A13 A(6,3,7) 108.0663 estimate D2E/DX2 ! ! A14 A(1,4,7) 109.2168 estimate D2E/DX2 ! ! A15 A(1,4,8) 131.7528 estimate D2E/DX2 ! ! A16 A(1,4,12) 107.8627 estimate D2E/DX2 ! ! A17 A(7,4,8) 111.5728 estimate D2E/DX2 ! ! A18 A(7,4,12) 101.9214 estimate D2E/DX2 ! ! A19 A(8,4,12) 87.8451 estimate D2E/DX2 ! ! A20 A(3,7,4) 107.1302 estimate D2E/DX2 ! ! A21 A(11,10,15) 118.0436 estimate D2E/DX2 ! ! A22 A(11,10,18) 120.1471 estimate D2E/DX2 ! ! A23 A(15,10,18) 120.8886 estimate D2E/DX2 ! ! A24 A(10,11,12) 118.0436 estimate D2E/DX2 ! ! A25 A(10,11,17) 120.1471 estimate D2E/DX2 ! ! A26 A(12,11,17) 120.8886 estimate D2E/DX2 ! ! A27 A(4,12,11) 97.5339 estimate D2E/DX2 ! ! A28 A(4,12,13) 95.2426 estimate D2E/DX2 ! ! A29 A(4,12,16) 98.1067 estimate D2E/DX2 ! ! A30 A(11,12,13) 120.0056 estimate D2E/DX2 ! ! A31 A(11,12,16) 120.1234 estimate D2E/DX2 ! ! A32 A(13,12,16) 115.5095 estimate D2E/DX2 ! ! A33 A(12,13,14) 112.809 estimate D2E/DX2 ! ! A34 A(12,13,22) 107.6439 estimate D2E/DX2 ! ! A35 A(12,13,23) 111.0933 estimate D2E/DX2 ! ! A36 A(14,13,22) 109.2087 estimate D2E/DX2 ! ! A37 A(14,13,23) 110.4163 estimate D2E/DX2 ! ! A38 A(22,13,23) 105.3413 estimate D2E/DX2 ! ! A39 A(13,14,15) 112.8093 estimate D2E/DX2 ! ! A40 A(13,14,20) 109.2085 estimate D2E/DX2 ! ! A41 A(13,14,21) 110.4164 estimate D2E/DX2 ! ! A42 A(15,14,20) 107.6438 estimate D2E/DX2 ! ! A43 A(15,14,21) 111.0932 estimate D2E/DX2 ! ! A44 A(20,14,21) 105.3413 estimate D2E/DX2 ! ! A45 A(1,15,10) 97.5315 estimate D2E/DX2 ! ! A46 A(1,15,14) 95.2422 estimate D2E/DX2 ! ! A47 A(1,15,19) 98.1066 estimate D2E/DX2 ! ! A48 A(10,15,14) 120.0059 estimate D2E/DX2 ! ! A49 A(10,15,19) 120.124 estimate D2E/DX2 ! ! A50 A(14,15,19) 115.5098 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 5.5276 estimate D2E/DX2 ! ! D2 D(9,1,2,3) 159.1911 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -108.3989 estimate D2E/DX2 ! ! D4 D(2,1,4,7) 0.0015 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 146.4176 estimate D2E/DX2 ! ! D6 D(2,1,4,12) -110.0078 estimate D2E/DX2 ! ! D7 D(9,1,4,7) -146.4233 estimate D2E/DX2 ! ! D8 D(9,1,4,8) -0.0072 estimate D2E/DX2 ! ! D9 D(9,1,4,12) 103.5675 estimate D2E/DX2 ! ! D10 D(15,1,4,7) 110.0102 estimate D2E/DX2 ! ! D11 D(15,1,4,8) -103.5737 estimate D2E/DX2 ! ! D12 D(15,1,4,12) 0.001 estimate D2E/DX2 ! ! D13 D(2,1,15,10) 57.6695 estimate D2E/DX2 ! ! D14 D(2,1,15,14) 178.9139 estimate D2E/DX2 ! ! D15 D(2,1,15,19) -64.3483 estimate D2E/DX2 ! ! D16 D(4,1,15,10) -57.2584 estimate D2E/DX2 ! ! D17 D(4,1,15,14) 63.986 estimate D2E/DX2 ! ! D18 D(4,1,15,19) -179.2762 estimate D2E/DX2 ! ! D19 D(9,1,15,10) 169.2688 estimate D2E/DX2 ! ! D20 D(9,1,15,14) -69.4867 estimate D2E/DX2 ! ! D21 D(9,1,15,19) 47.2511 estimate D2E/DX2 ! ! D22 D(1,2,3,5) 108.231 estimate D2E/DX2 ! ! D23 D(1,2,3,6) -124.6461 estimate D2E/DX2 ! ! D24 D(1,2,3,7) -8.7452 estimate D2E/DX2 ! ! D25 D(2,3,7,4) 8.7461 estimate D2E/DX2 ! ! D26 D(5,3,7,4) -108.23 estimate D2E/DX2 ! ! D27 D(6,3,7,4) 124.647 estimate D2E/DX2 ! ! D28 D(1,4,7,3) -5.53 estimate D2E/DX2 ! ! D29 D(8,4,7,3) -159.1864 estimate D2E/DX2 ! ! D30 D(12,4,7,3) 108.398 estimate D2E/DX2 ! ! D31 D(1,4,12,11) 57.2565 estimate D2E/DX2 ! ! D32 D(1,4,12,13) -63.9881 estimate D2E/DX2 ! ! D33 D(1,4,12,16) 179.2743 estimate D2E/DX2 ! ! D34 D(7,4,12,11) -57.6713 estimate D2E/DX2 ! ! D35 D(7,4,12,13) -178.9159 estimate D2E/DX2 ! ! D36 D(7,4,12,16) 64.3465 estimate D2E/DX2 ! ! D37 D(8,4,12,11) -169.2704 estimate D2E/DX2 ! ! D38 D(8,4,12,13) 69.485 estimate D2E/DX2 ! ! D39 D(8,4,12,16) -47.2526 estimate D2E/DX2 ! ! D40 D(15,10,11,12) -0.0014 estimate D2E/DX2 ! ! D41 D(15,10,11,17) -169.1194 estimate D2E/DX2 ! ! D42 D(18,10,11,12) 169.1171 estimate D2E/DX2 ! ! D43 D(18,10,11,17) -0.0009 estimate D2E/DX2 ! ! D44 D(11,10,15,1) 65.1028 estimate D2E/DX2 ! ! D45 D(11,10,15,14) -35.4287 estimate D2E/DX2 ! ! D46 D(11,10,15,19) 169.0583 estimate D2E/DX2 ! ! D47 D(18,10,15,1) -103.9313 estimate D2E/DX2 ! ! D48 D(18,10,15,14) 155.5372 estimate D2E/DX2 ! ! D49 D(18,10,15,19) 0.0241 estimate D2E/DX2 ! ! D50 D(10,11,12,4) -65.1029 estimate D2E/DX2 ! ! D51 D(10,11,12,13) 35.4305 estimate D2E/DX2 ! ! D52 D(10,11,12,16) -169.0597 estimate D2E/DX2 ! ! D53 D(17,11,12,4) 103.9307 estimate D2E/DX2 ! ! D54 D(17,11,12,13) -155.5359 estimate D2E/DX2 ! ! D55 D(17,11,12,16) -0.0261 estimate D2E/DX2 ! ! D56 D(4,12,13,14) 68.1176 estimate D2E/DX2 ! ! D57 D(4,12,13,22) -171.3318 estimate D2E/DX2 ! ! D58 D(4,12,13,23) -56.4812 estimate D2E/DX2 ! ! D59 D(11,12,13,14) -33.7135 estimate D2E/DX2 ! ! D60 D(11,12,13,22) 86.8371 estimate D2E/DX2 ! ! D61 D(11,12,13,23) -158.3124 estimate D2E/DX2 ! ! D62 D(16,12,13,14) 169.6949 estimate D2E/DX2 ! ! D63 D(16,12,13,22) -69.7545 estimate D2E/DX2 ! ! D64 D(16,12,13,23) 45.0961 estimate D2E/DX2 ! ! D65 D(12,13,14,15) -0.0006 estimate D2E/DX2 ! ! D66 D(12,13,14,20) 119.6505 estimate D2E/DX2 ! ! D67 D(12,13,14,21) -124.969 estimate D2E/DX2 ! ! D68 D(22,13,14,15) -119.6518 estimate D2E/DX2 ! ! D69 D(22,13,14,20) -0.0007 estimate D2E/DX2 ! ! D70 D(22,13,14,21) 115.3798 estimate D2E/DX2 ! ! D71 D(23,13,14,15) 124.9676 estimate D2E/DX2 ! ! D72 D(23,13,14,20) -115.3813 estimate D2E/DX2 ! ! D73 D(23,13,14,21) -0.0008 estimate D2E/DX2 ! ! D74 D(13,14,15,1) -68.1144 estimate D2E/DX2 ! ! D75 D(13,14,15,10) 33.7138 estimate D2E/DX2 ! ! D76 D(13,14,15,19) -169.6914 estimate D2E/DX2 ! ! D77 D(20,14,15,1) 171.3352 estimate D2E/DX2 ! ! D78 D(20,14,15,10) -86.8366 estimate D2E/DX2 ! ! D79 D(20,14,15,19) 69.7582 estimate D2E/DX2 ! ! D80 D(21,14,15,1) 56.4848 estimate D2E/DX2 ! ! D81 D(21,14,15,10) 158.313 estimate D2E/DX2 ! ! D82 D(21,14,15,19) -45.0922 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622496 -0.699642 -0.955877 2 8 0 1.749195 -1.164259 -0.243924 3 6 0 2.403977 -0.000031 0.328121 4 6 0 0.622495 0.699712 -0.955811 5 1 0 2.237652 -0.000072 1.413306 6 1 0 3.449531 -0.000030 -0.004387 7 8 0 1.749221 1.164252 -0.243838 8 1 0 0.295199 1.414435 -1.686487 9 1 0 0.295121 -1.414324 -1.686554 10 6 0 -0.600326 -0.704036 1.452497 11 6 0 -0.600291 0.703898 1.452554 12 6 0 -0.990535 1.356678 0.291043 13 6 0 -2.081001 0.771338 -0.574213 14 6 0 -2.081057 -0.771223 -0.574260 15 6 0 -0.990630 -1.356701 0.290946 16 1 0 -0.836172 2.430073 0.189038 17 1 0 -0.138494 1.249274 2.270318 18 1 0 -0.138543 -1.249502 2.270210 19 1 0 -0.836306 -2.430089 0.188830 20 1 0 -3.054635 -1.136821 -0.182537 21 1 0 -2.018495 -1.156904 -1.608615 22 1 0 -3.054555 1.136987 -0.182480 23 1 0 -2.018397 1.157076 -1.608544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411452 0.000000 3 C 2.304730 1.453066 0.000000 4 C 1.399354 2.291424 2.304734 0.000000 5 H 2.951467 2.083347 1.097857 2.951465 0.000000 6 H 3.063808 2.074596 1.097153 3.063818 1.865075 7 O 2.291421 2.328511 1.453065 1.411458 2.083349 8 H 2.260583 3.293138 3.241343 1.073238 3.922075 9 H 1.073235 2.063503 3.241360 2.260599 3.922074 10 C 2.701033 2.934263 3.284156 3.043969 2.924247 11 C 3.043957 3.447917 3.284127 2.701008 2.924215 12 C 2.895709 3.761307 3.655783 2.141989 3.677151 13 C 3.101346 4.304187 4.639423 2.731234 4.816230 14 C 2.731292 3.864509 4.639457 3.101358 4.816258 15 C 2.142071 2.798171 3.655857 2.895757 3.677219 16 H 3.637810 4.448685 4.052569 2.536245 4.105220 17 H 3.845220 3.963575 3.434684 3.359915 2.818050 18 H 3.359935 3.145106 3.434719 3.845234 2.818096 19 H 2.536317 2.911085 4.052656 3.637851 4.105307 20 H 3.782919 4.804301 5.599063 4.182355 5.643334 21 H 2.758621 4.007234 4.964631 3.293631 5.346499 22 H 4.182350 5.326868 5.599026 3.782849 5.643305 23 H 3.293583 4.630932 4.964570 2.758542 5.346449 6 7 8 9 10 6 H 0.000000 7 O 2.074595 0.000000 8 H 3.844474 2.063494 0.000000 9 H 3.844505 3.293158 2.828759 0.000000 10 C 4.361133 3.447959 3.891414 3.340655 0.000000 11 C 4.361107 2.934259 3.340710 3.891353 1.407934 12 C 4.652109 2.798104 2.359464 3.638991 2.397453 13 C 5.613065 3.864470 2.701306 3.414729 2.911474 14 C 5.613101 4.304216 3.414783 2.701296 2.510941 15 C 4.652183 3.761380 3.639065 2.359445 1.388348 16 H 4.930524 2.911004 2.414356 4.424597 3.387417 17 H 4.428201 3.145104 3.983927 4.789532 2.167381 18 H 4.428233 3.963622 4.789587 3.983869 1.086016 19 H 4.930610 4.448757 4.424645 2.414326 2.152162 20 H 6.605165 5.326887 4.471259 3.682382 2.980650 21 H 5.814741 4.630990 3.459917 2.329197 3.403924 22 H 6.605124 4.804245 3.682372 4.471214 3.476457 23 H 5.814675 4.007171 2.329170 3.459848 3.852874 11 12 13 14 15 11 C 0.000000 12 C 1.388352 0.000000 13 C 2.510943 1.510102 0.000000 14 C 2.911464 2.542823 1.542561 0.000000 15 C 2.397450 2.713379 2.542825 1.510098 0.000000 16 H 2.152160 1.089224 2.209876 3.518616 3.791293 17 H 1.086015 2.157554 3.477515 3.993443 3.381591 18 H 2.167382 3.381592 3.993455 3.477517 2.157552 19 H 3.387414 3.791285 3.518613 2.209875 1.089222 20 H 3.476431 3.271441 2.177715 1.111289 2.129002 21 H 3.852875 3.314136 2.189066 1.105692 2.169045 22 H 2.980657 2.129006 1.111288 2.177718 3.271452 23 H 3.403927 2.169049 1.105691 2.189065 3.314128 16 17 18 19 20 16 H 0.000000 17 H 2.492542 0.000000 18 H 4.284534 2.498776 0.000000 19 H 4.860162 4.284536 2.492549 0.000000 20 H 4.216916 4.495979 3.812120 2.594502 0.000000 21 H 4.182804 4.936620 4.311389 2.499876 1.762864 22 H 2.594479 3.812117 4.496014 4.216934 2.273808 23 H 2.499896 4.311393 4.936618 4.182780 2.892965 21 22 23 21 H 0.000000 22 H 2.892960 0.000000 23 H 2.313980 1.762863 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 0.622496 -0.699642 -0.955877 2 8 0 1.749195 -1.164259 -0.243924 3 6 0 2.403977 -0.000031 0.328121 4 6 0 0.622495 0.699712 -0.955811 5 1 0 2.237652 -0.000072 1.413306 6 1 0 3.449531 -0.000030 -0.004387 7 8 0 1.749221 1.164252 -0.243838 8 1 0 0.295199 1.414435 -1.686487 9 1 0 0.295121 -1.414324 -1.686554 10 6 0 -0.600326 -0.704036 1.452497 11 6 0 -0.600291 0.703898 1.452554 12 6 0 -0.990535 1.356678 0.291043 13 6 0 -2.081001 0.771338 -0.574213 14 6 0 -2.081057 -0.771223 -0.574260 15 6 0 -0.990630 -1.356701 0.290946 16 1 0 -0.836172 2.430073 0.189038 17 1 0 -0.138494 1.249274 2.270318 18 1 0 -0.138543 -1.249502 2.270210 19 1 0 -0.836306 -2.430089 0.188830 20 1 0 -3.054635 -1.136821 -0.182537 21 1 0 -2.018495 -1.156904 -1.608615 22 1 0 -3.054555 1.136987 -0.182480 23 1 0 -2.018397 1.157076 -1.608544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9533485 1.0814411 0.9942958 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 1.176346994948 -1.322131813136 -1.806345792815 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 1.176346994948 -1.322131813136 -1.806345792815 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 1.176346994948 -1.322131813136 -1.806345792815 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 1.176346994948 -1.322131813136 -1.806345792815 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 3.305499593745 -2.200130567410 -0.460949603329 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 O2 Shell 6 SP 3 bf 17 - 20 3.305499593745 -2.200130567410 -0.460949603329 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 O2 Shell 7 SP 1 bf 21 - 24 3.305499593745 -2.200130567410 -0.460949603329 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 3.305499593745 -2.200130567410 -0.460949603329 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.542858113669 -0.000058414223 0.620058782358 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 4.542858113669 -0.000058414223 0.620058782358 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 4.542858113669 -0.000058414223 0.620058782358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.542858113669 -0.000058414223 0.620058782358 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.176344940770 1.322264009822 -1.806221070890 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 1.176344940770 1.322264009822 -1.806221070890 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 1.176344940770 1.322264009822 -1.806221070890 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.176344940770 1.322264009822 -1.806221070890 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.228549414621 -0.000135912541 2.670761235873 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.228549414621 -0.000135912541 2.670761235873 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 4.228549414621 -0.000135912541 2.670761235873 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 6.518668830812 -0.000056401624 -0.008290274636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 6.518668830812 -0.000056401624 -0.008290274636 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 6.518668830812 -0.000056401624 -0.008290274636 0.1100000000D+01 0.1000000000D+01 Atom O7 Shell 23 S 6 bf 71 - 71 3.305548452979 2.200117520005 -0.460787086881 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 O7 Shell 24 SP 3 bf 72 - 75 3.305548452979 2.200117520005 -0.460787086881 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 O7 Shell 25 SP 1 bf 76 - 79 3.305548452979 2.200117520005 -0.460787086881 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 26 D 1 bf 80 - 85 3.305548452979 2.200117520005 -0.460787086881 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 86 - 86 0.557845052387 2.672894702233 -3.186998602763 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 87 - 87 0.557845052387 2.672894702233 -3.186998602763 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 P 1 bf 88 - 90 0.557845052387 2.672894702233 -3.186998602763 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 30 S 3 bf 91 - 91 0.557697986183 -2.672685103712 -3.187125214414 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 31 S 1 bf 92 - 92 0.557697986183 -2.672685103712 -3.187125214414 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 P 1 bf 93 - 95 0.557697986183 -2.672685103712 -3.187125214414 0.1100000000D+01 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 -1.134451693804 -1.330435413470 2.744821492747 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 97 - 100 -1.134451693804 -1.330435413470 2.744821492747 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 101 - 104 -1.134451693804 -1.330435413470 2.744821492747 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 -1.134451693804 -1.330435413470 2.744821492747 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 111 - 111 -1.134385718849 1.330174259713 2.744929207137 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 C11 Shell 38 SP 3 bf 112 - 115 -1.134385718849 1.330174259713 2.744929207137 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 C11 Shell 39 SP 1 bf 116 - 119 -1.134385718849 1.330174259713 2.744929207137 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 120 - 125 -1.134385718849 1.330174259713 2.744929207137 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 126 - 126 -1.871840080565 2.563749638877 0.549991516803 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 42 SP 3 bf 127 - 130 -1.871840080565 2.563749638877 0.549991516803 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 43 SP 1 bf 131 - 134 -1.871840080565 2.563749638877 0.549991516803 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 135 - 140 -1.871840080565 2.563749638877 0.549991516803 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 141 - 141 -3.932522108999 1.457617216102 -1.085105358034 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 46 SP 3 bf 142 - 145 -3.932522108999 1.457617216102 -1.085105358034 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 47 SP 1 bf 146 - 149 -3.932522108999 1.457617216102 -1.085105358034 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 150 - 155 -3.932522108999 1.457617216102 -1.085105358034 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 49 S 6 bf 156 - 156 -3.932627752382 -1.457400617175 -1.085194175162 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 50 SP 3 bf 157 - 160 -3.932627752382 -1.457400617175 -1.085194175162 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 51 SP 1 bf 161 - 164 -3.932627752382 -1.457400617175 -1.085194175162 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 52 D 1 bf 165 - 170 -3.932627752382 -1.457400617175 -1.085194175162 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 53 S 6 bf 171 - 171 -1.872019285672 -2.563793565858 0.549808213368 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 54 SP 3 bf 172 - 175 -1.872019285672 -2.563793565858 0.549808213368 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 55 SP 1 bf 176 - 179 -1.872019285672 -2.563793565858 0.549808213368 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 56 D 1 bf 180 - 185 -1.872019285672 -2.563793565858 0.549808213368 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 57 S 3 bf 186 - 186 -1.580136411659 4.592172239426 0.357230002618 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 58 S 1 bf 187 - 187 -1.580136411659 4.592172239426 0.357230002618 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 59 P 1 bf 188 - 190 -1.580136411659 4.592172239426 0.357230002618 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 60 S 3 bf 191 - 191 -0.261715923953 2.360785593432 4.290279208470 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 61 S 1 bf 192 - 192 -0.261715923953 2.360785593432 4.290279208470 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 62 P 1 bf 193 - 195 -0.261715923953 2.360785593432 4.290279208470 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 63 S 3 bf 196 - 196 -0.261808226878 -2.361216714002 4.290075118047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 64 S 1 bf 197 - 197 -0.261808226878 -2.361216714002 4.290075118047 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 65 P 1 bf 198 - 200 -0.261808226878 -2.361216714002 4.290075118047 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 66 S 3 bf 201 - 201 -1.580389063797 -4.592202902047 0.356836939582 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 67 S 1 bf 202 - 202 -1.580389063797 -4.592202902047 0.356836939582 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 68 P 1 bf 203 - 205 -1.580389063797 -4.592202902047 0.356836939582 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 69 S 3 bf 206 - 206 -5.772423498419 -2.148280826320 -0.344944985209 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 70 S 1 bf 207 - 207 -5.772423498419 -2.148280826320 -0.344944985209 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 71 P 1 bf 208 - 210 -5.772423498419 -2.148280826320 -0.344944985209 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 72 S 3 bf 211 - 211 -3.814402660731 -2.186232074480 -3.039841849343 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 73 S 1 bf 212 - 212 -3.814402660731 -2.186232074480 -3.039841849343 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 74 P 1 bf 213 - 215 -3.814402660731 -2.186232074480 -3.039841849343 0.1100000000D+01 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 -5.772272587546 2.148593572454 -0.344837270820 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 -5.772272587546 2.148593572454 -0.344837270820 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 -5.772272587546 2.148593572454 -0.344837270820 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -3.814217739508 2.186556402506 -3.039707678787 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -3.814217739508 2.186556402506 -3.039707678787 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -3.814217739508 2.186556402506 -3.039707678787 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6045819107 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= 225 RedAO= T EigKep= 9.10D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 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. 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) = -500.502789451 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0095 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.16433 -19.16433 -10.28708 -10.24316 -10.24262 Alpha occ. eigenvalues -- -10.18755 -10.18752 -10.18729 -10.18715 -10.16937 Alpha occ. eigenvalues -- -10.16886 -1.08262 -0.99367 -0.83754 -0.75781 Alpha occ. eigenvalues -- -0.73829 -0.73410 -0.63844 -0.60796 -0.60491 Alpha occ. eigenvalues -- -0.58877 -0.52749 -0.50045 -0.49132 -0.47288 Alpha occ. eigenvalues -- -0.45533 -0.44237 -0.42494 -0.41080 -0.39849 Alpha occ. eigenvalues -- -0.39236 -0.38362 -0.36018 -0.35573 -0.34224 Alpha occ. eigenvalues -- -0.33178 -0.32294 -0.31905 -0.27367 -0.19920 Alpha occ. eigenvalues -- -0.18732 Alpha virt. eigenvalues -- 0.00511 0.01802 0.07794 0.10056 0.10619 Alpha virt. eigenvalues -- 0.11317 0.12915 0.13646 0.14022 0.14519 Alpha virt. eigenvalues -- 0.16555 0.17082 0.17670 0.18569 0.19373 Alpha virt. eigenvalues -- 0.20107 0.20464 0.24239 0.24287 0.24497 Alpha virt. eigenvalues -- 0.30747 0.31137 0.32556 0.35943 0.43198 Alpha virt. eigenvalues -- 0.46480 0.47450 0.49326 0.50302 0.52213 Alpha virt. eigenvalues -- 0.53455 0.53475 0.56332 0.56647 0.57232 Alpha virt. eigenvalues -- 0.58066 0.60219 0.63131 0.64816 0.65667 Alpha virt. eigenvalues -- 0.68539 0.69455 0.71990 0.73729 0.76394 Alpha virt. eigenvalues -- 0.76608 0.78926 0.80246 0.82112 0.82673 Alpha virt. eigenvalues -- 0.83232 0.83317 0.84295 0.84890 0.86848 Alpha virt. eigenvalues -- 0.86987 0.87585 0.87856 0.89256 0.92219 Alpha virt. eigenvalues -- 0.92835 0.92963 0.95236 0.96912 1.02313 Alpha virt. eigenvalues -- 1.04773 1.06964 1.10423 1.12720 1.13630 Alpha virt. eigenvalues -- 1.17156 1.20900 1.21395 1.23385 1.27720 Alpha virt. eigenvalues -- 1.30263 1.35071 1.37195 1.37799 1.40939 Alpha virt. eigenvalues -- 1.41755 1.44788 1.47903 1.55656 1.60163 Alpha virt. eigenvalues -- 1.60213 1.61098 1.65221 1.67926 1.69250 Alpha virt. eigenvalues -- 1.70465 1.71425 1.76482 1.81356 1.84069 Alpha virt. eigenvalues -- 1.84406 1.87431 1.89655 1.91117 1.91385 Alpha virt. eigenvalues -- 1.91685 1.93294 1.93760 1.95457 1.97496 Alpha virt. eigenvalues -- 1.98478 2.01524 2.02020 2.02234 2.04662 Alpha virt. eigenvalues -- 2.06393 2.08325 2.09823 2.15817 2.18577 Alpha virt. eigenvalues -- 2.19183 2.24728 2.25160 2.26399 2.28994 Alpha virt. eigenvalues -- 2.30834 2.32404 2.33481 2.36015 2.38981 Alpha virt. eigenvalues -- 2.39850 2.41652 2.41964 2.45533 2.45806 Alpha virt. eigenvalues -- 2.46402 2.47998 2.48733 2.51259 2.53068 Alpha virt. eigenvalues -- 2.55606 2.56895 2.57183 2.58731 2.59178 Alpha virt. eigenvalues -- 2.61363 2.62277 2.64053 2.69674 2.73211 Alpha virt. eigenvalues -- 2.73551 2.75778 2.76209 2.77372 2.77859 Alpha virt. eigenvalues -- 2.79957 2.84720 2.86186 2.89292 2.92138 Alpha virt. eigenvalues -- 2.96397 2.97689 3.06258 3.09974 3.11278 Alpha virt. eigenvalues -- 3.21657 3.25733 3.25765 3.28150 3.29236 Alpha virt. eigenvalues -- 3.32460 3.34407 3.38647 3.39552 3.47324 Alpha virt. eigenvalues -- 3.52774 3.68844 3.76763 4.06931 4.22723 Alpha virt. eigenvalues -- 4.25998 4.38127 4.42790 4.53421 4.54759 Alpha virt. eigenvalues -- 4.60412 4.70807 4.82272 5.07897 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16433 -19.16433 -10.28708 -10.24316 -10.24262 1 1 C 1S 0.00001 0.00000 -0.00015 0.70248 -0.70209 2 2S 0.00018 0.00016 -0.00044 0.03471 -0.03578 3 2PX 0.00026 0.00007 0.00001 0.00031 -0.00025 4 2PY -0.00015 -0.00008 -0.00014 -0.00025 -0.00010 5 2PZ 0.00015 0.00004 -0.00001 0.00051 -0.00059 6 3S -0.00190 -0.00071 0.00103 -0.00811 0.02137 7 3PX -0.00125 0.00000 0.00074 0.00014 0.00021 8 3PY 0.00071 0.00029 0.00052 0.00073 0.00544 9 3PZ -0.00085 0.00007 0.00078 -0.00112 0.00373 10 4XX 0.00014 0.00002 0.00006 -0.00631 0.00601 11 4YY 0.00015 -0.00006 -0.00004 -0.00632 0.00557 12 4ZZ 0.00008 -0.00001 -0.00006 -0.00625 0.00591 13 4XY -0.00006 -0.00006 0.00004 -0.00006 -0.00008 14 4XZ 0.00009 0.00001 0.00015 0.00019 -0.00018 15 4YZ -0.00002 -0.00005 0.00000 0.00016 -0.00011 16 2 O 1S 0.91246 0.39103 -0.00008 -0.00003 0.00014 17 2S 0.02363 0.01020 -0.00008 0.00005 0.00041 18 2PX -0.00022 -0.00009 -0.00008 0.00008 -0.00004 19 2PY 0.00080 0.00033 0.00000 0.00004 0.00004 20 2PZ -0.00009 -0.00002 -0.00006 0.00006 0.00000 21 3S 0.01202 0.00495 0.00174 0.00032 -0.00409 22 3PX -0.00041 -0.00005 0.00060 -0.00047 0.00072 23 3PY 0.00029 0.00023 -0.00009 -0.00065 -0.00052 24 3PZ -0.00016 -0.00004 0.00045 -0.00026 -0.00006 25 4XX -0.00754 -0.00320 -0.00019 -0.00018 0.00040 26 4YY -0.00759 -0.00328 -0.00052 -0.00003 0.00039 27 4ZZ -0.00753 -0.00320 -0.00007 -0.00007 0.00034 28 4XY -0.00001 0.00000 -0.00018 0.00008 -0.00015 29 4XZ -0.00002 -0.00004 -0.00018 -0.00028 0.00035 30 4YZ -0.00002 0.00000 -0.00018 0.00004 -0.00012 31 3 C 1S 0.00001 0.00003 0.99310 0.00002 0.00000 32 2S 0.00009 0.00022 0.04846 -0.00067 0.00000 33 2PX -0.00006 -0.00015 -0.00072 -0.00005 0.00000 34 2PY -0.00038 0.00015 0.00000 0.00000 -0.00013 35 2PZ -0.00006 -0.00015 -0.00055 -0.00008 0.00000 36 3S -0.00098 -0.00246 -0.01423 0.00305 0.00000 37 3PX 0.00022 0.00054 0.00115 -0.00154 0.00000 38 3PY 0.00096 -0.00038 0.00000 0.00000 -0.00022 39 3PZ 0.00022 0.00054 0.00025 -0.00073 0.00000 40 4XX 0.00007 0.00018 -0.00857 0.00008 0.00000 41 4YY 0.00016 0.00041 -0.00874 -0.00001 0.00000 42 4ZZ 0.00007 0.00017 -0.00863 -0.00004 0.00000 43 4XY 0.00016 -0.00006 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00007 -0.00005 0.00018 0.00000 45 4YZ 0.00016 -0.00006 0.00000 0.00000 -0.00001 46 4 C 1S -0.00001 0.00000 -0.00015 0.70172 0.70284 47 2S -0.00002 0.00024 -0.00044 0.03467 0.03582 48 2PX -0.00014 0.00023 0.00001 0.00031 0.00025 49 2PY -0.00005 0.00016 0.00014 0.00025 -0.00010 50 2PZ -0.00008 0.00013 -0.00001 0.00051 0.00059 51 3S 0.00088 -0.00182 0.00103 -0.00809 -0.02137 52 3PX 0.00091 -0.00086 0.00074 0.00014 -0.00021 53 3PY 0.00031 -0.00070 -0.00052 -0.00073 0.00544 54 3PZ 0.00066 -0.00054 0.00078 -0.00112 -0.00373 55 4XX -0.00009 0.00011 0.00006 -0.00630 -0.00601 56 4YY -0.00015 0.00006 -0.00004 -0.00632 -0.00558 57 4ZZ -0.00006 0.00005 -0.00006 -0.00625 -0.00592 58 4XY 0.00000 0.00009 -0.00004 0.00006 -0.00008 59 4XZ -0.00006 0.00007 0.00015 0.00019 0.00018 60 4YZ 0.00002 0.00006 0.00000 -0.00016 -0.00011 61 5 H 1S 0.00005 0.00011 -0.00008 -0.00015 0.00000 62 2S 0.00000 -0.00001 0.00282 -0.00030 0.00000 63 3PX 0.00000 0.00001 -0.00009 0.00013 0.00000 64 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 65 3PZ 0.00003 0.00007 0.00005 0.00004 0.00000 66 6 H 1S 0.00005 0.00013 -0.00024 -0.00009 0.00000 67 2S 0.00002 0.00004 0.00230 0.00015 0.00000 68 3PX 0.00003 0.00007 0.00011 0.00004 0.00000 69 3PY 0.00003 -0.00001 0.00000 0.00000 0.00001 70 3PZ 0.00000 0.00000 -0.00008 0.00008 0.00000 71 7 O 1S -0.39102 0.91247 -0.00008 -0.00003 -0.00014 72 2S -0.01008 0.02368 -0.00008 0.00005 -0.00041 73 2PX 0.00010 -0.00022 -0.00008 0.00008 0.00004 74 2PY 0.00035 -0.00079 0.00000 -0.00004 0.00004 75 2PZ 0.00005 -0.00008 -0.00006 0.00006 0.00000 76 3S -0.00529 0.01187 0.00174 0.00032 0.00410 77 3PX 0.00026 -0.00032 0.00060 -0.00047 -0.00072 78 3PY 0.00005 -0.00037 0.00009 0.00065 -0.00052 79 3PZ 0.00009 -0.00014 0.00045 -0.00026 0.00006 80 4XX 0.00325 -0.00752 -0.00019 -0.00018 -0.00040 81 4YY 0.00323 -0.00761 -0.00052 -0.00003 -0.00039 82 4ZZ 0.00325 -0.00751 -0.00007 -0.00007 -0.00034 83 4XY -0.00001 0.00001 0.00018 -0.00008 -0.00015 84 4XZ -0.00001 -0.00004 -0.00018 -0.00028 -0.00035 85 4YZ -0.00001 0.00001 0.00018 -0.00004 -0.00012 86 8 H 1S 0.00004 0.00010 0.00006 -0.00027 -0.00019 87 2S 0.00010 0.00011 0.00034 0.00153 0.00037 88 3PX -0.00002 -0.00002 -0.00002 -0.00007 -0.00015 89 3PY -0.00004 0.00003 -0.00001 0.00010 0.00004 90 3PZ 0.00003 -0.00002 -0.00001 -0.00005 -0.00017 91 9 H 1S 0.00004 0.00010 0.00006 -0.00027 0.00019 92 2S 0.00000 0.00014 0.00034 0.00153 -0.00037 93 3PX 0.00000 -0.00002 -0.00002 -0.00007 0.00015 94 3PY -0.00005 0.00001 0.00001 -0.00010 0.00004 95 3PZ -0.00004 0.00001 -0.00001 -0.00005 0.00017 96 10 C 1S 0.00003 -0.00001 -0.00006 -0.00014 0.00017 97 2S 0.00007 -0.00004 -0.00015 -0.00024 0.00049 98 2PX 0.00006 0.00001 -0.00008 -0.00004 0.00000 99 2PY -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 100 2PZ -0.00003 -0.00001 -0.00001 0.00014 -0.00015 101 3S -0.00080 0.00040 0.00145 -0.00012 -0.00144 102 3PX -0.00008 0.00003 0.00008 0.00005 -0.00036 103 3PY -0.00029 0.00010 -0.00029 0.00035 -0.00183 104 3PZ 0.00027 -0.00009 -0.00040 -0.00017 -0.00014 105 4XX 0.00007 -0.00001 -0.00010 -0.00014 0.00018 106 4YY 0.00006 0.00000 -0.00006 -0.00014 0.00018 107 4ZZ 0.00004 0.00000 -0.00004 -0.00014 0.00013 108 4XY -0.00001 0.00001 -0.00003 0.00007 -0.00010 109 4XZ -0.00002 -0.00001 0.00003 -0.00007 0.00005 110 4YZ 0.00001 0.00000 0.00000 0.00006 0.00000 111 11 C 1S -0.00002 0.00001 -0.00006 -0.00014 -0.00017 112 2S -0.00008 0.00002 -0.00015 -0.00023 -0.00049 113 2PX -0.00004 0.00004 -0.00008 -0.00004 0.00000 114 2PY 0.00000 0.00002 0.00003 0.00004 -0.00004 115 2PZ 0.00001 -0.00003 -0.00001 0.00014 0.00015 116 3S 0.00086 -0.00026 0.00145 -0.00012 0.00144 117 3PX 0.00008 -0.00003 0.00008 0.00004 0.00036 118 3PY -0.00028 0.00013 0.00029 -0.00035 -0.00183 119 3PZ -0.00026 0.00012 -0.00040 -0.00017 0.00014 120 4XX -0.00006 0.00004 -0.00010 -0.00014 -0.00018 121 4YY -0.00004 0.00004 -0.00006 -0.00014 -0.00018 122 4ZZ -0.00003 0.00003 -0.00004 -0.00014 -0.00013 123 4XY -0.00002 0.00000 0.00003 -0.00007 -0.00010 124 4XZ 0.00001 -0.00002 0.00003 -0.00007 -0.00005 125 4YZ 0.00001 0.00000 0.00000 -0.00006 0.00000 126 12 C 1S 0.00000 -0.00001 0.00005 -0.00007 -0.00021 127 2S 0.00006 -0.00009 0.00018 -0.00048 -0.00105 128 2PX -0.00002 0.00007 0.00002 -0.00005 0.00003 129 2PY 0.00001 0.00000 -0.00003 0.00003 0.00008 130 2PZ -0.00001 0.00002 0.00000 -0.00004 -0.00014 131 3S -0.00064 0.00072 -0.00131 0.00204 0.00457 132 3PX 0.00004 -0.00031 -0.00036 0.00117 0.00166 133 3PY 0.00027 -0.00024 0.00064 -0.00035 -0.00128 134 3PZ 0.00009 -0.00039 -0.00048 -0.00009 0.00025 135 4XX -0.00003 0.00004 0.00004 -0.00004 -0.00007 136 4YY -0.00002 0.00001 0.00006 -0.00024 -0.00032 137 4ZZ 0.00000 0.00002 0.00005 -0.00012 -0.00019 138 4XY 0.00000 0.00001 0.00003 -0.00010 -0.00016 139 4XZ -0.00001 0.00000 -0.00003 -0.00011 -0.00014 140 4YZ 0.00000 0.00002 0.00001 0.00002 0.00004 141 13 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00006 142 2S -0.00009 0.00012 -0.00005 -0.00012 -0.00012 143 2PX -0.00001 0.00000 -0.00001 -0.00012 -0.00014 144 2PY -0.00001 -0.00002 0.00004 0.00003 -0.00002 145 2PZ 0.00001 -0.00002 0.00002 0.00006 0.00001 146 3S 0.00070 -0.00085 0.00009 0.00029 -0.00022 147 3PX 0.00040 -0.00042 0.00024 0.00041 0.00058 148 3PY -0.00016 -0.00004 -0.00021 0.00006 0.00022 149 3PZ 0.00006 -0.00012 0.00009 -0.00038 -0.00060 150 4XX -0.00001 0.00001 0.00000 -0.00007 -0.00005 151 4YY -0.00001 0.00003 -0.00004 -0.00006 -0.00005 152 4ZZ -0.00001 0.00003 -0.00002 -0.00003 -0.00005 153 4XY 0.00000 -0.00002 -0.00001 0.00006 0.00000 154 4XZ 0.00001 -0.00002 0.00002 -0.00001 0.00000 155 4YZ 0.00000 -0.00001 -0.00001 0.00001 0.00005 156 14 C 1S 0.00003 0.00001 -0.00002 -0.00007 0.00006 157 2S 0.00015 0.00003 -0.00005 -0.00012 0.00012 158 2PX 0.00001 -0.00001 -0.00001 -0.00012 0.00014 159 2PY 0.00000 0.00002 -0.00004 -0.00003 -0.00002 160 2PZ -0.00002 -0.00001 0.00002 0.00006 -0.00001 161 3S -0.00109 -0.00014 0.00009 0.00029 0.00023 162 3PX -0.00058 -0.00003 0.00024 0.00041 -0.00058 163 3PY -0.00009 0.00014 0.00021 -0.00006 0.00022 164 3PZ -0.00013 -0.00005 0.00009 -0.00039 0.00060 165 4XX 0.00002 0.00000 0.00000 -0.00007 0.00005 166 4YY 0.00003 0.00001 -0.00004 -0.00006 0.00005 167 4ZZ 0.00003 0.00001 -0.00002 -0.00003 0.00005 168 4XY 0.00001 0.00001 0.00001 -0.00006 0.00000 169 4XZ -0.00002 -0.00001 0.00002 -0.00001 0.00000 170 4YZ 0.00001 0.00000 0.00001 -0.00001 0.00005 171 15 C 1S -0.00001 0.00000 0.00005 -0.00008 0.00021 172 2S -0.00010 -0.00003 0.00018 -0.00048 0.00105 173 2PX 0.00006 0.00004 0.00002 -0.00005 -0.00003 174 2PY 0.00000 -0.00001 0.00003 -0.00003 0.00008 175 2PZ 0.00002 0.00001 0.00000 -0.00004 0.00014 176 3S 0.00096 0.00008 -0.00131 0.00205 -0.00456 177 3PX -0.00024 -0.00020 -0.00036 0.00117 -0.00166 178 3PY 0.00036 -0.00002 -0.00064 0.00035 -0.00128 179 3PZ -0.00033 -0.00022 -0.00048 -0.00009 -0.00025 180 4XX 0.00005 0.00000 0.00004 -0.00004 0.00007 181 4YY 0.00002 -0.00001 0.00006 -0.00024 0.00032 182 4ZZ 0.00001 0.00001 0.00005 -0.00012 0.00019 183 4XY -0.00001 -0.00001 -0.00003 0.00010 -0.00016 184 4XZ 0.00001 0.00000 -0.00003 -0.00011 0.00014 185 4YZ -0.00001 -0.00001 -0.00001 -0.00002 0.00004 186 16 H 1S 0.00000 0.00001 0.00001 -0.00008 -0.00012 187 2S -0.00004 0.00002 -0.00017 -0.00013 -0.00014 188 3PX -0.00001 0.00004 0.00003 -0.00006 -0.00011 189 3PY -0.00001 0.00000 0.00001 -0.00005 -0.00004 190 3PZ 0.00000 0.00002 0.00002 0.00000 0.00001 191 17 H 1S -0.00002 0.00002 -0.00004 0.00011 0.00002 192 2S 0.00002 -0.00002 -0.00025 0.00002 0.00008 193 3PX -0.00002 0.00001 -0.00002 -0.00005 -0.00007 194 3PY 0.00001 0.00001 0.00000 -0.00003 0.00003 195 3PZ 0.00001 -0.00001 0.00004 -0.00003 -0.00004 196 18 H 1S 0.00003 0.00000 -0.00004 0.00011 -0.00002 197 2S -0.00003 0.00000 -0.00025 0.00002 -0.00008 198 3PX 0.00002 0.00000 -0.00002 -0.00005 0.00007 199 3PY 0.00000 -0.00001 0.00000 0.00003 0.00003 200 3PZ -0.00001 0.00000 0.00004 -0.00003 0.00004 201 19 H 1S 0.00001 0.00001 0.00001 -0.00008 0.00012 202 2S 0.00004 -0.00001 -0.00017 -0.00013 0.00014 203 3PX 0.00003 0.00002 0.00003 -0.00006 0.00011 204 3PY 0.00000 0.00000 -0.00001 0.00005 -0.00004 205 3PZ 0.00002 0.00001 0.00002 0.00000 -0.00002 206 20 H 1S 0.00000 0.00001 0.00002 0.00003 -0.00007 207 2S -0.00012 0.00001 0.00009 0.00044 -0.00052 208 3PX 0.00000 0.00000 0.00001 0.00006 -0.00005 209 3PY 0.00000 -0.00001 -0.00001 0.00002 -0.00002 210 3PZ 0.00001 0.00000 -0.00002 0.00001 -0.00001 211 21 H 1S 0.00007 0.00001 -0.00001 -0.00006 0.00007 212 2S -0.00003 0.00000 0.00007 -0.00039 0.00028 213 3PX 0.00002 0.00000 -0.00002 -0.00004 0.00003 214 3PY 0.00000 0.00000 -0.00001 -0.00001 -0.00002 215 3PZ -0.00001 0.00000 0.00001 -0.00002 0.00000 216 22 H 1S 0.00000 0.00001 0.00002 0.00003 0.00007 217 2S 0.00009 -0.00008 0.00009 0.00044 0.00052 218 3PX 0.00000 0.00000 0.00001 0.00006 0.00005 219 3PY 0.00000 0.00001 0.00001 -0.00002 -0.00002 220 3PZ -0.00001 0.00001 -0.00002 0.00001 0.00001 221 23 H 1S -0.00004 0.00006 -0.00001 -0.00006 -0.00007 222 2S 0.00002 -0.00002 0.00007 -0.00039 -0.00028 223 3PX -0.00001 0.00001 -0.00002 -0.00004 -0.00003 224 3PY 0.00000 0.00000 0.00001 0.00001 -0.00002 225 3PZ 0.00000 -0.00001 0.00001 -0.00002 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.18755 -10.18752 -10.18729 -10.18715 -10.16937 1 1 C 1S -0.00012 -0.00026 0.00012 -0.00012 0.00000 2 2S -0.00053 -0.00143 0.00038 -0.00062 -0.00025 3 2PX 0.00007 0.00008 0.00007 -0.00006 0.00009 4 2PY -0.00003 0.00011 0.00007 -0.00001 -0.00014 5 2PZ 0.00001 -0.00002 0.00001 -0.00008 -0.00015 6 3S 0.00224 0.00974 -0.00184 0.00520 0.00075 7 3PX -0.00075 -0.00132 -0.00035 0.00184 0.00029 8 3PY -0.00059 0.00146 0.00039 0.00129 0.00038 9 3PZ 0.00041 0.00329 -0.00104 0.00343 0.00087 10 4XX -0.00006 0.00001 -0.00005 0.00011 -0.00015 11 4YY -0.00016 -0.00026 0.00006 0.00003 -0.00016 12 4ZZ -0.00019 -0.00022 0.00002 0.00000 -0.00015 13 4XY 0.00006 0.00000 0.00002 0.00002 -0.00005 14 4XZ -0.00011 -0.00009 0.00004 0.00002 0.00001 15 4YZ -0.00003 0.00003 0.00011 -0.00003 -0.00008 16 2 O 1S -0.00001 0.00006 -0.00005 0.00011 0.00007 17 2S -0.00003 0.00035 -0.00025 0.00053 0.00036 18 2PX 0.00001 -0.00002 0.00002 -0.00004 0.00002 19 2PY 0.00000 0.00002 -0.00001 0.00001 0.00004 20 2PZ -0.00002 0.00000 0.00004 -0.00003 -0.00003 21 3S 0.00003 -0.00242 0.00142 -0.00345 -0.00212 22 3PX 0.00015 0.00111 -0.00055 0.00119 0.00021 23 3PY 0.00012 -0.00040 0.00013 -0.00044 -0.00077 24 3PZ 0.00017 0.00016 -0.00038 0.00048 -0.00007 25 4XX -0.00004 0.00003 -0.00009 0.00016 0.00021 26 4YY -0.00003 0.00016 -0.00014 0.00032 0.00004 27 4ZZ 0.00001 0.00022 -0.00018 0.00032 0.00020 28 4XY -0.00001 0.00006 -0.00004 0.00008 0.00004 29 4XZ -0.00001 -0.00002 0.00005 -0.00004 -0.00003 30 4YZ -0.00002 -0.00002 -0.00001 0.00003 -0.00004 31 3 C 1S 0.00002 0.00000 -0.00002 0.00000 -0.00002 32 2S 0.00013 0.00000 -0.00018 0.00000 -0.00019 33 2PX -0.00007 0.00000 0.00007 0.00000 0.00018 34 2PY 0.00000 -0.00009 0.00000 -0.00007 0.00000 35 2PZ 0.00006 0.00000 -0.00001 0.00000 -0.00016 36 3S -0.00071 -0.00001 0.00072 0.00000 0.00135 37 3PX 0.00067 0.00001 -0.00051 0.00000 -0.00172 38 3PY 0.00000 0.00022 0.00000 0.00024 0.00000 39 3PZ -0.00037 -0.00001 0.00015 0.00000 0.00004 40 4XX 0.00006 0.00000 -0.00006 0.00000 -0.00022 41 4YY 0.00004 0.00000 -0.00003 0.00000 0.00002 42 4ZZ 0.00004 0.00000 -0.00008 0.00000 -0.00005 43 4XY 0.00000 0.00004 0.00000 0.00001 0.00000 44 4XZ -0.00002 0.00000 0.00002 0.00000 0.00009 45 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 46 4 C 1S -0.00013 0.00025 0.00012 0.00012 0.00000 47 2S -0.00059 0.00141 0.00038 0.00062 -0.00025 48 2PX 0.00007 -0.00008 0.00007 0.00006 0.00009 49 2PY 0.00002 0.00011 -0.00007 -0.00001 0.00014 50 2PZ 0.00001 0.00002 0.00001 0.00008 -0.00015 51 3S 0.00261 -0.00966 -0.00180 -0.00519 0.00073 52 3PX -0.00080 0.00129 -0.00036 -0.00184 0.00029 53 3PY 0.00053 0.00148 -0.00040 0.00129 -0.00037 54 3PZ 0.00054 -0.00328 -0.00102 -0.00343 0.00086 55 4XX -0.00006 -0.00001 -0.00005 -0.00011 -0.00015 56 4YY -0.00017 0.00025 0.00006 -0.00003 -0.00016 57 4ZZ -0.00020 0.00022 0.00002 0.00000 -0.00015 58 4XY -0.00006 -0.00001 -0.00002 0.00002 0.00005 59 4XZ -0.00011 0.00009 0.00004 -0.00002 0.00001 60 4YZ 0.00003 0.00003 -0.00011 -0.00003 0.00008 61 5 H 1S 0.00012 0.00000 -0.00007 0.00000 -0.00033 62 2S 0.00037 0.00001 -0.00022 0.00000 0.00008 63 3PX -0.00004 0.00000 0.00003 0.00000 0.00008 64 3PY 0.00000 -0.00002 0.00000 -0.00002 0.00000 65 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00001 66 6 H 1S -0.00005 0.00000 0.00003 0.00000 0.00012 67 2S -0.00031 -0.00001 0.00019 0.00000 0.00074 68 3PX 0.00003 0.00000 -0.00002 0.00000 -0.00008 69 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 70 3PZ 0.00000 0.00000 0.00001 0.00000 0.00006 71 7 O 1S 0.00000 -0.00006 -0.00005 -0.00011 0.00007 72 2S -0.00002 -0.00035 -0.00025 -0.00053 0.00036 73 2PX 0.00001 0.00002 0.00002 0.00004 0.00002 74 2PY 0.00000 0.00002 0.00001 0.00001 -0.00004 75 2PZ -0.00002 0.00000 0.00004 0.00003 -0.00003 76 3S -0.00007 0.00243 0.00141 0.00345 -0.00211 77 3PX 0.00019 -0.00110 -0.00054 -0.00119 0.00021 78 3PY -0.00011 -0.00041 -0.00013 -0.00044 0.00077 79 3PZ 0.00018 -0.00016 -0.00038 -0.00048 -0.00008 80 4XX -0.00003 -0.00003 -0.00009 -0.00016 0.00021 81 4YY -0.00003 -0.00016 -0.00014 -0.00032 0.00004 82 4ZZ 0.00002 -0.00022 -0.00018 -0.00032 0.00020 83 4XY 0.00001 0.00006 0.00004 0.00008 -0.00004 84 4XZ -0.00001 0.00002 0.00005 0.00004 -0.00003 85 4YZ 0.00002 -0.00002 0.00001 0.00003 0.00004 86 8 H 1S -0.00013 0.00029 0.00003 -0.00014 0.00009 87 2S -0.00053 -0.00007 -0.00024 -0.00105 0.00043 88 3PX 0.00001 -0.00007 0.00005 0.00006 0.00001 89 3PY -0.00003 0.00001 0.00008 0.00006 -0.00007 90 3PZ 0.00000 0.00005 -0.00002 0.00005 0.00003 91 9 H 1S -0.00012 -0.00030 0.00003 0.00014 0.00009 92 2S -0.00053 0.00005 -0.00024 0.00105 0.00043 93 3PX 0.00001 0.00007 0.00005 -0.00006 0.00001 94 3PY 0.00003 0.00001 -0.00008 0.00006 0.00007 95 3PZ 0.00000 -0.00005 -0.00002 -0.00005 0.00003 96 10 C 1S 0.00849 0.01042 -0.00717 0.00416 0.70307 97 2S 0.00000 0.00018 -0.00031 0.00034 0.03506 98 2PX 0.00010 0.00010 0.00001 -0.00001 0.00018 99 2PY 0.00002 0.00013 -0.00010 -0.00001 -0.00013 100 2PZ 0.00016 0.00001 -0.00001 -0.00014 -0.00026 101 3S 0.00308 0.01009 -0.00167 0.00371 -0.00835 102 3PX -0.00048 -0.00242 0.00019 -0.00097 -0.00009 103 3PY -0.00050 -0.00012 0.00029 0.00031 0.00062 104 3PZ -0.00145 -0.00569 0.00057 -0.00161 0.00142 105 4XX -0.00024 -0.00015 0.00007 0.00002 -0.00659 106 4YY -0.00016 -0.00022 0.00008 0.00000 -0.00666 107 4ZZ -0.00024 -0.00018 0.00009 0.00000 -0.00644 108 4XY -0.00005 -0.00010 0.00002 0.00001 -0.00003 109 4XZ 0.00000 -0.00001 0.00005 -0.00002 0.00016 110 4YZ -0.00007 -0.00011 0.00016 -0.00006 -0.00007 111 11 C 1S 0.00888 -0.01011 -0.00712 -0.00415 0.70067 112 2S 0.00001 -0.00018 -0.00031 -0.00034 0.03494 113 2PX 0.00011 -0.00009 0.00001 0.00001 0.00018 114 2PY -0.00003 0.00013 0.00010 -0.00001 0.00013 115 2PZ 0.00016 0.00000 -0.00001 0.00014 -0.00025 116 3S 0.00347 -0.00997 -0.00163 -0.00370 -0.00829 117 3PX -0.00057 0.00240 0.00018 0.00097 -0.00009 118 3PY 0.00051 -0.00010 -0.00029 0.00031 -0.00063 119 3PZ -0.00167 0.00563 0.00055 0.00161 0.00141 120 4XX -0.00024 0.00014 0.00007 -0.00002 -0.00657 121 4YY -0.00017 0.00021 0.00008 0.00000 -0.00664 122 4ZZ -0.00025 0.00018 0.00009 0.00000 -0.00642 123 4XY 0.00005 -0.00010 -0.00002 0.00001 0.00003 124 4XZ 0.00000 0.00001 0.00005 0.00002 0.00016 125 4YZ 0.00008 -0.00011 -0.00016 -0.00006 0.00007 126 12 C 1S 0.56681 -0.64744 -0.42965 -0.24774 -0.01145 127 2S 0.02846 -0.03410 -0.02173 -0.01331 -0.00075 128 2PX 0.00013 -0.00011 0.00002 -0.00013 -0.00002 129 2PY -0.00003 0.00046 0.00010 0.00022 0.00006 130 2PZ -0.00004 0.00024 0.00012 0.00003 -0.00022 131 3S -0.00952 0.02198 0.01024 0.01355 0.00266 132 3PX -0.00120 0.00090 -0.00081 -0.00134 0.00058 133 3PY 0.00092 -0.00696 -0.00131 -0.00457 -0.00064 134 3PZ -0.00068 0.00106 -0.00111 -0.00099 0.00144 135 4XX -0.00531 0.00557 0.00375 0.00189 0.00003 136 4YY -0.00488 0.00513 0.00361 0.00179 0.00008 137 4ZZ -0.00515 0.00541 0.00367 0.00191 -0.00010 138 4XY 0.00002 -0.00006 -0.00007 -0.00006 0.00000 139 4XZ 0.00008 0.00002 -0.00015 -0.00008 -0.00004 140 4YZ -0.00012 0.00008 0.00003 -0.00005 0.00004 141 13 C 1S 0.43497 -0.23851 0.55475 0.65766 0.00022 142 2S 0.02160 -0.01163 0.02794 0.03398 -0.00019 143 2PX 0.00003 -0.00022 0.00008 0.00002 0.00001 144 2PY 0.00002 0.00009 0.00003 0.00002 0.00003 145 2PZ -0.00005 -0.00003 0.00002 -0.00005 -0.00011 146 3S -0.00376 -0.00254 -0.01010 -0.02340 0.00064 147 3PX 0.00043 -0.00194 -0.00141 -0.00316 0.00008 148 3PY -0.00035 0.00025 -0.00101 0.00364 0.00008 149 3PZ 0.00043 -0.00246 -0.00085 -0.00209 0.00054 150 4XX -0.00401 0.00208 -0.00483 -0.00554 -0.00005 151 4YY -0.00421 0.00215 -0.00512 -0.00546 -0.00007 152 4ZZ -0.00401 0.00212 -0.00476 -0.00547 -0.00008 153 4XY -0.00017 0.00013 0.00002 0.00004 0.00002 154 4XZ -0.00011 0.00012 -0.00003 -0.00007 0.00006 155 4YZ -0.00011 0.00011 0.00003 0.00002 0.00003 156 14 C 1S 0.42667 0.25714 0.55392 -0.65677 0.00022 157 2S 0.02120 0.01255 0.02790 -0.03393 -0.00019 158 2PX 0.00002 0.00023 0.00008 -0.00002 0.00001 159 2PY -0.00002 0.00009 -0.00003 0.00002 -0.00003 160 2PZ -0.00005 0.00002 0.00002 0.00005 -0.00011 161 3S -0.00389 0.00236 -0.01012 0.02339 0.00065 162 3PX 0.00035 0.00195 -0.00142 0.00316 0.00008 163 3PY 0.00034 0.00027 0.00101 0.00364 -0.00008 164 3PZ 0.00033 0.00247 -0.00086 0.00209 0.00054 165 4XX -0.00393 -0.00225 -0.00483 0.00553 -0.00005 166 4YY -0.00413 -0.00233 -0.00511 0.00545 -0.00007 167 4ZZ -0.00393 -0.00229 -0.00476 0.00547 -0.00008 168 4XY 0.00016 0.00014 -0.00002 0.00004 -0.00002 169 4XZ -0.00010 -0.00013 -0.00003 0.00007 0.00006 170 4YZ 0.00011 0.00012 -0.00003 0.00002 -0.00003 171 15 C 1S 0.54144 0.66670 -0.43243 0.24853 -0.01149 172 2S 0.02712 0.03507 -0.02187 0.01335 -0.00076 173 2PX 0.00013 0.00012 0.00002 0.00013 -0.00002 174 2PY 0.00001 0.00046 -0.00010 0.00022 -0.00006 175 2PZ -0.00003 -0.00024 0.00012 -0.00003 -0.00022 176 3S -0.00866 -0.02229 0.01034 -0.01356 0.00267 177 3PX -0.00117 -0.00095 -0.00080 0.00133 0.00058 178 3PY -0.00065 -0.00698 0.00134 -0.00458 0.00064 179 3PZ -0.00064 -0.00109 -0.00111 0.00099 0.00144 180 4XX -0.00510 -0.00575 0.00377 -0.00189 0.00003 181 4YY -0.00468 -0.00530 0.00363 -0.00179 0.00008 182 4ZZ -0.00493 -0.00559 0.00370 -0.00192 -0.00010 183 4XY -0.00001 -0.00006 0.00007 -0.00006 0.00000 184 4XZ 0.00008 -0.00002 -0.00015 0.00008 -0.00004 185 4YZ 0.00012 0.00008 -0.00003 -0.00005 -0.00004 186 16 H 1S -0.00019 0.00025 0.00002 0.00005 -0.00003 187 2S 0.00138 0.00005 -0.00083 0.00026 0.00006 188 3PX 0.00008 -0.00015 -0.00004 -0.00002 -0.00001 189 3PY 0.00015 -0.00026 -0.00015 -0.00011 -0.00002 190 3PZ -0.00001 0.00004 0.00005 0.00007 -0.00001 191 17 H 1S -0.00007 -0.00004 0.00008 -0.00001 -0.00034 192 2S 0.00040 -0.00109 0.00005 -0.00023 0.00120 193 3PX -0.00001 -0.00002 -0.00002 -0.00003 0.00014 194 3PY -0.00005 0.00006 0.00001 0.00000 0.00009 195 3PZ -0.00001 -0.00007 -0.00002 -0.00003 0.00010 196 18 H 1S -0.00007 0.00004 0.00008 0.00001 -0.00035 197 2S 0.00036 0.00110 0.00004 0.00023 0.00121 198 3PX -0.00001 0.00002 -0.00002 0.00003 0.00014 199 3PY 0.00005 0.00006 -0.00001 0.00000 -0.00010 200 3PZ -0.00001 0.00006 -0.00002 0.00003 0.00010 201 19 H 1S -0.00018 -0.00026 0.00002 -0.00005 -0.00003 202 2S 0.00138 0.00000 -0.00083 -0.00026 0.00007 203 3PX 0.00008 0.00015 -0.00004 0.00002 -0.00001 204 3PY -0.00014 -0.00026 0.00015 -0.00011 0.00002 205 3PZ -0.00001 -0.00004 0.00005 -0.00007 -0.00001 206 20 H 1S -0.00017 -0.00033 -0.00006 -0.00030 -0.00007 207 2S 0.00108 0.00059 0.00123 -0.00144 -0.00020 208 3PX -0.00005 -0.00009 -0.00014 0.00014 -0.00002 209 3PY -0.00003 -0.00009 -0.00001 -0.00002 -0.00001 210 3PZ 0.00007 0.00001 0.00007 -0.00017 -0.00005 211 21 H 1S -0.00013 -0.00012 -0.00005 -0.00034 0.00002 212 2S 0.00109 0.00099 0.00145 -0.00162 0.00031 213 3PX 0.00004 -0.00002 0.00005 -0.00015 0.00001 214 3PY -0.00003 -0.00006 -0.00002 -0.00001 0.00002 215 3PZ -0.00007 -0.00007 -0.00014 0.00018 0.00004 216 22 H 1S -0.00018 0.00033 -0.00006 0.00030 -0.00007 217 2S 0.00110 -0.00055 0.00123 0.00144 -0.00020 218 3PX -0.00006 0.00008 -0.00014 -0.00014 -0.00002 219 3PY 0.00004 -0.00009 0.00001 -0.00002 0.00001 220 3PZ 0.00007 -0.00001 0.00007 0.00017 -0.00005 221 23 H 1S -0.00014 0.00012 -0.00005 0.00034 0.00002 222 2S 0.00112 -0.00094 0.00146 0.00162 0.00031 223 3PX 0.00004 0.00002 0.00005 0.00015 0.00001 224 3PY 0.00003 -0.00006 0.00002 -0.00001 -0.00002 225 3PZ -0.00007 0.00007 -0.00014 -0.00018 0.00004 11 12 13 14 15 O O O O O Eigenvalues -- -10.16886 -1.08262 -0.99367 -0.83754 -0.75781 1 1 C 1S 0.00006 -0.05749 0.04439 -0.03160 -0.12357 2 2S 0.00055 0.10782 -0.08956 0.06297 0.24796 3 2PX 0.00000 0.06149 -0.06242 -0.02206 0.01348 4 2PY -0.00004 0.00998 0.04415 0.01690 0.07051 5 2PZ 0.00022 0.03889 -0.03964 0.00449 -0.01401 6 3S -0.00432 0.03556 0.01389 0.03978 0.17799 7 3PX -0.00125 -0.00461 0.02380 -0.00372 -0.00552 8 3PY -0.00218 0.00153 0.01690 0.00313 0.01267 9 3PZ -0.00243 -0.00293 0.02688 0.00121 -0.00307 10 4XX 0.00012 0.00468 -0.00730 -0.00214 -0.00974 11 4YY 0.00012 -0.00162 0.00964 0.00127 0.00525 12 4ZZ 0.00017 -0.00335 0.00084 -0.00163 -0.01121 13 4XY 0.00006 -0.00252 0.00673 -0.00003 -0.00071 14 4XZ -0.00005 0.00983 -0.00995 -0.00143 0.00316 15 4YZ -0.00003 -0.00156 0.00444 0.00059 0.00025 16 2 O 1S 0.00001 -0.13152 0.15238 0.01326 0.01716 17 2S -0.00004 0.28274 -0.33258 -0.02961 -0.03921 18 2PX -0.00008 -0.02315 0.03139 -0.02300 -0.11898 19 2PY 0.00004 0.08267 -0.05769 -0.01066 -0.03207 20 2PZ 0.00007 -0.00801 0.01345 -0.01008 -0.08997 21 3S 0.00111 0.29761 -0.36760 -0.03510 -0.04873 22 3PX -0.00032 -0.00990 0.02587 -0.01004 -0.05475 23 3PY 0.00019 0.05390 -0.03744 -0.00579 -0.01609 24 3PZ -0.00036 -0.00266 0.01152 -0.00464 -0.04261 25 4XX 0.00012 -0.00120 -0.00063 0.00176 0.00451 26 4YY 0.00006 0.00635 0.00107 -0.00112 -0.00524 27 4ZZ 0.00005 -0.00612 0.00543 0.00071 0.00114 28 4XY -0.00002 -0.00018 0.00190 -0.00235 -0.01129 29 4XZ 0.00001 0.00746 -0.00804 0.00010 0.00351 30 4YZ -0.00004 0.00184 -0.00032 -0.00127 -0.00882 31 3 C 1S 0.00000 -0.07993 0.00000 0.02193 0.11124 32 2S 0.00000 0.15726 0.00000 -0.04526 -0.23388 33 2PX 0.00000 -0.06328 0.00000 0.00396 -0.00386 34 2PY -0.00006 0.00000 0.11846 0.00000 0.00000 35 2PZ 0.00000 -0.05324 0.00000 0.00933 0.00221 36 3S 0.00000 0.02213 0.00000 -0.02470 -0.16064 37 3PX 0.00000 0.01011 0.00000 -0.00025 -0.00569 38 3PY 0.00001 0.00000 0.00634 0.00000 0.00000 39 3PZ 0.00000 0.01087 0.00000 0.00087 -0.00531 40 4XX 0.00000 -0.00279 0.00000 0.00229 0.00884 41 4YY 0.00000 0.00679 0.00000 -0.00149 -0.00267 42 4ZZ 0.00000 -0.00653 0.00000 0.00173 0.00807 43 4XY 0.00002 0.00000 -0.01754 0.00000 0.00000 44 4XZ 0.00000 0.01031 0.00000 -0.00108 0.00133 45 4YZ -0.00004 0.00000 -0.01522 0.00000 0.00000 46 4 C 1S -0.00006 -0.05749 -0.04439 -0.03161 -0.12357 47 2S -0.00055 0.10782 0.08956 0.06297 0.24796 48 2PX 0.00000 0.06149 0.06243 -0.02206 0.01348 49 2PY -0.00004 -0.00998 0.04415 -0.01690 -0.07051 50 2PZ -0.00022 0.03888 0.03964 0.00449 -0.01402 51 3S 0.00433 0.03556 -0.01389 0.03978 0.17800 52 3PX 0.00125 -0.00461 -0.02380 -0.00372 -0.00552 53 3PY -0.00218 -0.00154 0.01691 -0.00313 -0.01267 54 3PZ 0.00244 -0.00293 -0.02688 0.00121 -0.00307 55 4XX -0.00012 0.00468 0.00730 -0.00214 -0.00973 56 4YY -0.00012 -0.00162 -0.00964 0.00127 0.00525 57 4ZZ -0.00017 -0.00335 -0.00084 -0.00163 -0.01121 58 4XY 0.00006 0.00252 0.00673 0.00003 0.00071 59 4XZ 0.00005 0.00983 0.00995 -0.00143 0.00316 60 4YZ -0.00003 0.00156 0.00443 -0.00059 -0.00025 61 5 H 1S 0.00000 0.02751 0.00000 -0.00925 -0.07300 62 2S 0.00000 0.00193 0.00000 -0.00209 -0.01937 63 3PX 0.00000 -0.00040 0.00000 -0.00048 -0.00133 64 3PY 0.00001 0.00000 0.00123 0.00000 0.00000 65 3PZ 0.00000 -0.00539 0.00000 0.00143 0.00711 66 6 H 1S 0.00000 0.02721 0.00000 -0.01271 -0.07530 67 2S 0.00000 0.00484 0.00000 -0.00342 -0.02152 68 3PX 0.00000 -0.00542 0.00000 0.00155 0.00698 69 3PY -0.00002 0.00000 0.00131 0.00000 0.00000 70 3PZ 0.00000 0.00029 0.00000 -0.00044 -0.00248 71 7 O 1S -0.00001 -0.13151 -0.15238 0.01326 0.01717 72 2S 0.00004 0.28273 0.33259 -0.02961 -0.03921 73 2PX 0.00008 -0.02315 -0.03139 -0.02300 -0.11898 74 2PY 0.00004 -0.08266 -0.05769 0.01066 0.03208 75 2PZ -0.00007 -0.00802 -0.01345 -0.01008 -0.08997 76 3S -0.00112 0.29760 0.36761 -0.03511 -0.04873 77 3PX 0.00032 -0.00990 -0.02587 -0.01004 -0.05475 78 3PY 0.00019 -0.05390 -0.03744 0.00580 0.01610 79 3PZ 0.00036 -0.00266 -0.01153 -0.00464 -0.04261 80 4XX -0.00012 -0.00120 0.00063 0.00176 0.00451 81 4YY -0.00006 0.00635 -0.00107 -0.00112 -0.00524 82 4ZZ -0.00005 -0.00612 -0.00543 0.00071 0.00114 83 4XY -0.00002 0.00018 0.00190 0.00235 0.01129 84 4XZ -0.00001 0.00746 0.00804 0.00010 0.00351 85 4YZ -0.00004 -0.00184 -0.00032 0.00127 0.00882 86 8 H 1S 0.00014 0.01502 0.01770 0.01950 0.07249 87 2S 0.00115 -0.00043 -0.00603 0.00517 0.01871 88 3PX -0.00001 0.00167 0.00246 -0.00010 0.00213 89 3PY -0.00004 -0.00126 -0.00119 -0.00133 -0.00537 90 3PZ 0.00001 0.00191 0.00284 0.00125 0.00410 91 9 H 1S -0.00014 0.01502 -0.01769 0.01950 0.07249 92 2S -0.00115 -0.00043 0.00603 0.00517 0.01871 93 3PX 0.00001 0.00167 -0.00246 -0.00010 0.00213 94 3PY -0.00004 0.00126 -0.00119 0.00133 0.00537 95 3PZ -0.00001 0.00191 -0.00284 0.00125 0.00410 96 10 C 1S -0.70095 -0.00292 0.00166 -0.08882 0.03704 97 2S -0.03563 0.00429 -0.00300 0.16949 -0.07020 98 2PX -0.00007 0.00149 -0.00129 -0.01692 0.00647 99 2PY -0.00018 0.00038 0.00157 0.02809 -0.01586 100 2PZ 0.00030 -0.00264 0.00176 -0.05132 0.00473 101 3S 0.01767 0.00310 0.01457 0.10164 -0.04955 102 3PX -0.00068 0.00169 -0.00436 0.00073 -0.00014 103 3PY 0.00392 0.00022 0.00161 0.00166 -0.00468 104 3PZ -0.00338 0.00009 -0.00914 -0.00148 0.00167 105 4XX 0.00636 0.00007 -0.00044 -0.00818 0.00336 106 4YY 0.00599 -0.00008 0.00045 0.00196 -0.00086 107 4ZZ 0.00615 -0.00009 0.00008 -0.00076 0.00235 108 4XY 0.00008 0.00008 0.00000 0.00039 0.00001 109 4XZ -0.00020 -0.00046 0.00051 0.00405 -0.00185 110 4YZ -0.00002 0.00011 -0.00029 0.00122 -0.00025 111 11 C 1S 0.70335 -0.00292 -0.00166 -0.08882 0.03704 112 2S 0.03575 0.00429 0.00300 0.16949 -0.07019 113 2PX 0.00007 0.00149 0.00129 -0.01692 0.00647 114 2PY -0.00018 -0.00038 0.00157 -0.02809 0.01587 115 2PZ -0.00030 -0.00264 -0.00176 -0.05132 0.00473 116 3S -0.01770 0.00310 -0.01457 0.10164 -0.04955 117 3PX 0.00068 0.00169 0.00436 0.00073 -0.00014 118 3PY 0.00392 -0.00022 0.00161 -0.00166 0.00468 119 3PZ 0.00338 0.00009 0.00914 -0.00148 0.00167 120 4XX -0.00638 0.00007 0.00044 -0.00818 0.00336 121 4YY -0.00601 -0.00008 -0.00045 0.00196 -0.00086 122 4ZZ -0.00617 -0.00009 -0.00008 -0.00076 0.00235 123 4XY 0.00008 -0.00008 0.00000 -0.00039 -0.00001 124 4XZ 0.00020 -0.00046 -0.00051 0.00405 -0.00185 125 4YZ -0.00002 -0.00011 -0.00029 -0.00122 0.00025 126 12 C 1S -0.01126 -0.00371 -0.00448 -0.09098 0.01577 127 2S -0.00044 0.00493 0.00202 0.16852 -0.03147 128 2PX 0.00004 0.00350 0.00362 -0.01278 0.01513 129 2PY 0.00004 -0.00155 0.00020 -0.04873 0.01157 130 2PZ -0.00006 -0.00064 -0.00091 0.01598 -0.02447 131 3S 0.00358 0.00967 0.03314 0.13173 -0.01683 132 3PX 0.00008 -0.00082 0.00482 -0.00282 0.00068 133 3PY -0.00120 -0.00392 -0.01603 -0.01728 0.00062 134 3PZ 0.00119 -0.00263 0.00099 -0.00436 -0.00915 135 4XX 0.00010 0.00059 0.00056 -0.00466 0.00181 136 4YY -0.00003 -0.00052 -0.00118 -0.00228 0.00008 137 4ZZ -0.00014 -0.00018 -0.00065 -0.00109 -0.00026 138 4XY 0.00006 -0.00022 -0.00036 0.00160 -0.00110 139 4XZ -0.00007 -0.00017 -0.00012 0.00560 -0.00294 140 4YZ 0.00008 0.00009 -0.00007 -0.00224 0.00235 141 13 C 1S 0.00016 -0.00084 -0.00026 -0.08470 0.01853 142 2S -0.00023 0.00335 0.00387 0.16051 -0.03427 143 2PX -0.00003 0.00160 0.00118 0.03007 0.00340 144 2PY -0.00004 -0.00055 0.00066 -0.02268 0.00592 145 2PZ -0.00009 0.00008 -0.00031 0.02569 -0.01119 146 3S 0.00069 -0.00484 -0.02015 0.10795 -0.03480 147 3PX 0.00005 -0.00492 -0.01175 0.00268 -0.00125 148 3PY -0.00030 0.00000 0.00800 -0.00553 -0.00005 149 3PZ 0.00061 -0.00059 -0.00087 0.00244 -0.00323 150 4XX -0.00005 0.00020 0.00012 -0.00303 0.00160 151 4YY -0.00006 0.00038 0.00008 0.00095 -0.00017 152 4ZZ -0.00006 0.00031 0.00026 -0.00376 0.00067 153 4XY 0.00000 -0.00019 0.00025 0.00101 -0.00046 154 4XZ 0.00004 -0.00009 -0.00019 0.00412 -0.00124 155 4YZ -0.00005 0.00005 0.00009 0.00082 -0.00010 156 14 C 1S -0.00016 -0.00084 0.00026 -0.08470 0.01854 157 2S 0.00023 0.00335 -0.00387 0.16050 -0.03428 158 2PX 0.00003 0.00160 -0.00118 0.03007 0.00339 159 2PY -0.00004 0.00055 0.00066 0.02267 -0.00592 160 2PZ 0.00009 0.00008 0.00032 0.02569 -0.01119 161 3S -0.00069 -0.00484 0.02015 0.10795 -0.03481 162 3PX -0.00005 -0.00492 0.01175 0.00268 -0.00125 163 3PY -0.00030 0.00000 0.00800 0.00553 0.00005 164 3PZ -0.00061 -0.00058 0.00087 0.00244 -0.00323 165 4XX 0.00005 0.00020 -0.00012 -0.00303 0.00160 166 4YY 0.00006 0.00038 -0.00008 0.00095 -0.00017 167 4ZZ 0.00006 0.00031 -0.00026 -0.00376 0.00067 168 4XY 0.00000 0.00019 0.00025 -0.00101 0.00046 169 4XZ -0.00004 -0.00009 0.00019 0.00412 -0.00124 170 4YZ -0.00005 -0.00005 0.00009 -0.00082 0.00010 171 15 C 1S 0.01122 -0.00371 0.00448 -0.09098 0.01579 172 2S 0.00043 0.00493 -0.00202 0.16852 -0.03149 173 2PX -0.00004 0.00350 -0.00362 -0.01278 0.01513 174 2PY 0.00004 0.00155 0.00020 0.04873 -0.01157 175 2PZ 0.00006 -0.00064 0.00091 0.01598 -0.02447 176 3S -0.00357 0.00967 -0.03314 0.13173 -0.01685 177 3PX -0.00007 -0.00082 -0.00482 -0.00282 0.00068 178 3PY -0.00120 0.00392 -0.01603 0.01728 -0.00062 179 3PZ -0.00118 -0.00263 -0.00100 -0.00435 -0.00915 180 4XX -0.00010 0.00059 -0.00056 -0.00466 0.00181 181 4YY 0.00003 -0.00052 0.00118 -0.00228 0.00008 182 4ZZ 0.00014 -0.00018 0.00065 -0.00109 -0.00026 183 4XY 0.00006 0.00022 -0.00036 -0.00160 0.00110 184 4XZ 0.00007 -0.00017 0.00012 0.00560 -0.00294 185 4YZ 0.00008 -0.00009 -0.00007 0.00224 -0.00235 186 16 H 1S 0.00004 0.00127 0.00200 0.03767 -0.00425 187 2S 0.00009 0.00247 0.00543 0.00864 -0.00111 188 3PX 0.00001 0.00011 -0.00010 -0.00077 0.00055 189 3PY -0.00004 -0.00036 -0.00046 -0.00438 0.00057 190 3PZ -0.00002 0.00012 0.00005 0.00072 -0.00030 191 17 H 1S -0.00038 0.00079 0.00055 0.03396 -0.01957 192 2S 0.00040 0.00022 -0.00116 0.00324 -0.00646 193 3PX 0.00020 -0.00008 -0.00005 -0.00168 0.00091 194 3PY 0.00010 -0.00006 -0.00005 -0.00197 0.00116 195 3PZ 0.00017 -0.00025 -0.00034 -0.00320 0.00150 196 18 H 1S 0.00038 0.00079 -0.00055 0.03396 -0.01957 197 2S -0.00040 0.00022 0.00116 0.00324 -0.00646 198 3PX -0.00020 -0.00008 0.00005 -0.00168 0.00091 199 3PY 0.00010 0.00006 -0.00005 0.00197 -0.00116 200 3PZ -0.00017 -0.00025 0.00034 -0.00320 0.00150 201 19 H 1S -0.00004 0.00127 -0.00200 0.03767 -0.00426 202 2S -0.00009 0.00247 -0.00543 0.00864 -0.00111 203 3PX -0.00001 0.00011 0.00010 -0.00077 0.00055 204 3PY -0.00004 0.00036 -0.00046 0.00438 -0.00057 205 3PZ 0.00002 0.00012 -0.00005 0.00072 -0.00030 206 20 H 1S 0.00009 0.00014 -0.00005 0.04025 -0.01289 207 2S 0.00012 -0.00175 0.00344 0.00669 -0.00371 208 3PX 0.00002 -0.00003 -0.00003 0.00432 -0.00121 209 3PY 0.00000 -0.00007 -0.00008 0.00169 -0.00058 210 3PZ 0.00006 0.00009 -0.00015 -0.00134 0.00035 211 21 H 1S -0.00002 0.00109 -0.00168 0.03961 -0.00554 212 2S -0.00034 -0.00038 0.00068 0.00755 0.00089 213 3PX 0.00000 0.00019 -0.00033 0.00016 0.00054 214 3PY 0.00000 0.00005 -0.00016 0.00174 -0.00027 215 3PZ -0.00002 -0.00003 0.00000 0.00428 -0.00082 216 22 H 1S -0.00009 0.00014 0.00005 0.04025 -0.01289 217 2S -0.00013 -0.00175 -0.00344 0.00669 -0.00371 218 3PX -0.00002 -0.00003 0.00003 0.00432 -0.00121 219 3PY 0.00000 0.00007 -0.00008 -0.00169 0.00058 220 3PZ -0.00006 0.00009 0.00015 -0.00134 0.00035 221 23 H 1S 0.00002 0.00109 0.00168 0.03961 -0.00554 222 2S 0.00034 -0.00038 -0.00068 0.00755 0.00089 223 3PX 0.00000 0.00019 0.00033 0.00016 0.00054 224 3PY 0.00000 -0.00005 -0.00016 -0.00174 0.00027 225 3PZ 0.00002 -0.00003 0.00000 0.00428 -0.00082 16 17 18 19 20 O O O O O Eigenvalues -- -0.73829 -0.73410 -0.63844 -0.60796 -0.60491 1 1 C 1S 0.00779 0.01787 -0.06621 -0.09228 -0.03926 2 2S -0.01533 -0.03304 0.13453 0.19114 0.07861 3 2PX -0.00472 0.01891 -0.09312 0.01340 0.00928 4 2PY -0.00600 0.02211 0.15012 -0.12725 -0.05327 5 2PZ -0.00994 -0.00232 -0.06670 -0.03060 -0.00027 6 3S -0.01310 -0.04530 0.12185 0.18126 0.09518 7 3PX -0.00184 0.00301 -0.02722 -0.01325 0.00556 8 3PY -0.00078 -0.00475 0.02762 -0.02173 -0.00371 9 3PZ -0.00312 -0.00830 -0.01515 -0.01289 0.00845 10 4XX 0.00178 0.00080 -0.01402 -0.00281 -0.00196 11 4YY -0.00027 0.00183 0.00621 -0.00843 -0.00361 12 4ZZ -0.00044 0.00041 -0.00610 -0.00447 -0.00082 13 4XY 0.00015 -0.00156 0.00744 -0.00311 -0.00193 14 4XZ 0.00025 0.00114 -0.00641 0.00524 0.00198 15 4YZ -0.00005 0.00008 0.00521 0.00290 -0.00007 16 2 O 1S -0.00344 -0.01154 0.07009 0.02639 0.01441 17 2S 0.00764 0.02507 -0.16348 -0.06195 -0.03187 18 2PX 0.01753 0.02067 0.08227 -0.16386 -0.08506 19 2PY 0.00467 0.00890 0.08495 -0.04576 -0.02329 20 2PZ 0.00449 0.00721 0.06443 -0.12964 -0.05374 21 3S 0.01066 0.03811 -0.21672 -0.08079 -0.05391 22 3PX 0.00790 0.00726 0.03491 -0.08006 -0.03875 23 3PY 0.00284 0.00593 0.04728 -0.02002 -0.01285 24 3PZ 0.00111 0.00295 0.02750 -0.06524 -0.02377 25 4XX -0.00077 -0.00174 -0.00031 0.00541 0.00320 26 4YY 0.00060 -0.00006 0.00979 -0.00323 -0.00104 27 4ZZ -0.00033 -0.00100 0.00042 0.00194 0.00141 28 4XY 0.00154 0.00069 0.00254 -0.00674 -0.00321 29 4XZ 0.00029 -0.00007 0.00060 0.00477 0.00127 30 4YZ 0.00050 0.00043 0.00298 -0.00551 -0.00228 31 3 C 1S -0.01298 -0.00001 -0.12978 0.00000 0.00000 32 2S 0.02725 0.00001 0.27686 0.00001 0.00000 33 2PX 0.00430 0.00000 0.06588 0.00000 0.00000 34 2PY 0.00000 -0.02459 -0.00001 0.17831 0.08745 35 2PZ -0.00611 0.00000 0.05517 0.00001 0.00000 36 3S 0.01967 0.00001 0.24578 0.00001 0.00000 37 3PX 0.00136 0.00000 0.02105 0.00000 0.00000 38 3PY 0.00000 -0.00336 0.00000 0.04422 0.02190 39 3PZ -0.00042 0.00000 0.02115 0.00000 0.00000 40 4XX -0.00180 0.00000 -0.00442 0.00000 0.00000 41 4YY 0.00047 0.00000 -0.01325 0.00000 0.00000 42 4ZZ -0.00106 0.00000 -0.00373 0.00000 0.00000 43 4XY 0.00000 0.00203 0.00000 -0.01239 -0.00557 44 4XZ 0.00037 0.00000 -0.00479 0.00000 0.00000 45 4YZ 0.00000 0.00245 0.00000 -0.01134 -0.00604 46 4 C 1S 0.00779 -0.01786 -0.06622 0.09228 0.03926 47 2S -0.01533 0.03301 0.13453 -0.19113 -0.07861 48 2PX -0.00472 -0.01892 -0.09312 -0.01341 -0.00928 49 2PY 0.00600 0.02211 -0.15010 -0.12725 -0.05327 50 2PZ -0.00994 0.00232 -0.06672 0.03059 0.00026 51 3S -0.01310 0.04529 0.12186 -0.18125 -0.09518 52 3PX -0.00185 -0.00301 -0.02722 0.01325 -0.00556 53 3PY 0.00078 -0.00475 -0.02762 -0.02173 -0.00371 54 3PZ -0.00312 0.00830 -0.01515 0.01289 -0.00845 55 4XX 0.00178 -0.00080 -0.01402 0.00281 0.00196 56 4YY -0.00027 -0.00183 0.00621 0.00843 0.00361 57 4ZZ -0.00044 -0.00041 -0.00610 0.00447 0.00082 58 4XY -0.00015 -0.00156 -0.00744 -0.00311 -0.00193 59 4XZ 0.00025 -0.00114 -0.00641 -0.00524 -0.00198 60 4YZ 0.00005 0.00008 -0.00521 0.00290 -0.00007 61 5 H 1S 0.00423 0.00000 0.12104 0.00000 0.00000 62 2S -0.00070 0.00000 0.04250 0.00000 0.00000 63 3PX 0.00068 0.00000 0.00281 0.00000 0.00000 64 3PY 0.00000 -0.00021 0.00000 0.00244 0.00091 65 3PZ -0.00083 0.00000 -0.00856 0.00000 0.00000 66 6 H 1S 0.01072 0.00000 0.12282 0.00000 0.00000 67 2S 0.00370 0.00000 0.04609 0.00000 0.00000 68 3PX -0.00108 0.00000 -0.00809 0.00000 0.00000 69 3PY 0.00000 -0.00030 0.00000 0.00232 0.00117 70 3PZ 0.00031 0.00000 0.00402 0.00000 0.00000 71 7 O 1S -0.00343 0.01154 0.07009 -0.02639 -0.01441 72 2S 0.00764 -0.02507 -0.16348 0.06194 0.03187 73 2PX 0.01753 -0.02066 0.08226 0.16386 0.08506 74 2PY -0.00467 0.00890 -0.08496 -0.04578 -0.02329 75 2PZ 0.00449 -0.00720 0.06442 0.12963 0.05374 76 3S 0.01065 -0.03811 -0.21673 0.08077 0.05391 77 3PX 0.00790 -0.00726 0.03490 0.08006 0.03875 78 3PY -0.00284 0.00592 -0.04728 -0.02003 -0.01285 79 3PZ 0.00111 -0.00294 0.02749 0.06524 0.02377 80 4XX -0.00077 0.00174 -0.00031 -0.00541 -0.00320 81 4YY 0.00060 0.00006 0.00979 0.00323 0.00104 82 4ZZ -0.00033 0.00100 0.00042 -0.00194 -0.00141 83 4XY -0.00154 0.00069 -0.00254 -0.00674 -0.00321 84 4XZ 0.00029 0.00007 0.00060 -0.00477 -0.00127 85 4YZ -0.00050 0.00043 -0.00298 -0.00551 -0.00228 86 8 H 1S 0.00069 0.02258 0.04610 -0.12650 -0.04555 87 2S 0.00262 0.01222 0.01450 -0.06160 -0.02185 88 3PX -0.00046 -0.00016 -0.00029 -0.00296 -0.00163 89 3PY 0.00006 -0.00074 -0.00446 0.00456 0.00180 90 3PZ -0.00003 0.00142 0.00118 -0.00637 -0.00242 91 9 H 1S 0.00069 -0.02259 0.04609 0.12650 0.04556 92 2S 0.00262 -0.01222 0.01450 0.06160 0.02186 93 3PX -0.00046 0.00016 -0.00029 0.00296 0.00163 94 3PY -0.00006 -0.00074 0.00446 0.00456 0.00180 95 3PZ -0.00003 -0.00142 0.00118 0.00637 0.00242 96 10 C 1S 0.10583 0.06188 0.01039 0.04937 -0.06747 97 2S -0.20470 -0.12358 -0.01902 -0.09891 0.13802 98 2PX -0.00956 0.01848 0.00526 0.00486 0.00940 99 2PY -0.05112 0.07386 -0.00349 0.06208 -0.08621 100 2PZ 0.00841 0.05668 -0.00755 0.01341 -0.01962 101 3S -0.15035 -0.06504 -0.02163 -0.08527 0.10465 102 3PX -0.00468 -0.00435 0.00221 -0.00480 0.00757 103 3PY -0.00678 0.02268 0.00008 0.01014 -0.02884 104 3PZ -0.00021 -0.00896 0.00048 -0.00436 0.00956 105 4XX 0.01044 0.00415 0.00101 0.00329 -0.00490 106 4YY -0.00370 0.00701 -0.00026 0.00547 -0.00716 107 4ZZ 0.00579 -0.00371 0.00139 0.00011 0.00059 108 4XY 0.00000 -0.00189 0.00042 -0.00039 -0.00092 109 4XZ -0.00163 -0.00434 -0.00083 -0.00263 0.00178 110 4YZ -0.00021 -0.00612 -0.00037 -0.00122 0.00210 111 11 C 1S 0.10583 -0.06189 0.01040 -0.04938 0.06746 112 2S -0.20469 0.12359 -0.01903 0.09892 -0.13802 113 2PX -0.00956 -0.01847 0.00526 -0.00485 -0.00940 114 2PY 0.05112 0.07386 0.00349 0.06208 -0.08622 115 2PZ 0.00841 -0.05667 -0.00755 -0.01340 0.01962 116 3S -0.15035 0.06505 -0.02164 0.08527 -0.10464 117 3PX -0.00468 0.00435 0.00221 0.00480 -0.00757 118 3PY 0.00678 0.02268 -0.00008 0.01014 -0.02884 119 3PZ -0.00021 0.00896 0.00048 0.00436 -0.00956 120 4XX 0.01044 -0.00415 0.00101 -0.00329 0.00490 121 4YY -0.00370 -0.00700 -0.00026 -0.00547 0.00716 122 4ZZ 0.00579 0.00371 0.00139 -0.00011 -0.00059 123 4XY 0.00000 -0.00190 -0.00042 -0.00039 -0.00092 124 4XZ -0.00163 0.00434 -0.00083 0.00263 -0.00178 125 4YZ 0.00021 -0.00612 0.00037 -0.00122 0.00210 126 12 C 1S 0.01104 -0.12451 -0.00147 -0.02205 0.01536 127 2S -0.02090 0.23875 0.00191 0.04675 -0.03106 128 2PX -0.06239 -0.01593 0.01292 0.01229 -0.10249 129 2PY 0.01234 -0.00906 -0.00314 -0.00954 0.00227 130 2PZ -0.08728 0.01752 -0.01472 0.08267 -0.11828 131 3S -0.02114 0.21359 0.01034 0.03669 -0.03792 132 3PX -0.00762 -0.00553 -0.00049 0.00260 -0.02463 133 3PY 0.00767 -0.01139 -0.00564 0.00099 0.00250 134 3PZ -0.01262 -0.00451 -0.00444 0.02989 -0.02479 135 4XX 0.00526 -0.00607 -0.00118 -0.00434 0.00584 136 4YY -0.00046 -0.00639 0.00025 -0.00025 -0.00021 137 4ZZ -0.00232 -0.00212 0.00008 0.00127 -0.00283 138 4XY 0.00516 0.00193 -0.00155 -0.00092 0.00369 139 4XZ 0.00182 0.00647 -0.00120 0.00250 0.00351 140 4YZ 0.00767 -0.00222 0.00135 -0.00335 0.00520 141 13 C 1S -0.11148 -0.06744 0.01403 0.02210 -0.09669 142 2S 0.21514 0.13170 -0.02756 -0.04638 0.19594 143 2PX -0.01210 0.03576 0.01977 -0.00143 -0.01380 144 2PY -0.04299 0.06492 0.00644 -0.02251 0.09697 145 2PZ -0.01548 0.03025 -0.00562 0.01862 -0.01235 146 3S 0.18557 0.09937 -0.03115 -0.03501 0.19392 147 3PX 0.00088 0.00194 0.00772 0.00281 -0.00228 148 3PY -0.00778 0.01156 0.00016 -0.00669 0.03348 149 3PZ -0.00356 0.00268 -0.00444 0.00762 -0.00747 150 4XX -0.00700 0.00092 0.00169 0.00043 -0.00180 151 4YY 0.00265 -0.00825 -0.00060 0.00277 -0.01174 152 4ZZ -0.00718 -0.00001 0.00041 0.00094 -0.00140 153 4XY 0.00037 0.00375 -0.00020 -0.00020 -0.00047 154 4XZ -0.00096 0.00476 -0.00011 0.00153 -0.00123 155 4YZ 0.00020 0.00304 -0.00005 0.00134 -0.00054 156 14 C 1S -0.11148 0.06744 0.01403 -0.02210 0.09669 157 2S 0.21514 -0.13170 -0.02756 0.04638 -0.19594 158 2PX -0.01210 -0.03576 0.01977 0.00143 0.01380 159 2PY 0.04299 0.06492 -0.00644 -0.02250 0.09697 160 2PZ -0.01548 -0.03024 -0.00562 -0.01863 0.01236 161 3S 0.18557 -0.09937 -0.03115 0.03502 -0.19391 162 3PX 0.00088 -0.00194 0.00772 -0.00281 0.00229 163 3PY 0.00778 0.01156 -0.00016 -0.00669 0.03348 164 3PZ -0.00356 -0.00268 -0.00444 -0.00762 0.00747 165 4XX -0.00700 -0.00092 0.00169 -0.00043 0.00180 166 4YY 0.00265 0.00825 -0.00060 -0.00277 0.01174 167 4ZZ -0.00718 0.00001 0.00041 -0.00094 0.00140 168 4XY -0.00037 0.00375 0.00020 -0.00020 -0.00047 169 4XZ -0.00096 -0.00476 -0.00011 -0.00153 0.00123 170 4YZ -0.00020 0.00304 0.00005 0.00134 -0.00054 171 15 C 1S 0.01104 0.12451 -0.00147 0.02205 -0.01536 172 2S -0.02091 -0.23874 0.00192 -0.04677 0.03105 173 2PX -0.06240 0.01593 0.01292 -0.01230 0.10249 174 2PY -0.01232 -0.00905 0.00314 -0.00953 0.00225 175 2PZ -0.08728 -0.01752 -0.01472 -0.08267 0.11828 176 3S -0.02114 -0.21359 0.01034 -0.03670 0.03791 177 3PX -0.00762 0.00553 -0.00049 -0.00260 0.02463 178 3PY -0.00767 -0.01139 0.00564 0.00099 0.00250 179 3PZ -0.01262 0.00451 -0.00444 -0.02988 0.02479 180 4XX 0.00526 0.00607 -0.00118 0.00434 -0.00584 181 4YY -0.00046 0.00639 0.00025 0.00025 0.00021 182 4ZZ -0.00232 0.00212 0.00008 -0.00127 0.00283 183 4XY -0.00516 0.00194 0.00155 -0.00092 0.00369 184 4XZ 0.00182 -0.00647 -0.00120 -0.00250 -0.00351 185 4YZ -0.00767 -0.00222 -0.00135 -0.00335 0.00520 186 16 H 1S -0.00344 0.07922 0.00101 0.00932 -0.01364 187 2S -0.00298 0.02567 -0.00154 0.00100 -0.00680 188 3PX -0.00075 -0.00138 0.00004 -0.00038 -0.00174 189 3PY 0.00051 -0.00764 -0.00006 -0.00099 0.00115 190 3PZ -0.00108 0.00107 -0.00019 0.00151 -0.00195 191 17 H 1S -0.06089 0.03665 -0.00811 0.04807 -0.06882 192 2S -0.01719 0.00420 -0.00311 0.02148 -0.02677 193 3PX 0.00248 -0.00175 0.00054 -0.00192 0.00234 194 3PY 0.00362 -0.00102 0.00042 -0.00106 0.00168 195 3PZ 0.00467 -0.00353 0.00038 -0.00337 0.00485 196 18 H 1S -0.06090 -0.03664 -0.00810 -0.04807 0.06882 197 2S -0.01719 -0.00420 -0.00311 -0.02147 0.02677 198 3PX 0.00248 0.00175 0.00054 0.00192 -0.00234 199 3PY -0.00363 -0.00102 -0.00042 -0.00106 0.00168 200 3PZ 0.00467 0.00353 0.00038 0.00337 -0.00485 201 19 H 1S -0.00344 -0.07922 0.00101 -0.00933 0.01363 202 2S -0.00298 -0.02567 -0.00154 -0.00100 0.00680 203 3PX -0.00075 0.00138 0.00004 0.00038 0.00174 204 3PY -0.00051 -0.00764 0.00006 -0.00099 0.00115 205 3PZ -0.00108 -0.00107 -0.00019 -0.00151 0.00195 206 20 H 1S 0.06786 -0.04356 -0.01711 0.01681 -0.09113 207 2S 0.01982 -0.01182 -0.00558 0.00707 -0.04080 208 3PX 0.00573 -0.00424 -0.00104 0.00132 -0.00648 209 3PY 0.00273 -0.00059 -0.00057 0.00020 -0.00103 210 3PZ -0.00269 0.00113 0.00042 -0.00080 0.00281 211 21 H 1S 0.07195 -0.04339 -0.00519 0.03122 -0.09411 212 2S 0.02092 -0.01306 0.00069 0.01632 -0.04114 213 3PX -0.00048 -0.00035 0.00074 0.00053 0.00063 214 3PY 0.00296 -0.00065 -0.00024 0.00027 -0.00123 215 3PZ 0.00635 -0.00422 -0.00062 0.00192 -0.00709 216 22 H 1S 0.06787 0.04356 -0.01711 -0.01681 0.09114 217 2S 0.01982 0.01182 -0.00558 -0.00707 0.04080 218 3PX 0.00573 0.00424 -0.00104 -0.00132 0.00648 219 3PY -0.00273 -0.00059 0.00057 0.00020 -0.00104 220 3PZ -0.00269 -0.00113 0.00042 0.00080 -0.00281 221 23 H 1S 0.07195 0.04339 -0.00519 -0.03122 0.09412 222 2S 0.02092 0.01306 0.00069 -0.01632 0.04114 223 3PX -0.00048 0.00035 0.00074 -0.00053 -0.00063 224 3PY -0.00296 -0.00065 0.00024 0.00027 -0.00123 225 3PZ 0.00635 0.00422 -0.00062 -0.00192 0.00709 21 22 23 24 25 O O O O O Eigenvalues -- -0.58877 -0.52749 -0.50045 -0.49132 -0.47288 1 1 C 1S 0.01416 -0.00799 -0.00049 0.00051 0.00065 2 2S -0.03176 0.01619 0.00032 -0.00256 0.00176 3 2PX -0.03193 -0.06640 -0.01605 -0.06695 0.07113 4 2PY -0.06683 -0.21099 0.00357 -0.08880 0.00546 5 2PZ 0.01061 -0.13820 0.08166 0.02652 0.03289 6 3S -0.01724 0.02842 0.00305 0.00725 -0.00761 7 3PX -0.00877 -0.01828 -0.01708 -0.02993 0.02468 8 3PY -0.01989 -0.06204 -0.00158 -0.02521 0.00661 9 3PZ 0.00687 -0.04628 0.03621 0.01714 0.00047 10 4XX 0.00211 -0.00203 -0.00420 -0.00348 0.00297 11 4YY -0.00134 0.00008 0.00008 -0.00107 -0.00181 12 4ZZ 0.00243 0.00184 0.00503 0.00542 -0.00097 13 4XY -0.00080 -0.00525 0.00026 -0.00630 -0.00748 14 4XZ -0.00179 -0.00192 0.00374 0.00009 0.00429 15 4YZ -0.00097 -0.00184 0.00009 0.00014 -0.00336 16 2 O 1S -0.00906 -0.02365 0.00778 -0.01536 -0.00304 17 2S 0.02194 0.05317 -0.01795 0.03504 0.00641 18 2PX 0.00506 0.03481 -0.12206 -0.07466 -0.09076 19 2PY -0.03235 -0.16841 0.00796 -0.10456 -0.01382 20 2PZ 0.01358 -0.03739 0.12250 0.08939 -0.07488 21 3S 0.02593 0.08024 -0.02683 0.05521 0.01738 22 3PX 0.00540 0.02306 -0.07129 -0.04075 -0.04928 23 3PY -0.01904 -0.10030 0.00569 -0.06335 -0.00534 24 3PZ 0.00828 -0.01816 0.07382 0.05381 -0.03881 25 4XX 0.00172 0.00584 0.00006 0.00376 0.00008 26 4YY -0.00237 -0.01467 0.00045 -0.00899 -0.00135 27 4ZZ 0.00066 0.00643 0.00053 0.00329 -0.00038 28 4XY 0.00264 0.01011 -0.00860 -0.00179 -0.00397 29 4XZ -0.00014 0.00438 -0.00160 0.00088 0.00039 30 4YZ 0.00190 0.00206 0.00878 0.00894 -0.00303 31 3 C 1S -0.00290 -0.01409 -0.00426 -0.00270 0.00000 32 2S 0.00716 0.03195 0.00829 0.00555 0.00000 33 2PX 0.01748 0.17175 -0.18535 -0.05525 0.00001 34 2PY 0.00001 -0.00001 -0.00001 -0.00001 0.09489 35 2PZ 0.00912 0.06550 0.23335 0.22278 0.00000 36 3S 0.00815 0.04033 0.00988 0.01647 0.00000 37 3PX 0.00683 0.05916 -0.07253 -0.02356 0.00000 38 3PY 0.00000 0.00000 0.00000 0.00000 0.03591 39 3PZ 0.00466 0.01428 0.08825 0.08872 0.00000 40 4XX -0.00135 -0.00484 -0.00155 -0.00388 0.00000 41 4YY 0.00125 -0.00214 -0.00262 -0.00066 0.00000 42 4ZZ -0.00120 0.00022 0.00384 0.00235 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 -0.00392 44 4XZ -0.00194 -0.01269 0.00035 -0.00660 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00391 46 4 C 1S 0.01417 -0.00799 -0.00049 0.00051 -0.00066 47 2S -0.03178 0.01619 0.00031 -0.00256 -0.00175 48 2PX -0.03194 -0.06639 -0.01605 -0.06694 -0.07112 49 2PY 0.06682 0.21100 -0.00358 0.08880 0.00547 50 2PZ 0.01062 -0.13818 0.08166 0.02654 -0.03288 51 3S -0.01726 0.02842 0.00305 0.00725 0.00761 52 3PX -0.00877 -0.01828 -0.01708 -0.02992 -0.02467 53 3PY 0.01989 0.06205 0.00157 0.02521 0.00661 54 3PZ 0.00687 -0.04628 0.03622 0.01714 -0.00046 55 4XX 0.00211 -0.00203 -0.00420 -0.00348 -0.00297 56 4YY -0.00134 0.00008 0.00008 -0.00107 0.00181 57 4ZZ 0.00243 0.00184 0.00503 0.00542 0.00097 58 4XY 0.00080 0.00525 -0.00026 0.00630 -0.00748 59 4XZ -0.00179 -0.00192 0.00374 0.00009 -0.00429 60 4YZ 0.00097 0.00184 -0.00009 -0.00014 -0.00336 61 5 H 1S 0.00239 0.03544 0.14016 0.12048 0.00000 62 2S -0.00253 0.03379 0.09423 0.07594 0.00000 63 3PX 0.00070 0.00237 -0.00203 0.00025 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00102 65 3PZ -0.00032 -0.00131 -0.00490 -0.00412 0.00000 66 6 H 1S 0.00855 0.08514 -0.12279 -0.05943 0.00001 67 2S 0.00476 0.05611 -0.08262 -0.03695 0.00000 68 3PX -0.00045 -0.00302 0.00495 0.00274 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00145 70 3PZ 0.00027 0.00253 0.00137 0.00216 0.00000 71 7 O 1S -0.00906 -0.02365 0.00778 -0.01536 0.00305 72 2S 0.02194 0.05317 -0.01795 0.03504 -0.00642 73 2PX 0.00507 0.03481 -0.12206 -0.07467 0.09075 74 2PY 0.03235 0.16841 -0.00797 0.10455 -0.01383 75 2PZ 0.01360 -0.03738 0.12250 0.08939 0.07487 76 3S 0.02594 0.08024 -0.02684 0.05521 -0.01739 77 3PX 0.00541 0.02306 -0.07128 -0.04075 0.04927 78 3PY 0.01904 0.10030 -0.00569 0.06334 -0.00534 79 3PZ 0.00829 -0.01816 0.07382 0.05382 0.03880 80 4XX 0.00172 0.00584 0.00006 0.00376 -0.00008 81 4YY -0.00237 -0.01467 0.00045 -0.00899 0.00135 82 4ZZ 0.00066 0.00643 0.00053 0.00329 0.00038 83 4XY -0.00264 -0.01011 0.00860 0.00179 -0.00397 84 4XZ -0.00014 0.00438 -0.00160 0.00088 -0.00039 85 4YZ -0.00190 -0.00206 -0.00878 -0.00894 -0.00303 86 8 H 1S 0.01062 0.13796 -0.02301 0.02936 0.03375 87 2S 0.00707 0.09252 -0.01146 0.02133 0.02804 88 3PX -0.00055 0.00183 -0.00146 -0.00014 -0.00107 89 3PY 0.00085 -0.00341 0.00165 -0.00014 -0.00048 90 3PZ 0.00102 0.00510 -0.00015 0.00190 0.00101 91 9 H 1S 0.01063 0.13796 -0.02300 0.02937 -0.03375 92 2S 0.00707 0.09252 -0.01145 0.02133 -0.02804 93 3PX -0.00055 0.00183 -0.00147 -0.00014 0.00107 94 3PY -0.00085 0.00341 -0.00165 0.00014 -0.00048 95 3PZ 0.00102 0.00510 -0.00015 0.00190 -0.00101 96 10 C 1S 0.05821 -0.01551 0.00258 0.00857 -0.06572 97 2S -0.11711 0.03267 -0.00932 -0.01962 0.13623 98 2PX -0.04178 0.03736 0.08390 -0.03616 0.03085 99 2PY -0.12969 0.00512 -0.06641 0.10172 -0.07661 100 2PZ -0.11030 0.08216 0.09083 -0.11837 0.07531 101 3S -0.10414 0.03544 0.01286 -0.02338 0.14000 102 3PX -0.01284 0.00887 0.03345 -0.00570 0.01500 103 3PY -0.03062 -0.00126 -0.01756 0.03083 -0.01901 104 3PZ -0.03046 0.02461 0.01872 -0.04077 0.03557 105 4XX 0.00435 -0.00114 0.00128 0.00005 -0.00255 106 4YY -0.00338 0.00188 -0.00013 -0.00186 -0.00958 107 4ZZ 0.00880 -0.00210 -0.00001 0.00074 -0.00160 108 4XY 0.00171 -0.00055 0.00107 -0.00038 -0.00317 109 4XZ 0.00042 0.00051 -0.00195 -0.00215 0.00360 110 4YZ 0.00506 0.00034 0.00157 -0.00329 -0.00806 111 11 C 1S 0.05821 -0.01552 0.00258 0.00857 0.06572 112 2S -0.11711 0.03267 -0.00932 -0.01963 -0.13623 113 2PX -0.04177 0.03736 0.08390 -0.03616 -0.03085 114 2PY 0.12970 -0.00513 0.06640 -0.10171 -0.07659 115 2PZ -0.11029 0.08216 0.09083 -0.11838 -0.07531 116 3S -0.10415 0.03544 0.01286 -0.02338 -0.14000 117 3PX -0.01283 0.00887 0.03345 -0.00570 -0.01500 118 3PY 0.03063 0.00126 0.01755 -0.03082 -0.01900 119 3PZ -0.03046 0.02461 0.01872 -0.04078 -0.03557 120 4XX 0.00435 -0.00114 0.00128 0.00005 0.00255 121 4YY -0.00338 0.00188 -0.00012 -0.00186 0.00958 122 4ZZ 0.00880 -0.00210 -0.00001 0.00074 0.00160 123 4XY -0.00171 0.00055 -0.00107 0.00038 -0.00317 124 4XZ 0.00042 0.00051 -0.00195 -0.00215 -0.00360 125 4YZ -0.00506 -0.00034 -0.00157 0.00329 -0.00806 126 12 C 1S -0.10110 0.01469 0.00156 0.01467 -0.05951 127 2S 0.20362 -0.03041 0.00019 -0.03266 0.12381 128 2PX 0.00635 0.01902 0.04392 0.00789 0.01688 129 2PY 0.07110 0.05269 0.11494 -0.15923 0.11287 130 2PZ -0.01061 -0.02585 -0.03142 -0.01421 -0.08213 131 3S 0.19550 -0.03168 -0.01306 -0.03366 0.13652 132 3PX 0.00347 0.01381 0.01356 0.00819 0.00359 133 3PY 0.02326 0.02609 0.05287 -0.06687 0.04195 134 3PZ -0.01360 -0.01024 -0.00909 -0.00683 -0.04399 135 4XX -0.00767 0.00088 0.00264 0.00149 -0.00690 136 4YY -0.00193 -0.00038 0.00002 0.00094 0.00665 137 4ZZ -0.00785 0.00352 0.00134 -0.00042 -0.01025 138 4XY 0.00118 0.00011 -0.00176 -0.00047 0.00165 139 4XZ -0.00043 -0.00134 0.00071 -0.00200 -0.00431 140 4YZ 0.00069 0.00029 0.00242 -0.00037 0.00136 141 13 C 1S 0.04094 -0.00131 -0.00377 0.00102 0.04756 142 2S -0.08285 0.00165 0.00814 -0.00185 -0.09744 143 2PX 0.08602 -0.00978 -0.03294 0.07438 0.09824 144 2PY 0.08261 0.01652 0.04358 -0.08305 -0.03585 145 2PZ 0.06012 -0.06197 -0.08553 0.03176 0.04104 146 3S -0.08415 0.00675 0.01356 -0.00299 -0.12865 147 3PX 0.02476 0.00115 -0.01133 0.02842 0.03575 148 3PY 0.02434 0.00558 0.01814 -0.03214 -0.01327 149 3PZ 0.01827 -0.01903 -0.03354 0.01371 0.01498 150 4XX 0.00584 -0.00094 -0.00028 -0.00020 0.00196 151 4YY -0.00211 -0.00009 0.00048 0.00014 0.00819 152 4ZZ 0.00299 0.00091 0.00125 -0.00169 -0.00172 153 4XY 0.00319 0.00090 0.00185 -0.00308 0.00783 154 4XZ 0.00571 -0.00252 -0.00336 0.00348 0.00445 155 4YZ 0.00257 0.00028 0.00114 -0.00237 0.00362 156 14 C 1S 0.04094 -0.00131 -0.00377 0.00102 -0.04756 157 2S -0.08285 0.00165 0.00814 -0.00185 0.09745 158 2PX 0.08601 -0.00978 -0.03294 0.07438 -0.09825 159 2PY -0.08262 -0.01652 -0.04358 0.08304 -0.03585 160 2PZ 0.06011 -0.06197 -0.08553 0.03177 -0.04104 161 3S -0.08415 0.00676 0.01355 -0.00299 0.12865 162 3PX 0.02476 0.00115 -0.01133 0.02842 -0.03576 163 3PY -0.02434 -0.00558 -0.01814 0.03214 -0.01327 164 3PZ 0.01827 -0.01903 -0.03354 0.01372 -0.01498 165 4XX 0.00583 -0.00094 -0.00028 -0.00020 -0.00196 166 4YY -0.00211 -0.00009 0.00048 0.00014 -0.00819 167 4ZZ 0.00299 0.00091 0.00125 -0.00169 0.00172 168 4XY -0.00319 -0.00090 -0.00185 0.00308 0.00783 169 4XZ 0.00571 -0.00252 -0.00336 0.00348 -0.00445 170 4YZ -0.00257 -0.00028 -0.00114 0.00237 0.00362 171 15 C 1S -0.10110 0.01469 0.00156 0.01468 0.05951 172 2S 0.20362 -0.03041 0.00019 -0.03266 -0.12381 173 2PX 0.00635 0.01902 0.04391 0.00789 -0.01688 174 2PY -0.07110 -0.05269 -0.11494 0.15923 0.11286 175 2PZ -0.01061 -0.02586 -0.03143 -0.01419 0.08214 176 3S 0.19550 -0.03168 -0.01305 -0.03366 -0.13652 177 3PX 0.00347 0.01380 0.01356 0.00819 -0.00359 178 3PY -0.02326 -0.02609 -0.05287 0.06687 0.04195 179 3PZ -0.01360 -0.01024 -0.00909 -0.00683 0.04399 180 4XX -0.00767 0.00089 0.00264 0.00149 0.00690 181 4YY -0.00193 -0.00038 0.00002 0.00094 -0.00665 182 4ZZ -0.00786 0.00352 0.00134 -0.00042 0.01025 183 4XY -0.00118 -0.00011 0.00176 0.00047 0.00164 184 4XZ -0.00043 -0.00134 0.00071 -0.00200 0.00431 185 4YZ -0.00069 -0.00029 -0.00242 0.00037 0.00136 186 16 H 1S 0.11685 0.01743 0.06326 -0.09506 0.13017 187 2S 0.05718 0.01273 0.03938 -0.05646 0.08589 188 3PX -0.00134 0.00043 0.00033 0.00166 -0.00089 189 3PY -0.00821 -0.00017 -0.00261 0.00390 -0.00614 190 3PZ 0.00082 -0.00073 -0.00020 -0.00101 -0.00071 191 17 H 1S -0.06466 0.05204 0.06947 -0.08984 -0.12805 192 2S -0.03066 0.03337 0.05446 -0.05992 -0.08309 193 3PX 0.00161 -0.00091 -0.00044 0.00244 0.00328 194 3PY 0.00483 -0.00215 -0.00176 0.00144 0.00288 195 3PZ 0.00217 -0.00151 -0.00263 0.00277 0.00519 196 18 H 1S -0.06466 0.05203 0.06947 -0.08984 0.12806 197 2S -0.03066 0.03336 0.05446 -0.05992 0.08310 198 3PX 0.00161 -0.00091 -0.00044 0.00244 -0.00328 199 3PY -0.00483 0.00215 0.00176 -0.00144 0.00288 200 3PZ 0.00217 -0.00151 -0.00263 0.00277 -0.00519 201 19 H 1S 0.11685 0.01742 0.06327 -0.09506 -0.13017 202 2S 0.05718 0.01273 0.03938 -0.05647 -0.08589 203 3PX -0.00134 0.00043 0.00033 0.00166 0.00089 204 3PY 0.00821 0.00017 0.00261 -0.00390 -0.00614 205 3PZ 0.00082 -0.00073 -0.00020 -0.00101 0.00071 206 20 H 1S -0.04469 -0.00287 0.01091 -0.04529 0.09031 207 2S -0.02274 -0.00026 0.00772 -0.03383 0.05932 208 3PX -0.00176 -0.00033 -0.00006 -0.00141 0.00370 209 3PY -0.00266 -0.00036 -0.00053 0.00034 0.00104 210 3PZ 0.00217 -0.00099 -0.00163 0.00130 -0.00288 211 21 H 1S -0.04291 0.03755 0.05338 -0.02973 0.06933 212 2S -0.02193 0.03068 0.03604 -0.02088 0.04252 213 3PX 0.00155 0.00044 -0.00048 0.00137 -0.00241 214 3PY -0.00269 0.00067 0.00063 0.00074 0.00109 215 3PZ -0.00226 0.00107 0.00179 -0.00133 0.00363 216 22 H 1S -0.04469 -0.00287 0.01091 -0.04530 -0.09030 217 2S -0.02274 -0.00027 0.00772 -0.03384 -0.05932 218 3PX -0.00176 -0.00033 -0.00006 -0.00141 -0.00370 219 3PY 0.00266 0.00036 0.00053 -0.00034 0.00104 220 3PZ 0.00217 -0.00099 -0.00163 0.00130 0.00288 221 23 H 1S -0.04291 0.03755 0.05337 -0.02973 -0.06933 222 2S -0.02193 0.03068 0.03604 -0.02088 -0.04252 223 3PX 0.00155 0.00044 -0.00048 0.00137 0.00241 224 3PY 0.00269 -0.00067 -0.00063 -0.00074 0.00109 225 3PZ -0.00226 0.00107 0.00179 -0.00133 -0.00363 26 27 28 29 30 O O O O O Eigenvalues -- -0.45533 -0.44237 -0.42494 -0.41080 -0.39849 1 1 C 1S 0.01785 -0.03434 -0.00090 -0.00323 -0.01531 2 2S -0.04175 0.06850 0.00425 0.00186 0.02424 3 2PX -0.08217 -0.14900 0.10995 -0.09014 -0.01972 4 2PY 0.03013 -0.06118 -0.01013 0.03457 -0.01358 5 2PZ 0.00802 -0.16780 0.16780 -0.05587 -0.03271 6 3S -0.04511 0.11102 0.00774 0.01946 0.10327 7 3PX -0.03824 -0.04932 0.03618 -0.03086 -0.00191 8 3PY 0.01711 0.00311 -0.00591 0.00934 0.03445 9 3PZ 0.00547 -0.04633 0.06733 -0.01665 0.00113 10 4XX 0.00323 -0.01128 0.00573 -0.00726 -0.00069 11 4YY -0.00101 0.00168 -0.00221 0.00210 -0.00247 12 4ZZ 0.00102 0.00151 -0.00282 0.00278 -0.00046 13 4XY 0.00177 0.01459 -0.00545 0.00024 0.00121 14 4XZ -0.00275 -0.00581 0.00184 -0.00373 -0.00112 15 4YZ 0.00220 0.01689 -0.00309 0.00063 0.00460 16 2 O 1S -0.01295 0.01397 0.01844 -0.01414 0.00468 17 2S 0.02827 -0.03244 -0.04027 0.02950 -0.00735 18 2PX 0.10296 0.20979 -0.17147 0.10048 0.04047 19 2PY 0.04116 0.03107 -0.03796 -0.03111 0.03239 20 2PZ 0.05619 0.12172 -0.13427 0.08940 -0.00626 21 3S 0.06035 -0.06523 -0.08489 0.06291 -0.03244 22 3PX 0.05441 0.11154 -0.09318 0.05705 0.02918 23 3PY 0.02329 0.01068 -0.02079 -0.02385 0.01673 24 3PZ 0.02686 0.06003 -0.07622 0.05562 -0.00653 25 4XX -0.00336 -0.00054 0.00915 -0.00199 0.00025 26 4YY 0.00314 0.00163 -0.00346 -0.00241 0.00229 27 4ZZ -0.00424 0.00338 -0.00038 -0.00112 0.00165 28 4XY 0.00362 0.00863 -0.00554 0.00432 0.00132 29 4XZ -0.00336 0.00157 0.00192 -0.00215 0.00121 30 4YZ 0.00098 0.00503 -0.00661 0.00361 0.00004 31 3 C 1S 0.02013 0.00000 -0.01856 0.01288 0.00000 32 2S -0.04347 0.00000 0.03723 -0.02748 0.00001 33 2PX -0.07591 -0.00001 0.28056 -0.06157 -0.00001 34 2PY 0.00001 -0.19836 -0.00001 0.00001 -0.03964 35 2PZ -0.16706 -0.00002 0.04598 -0.06113 -0.00001 36 3S -0.05117 0.00000 0.04985 -0.02992 0.00001 37 3PX -0.02908 0.00000 0.09872 -0.01987 0.00000 38 3PY 0.00000 -0.08991 -0.00001 0.00001 -0.01113 39 3PZ -0.06182 -0.00001 0.02027 -0.01836 0.00000 40 4XX -0.00241 0.00000 0.01667 -0.00563 0.00000 41 4YY 0.01560 0.00000 -0.02603 0.01483 0.00000 42 4ZZ -0.00803 0.00000 0.00484 -0.00634 0.00000 43 4XY 0.00000 0.00637 0.00000 0.00000 0.00108 44 4XZ 0.00537 0.00000 -0.00774 0.00025 0.00000 45 4YZ 0.00000 0.00861 0.00000 0.00000 0.00335 46 4 C 1S 0.01785 0.03434 -0.00090 -0.00323 0.01531 47 2S -0.04174 -0.06850 0.00425 0.00187 -0.02424 48 2PX -0.08218 0.14898 0.10996 -0.09015 0.01973 49 2PY -0.03013 -0.06120 0.01011 -0.03456 -0.01355 50 2PZ 0.00802 0.16779 0.16782 -0.05588 0.03270 51 3S -0.04511 -0.11102 0.00774 0.01947 -0.10327 52 3PX -0.03825 0.04931 0.03618 -0.03086 0.00192 53 3PY -0.01710 0.00311 0.00590 -0.00935 0.03445 54 3PZ 0.00547 0.04633 0.06733 -0.01665 -0.00113 55 4XX 0.00323 0.01128 0.00573 -0.00726 0.00069 56 4YY -0.00101 -0.00169 -0.00221 0.00210 0.00247 57 4ZZ 0.00101 -0.00151 -0.00282 0.00279 0.00046 58 4XY -0.00177 0.01458 0.00545 -0.00024 0.00121 59 4XZ -0.00276 0.00581 0.00184 -0.00374 0.00112 60 4YZ -0.00220 0.01689 0.00309 -0.00063 0.00460 61 5 H 1S -0.11056 -0.00001 0.02925 -0.05126 0.00000 62 2S -0.07855 -0.00001 0.01717 -0.04492 0.00000 63 3PX -0.00246 0.00000 0.00481 -0.00171 0.00000 64 3PY 0.00000 -0.00292 0.00000 0.00000 -0.00010 65 3PZ 0.00345 0.00000 -0.00003 0.00133 0.00000 66 6 H 1S -0.03805 0.00000 0.18285 -0.04372 0.00000 67 2S -0.02519 0.00000 0.14855 -0.03287 0.00000 68 3PX 0.00053 0.00000 -0.00437 0.00084 0.00000 69 3PY 0.00000 -0.00301 0.00000 0.00000 -0.00082 70 3PZ -0.00330 0.00000 0.00392 -0.00191 0.00000 71 7 O 1S -0.01295 -0.01397 0.01844 -0.01413 -0.00468 72 2S 0.02827 0.03244 -0.04027 0.02949 0.00733 73 2PX 0.10296 -0.20977 -0.17149 0.10050 -0.04048 74 2PY -0.04117 0.03108 0.03798 0.03109 0.03235 75 2PZ 0.05619 -0.12170 -0.13427 0.08941 0.00625 76 3S 0.06035 0.06524 -0.08488 0.06290 0.03241 77 3PX 0.05441 -0.11153 -0.09320 0.05706 -0.02919 78 3PY -0.02329 0.01068 0.02080 0.02384 0.01670 79 3PZ 0.02686 -0.06002 -0.07621 0.05563 0.00653 80 4XX -0.00337 0.00054 0.00915 -0.00199 -0.00025 81 4YY 0.00314 -0.00163 -0.00346 -0.00241 -0.00229 82 4ZZ -0.00424 -0.00338 -0.00038 -0.00112 -0.00165 83 4XY -0.00362 0.00863 0.00554 -0.00432 0.00132 84 4XZ -0.00336 -0.00157 0.00192 -0.00215 -0.00121 85 4YZ -0.00098 0.00503 0.00661 -0.00361 0.00004 86 8 H 1S -0.01208 -0.17066 -0.08568 0.02761 -0.03501 87 2S 0.00372 -0.14103 -0.06969 0.01810 -0.02834 88 3PX -0.00284 -0.00007 -0.00012 -0.00039 -0.00116 89 3PY 0.00028 0.00469 0.00375 -0.00213 0.00146 90 3PZ -0.00028 -0.00341 -0.00066 -0.00009 -0.00044 91 9 H 1S -0.01208 0.17066 -0.08567 0.02759 0.03502 92 2S 0.00373 0.14103 -0.06968 0.01808 0.02835 93 3PX -0.00284 0.00007 -0.00012 -0.00039 0.00116 94 3PY -0.00028 0.00469 -0.00375 0.00213 0.00146 95 3PZ -0.00028 0.00341 -0.00066 -0.00009 0.00044 96 10 C 1S -0.00350 -0.02504 -0.00015 -0.00436 -0.00820 97 2S 0.00922 0.05293 0.00200 0.00825 0.02202 98 2PX 0.03978 0.03552 0.02048 -0.01731 -0.09596 99 2PY 0.05697 -0.03077 -0.03740 -0.17808 0.01455 100 2PZ 0.01316 0.05765 -0.07355 -0.15819 -0.17223 101 3S 0.00548 0.06936 -0.00387 0.01656 0.03411 102 3PX 0.01970 0.00422 0.01358 -0.00107 -0.02732 103 3PY 0.01444 -0.01848 -0.01456 -0.06409 0.03622 104 3PZ 0.00574 0.00686 -0.02521 -0.06119 -0.02629 105 4XX -0.00239 -0.00139 -0.00156 -0.00225 0.00079 106 4YY 0.00111 -0.00289 -0.00054 -0.00303 -0.00792 107 4ZZ 0.00078 0.00020 0.00222 0.00390 0.00417 108 4XY 0.00016 -0.00311 0.00089 0.00060 0.00618 109 4XZ -0.00198 0.00120 -0.00272 -0.00159 0.00243 110 4YZ -0.00158 -0.00499 0.00003 0.00165 0.00908 111 11 C 1S -0.00349 0.02504 -0.00015 -0.00437 0.00820 112 2S 0.00921 -0.05293 0.00200 0.00826 -0.02201 113 2PX 0.03977 -0.03552 0.02048 -0.01729 0.09594 114 2PY -0.05697 -0.03076 0.03740 0.17810 0.01451 115 2PZ 0.01314 -0.05765 -0.07355 -0.15817 0.17221 116 3S 0.00548 -0.06936 -0.00387 0.01657 -0.03410 117 3PX 0.01970 -0.00422 0.01358 -0.00106 0.02731 118 3PY -0.01444 -0.01848 0.01456 0.06410 0.03621 119 3PZ 0.00573 -0.00686 -0.02521 -0.06118 0.02628 120 4XX -0.00239 0.00139 -0.00156 -0.00225 -0.00079 121 4YY 0.00111 0.00289 -0.00054 -0.00303 0.00792 122 4ZZ 0.00078 -0.00020 0.00222 0.00390 -0.00417 123 4XY -0.00016 -0.00311 -0.00089 -0.00060 0.00618 124 4XZ -0.00198 -0.00120 -0.00272 -0.00159 -0.00243 125 4YZ 0.00158 -0.00499 -0.00003 -0.00165 0.00908 126 12 C 1S -0.00150 -0.02818 -0.00142 0.00255 0.02523 127 2S 0.00077 0.05824 0.00174 -0.00376 -0.06080 128 2PX 0.03625 -0.03294 0.08877 0.15723 0.06387 129 2PY -0.01647 0.02636 -0.00891 -0.01872 0.27125 130 2PZ -0.08524 0.00673 0.04421 0.20280 -0.07309 131 3S 0.01292 0.08696 0.00957 -0.02127 -0.08590 132 3PX 0.01697 -0.01003 0.03334 0.05539 0.02385 133 3PY -0.01563 -0.00072 -0.01217 0.00209 0.07271 134 3PZ -0.03550 0.01859 0.01046 0.06635 -0.03236 135 4XX -0.00496 -0.00064 -0.00174 -0.00323 -0.00245 136 4YY 0.00176 0.00205 0.00029 -0.00212 0.00975 137 4ZZ 0.00334 -0.00684 0.00122 0.00468 -0.00254 138 4XY -0.00226 0.00118 -0.00316 -0.00461 -0.00033 139 4XZ 0.00186 0.00083 0.00121 -0.00181 -0.00048 140 4YZ 0.00301 -0.00075 -0.00075 -0.00366 0.00244 141 13 C 1S 0.00118 0.00517 -0.00268 0.00585 0.00803 142 2S -0.00250 -0.00834 0.00656 -0.01393 -0.01332 143 2PX 0.18323 0.00449 0.00804 -0.15622 -0.05255 144 2PY -0.00339 -0.00038 -0.04832 -0.11432 0.01597 145 2PZ -0.17996 0.06314 -0.13294 -0.10947 -0.13053 146 3S -0.00588 -0.02292 0.00191 -0.02386 -0.06491 147 3PX 0.07903 -0.00924 -0.00283 -0.06304 -0.01875 148 3PY -0.00186 0.01170 -0.01916 -0.05645 0.04241 149 3PZ -0.07895 0.02255 -0.06074 -0.04501 -0.05931 150 4XX -0.00565 0.00123 -0.00431 -0.00158 -0.00391 151 4YY -0.00005 0.00175 0.00144 0.00133 0.00510 152 4ZZ 0.00486 -0.00090 0.00326 0.00200 -0.00023 153 4XY -0.00001 0.00085 -0.00062 -0.00178 0.00014 154 4XZ 0.00345 0.00218 0.00012 -0.00449 -0.00596 155 4YZ -0.00093 0.00455 -0.00079 -0.00072 -0.00574 156 14 C 1S 0.00118 -0.00517 -0.00268 0.00585 -0.00803 157 2S -0.00250 0.00834 0.00655 -0.01393 0.01332 158 2PX 0.18322 -0.00451 0.00805 -0.15622 0.05255 159 2PY 0.00339 -0.00036 0.04833 0.11434 0.01593 160 2PZ -0.17997 -0.06313 -0.13295 -0.10946 0.13050 161 3S -0.00588 0.02292 0.00191 -0.02386 0.06490 162 3PX 0.07902 0.00923 -0.00282 -0.06304 0.01876 163 3PY 0.00186 0.01171 0.01917 0.05646 0.04240 164 3PZ -0.07896 -0.02255 -0.06074 -0.04500 0.05930 165 4XX -0.00565 -0.00123 -0.00431 -0.00158 0.00391 166 4YY -0.00005 -0.00175 0.00144 0.00133 -0.00510 167 4ZZ 0.00486 0.00090 0.00326 0.00200 0.00023 168 4XY 0.00002 0.00086 0.00062 0.00178 0.00014 169 4XZ 0.00345 -0.00218 0.00012 -0.00449 0.00596 170 4YZ 0.00093 0.00455 0.00079 0.00072 -0.00574 171 15 C 1S -0.00149 0.02818 -0.00142 0.00254 -0.02523 172 2S 0.00076 -0.05825 0.00174 -0.00376 0.06080 173 2PX 0.03625 0.03295 0.08877 0.15723 -0.06385 174 2PY 0.01647 0.02636 0.00889 0.01870 0.27125 175 2PZ -0.08523 -0.00672 0.04420 0.20281 0.07313 176 3S 0.01291 -0.08696 0.00957 -0.02126 0.08590 177 3PX 0.01697 0.01003 0.03334 0.05539 -0.02385 178 3PY 0.01563 -0.00072 0.01216 -0.00210 0.07271 179 3PZ -0.03550 -0.01858 0.01046 0.06635 0.03236 180 4XX -0.00496 0.00064 -0.00174 -0.00323 0.00245 181 4YY 0.00176 -0.00205 0.00029 -0.00212 -0.00975 182 4ZZ 0.00334 0.00684 0.00122 0.00468 0.00254 183 4XY 0.00226 0.00118 0.00316 0.00461 -0.00033 184 4XZ 0.00186 -0.00083 0.00121 -0.00181 0.00048 185 4YZ -0.00301 -0.00075 0.00075 0.00366 0.00244 186 16 H 1S -0.00045 0.04079 0.00057 -0.01339 0.15438 187 2S 0.00047 0.03037 0.00375 -0.01314 0.15932 188 3PX 0.00049 -0.00122 0.00175 0.00305 -0.00040 189 3PY -0.00006 -0.00219 -0.00050 -0.00013 -0.00430 190 3PZ -0.00159 0.00044 0.00089 0.00383 -0.00033 191 17 H 1S 0.00197 -0.07213 -0.01707 -0.01944 0.10587 192 2S -0.00304 -0.05800 -0.01747 -0.01844 0.10567 193 3PX 0.00046 0.00115 0.00083 0.00003 -0.00108 194 3PY -0.00105 0.00186 0.00137 0.00423 -0.00265 195 3PZ 0.00028 0.00231 -0.00066 -0.00224 -0.00186 196 18 H 1S 0.00199 0.07214 -0.01706 -0.01945 -0.10589 197 2S -0.00304 0.05800 -0.01746 -0.01845 -0.10569 198 3PX 0.00046 -0.00115 0.00083 0.00003 0.00108 199 3PY 0.00105 0.00186 -0.00137 -0.00423 -0.00265 200 3PZ 0.00028 -0.00231 -0.00066 -0.00224 0.00186 201 19 H 1S -0.00045 -0.04079 0.00058 -0.01339 -0.15437 202 2S 0.00047 -0.03037 0.00376 -0.01314 -0.15932 203 3PX 0.00049 0.00122 0.00175 0.00305 0.00040 204 3PY 0.00006 -0.00219 0.00050 0.00013 -0.00431 205 3PZ -0.00159 -0.00044 0.00089 0.00383 0.00033 206 20 H 1S -0.13220 -0.00578 -0.04048 0.03306 0.00409 207 2S -0.10125 -0.00097 -0.03678 0.03397 0.00021 208 3PX -0.00363 -0.00039 -0.00186 -0.00136 0.00104 209 3PY -0.00332 -0.00001 -0.00014 0.00302 -0.00007 210 3PZ -0.00063 -0.00129 -0.00173 -0.00286 0.00221 211 21 H 1S 0.10423 0.04635 0.06636 0.03083 -0.07160 212 2S 0.08322 0.04521 0.04872 0.03502 -0.06226 213 3PX 0.00341 0.00051 -0.00051 -0.00297 0.00074 214 3PY 0.00293 0.00028 0.00271 0.00317 -0.00071 215 3PZ 0.00240 0.00128 0.00118 -0.00068 -0.00182 216 22 H 1S -0.13221 0.00579 -0.04048 0.03305 -0.00409 217 2S -0.10125 0.00098 -0.03678 0.03397 -0.00021 218 3PX -0.00363 0.00039 -0.00185 -0.00136 -0.00104 219 3PY 0.00332 -0.00001 0.00014 -0.00302 -0.00007 220 3PZ -0.00063 0.00129 -0.00173 -0.00286 -0.00221 221 23 H 1S 0.10423 -0.04635 0.06635 0.03083 0.07162 222 2S 0.08322 -0.04522 0.04872 0.03502 0.06229 223 3PX 0.00341 -0.00051 -0.00051 -0.00297 -0.00074 224 3PY -0.00293 0.00028 -0.00271 -0.00317 -0.00071 225 3PZ 0.00240 -0.00128 0.00118 -0.00068 0.00182 31 32 33 34 35 O O O O O Eigenvalues -- -0.39236 -0.38362 -0.36018 -0.35573 -0.34224 1 1 C 1S 0.00876 0.01279 0.00762 -0.00090 -0.03559 2 2S -0.02068 -0.02718 -0.01668 0.00811 0.07869 3 2PX 0.06564 0.10452 0.02547 0.11303 0.04452 4 2PY -0.14578 -0.18275 -0.01296 0.18186 -0.01223 5 2PZ -0.05596 -0.07379 -0.12564 -0.10590 0.03247 6 3S -0.04208 -0.05797 -0.03382 -0.00524 0.13122 7 3PX 0.03773 0.04719 0.05855 0.06265 -0.01790 8 3PY -0.02845 -0.03915 -0.02785 0.05895 0.03951 9 3PZ -0.01587 -0.03910 -0.04699 -0.07569 -0.00179 10 4XX 0.00468 0.00992 0.00075 0.00008 0.00086 11 4YY -0.00600 -0.00796 0.00495 0.00563 -0.00985 12 4ZZ 0.00386 0.00286 -0.00665 -0.00921 0.00356 13 4XY 0.00554 0.00591 -0.00377 -0.00108 0.00504 14 4XZ 0.00524 0.00627 -0.00304 -0.00386 0.00828 15 4YZ 0.00254 0.00261 0.00782 -0.00707 0.00295 16 2 O 1S 0.02620 0.03176 -0.01278 -0.02265 0.03647 17 2S -0.05192 -0.06571 0.02945 0.04311 -0.07431 18 2PX -0.03777 -0.05585 0.16625 0.07790 -0.09093 19 2PY 0.14570 0.18136 -0.11435 -0.12235 0.35978 20 2PZ -0.05045 -0.09876 -0.17840 -0.09370 0.06102 21 3S -0.12301 -0.13950 0.03127 0.11387 -0.14339 22 3PX -0.02582 -0.04052 0.12092 0.05360 -0.06718 23 3PY 0.08981 0.11610 -0.07750 -0.07333 0.24114 24 3PZ -0.03414 -0.06681 -0.11880 -0.05949 0.04262 25 4XX -0.00183 -0.00376 -0.00383 -0.00861 0.00191 26 4YY 0.01107 0.01254 -0.00403 -0.00895 0.01753 27 4ZZ 0.00286 0.00337 0.00471 0.00488 -0.00113 28 4XY -0.00082 -0.00142 0.00857 -0.00021 -0.00779 29 4XZ 0.00091 0.00197 0.00248 0.00383 0.00129 30 4YZ -0.00044 -0.00241 -0.00618 -0.00510 0.00101 31 3 C 1S -0.02246 -0.02734 -0.00001 0.01590 0.00000 32 2S 0.05498 0.06587 0.00001 -0.04060 0.00000 33 2PX -0.11572 -0.13299 -0.00001 -0.01563 0.00000 34 2PY 0.00000 0.00000 0.05124 0.00001 -0.18314 35 2PZ -0.00706 0.00918 -0.00005 0.22005 0.00000 36 3S 0.06396 0.07292 0.00002 -0.04929 0.00000 37 3PX -0.04241 -0.04847 -0.00001 0.02474 0.00000 38 3PY 0.00000 0.00000 0.00478 0.00000 -0.02201 39 3PZ -0.00658 -0.01216 -0.00002 0.07212 0.00000 40 4XX -0.00075 -0.00168 0.00000 -0.01396 0.00000 41 4YY -0.00587 -0.01014 0.00000 -0.00070 0.00000 42 4ZZ 0.00527 0.00920 0.00000 0.01458 0.00000 43 4XY 0.00000 0.00000 -0.01417 0.00000 0.02016 44 4XZ 0.00676 0.00853 0.00000 -0.00202 0.00000 45 4YZ 0.00000 0.00000 0.00606 0.00000 0.00978 46 4 C 1S 0.00876 0.01279 -0.00762 -0.00090 0.03559 47 2S -0.02068 -0.02718 0.01668 0.00812 -0.07869 48 2PX 0.06564 0.10453 -0.02552 0.11302 -0.04452 49 2PY 0.14578 0.18275 -0.01285 -0.18186 -0.01224 50 2PZ -0.05596 -0.07379 0.12568 -0.10585 -0.03248 51 3S -0.04208 -0.05798 0.03382 -0.00522 -0.13122 52 3PX 0.03773 0.04719 -0.05858 0.06262 0.01790 53 3PY 0.02845 0.03916 -0.02781 -0.05896 0.03951 54 3PZ -0.01587 -0.03910 0.04703 -0.07567 0.00179 55 4XX 0.00467 0.00992 -0.00075 0.00008 -0.00086 56 4YY -0.00600 -0.00796 -0.00496 0.00563 0.00985 57 4ZZ 0.00386 0.00286 0.00666 -0.00921 -0.00356 58 4XY -0.00554 -0.00591 -0.00377 0.00108 0.00504 59 4XZ 0.00524 0.00627 0.00304 -0.00385 -0.00828 60 4YZ -0.00254 -0.00261 0.00782 0.00708 0.00295 61 5 H 1S 0.03146 0.05596 -0.00003 0.13112 0.00001 62 2S 0.00970 0.04479 -0.00003 0.13600 0.00001 63 3PX -0.00088 -0.00109 0.00000 0.00178 0.00000 64 3PY 0.00000 0.00000 0.00225 0.00000 -0.00331 65 3PZ -0.00167 -0.00228 0.00000 -0.00324 0.00000 66 6 H 1S -0.04259 -0.05182 0.00002 -0.08194 0.00000 67 2S -0.05092 -0.06533 0.00001 -0.08145 0.00000 68 3PX 0.00063 0.00081 0.00000 0.00318 0.00000 69 3PY 0.00000 0.00000 -0.00085 0.00000 -0.00187 70 3PZ -0.00071 -0.00044 0.00000 0.00208 0.00000 71 7 O 1S 0.02620 0.03176 0.01279 -0.02264 -0.03648 72 2S -0.05192 -0.06570 -0.02948 0.04309 0.07432 73 2PX -0.03777 -0.05585 -0.16629 0.07779 0.09095 74 2PY -0.14569 -0.18134 -0.11444 0.12227 0.35979 75 2PZ -0.05046 -0.09877 0.17842 -0.09359 -0.06100 76 3S -0.12301 -0.13950 -0.03134 0.11385 0.14340 77 3PX -0.02581 -0.04052 -0.12095 0.05352 0.06719 78 3PY -0.08980 -0.11609 -0.07755 0.07327 0.24115 79 3PZ -0.03415 -0.06682 0.11881 -0.05941 -0.04261 80 4XX -0.00183 -0.00376 0.00384 -0.00860 -0.00191 81 4YY 0.01107 0.01254 0.00403 -0.00895 -0.01753 82 4ZZ 0.00286 0.00337 -0.00471 0.00488 0.00113 83 4XY 0.00082 0.00142 0.00857 0.00021 -0.00779 84 4XZ 0.00091 0.00197 -0.00248 0.00383 -0.00129 85 4YZ 0.00044 0.00241 -0.00618 0.00509 0.00101 86 8 H 1S 0.07040 0.07675 -0.04600 -0.05925 -0.02447 87 2S 0.07942 0.07586 -0.04664 -0.05987 -0.00180 88 3PX 0.00173 0.00306 -0.00246 0.00180 -0.00155 89 3PY -0.00031 -0.00015 0.00174 -0.00189 0.00028 90 3PZ 0.00148 0.00145 0.00065 -0.00414 -0.00073 91 9 H 1S 0.07039 0.07675 0.04604 -0.05923 0.02447 92 2S 0.07942 0.07586 0.04667 -0.05985 0.00179 93 3PX 0.00173 0.00306 0.00246 0.00180 0.00155 94 3PY 0.00031 0.00015 0.00174 0.00189 0.00028 95 3PZ 0.00148 0.00145 -0.00065 -0.00414 0.00073 96 10 C 1S -0.01792 0.00532 0.00543 -0.00734 0.00680 97 2S 0.04151 -0.01018 -0.00544 0.01779 -0.01482 98 2PX -0.07314 -0.01462 -0.02666 -0.12091 0.00600 99 2PY 0.17192 -0.16737 -0.00688 -0.07625 0.00212 100 2PZ -0.12305 0.02487 0.04780 -0.00971 0.02261 101 3S 0.07190 -0.02432 -0.07421 0.00623 -0.02586 102 3PX -0.02830 -0.01620 -0.01435 -0.06296 0.00541 103 3PY 0.04388 -0.04985 -0.01918 -0.02557 0.00197 104 3PZ -0.04615 0.01266 0.04384 0.00411 0.01448 105 4XX -0.00298 0.00223 0.00134 0.00098 0.00105 106 4YY 0.00556 -0.00358 0.00406 -0.00085 0.00266 107 4ZZ -0.00598 0.00466 -0.00338 -0.00139 -0.00153 108 4XY 0.00089 -0.00121 0.00230 -0.00182 -0.00004 109 4XZ -0.00375 0.00502 0.00240 0.00519 -0.00101 110 4YZ 0.00103 0.00019 -0.00165 0.00150 -0.00054 111 11 C 1S -0.01792 0.00532 -0.00543 -0.00734 -0.00680 112 2S 0.04151 -0.01018 0.00544 0.01779 0.01482 113 2PX -0.07317 -0.01462 0.02671 -0.12089 -0.00601 114 2PY -0.17191 0.16737 -0.00691 0.07625 0.00214 115 2PZ -0.12310 0.02488 -0.04779 -0.00973 -0.02261 116 3S 0.07190 -0.02431 0.07421 0.00625 0.02586 117 3PX -0.02831 -0.01620 0.01438 -0.06295 -0.00542 118 3PY -0.04389 0.04984 -0.01919 0.02556 0.00198 119 3PZ -0.04616 0.01266 -0.04385 0.00410 -0.01448 120 4XX -0.00298 0.00223 -0.00134 0.00098 -0.00105 121 4YY 0.00556 -0.00358 -0.00406 -0.00085 -0.00266 122 4ZZ -0.00598 0.00466 0.00338 -0.00139 0.00153 123 4XY -0.00089 0.00120 0.00230 0.00182 -0.00004 124 4XZ -0.00375 0.00502 -0.00240 0.00518 0.00101 125 4YZ -0.00103 -0.00019 -0.00165 -0.00150 -0.00054 126 12 C 1S -0.00054 -0.00554 -0.00284 -0.00927 -0.00782 127 2S 0.00128 0.01274 0.00811 0.02425 0.02051 128 2PX 0.01689 -0.00867 0.08374 -0.09715 0.00369 129 2PY 0.02046 -0.03994 -0.10054 -0.02397 -0.06774 130 2PZ 0.04126 0.05516 -0.04959 0.08943 -0.02146 131 3S -0.00371 0.01873 -0.01258 0.01000 -0.00169 132 3PX -0.01628 0.00075 0.05642 -0.05056 0.01602 133 3PY 0.01513 0.00043 -0.01394 -0.00382 -0.02111 134 3PZ -0.01825 0.02509 -0.04712 0.05611 -0.01720 135 4XX -0.00153 -0.00438 -0.00006 -0.00674 -0.00362 136 4YY 0.00213 -0.00246 -0.00342 -0.00472 -0.00245 137 4ZZ 0.00016 0.00400 0.00505 0.00567 0.00436 138 4XY -0.00422 0.00597 -0.00293 0.00173 -0.00011 139 4XZ -0.00083 0.00076 0.00167 0.00344 0.00237 140 4YZ -0.00984 0.00376 0.00163 -0.00244 0.00055 141 13 C 1S 0.01600 -0.01283 -0.00661 0.00099 -0.00472 142 2S -0.03424 0.02956 0.01239 -0.00510 0.00436 143 2PX -0.08297 0.09805 0.12684 0.07380 0.12202 144 2PY 0.16734 -0.17834 -0.00399 0.08675 -0.00109 145 2PZ -0.10857 0.00491 -0.15431 -0.07924 -0.09227 146 3S -0.07496 0.04021 0.04507 0.00332 0.04805 147 3PX -0.04981 0.04616 0.05180 0.03881 0.06769 148 3PY 0.06134 -0.07923 -0.01910 0.03903 -0.01464 149 3PZ -0.04171 0.00679 -0.05518 -0.03224 -0.03678 150 4XX 0.00071 -0.00675 -0.00328 -0.00660 -0.00442 151 4YY -0.00604 0.00589 -0.00251 -0.00336 -0.00148 152 4ZZ 0.00860 -0.00148 0.00528 0.00952 0.00406 153 4XY 0.00071 -0.00095 0.00635 -0.00007 0.00654 154 4XZ -0.00250 0.00404 0.00321 0.00387 0.00417 155 4YZ -0.00010 -0.00056 -0.01066 0.00061 -0.00623 156 14 C 1S 0.01601 -0.01283 0.00661 0.00099 0.00472 157 2S -0.03424 0.02956 -0.01238 -0.00510 -0.00437 158 2PX -0.08299 0.09807 -0.12688 0.07374 -0.12201 159 2PY -0.16733 0.17833 -0.00395 -0.08675 -0.00110 160 2PZ -0.10862 0.00490 0.15435 -0.07918 0.09226 161 3S -0.07497 0.04021 -0.04507 0.00330 -0.04805 162 3PX -0.04982 0.04617 -0.05182 0.03879 -0.06768 163 3PY -0.06134 0.07922 -0.01908 -0.03903 -0.01464 164 3PZ -0.04173 0.00679 0.05519 -0.03222 0.03677 165 4XX 0.00071 -0.00675 0.00328 -0.00660 0.00442 166 4YY -0.00604 0.00589 0.00252 -0.00336 0.00148 167 4ZZ 0.00860 -0.00148 -0.00528 0.00952 -0.00406 168 4XY -0.00071 0.00095 0.00635 0.00007 0.00654 169 4XZ -0.00250 0.00404 -0.00321 0.00387 -0.00417 170 4YZ 0.00010 0.00056 -0.01066 -0.00061 -0.00623 171 15 C 1S -0.00053 -0.00554 0.00284 -0.00927 0.00782 172 2S 0.00126 0.01274 -0.00812 0.02425 -0.02050 173 2PX 0.01690 -0.00865 -0.08369 -0.09717 -0.00371 174 2PY -0.02051 0.03993 -0.10055 0.02393 -0.06774 175 2PZ 0.04124 0.05516 0.04954 0.08945 0.02147 176 3S -0.00373 0.01873 0.01258 0.00999 0.00169 177 3PX -0.01627 0.00076 -0.05640 -0.05058 -0.01603 178 3PY -0.01513 -0.00043 -0.01394 0.00381 -0.02111 179 3PZ -0.01826 0.02509 0.04709 0.05613 0.01721 180 4XX -0.00153 -0.00438 0.00006 -0.00674 0.00362 181 4YY 0.00212 -0.00246 0.00342 -0.00472 0.00245 182 4ZZ 0.00017 0.00400 -0.00505 0.00567 -0.00436 183 4XY 0.00422 -0.00597 -0.00293 -0.00173 -0.00011 184 4XZ -0.00083 0.00076 -0.00167 0.00344 -0.00237 185 4YZ 0.00984 -0.00377 0.00163 0.00244 0.00055 186 16 H 1S 0.01644 -0.02443 -0.05538 -0.02425 -0.03473 187 2S 0.01077 -0.03533 -0.06623 -0.02485 -0.02975 188 3PX -0.00017 0.00053 0.00233 -0.00253 0.00055 189 3PY -0.00002 0.00103 0.00109 0.00036 0.00035 190 3PZ 0.00015 0.00141 -0.00117 0.00171 -0.00067 191 17 H 1S -0.11659 0.06055 -0.01329 -0.00110 -0.00377 192 2S -0.11715 0.06121 -0.00536 0.00424 -0.00277 193 3PX 0.00174 -0.00155 0.00104 -0.00217 0.00006 194 3PY 0.00078 0.00139 0.00007 0.00168 -0.00008 195 3PZ 0.00317 -0.00199 -0.00029 0.00021 0.00000 196 18 H 1S -0.11657 0.06056 0.01329 -0.00108 0.00378 197 2S -0.11713 0.06122 0.00536 0.00425 0.00277 198 3PX 0.00174 -0.00155 -0.00104 -0.00217 -0.00006 199 3PY -0.00078 -0.00139 0.00007 -0.00168 -0.00008 200 3PZ 0.00316 -0.00199 0.00029 0.00021 0.00000 201 19 H 1S 0.01646 -0.02443 0.05539 -0.02423 0.03473 202 2S 0.01080 -0.03533 0.06623 -0.02483 0.02975 203 3PX -0.00017 0.00053 -0.00233 -0.00253 -0.00055 204 3PY 0.00002 -0.00103 0.00109 -0.00036 0.00035 205 3PZ 0.00015 0.00141 0.00117 0.00171 0.00067 206 20 H 1S 0.04060 -0.08162 0.10923 -0.04927 0.09760 207 2S 0.03510 -0.07966 0.11083 -0.04889 0.09590 208 3PX 0.00058 -0.00184 0.00345 0.00000 0.00232 209 3PY -0.00243 0.00130 0.00100 -0.00314 0.00086 210 3PZ -0.00296 0.00168 0.00145 -0.00043 0.00033 211 21 H 1S 0.08917 -0.02363 -0.11374 0.07587 -0.07281 212 2S 0.09696 -0.02072 -0.11408 0.07778 -0.07286 213 3PX -0.00157 0.00189 -0.00250 0.00047 -0.00201 214 3PY -0.00108 0.00283 -0.00136 0.00060 -0.00072 215 3PZ 0.00248 -0.00147 -0.00295 0.00175 -0.00173 216 22 H 1S 0.04061 -0.08162 -0.10920 -0.04932 -0.09760 217 2S 0.03510 -0.07966 -0.11080 -0.04893 -0.09590 218 3PX 0.00058 -0.00184 -0.00345 0.00000 -0.00232 219 3PY 0.00243 -0.00130 0.00100 0.00314 0.00086 220 3PZ -0.00296 0.00168 -0.00144 -0.00043 -0.00033 221 23 H 1S 0.08915 -0.02364 0.11370 0.07591 0.07282 222 2S 0.09694 -0.02073 0.11404 0.07782 0.07287 223 3PX -0.00157 0.00189 0.00250 0.00047 0.00200 224 3PY 0.00108 -0.00283 -0.00136 -0.00060 -0.00072 225 3PZ 0.00248 -0.00147 0.00295 0.00175 0.00173 36 37 38 39 40 O O O O O Eigenvalues -- -0.33178 -0.32294 -0.31905 -0.27367 -0.19920 1 1 C 1S 0.00002 -0.00120 -0.00267 0.01243 0.00514 2 2S 0.00158 0.00522 0.00386 -0.03490 -0.00388 3 2PX 0.09768 -0.05322 -0.04987 0.03384 0.07582 4 2PY 0.02757 -0.01299 -0.07449 0.00650 -0.01086 5 2PZ -0.01405 0.03027 0.04927 -0.03202 -0.10437 6 3S 0.01583 -0.02299 0.00416 -0.02107 -0.04958 7 3PX 0.03120 -0.05141 -0.03965 0.04480 0.04480 8 3PY 0.04771 -0.03660 -0.01892 0.00716 0.03084 9 3PZ -0.03588 0.00306 0.03445 -0.01896 -0.06605 10 4XX 0.01402 -0.00581 -0.00106 0.01062 -0.00916 11 4YY -0.00551 0.00177 -0.00305 -0.00285 0.00318 12 4ZZ -0.00709 0.00354 0.00433 -0.00521 0.00277 13 4XY -0.00327 0.00187 -0.00161 -0.00024 -0.00495 14 4XZ 0.00107 0.00045 0.00308 -0.00967 0.01061 15 4YZ 0.00328 -0.00306 0.00344 -0.00012 0.00682 16 2 O 1S 0.00815 -0.00544 0.00446 0.00153 -0.00476 17 2S -0.01485 0.00821 -0.00876 -0.00113 0.01220 18 2PX 0.09233 -0.09764 -0.06596 0.15463 -0.12891 19 2PY 0.19393 -0.09496 0.03146 -0.00134 -0.00664 20 2PZ -0.24532 0.16498 0.06295 -0.20666 0.14218 21 3S -0.01961 0.03422 -0.01624 -0.02688 0.02899 22 3PX 0.06915 -0.07671 -0.04581 0.11354 -0.10608 23 3PY 0.13358 -0.06184 0.02359 -0.01304 -0.00396 24 3PZ -0.17185 0.11285 0.04131 -0.14468 0.11096 25 4XX -0.00467 0.00278 0.00416 -0.00537 -0.00167 26 4YY 0.00939 -0.00540 0.00134 -0.00042 0.00007 27 4ZZ 0.00102 -0.00164 -0.00279 0.00714 0.00201 28 4XY 0.00103 -0.00330 -0.00137 0.00504 -0.00436 29 4XZ 0.00296 -0.00157 -0.00088 -0.00012 0.00235 30 4YZ -0.01023 0.00648 0.00332 -0.00741 0.00549 31 3 C 1S 0.00000 0.00000 -0.00441 0.00603 0.00000 32 2S 0.00000 0.00000 0.01319 -0.01665 0.00001 33 2PX 0.00000 0.00001 0.02827 -0.06343 -0.00003 34 2PY -0.04065 0.02861 0.00000 0.00000 0.00290 35 2PZ 0.00000 -0.00001 -0.07584 0.07332 0.00002 36 3S 0.00000 0.00000 0.00831 -0.02433 0.00002 37 3PX 0.00000 0.00000 0.00161 -0.01698 0.00001 38 3PY 0.01989 -0.00961 0.00000 0.00000 0.00870 39 3PZ 0.00000 0.00000 -0.01431 -0.03607 -0.00001 40 4XX 0.00000 0.00000 0.00813 -0.01474 -0.00001 41 4YY 0.00000 0.00000 -0.00046 -0.00107 0.00000 42 4ZZ 0.00000 0.00000 -0.00775 0.01825 0.00001 43 4XY -0.00151 0.00338 0.00000 0.00000 0.00793 44 4XZ 0.00000 0.00000 -0.00074 0.00214 0.00000 45 4YZ 0.01771 -0.01212 0.00000 0.00000 -0.00962 46 4 C 1S -0.00002 0.00120 -0.00268 0.01243 -0.00514 47 2S -0.00158 -0.00522 0.00387 -0.03490 0.00390 48 2PX -0.09768 0.05321 -0.04989 0.03384 -0.07595 49 2PY 0.02756 -0.01297 0.07449 -0.00650 -0.01082 50 2PZ 0.01404 -0.03026 0.04928 -0.03202 0.10450 51 3S -0.01583 0.02299 0.00416 -0.02108 0.04964 52 3PX -0.03120 0.05140 -0.03967 0.04480 -0.04488 53 3PY 0.04770 -0.03660 0.01893 -0.00716 0.03087 54 3PZ 0.03588 -0.00305 0.03446 -0.01897 0.06614 55 4XX -0.01402 0.00581 -0.00106 0.01062 0.00917 56 4YY 0.00551 -0.00177 -0.00305 -0.00285 -0.00318 57 4ZZ 0.00709 -0.00353 0.00433 -0.00521 -0.00278 58 4XY -0.00327 0.00187 0.00161 0.00024 -0.00495 59 4XZ -0.00107 -0.00045 0.00308 -0.00967 -0.01062 60 4YZ 0.00328 -0.00306 -0.00344 0.00012 0.00681 61 5 H 1S 0.00000 -0.00001 -0.05475 0.09045 0.00004 62 2S 0.00000 -0.00001 -0.06447 0.16867 0.00005 63 3PX 0.00000 0.00000 -0.00051 -0.00142 0.00000 64 3PY 0.00117 -0.00129 0.00000 0.00000 -0.00119 65 3PZ 0.00000 0.00000 0.00138 -0.00171 0.00000 66 6 H 1S 0.00000 0.00001 0.04799 -0.08777 -0.00003 67 2S 0.00000 0.00001 0.05180 -0.10372 -0.00006 68 3PX 0.00000 0.00000 -0.00139 0.00224 0.00000 69 3PY -0.00204 0.00177 0.00000 0.00000 0.00200 70 3PZ 0.00000 0.00000 -0.00050 -0.00025 0.00000 71 7 O 1S -0.00815 0.00545 0.00446 0.00153 0.00476 72 2S 0.01485 -0.00822 -0.00876 -0.00113 -0.01220 73 2PX -0.09231 0.09761 -0.06600 0.15464 0.12902 74 2PY 0.19392 -0.09496 -0.03141 0.00135 -0.00665 75 2PZ 0.24533 -0.16496 0.06302 -0.20668 -0.14234 76 3S 0.01961 -0.03422 -0.01623 -0.02688 -0.02901 77 3PX -0.06914 0.07669 -0.04584 0.11354 0.10617 78 3PY 0.13358 -0.06184 -0.02356 0.01305 -0.00397 79 3PZ 0.17186 -0.11284 0.04136 -0.14469 -0.11110 80 4XX 0.00467 -0.00278 0.00416 -0.00537 0.00167 81 4YY -0.00939 0.00540 0.00134 -0.00042 -0.00007 82 4ZZ -0.00102 0.00164 -0.00279 0.00714 -0.00201 83 4XY 0.00103 -0.00329 0.00137 -0.00504 -0.00437 84 4XZ -0.00296 0.00157 -0.00088 -0.00012 -0.00234 85 4YZ -0.01023 0.00648 -0.00332 0.00741 0.00550 86 8 H 1S 0.02691 -0.00191 0.02734 -0.02175 -0.06176 87 2S 0.02268 0.01735 0.02967 -0.02258 -0.10776 88 3PX -0.00123 0.00071 -0.00078 0.00077 -0.00333 89 3PY -0.00064 -0.00037 0.00009 0.00006 0.00153 90 3PZ 0.00119 -0.00100 0.00126 -0.00022 0.00223 91 9 H 1S -0.02691 0.00192 0.02733 -0.02175 0.06175 92 2S -0.02268 -0.01734 0.02967 -0.02258 0.10772 93 3PX 0.00123 -0.00071 -0.00078 0.00077 0.00332 94 3PY -0.00064 -0.00037 -0.00009 -0.00006 0.00153 95 3PZ -0.00119 0.00100 0.00126 -0.00022 -0.00223 96 10 C 1S -0.00587 0.00312 0.00460 0.00855 -0.00395 97 2S 0.01334 -0.02085 -0.01498 -0.00873 0.00794 98 2PX 0.01542 0.06225 0.00345 0.26237 -0.17258 99 2PY -0.00287 0.01945 -0.21285 -0.01491 -0.02461 100 2PZ 0.09901 0.17327 -0.00471 -0.10513 0.03364 101 3S 0.03620 0.07152 -0.00549 -0.06228 -0.01053 102 3PX -0.02056 0.00862 -0.00199 0.17134 -0.11459 103 3PY 0.00277 0.04745 -0.07490 -0.00024 -0.05014 104 3PZ 0.02386 0.01232 -0.01308 -0.05499 0.03631 105 4XX 0.00040 0.00247 0.00259 -0.00097 0.00393 106 4YY -0.00027 -0.00152 -0.00948 -0.00161 0.00295 107 4ZZ 0.00166 0.00149 0.00875 0.00724 -0.00913 108 4XY -0.00144 -0.00497 -0.00085 0.00773 0.01226 109 4XZ 0.00474 0.00420 0.00509 -0.00155 0.00560 110 4YZ -0.00811 -0.01387 -0.00387 -0.00593 -0.00026 111 11 C 1S 0.00587 -0.00312 0.00460 0.00855 0.00395 112 2S -0.01334 0.02084 -0.01498 -0.00873 -0.00794 113 2PX -0.01541 -0.06224 0.00349 0.26237 0.17245 114 2PY -0.00289 0.01954 0.21285 0.01491 -0.02460 115 2PZ -0.09901 -0.17327 -0.00465 -0.10512 -0.03357 116 3S -0.03621 -0.07152 -0.00547 -0.06229 0.01052 117 3PX 0.02057 -0.00862 -0.00198 0.17134 0.11449 118 3PY 0.00276 0.04747 0.07488 0.00024 -0.05014 119 3PZ -0.02386 -0.01232 -0.01307 -0.05498 -0.03625 120 4XX -0.00040 -0.00247 0.00259 -0.00097 -0.00393 121 4YY 0.00027 0.00152 -0.00948 -0.00161 -0.00295 122 4ZZ -0.00166 -0.00149 0.00875 0.00725 0.00913 123 4XY -0.00144 -0.00497 0.00085 -0.00773 0.01227 124 4XZ -0.00474 -0.00420 0.00509 -0.00155 -0.00561 125 4YZ -0.00811 -0.01386 0.00388 0.00593 -0.00026 126 12 C 1S 0.01052 -0.00370 0.00079 -0.01355 -0.01241 127 2S -0.02599 0.00575 0.00328 0.02323 0.02007 128 2PX 0.10727 0.14699 -0.06317 0.08933 0.23786 129 2PY 0.02292 0.03472 -0.18597 -0.06769 -0.08150 130 2PZ 0.10628 0.18825 0.02169 -0.07753 -0.17258 131 3S -0.02458 0.05051 -0.01596 0.08333 0.08119 132 3PX 0.05540 0.04843 -0.02110 0.05339 0.18604 133 3PY -0.00578 -0.01792 -0.04959 -0.06670 -0.04958 134 3PZ 0.05987 0.07268 0.01058 -0.05251 -0.13049 135 4XX 0.00402 -0.00837 0.00783 0.00380 0.00733 136 4YY 0.00063 0.00293 -0.01872 -0.00281 -0.00164 137 4ZZ -0.00264 0.00256 0.00976 -0.00603 -0.00599 138 4XY -0.00310 -0.00447 -0.00364 -0.00572 -0.00375 139 4XZ -0.00427 -0.00060 0.00401 0.01033 0.00285 140 4YZ -0.00433 -0.00727 0.00226 0.00217 0.00285 141 13 C 1S 0.00275 0.00712 0.00598 -0.00364 -0.00736 142 2S -0.01001 -0.01725 -0.01592 0.00960 0.01161 143 2PX -0.19256 -0.10593 0.03133 -0.00709 -0.06214 144 2PY -0.01004 -0.01445 0.26409 0.06625 -0.01248 145 2PZ 0.00863 -0.19569 0.01959 0.04412 0.05489 146 3S -0.00527 -0.05599 -0.01003 0.00713 0.06507 147 3PX -0.08658 -0.06151 0.02571 -0.00858 -0.03463 148 3PY 0.00092 -0.00510 0.12508 0.04288 -0.02178 149 3PZ 0.01327 -0.09620 0.01715 -0.00347 0.01007 150 4XX 0.00395 -0.00503 0.00662 0.00726 0.01320 151 4YY -0.00088 -0.00040 -0.01249 -0.00235 -0.00387 152 4ZZ -0.00215 0.00750 0.00805 -0.00502 -0.01101 153 4XY -0.01129 -0.00613 -0.00314 -0.00090 -0.00432 154 4XZ -0.00626 -0.00406 0.00184 -0.00065 -0.00342 155 4YZ 0.00070 -0.01169 -0.00159 -0.00166 0.00128 156 14 C 1S -0.00275 -0.00712 0.00598 -0.00364 0.00737 157 2S 0.01001 0.01725 -0.01592 0.00960 -0.01163 158 2PX 0.19255 0.10594 0.03131 -0.00710 0.06209 159 2PY -0.01002 -0.01456 -0.26409 -0.06625 -0.01247 160 2PZ -0.00862 0.19570 0.01950 0.04412 -0.05491 161 3S 0.00527 0.05599 -0.01005 0.00714 -0.06514 162 3PX 0.08657 0.06152 0.02569 -0.00859 0.03461 163 3PY 0.00093 -0.00516 -0.12509 -0.04287 -0.02176 164 3PZ -0.01327 0.09621 0.01710 -0.00347 -0.01009 165 4XX -0.00395 0.00503 0.00662 0.00726 -0.01320 166 4YY 0.00088 0.00040 -0.01249 -0.00236 0.00387 167 4ZZ 0.00215 -0.00750 0.00805 -0.00502 0.01101 168 4XY -0.01129 -0.00613 0.00314 0.00090 -0.00432 169 4XZ 0.00626 0.00406 0.00184 -0.00065 0.00342 170 4YZ 0.00070 -0.01169 0.00159 0.00166 0.00127 171 15 C 1S -0.01052 0.00370 0.00079 -0.01355 0.01241 172 2S 0.02599 -0.00575 0.00328 0.02323 -0.02007 173 2PX -0.10725 -0.14702 -0.06313 0.08934 -0.23782 174 2PY 0.02292 0.03481 0.18595 0.06770 -0.08149 175 2PZ -0.10628 -0.18823 0.02176 -0.07753 0.17256 176 3S 0.02458 -0.05051 -0.01594 0.08333 -0.08115 177 3PX -0.05539 -0.04845 -0.02109 0.05340 -0.18603 178 3PY -0.00577 -0.01790 0.04959 0.06670 -0.04956 179 3PZ -0.05987 -0.07268 0.01060 -0.05250 0.13045 180 4XX -0.00402 0.00837 0.00782 0.00380 -0.00733 181 4YY -0.00063 -0.00294 -0.01871 -0.00281 0.00164 182 4ZZ 0.00264 -0.00255 0.00976 -0.00603 0.00599 183 4XY -0.00310 -0.00447 0.00364 0.00572 -0.00375 184 4XZ 0.00427 0.00060 0.00401 0.01033 -0.00286 185 4YZ -0.00433 -0.00727 -0.00227 -0.00217 0.00285 186 16 H 1S 0.01043 0.03325 -0.15723 -0.02683 -0.01800 187 2S 0.03142 0.03805 -0.17642 -0.03296 -0.04914 188 3PX 0.00246 0.00183 -0.00015 0.00165 0.00620 189 3PY -0.00066 -0.00093 0.00334 -0.00048 -0.00130 190 3PZ 0.00143 0.00342 -0.00026 -0.00139 -0.00396 191 17 H 1S -0.07360 -0.11419 0.07696 0.02609 0.03231 192 2S -0.07429 -0.15120 0.08833 0.02566 0.04359 193 3PX 0.00121 0.00121 -0.00159 0.00630 0.00413 194 3PY 0.00164 0.00274 0.00178 -0.00065 -0.00095 195 3PZ 0.00010 0.00061 -0.00243 -0.00312 -0.00192 196 18 H 1S 0.07360 0.11421 0.07693 0.02608 -0.03231 197 2S 0.07429 0.15123 0.08829 0.02565 -0.04359 198 3PX -0.00121 -0.00121 -0.00159 0.00630 -0.00413 199 3PY 0.00164 0.00273 -0.00178 0.00065 -0.00095 200 3PZ -0.00010 -0.00061 -0.00243 -0.00312 0.00192 201 19 H 1S -0.01042 -0.03330 -0.15722 -0.02683 0.01799 202 2S -0.03140 -0.03811 -0.17641 -0.03297 0.04912 203 3PX -0.00245 -0.00183 -0.00015 0.00165 -0.00620 204 3PY -0.00066 -0.00093 -0.00334 0.00048 -0.00130 205 3PZ -0.00143 -0.00342 -0.00026 -0.00139 0.00396 206 20 H 1S -0.12116 -0.00538 0.04365 0.04232 -0.08646 207 2S -0.12371 -0.00561 0.04884 0.04465 -0.11112 208 3PX -0.00174 0.00173 0.00229 0.00086 -0.00035 209 3PY -0.00125 -0.00027 -0.00443 -0.00004 -0.00148 210 3PZ 0.00242 0.00419 -0.00065 -0.00047 0.00128 211 21 H 1S 0.02008 -0.12448 0.05428 -0.01766 0.06422 212 2S 0.01443 -0.13630 0.06319 -0.04662 0.11021 213 3PX 0.00393 0.00241 0.00016 -0.00034 0.00106 214 3PY -0.00005 -0.00161 -0.00393 -0.00222 0.00059 215 3PZ 0.00066 -0.00211 0.00247 0.00049 0.00039 216 22 H 1S 0.12116 0.00539 0.04368 0.04232 0.08647 217 2S 0.12371 0.00562 0.04886 0.04464 0.11117 218 3PX 0.00174 -0.00173 0.00229 0.00086 0.00035 219 3PY -0.00125 -0.00027 0.00443 0.00004 -0.00148 220 3PZ -0.00242 -0.00419 -0.00065 -0.00047 -0.00128 221 23 H 1S -0.02010 0.12450 0.05423 -0.01766 -0.06423 222 2S -0.01444 0.13633 0.06313 -0.04661 -0.11021 223 3PX -0.00393 -0.00241 0.00016 -0.00034 -0.00106 224 3PY -0.00005 -0.00161 0.00393 0.00222 0.00059 225 3PZ -0.00066 0.00211 0.00247 0.00049 -0.00039 41 42 43 44 45 O V V V V Eigenvalues -- -0.18732 0.00511 0.01802 0.07794 0.10056 1 1 C 1S 0.01206 0.01421 0.03958 0.03122 0.02113 2 2S -0.02013 -0.03512 -0.08156 -0.05456 -0.06661 3 2PX 0.18803 0.16539 0.21545 0.05734 -0.10864 4 2PY 0.06373 0.02803 0.04891 0.08691 -0.01117 5 2PZ -0.20099 -0.13120 -0.22227 0.06803 -0.13859 6 3S -0.08643 -0.03775 -0.23501 -0.47424 -0.06955 7 3PX 0.13084 0.19651 0.32484 0.10064 -0.32929 8 3PY 0.05731 0.01382 0.15763 0.22210 0.04562 9 3PZ -0.14256 -0.15862 -0.19104 0.13680 -0.28194 10 4XX -0.01157 0.00664 0.00022 0.00384 0.01345 11 4YY 0.00107 -0.00183 0.00466 0.00132 -0.01417 12 4ZZ 0.01159 0.00230 0.00773 0.00239 -0.00433 13 4XY 0.00984 0.01397 -0.00949 0.00510 -0.01624 14 4XZ 0.00372 -0.01230 0.00207 0.00014 0.01067 15 4YZ -0.01113 -0.01648 0.01004 0.00350 -0.01866 16 2 O 1S -0.00138 0.00285 -0.00223 -0.00274 -0.03554 17 2S -0.00288 -0.00521 0.00508 -0.01188 0.06168 18 2PX -0.14484 -0.02784 -0.07212 0.00267 -0.14963 19 2PY -0.03017 -0.00377 0.01164 -0.00218 0.06057 20 2PZ 0.22354 0.09559 0.05652 0.00194 -0.07772 21 3S 0.02334 -0.02765 0.00019 0.06686 0.39765 22 3PX -0.12318 -0.02298 -0.08272 -0.01615 -0.22211 23 3PY -0.02496 -0.00596 -0.01124 -0.03057 0.11802 24 3PZ 0.18688 0.10137 0.07728 0.00362 -0.12318 25 4XX -0.00183 -0.00330 -0.01096 -0.00805 -0.01103 26 4YY -0.00393 0.00065 -0.00096 -0.00567 -0.00593 27 4ZZ 0.00006 0.00430 0.00845 -0.00715 -0.00863 28 4XY -0.00530 0.00097 -0.00172 -0.00291 -0.00100 29 4XZ -0.00120 0.00170 -0.00146 -0.00304 0.00093 30 4YZ 0.00389 -0.00189 0.00112 -0.00216 -0.00173 31 3 C 1S 0.01017 -0.00524 0.00000 0.02917 0.00277 32 2S -0.02645 0.00925 0.00000 -0.05182 0.00149 33 2PX 0.06825 0.00750 0.00000 -0.00637 0.00411 34 2PY 0.00000 0.00001 0.02319 0.00001 0.00000 35 2PZ -0.06158 0.03471 -0.00001 -0.03614 0.01164 36 3S -0.05507 0.06895 -0.00002 -0.36465 -0.04081 37 3PX -0.02106 0.05443 -0.00002 -0.01895 -0.02102 38 3PY 0.00000 0.00000 0.00344 0.00003 -0.00001 39 3PZ 0.01966 0.06063 -0.00002 -0.12719 0.01190 40 4XX 0.01688 -0.00247 0.00000 0.00605 0.00560 41 4YY 0.00304 0.00359 0.00000 0.00186 -0.01004 42 4ZZ -0.01794 -0.00417 0.00000 0.00365 0.00374 43 4XY 0.00000 0.00000 0.00889 0.00000 0.00000 44 4XZ -0.00473 0.00233 0.00000 0.00100 0.00183 45 4YZ 0.00000 0.00000 -0.00566 0.00000 0.00000 46 4 C 1S 0.01207 0.01418 -0.03960 0.03121 0.02112 47 2S -0.02014 -0.03505 0.08160 -0.05454 -0.06661 48 2PX 0.18799 0.16520 -0.21558 0.05732 -0.10866 49 2PY -0.06373 -0.02797 0.04893 -0.08691 0.01118 50 2PZ -0.20091 -0.13101 0.22236 0.06804 -0.13859 51 3S -0.08641 -0.03759 0.23509 -0.47421 -0.06953 52 3PX 0.13081 0.19624 -0.32500 0.10058 -0.32930 53 3PY -0.05729 -0.01368 0.15765 -0.22206 -0.04559 54 3PZ -0.14250 -0.15848 0.19116 0.13679 -0.28195 55 4XX -0.01156 0.00664 -0.00022 0.00384 0.01345 56 4YY 0.00107 -0.00184 -0.00466 0.00132 -0.01417 57 4ZZ 0.01159 0.00229 -0.00774 0.00239 -0.00433 58 4XY -0.00985 -0.01398 -0.00947 -0.00510 0.01623 59 4XZ 0.00371 -0.01231 -0.00206 0.00014 0.01068 60 4YZ 0.01113 0.01649 0.01003 -0.00350 0.01866 61 5 H 1S -0.09421 -0.01425 0.00001 0.01035 0.01885 62 2S -0.11692 -0.11841 0.00004 0.33370 0.02072 63 3PX -0.00242 0.00281 0.00000 -0.00125 0.00093 64 3PY 0.00000 0.00000 -0.00326 0.00000 0.00000 65 3PZ 0.00181 -0.00078 0.00000 0.00064 0.00043 66 6 H 1S 0.08880 -0.00332 0.00000 0.01479 0.03123 67 2S 0.16083 -0.04562 0.00002 0.16692 0.08497 68 3PX -0.00110 0.00012 0.00000 0.00128 0.00099 69 3PY 0.00000 0.00000 0.00335 0.00000 0.00000 70 3PZ 0.00088 0.00138 0.00000 -0.00084 0.00154 71 7 O 1S -0.00138 0.00285 0.00223 -0.00274 -0.03554 72 2S -0.00289 -0.00522 -0.00508 -0.01189 0.06168 73 2PX -0.14476 -0.02777 0.07214 0.00268 -0.14963 74 2PY 0.03016 0.00377 0.01164 0.00218 -0.06057 75 2PZ 0.22345 0.09553 -0.05659 0.00194 -0.07772 76 3S 0.02332 -0.02766 -0.00016 0.06683 0.39766 77 3PX -0.12310 -0.02291 0.08273 -0.01614 -0.22211 78 3PY 0.02495 0.00595 -0.01124 0.03057 -0.11801 79 3PZ 0.18681 0.10130 -0.07735 0.00361 -0.12319 80 4XX -0.00183 -0.00329 0.01096 -0.00805 -0.01103 81 4YY -0.00393 0.00064 0.00096 -0.00567 -0.00593 82 4ZZ 0.00005 0.00429 -0.00845 -0.00715 -0.00863 83 4XY 0.00530 -0.00097 -0.00171 0.00291 0.00100 84 4XZ -0.00120 0.00170 0.00145 -0.00304 0.00092 85 4YZ -0.00388 0.00189 0.00111 0.00216 0.00173 86 8 H 1S 0.01959 -0.04336 -0.05221 0.00996 -0.05411 87 2S 0.04759 -0.11480 -0.26059 0.57797 -0.36298 88 3PX 0.00545 0.00333 -0.00869 -0.00339 -0.00490 89 3PY -0.00337 -0.00065 0.00197 0.00229 -0.00911 90 3PZ -0.00489 -0.00092 0.00773 -0.00171 -0.00142 91 9 H 1S 0.01963 -0.04331 0.05223 0.00996 -0.05411 92 2S 0.04766 -0.11457 0.26065 0.57805 -0.36296 93 3PX 0.00545 0.00333 0.00869 -0.00340 -0.00490 94 3PY 0.00337 0.00065 0.00197 -0.00229 0.00912 95 3PZ -0.00489 -0.00093 -0.00773 -0.00171 -0.00142 96 10 C 1S -0.00440 0.00401 0.00301 0.02670 -0.00918 97 2S 0.00601 -0.00429 -0.00423 -0.05874 0.01147 98 2PX 0.17650 -0.13575 0.26975 -0.03378 0.04026 99 2PY 0.02516 -0.02848 -0.00024 0.02151 0.00677 100 2PZ -0.09823 0.05726 -0.14776 -0.05281 0.00399 101 3S 0.01072 -0.05956 -0.01283 -0.26237 0.09520 102 3PX 0.15305 -0.18844 0.35960 -0.09699 0.05591 103 3PY 0.01997 -0.01180 0.05956 0.06350 -0.00653 104 3PZ -0.09069 0.09005 -0.19251 -0.12378 0.00035 105 4XX 0.00075 -0.00866 -0.00056 0.00483 -0.00398 106 4YY 0.00053 -0.00405 0.00149 -0.00528 0.00197 107 4ZZ -0.00423 0.01458 0.00035 0.00550 -0.00389 108 4XY 0.00768 -0.01670 -0.01418 -0.00608 0.00336 109 4XZ 0.00183 -0.00607 0.00067 0.00341 0.00062 110 4YZ -0.00253 0.00145 0.00694 -0.00949 0.00254 111 11 C 1S -0.00440 0.00401 -0.00302 0.02670 -0.00918 112 2S 0.00601 -0.00429 0.00424 -0.05874 0.01147 113 2PX 0.17664 -0.13594 -0.26964 -0.03377 0.04028 114 2PY -0.02518 0.02849 -0.00026 -0.02151 -0.00678 115 2PZ -0.09826 0.05736 0.14771 -0.05282 0.00398 116 3S 0.01073 -0.05957 0.01289 -0.26237 0.09518 117 3PX 0.15314 -0.18869 -0.35945 -0.09699 0.05594 118 3PY -0.02001 0.01185 0.05955 -0.06349 0.00653 119 3PZ -0.09072 0.09019 0.19243 -0.12380 0.00034 120 4XX 0.00074 -0.00866 0.00056 0.00483 -0.00398 121 4YY 0.00053 -0.00405 -0.00148 -0.00529 0.00197 122 4ZZ -0.00423 0.01458 -0.00037 0.00550 -0.00389 123 4XY -0.00767 0.01669 -0.01420 0.00608 -0.00336 124 4XZ 0.00182 -0.00607 -0.00067 0.00341 0.00062 125 4YZ 0.00253 -0.00145 0.00694 0.00949 -0.00254 126 12 C 1S -0.00337 -0.03151 0.00819 0.02724 0.00299 127 2S 0.01781 0.05244 -0.03551 -0.04944 -0.00876 128 2PX -0.06649 0.26786 -0.00844 0.03305 0.01597 129 2PY 0.01050 -0.10133 0.01595 -0.09623 0.02527 130 2PZ 0.02827 -0.20422 -0.00696 -0.02027 0.02430 131 3S -0.04295 0.25667 0.04450 -0.34580 -0.01115 132 3PX -0.02495 0.36188 -0.06048 0.03337 -0.05532 133 3PY 0.03332 -0.12782 0.01193 -0.18185 0.12895 134 3PZ 0.04968 -0.25301 -0.03609 -0.05579 0.09565 135 4XX 0.00100 -0.00920 -0.00224 -0.00064 -0.00666 136 4YY 0.00177 -0.00168 -0.00278 0.01207 0.00366 137 4ZZ -0.00535 0.00064 0.00954 -0.00430 0.00336 138 4XY 0.00129 0.00563 -0.00035 0.00507 -0.00339 139 4XZ 0.01259 0.00200 -0.02337 -0.00566 -0.00030 140 4YZ -0.00239 -0.00270 0.00160 -0.00381 0.00780 141 13 C 1S -0.01518 0.00533 0.01856 0.05093 0.04017 142 2S 0.03410 -0.01299 -0.03542 -0.07072 -0.06024 143 2PX 0.05726 -0.00485 -0.04668 0.03317 0.14981 144 2PY 0.00292 0.03311 -0.03358 -0.05989 -0.03547 145 2PZ 0.02516 -0.03789 -0.04654 0.11856 -0.04673 146 3S 0.10943 -0.02011 -0.17902 -0.71505 -0.58869 147 3PX 0.02126 -0.02564 -0.02026 0.08743 0.44059 148 3PY 0.02780 0.02347 -0.08322 -0.17641 -0.19414 149 3PZ 0.02918 -0.06186 -0.06315 0.30408 -0.14178 150 4XX -0.00525 0.01812 0.00191 0.00563 0.01484 151 4YY 0.00338 -0.00587 -0.00050 -0.00091 -0.00256 152 4ZZ 0.00181 -0.01140 0.00173 0.01053 -0.00124 153 4XY 0.00041 -0.00046 -0.00229 -0.00359 -0.01071 154 4XZ 0.00342 0.00030 -0.00253 -0.00202 -0.01000 155 4YZ 0.00113 -0.00575 -0.00216 -0.01126 0.00654 156 14 C 1S -0.01518 0.00532 -0.01856 0.05093 0.04017 157 2S 0.03409 -0.01296 0.03543 -0.07072 -0.06024 158 2PX 0.05729 -0.00482 0.04668 0.03318 0.14981 159 2PY -0.00293 -0.03312 -0.03355 0.05989 0.03546 160 2PZ 0.02512 -0.03785 0.04656 0.11857 -0.04673 161 3S 0.10937 -0.01997 0.17903 -0.71508 -0.58870 162 3PX 0.02127 -0.02563 0.02027 0.08745 0.44059 163 3PY -0.02782 -0.02351 -0.08320 0.17639 0.19412 164 3PZ 0.02917 -0.06182 0.06321 0.30410 -0.14179 165 4XX -0.00525 0.01812 -0.00193 0.00563 0.01484 166 4YY 0.00338 -0.00587 0.00050 -0.00091 -0.00256 167 4ZZ 0.00182 -0.01140 -0.00172 0.01054 -0.00124 168 4XY -0.00042 0.00046 -0.00230 0.00359 0.01071 169 4XZ 0.00342 0.00031 0.00253 -0.00202 -0.00999 170 4YZ -0.00113 0.00575 -0.00216 0.01126 -0.00654 171 15 C 1S -0.00336 -0.03152 -0.00817 0.02724 0.00299 172 2S 0.01780 0.05246 0.03547 -0.04944 -0.00876 173 2PX -0.06665 0.26789 0.00823 0.03307 0.01598 174 2PY -0.01055 0.10135 0.01586 0.09624 -0.02527 175 2PZ 0.02839 -0.20423 0.00712 -0.02026 0.02429 176 3S -0.04301 0.25661 -0.04472 -0.34582 -0.01111 177 3PX -0.02509 0.36193 0.06017 0.03338 -0.05532 178 3PY -0.03335 0.12784 0.01181 0.18189 -0.12896 179 3PZ 0.04978 -0.25300 0.03631 -0.05578 0.09561 180 4XX 0.00099 -0.00920 0.00225 -0.00064 -0.00666 181 4YY 0.00177 -0.00168 0.00278 0.01207 0.00366 182 4ZZ -0.00535 0.00064 -0.00954 -0.00429 0.00336 183 4XY -0.00130 -0.00563 -0.00034 -0.00507 0.00339 184 4XZ 0.01259 0.00202 0.02337 -0.00566 -0.00030 185 4YZ 0.00240 0.00270 0.00160 0.00381 -0.00780 186 16 H 1S 0.00908 -0.00637 -0.01190 0.03434 0.01019 187 2S 0.01188 -0.05913 -0.03542 0.48303 -0.06648 188 3PX -0.00206 0.00828 0.00082 0.00235 -0.00178 189 3PY 0.00024 -0.00232 0.00012 0.00244 0.00130 190 3PZ 0.00062 -0.00590 -0.00062 -0.00271 0.00370 191 17 H 1S -0.00824 0.02287 -0.00727 0.03300 -0.01395 192 2S -0.00927 0.07689 -0.03742 0.42754 -0.12530 193 3PX 0.00470 -0.00504 -0.01014 0.00241 0.00054 194 3PY -0.00043 0.00102 -0.00040 0.00093 -0.00038 195 3PZ -0.00280 0.00307 0.00577 0.00165 -0.00139 196 18 H 1S -0.00826 0.02288 0.00725 0.03300 -0.01395 197 2S -0.00931 0.07692 0.03735 0.42753 -0.12531 198 3PX 0.00469 -0.00504 0.01014 0.00241 0.00054 199 3PY 0.00043 -0.00102 -0.00040 -0.00093 0.00038 200 3PZ -0.00280 0.00307 -0.00577 0.00165 -0.00138 201 19 H 1S 0.00909 -0.00636 0.01190 0.03434 0.01019 202 2S 0.01192 -0.05909 0.03546 0.48307 -0.06651 203 3PX -0.00207 0.00828 -0.00082 0.00235 -0.00178 204 3PY -0.00024 0.00232 0.00012 -0.00244 -0.00130 205 3PZ 0.00062 -0.00590 0.00062 -0.00272 0.00370 206 20 H 1S -0.02818 0.05291 -0.01328 0.01016 0.07324 207 2S -0.08282 0.16068 -0.11870 0.30624 0.92828 208 3PX 0.00039 -0.00341 0.00020 -0.00178 -0.00259 209 3PY -0.00114 0.00222 -0.00019 0.00188 -0.00074 210 3PZ 0.00093 -0.00368 0.00032 0.00276 0.00254 211 21 H 1S 0.00600 -0.02303 -0.00912 0.04128 -0.03103 212 2S -0.00119 -0.14296 -0.04730 0.76189 0.02181 213 3PX 0.00081 -0.00081 0.00080 0.00347 0.00510 214 3PY 0.00034 -0.00227 -0.00031 -0.00164 0.00354 215 3PZ 0.00031 0.00168 0.00025 -0.00360 -0.00089 216 22 H 1S -0.02813 0.05291 0.01323 0.01015 0.07324 217 2S -0.08275 0.16075 0.11855 0.30623 0.92827 218 3PX 0.00039 -0.00341 -0.00019 -0.00178 -0.00259 219 3PY 0.00114 -0.00222 -0.00019 -0.00188 0.00074 220 3PZ 0.00093 -0.00368 -0.00032 0.00276 0.00254 221 23 H 1S 0.00595 -0.02302 0.00914 0.04128 -0.03103 222 2S -0.00126 -0.14292 0.04743 0.76187 0.02182 223 3PX 0.00081 -0.00081 -0.00080 0.00347 0.00510 224 3PY -0.00034 0.00227 -0.00031 0.00164 -0.00354 225 3PZ 0.00031 0.00168 -0.00025 -0.00360 -0.00089 46 47 48 49 50 V V V V V Eigenvalues -- 0.10619 0.11317 0.12915 0.13646 0.14022 1 1 C 1S 0.05930 -0.01135 -0.04339 0.02086 0.01032 2 2S -0.12835 -0.00030 0.06383 -0.05303 -0.02096 3 2PX -0.05169 -0.07399 -0.15739 0.00319 0.18137 4 2PY 0.11666 -0.05132 0.01425 0.04339 0.02158 5 2PZ -0.04296 -0.07488 -0.06451 0.03014 -0.21502 6 3S -0.45817 0.32620 0.67481 -0.28376 -0.05251 7 3PX 0.02766 -0.09223 -0.41244 0.06394 0.22913 8 3PY 0.37882 -0.17670 0.06844 0.14474 -0.12317 9 3PZ 0.16357 -0.14702 -0.34135 0.05571 -0.42719 10 4XX 0.01048 0.00210 -0.00774 0.00111 0.00279 11 4YY 0.00080 -0.00373 -0.01256 -0.00268 -0.00186 12 4ZZ 0.00466 -0.00009 0.00196 0.00490 0.00364 13 4XY 0.00533 -0.00699 0.00777 0.00445 -0.00575 14 4XZ 0.00766 0.00191 0.00133 0.00068 -0.00659 15 4YZ 0.00101 -0.00516 0.00614 0.00256 0.00626 16 2 O 1S -0.06438 0.00056 -0.04311 -0.00346 -0.00001 17 2S 0.10914 -0.00411 0.05135 -0.01088 0.00245 18 2PX 0.02703 -0.03898 0.08786 0.01980 -0.05527 19 2PY 0.11931 0.00600 0.04309 -0.01076 -0.01407 20 2PZ 0.06241 0.01028 0.05683 -0.00748 0.08140 21 3S 0.66667 -0.01777 0.57661 0.06301 0.00414 22 3PX 0.07843 -0.01261 0.08279 0.06182 -0.06137 23 3PY 0.19508 -0.00136 0.15694 -0.02431 0.00402 24 3PZ 0.09332 0.05930 0.08304 -0.02030 0.10439 25 4XX -0.03007 -0.00451 -0.01573 -0.00905 -0.00655 26 4YY -0.00380 -0.00147 -0.01219 -0.00717 0.00162 27 4ZZ -0.02193 -0.00073 -0.01963 -0.00519 0.00875 28 4XY 0.00104 0.00298 -0.00380 -0.00565 -0.00129 29 4XZ -0.01035 -0.00784 -0.00506 -0.01007 0.00475 30 4YZ 0.00223 -0.00056 -0.00093 0.00056 0.00107 31 3 C 1S 0.00000 0.06132 -0.00001 0.08708 -0.00004 32 2S 0.00000 -0.08422 0.00001 -0.15486 0.00007 33 2PX 0.00002 -0.11836 0.00002 -0.24800 0.00012 34 2PY 0.35218 0.00005 0.27705 0.00001 -0.01903 35 2PZ 0.00003 -0.19977 0.00002 -0.00540 -0.00001 36 3S 0.00008 -1.05064 0.00013 -1.28305 0.00055 37 3PX 0.00004 -0.28273 0.00006 -0.64366 0.00031 38 3PY 0.82003 0.00012 0.59793 0.00005 0.01370 39 3PZ 0.00009 -0.52104 0.00004 -0.02378 -0.00002 40 4XX 0.00000 0.00801 0.00000 0.01379 -0.00001 41 4YY 0.00000 -0.00107 0.00000 -0.00053 0.00000 42 4ZZ 0.00000 0.01166 0.00000 0.01158 0.00000 43 4XY 0.02297 0.00000 0.01103 0.00000 0.00297 44 4XZ 0.00000 -0.00740 0.00000 -0.00784 0.00000 45 4YZ 0.01608 0.00000 0.01101 0.00000 -0.00838 46 4 C 1S -0.05930 -0.01135 0.04339 0.02087 -0.01033 47 2S 0.12836 -0.00028 -0.06383 -0.05302 0.02101 48 2PX 0.05170 -0.07397 0.15742 0.00307 -0.18143 49 2PY 0.11664 0.05135 0.01424 -0.04338 0.02161 50 2PZ 0.04298 -0.07487 0.06452 0.03033 0.21496 51 3S 0.45812 0.32628 -0.67479 -0.28387 0.05273 52 3PX -0.02765 -0.09219 0.41247 0.06382 -0.22933 53 3PY 0.37880 0.17678 0.06842 -0.14485 -0.12310 54 3PZ -0.16352 -0.14705 0.34140 0.05612 0.42705 55 4XX -0.01048 0.00210 0.00774 0.00111 -0.00279 56 4YY -0.00080 -0.00373 0.01256 -0.00268 0.00186 57 4ZZ -0.00466 -0.00009 -0.00196 0.00490 -0.00365 58 4XY 0.00533 0.00699 0.00777 -0.00446 -0.00574 59 4XZ -0.00766 0.00191 -0.00133 0.00069 0.00659 60 4YZ 0.00101 0.00516 0.00614 -0.00255 0.00627 61 5 H 1S 0.00000 0.04692 -0.00001 0.05156 -0.00002 62 2S -0.00010 1.08412 -0.00008 0.49488 -0.00015 63 3PX 0.00000 -0.00714 0.00000 -0.00682 0.00000 64 3PY 0.01302 0.00000 0.00978 0.00000 -0.00095 65 3PZ 0.00000 0.00322 0.00000 0.00325 0.00000 66 6 H 1S 0.00000 0.04396 -0.00001 0.06280 -0.00002 67 2S -0.00005 0.61528 -0.00012 1.43621 -0.00067 68 3PX 0.00000 0.00087 0.00000 0.00511 0.00000 69 3PY 0.01335 0.00000 0.01011 0.00000 0.00129 70 3PZ 0.00000 -0.00745 0.00000 -0.00650 0.00000 71 7 O 1S 0.06437 0.00057 0.04312 -0.00346 0.00001 72 2S -0.10913 -0.00413 -0.05135 -0.01089 -0.00242 73 2PX -0.02702 -0.03900 -0.08784 0.01984 0.05521 74 2PY 0.11931 -0.00597 0.04310 0.01075 -0.01409 75 2PZ -0.06241 0.01026 -0.05681 -0.00755 -0.08142 76 3S -0.66664 -0.01793 -0.57667 0.06294 -0.00403 77 3PX -0.07842 -0.01264 -0.08277 0.06186 0.06123 78 3PY 0.19507 0.00140 0.15696 0.02433 0.00396 79 3PZ -0.09333 0.05928 -0.08302 -0.02039 -0.10441 80 4XX 0.03007 -0.00450 0.01573 -0.00904 0.00656 81 4YY 0.00380 -0.00147 0.01219 -0.00717 -0.00162 82 4ZZ 0.02192 -0.00072 0.01964 -0.00519 -0.00875 83 4XY 0.00104 -0.00298 -0.00381 0.00565 -0.00129 84 4XZ 0.01036 -0.00784 0.00506 -0.01007 -0.00474 85 4YZ 0.00223 0.00056 -0.00093 -0.00056 0.00107 86 8 H 1S -0.05010 -0.01437 -0.01796 0.01303 0.00536 87 2S -0.69394 -0.44247 0.60116 0.33261 0.31256 88 3PX 0.00763 0.00076 0.00308 -0.00256 -0.00960 89 3PY 0.00184 -0.00240 0.00536 -0.00012 0.00215 90 3PZ 0.00360 0.00087 0.00119 -0.00212 0.00521 91 9 H 1S 0.05011 -0.01436 0.01796 0.01302 -0.00539 92 2S 0.69401 -0.44237 -0.60115 0.33221 -0.31294 93 3PX -0.00763 0.00076 -0.00308 -0.00255 0.00960 94 3PY 0.00184 0.00240 0.00536 0.00012 0.00215 95 3PZ -0.00360 0.00087 -0.00119 -0.00213 -0.00520 96 10 C 1S -0.01612 0.03683 0.00333 -0.01942 -0.01328 97 2S 0.03379 -0.06009 -0.03016 0.00446 0.02714 98 2PX -0.06606 -0.10187 0.11499 -0.00577 -0.19732 99 2PY 0.00819 0.07279 -0.05193 -0.06478 -0.01019 100 2PZ 0.02417 -0.09722 0.00325 0.09538 0.10390 101 3S 0.17810 -0.68900 0.21299 0.41803 0.12202 102 3PX -0.10583 -0.12178 0.20537 0.04809 -0.28136 103 3PY -0.07202 0.28154 0.08576 -0.09584 0.05836 104 3PZ 0.08940 -0.20306 -0.01449 0.18419 0.26795 105 4XX -0.00216 0.00746 -0.00305 0.00275 -0.00651 106 4YY -0.00542 -0.00306 0.01036 -0.00414 -0.00190 107 4ZZ 0.00580 0.00060 -0.00768 -0.00747 0.00479 108 4XY 0.00119 -0.00219 -0.00205 0.00354 0.00589 109 4XZ -0.00014 0.00220 0.00059 -0.00613 -0.00456 110 4YZ -0.00237 -0.00522 0.00203 0.01320 -0.00520 111 11 C 1S 0.01611 0.03683 -0.00333 -0.01941 0.01330 112 2S -0.03377 -0.06010 0.03016 0.00445 -0.02715 113 2PX 0.06609 -0.10186 -0.11499 -0.00564 0.19733 114 2PY 0.00820 -0.07278 -0.05193 0.06475 -0.01025 115 2PZ -0.02415 -0.09724 -0.00326 0.09530 -0.10397 116 3S -0.17792 -0.68906 -0.21301 0.41789 -0.12244 117 3PX 0.10587 -0.12179 -0.20538 0.04827 0.28134 118 3PY -0.07195 -0.28152 0.08578 0.09588 0.05823 119 3PZ -0.08935 -0.20311 0.01447 0.18399 -0.26809 120 4XX 0.00215 0.00746 0.00305 0.00275 0.00651 121 4YY 0.00542 -0.00306 -0.01036 -0.00414 0.00191 122 4ZZ -0.00580 0.00060 0.00769 -0.00747 -0.00479 123 4XY 0.00119 0.00218 -0.00205 -0.00354 0.00589 124 4XZ 0.00014 0.00221 -0.00059 -0.00613 0.00457 125 4YZ -0.00237 0.00522 0.00203 -0.01320 -0.00519 126 12 C 1S -0.00123 -0.00382 0.01834 -0.03268 0.03097 127 2S -0.00579 0.00190 -0.02256 0.04610 -0.05263 128 2PX -0.08081 -0.04400 0.05630 0.04489 -0.18621 129 2PY 0.07033 -0.03225 -0.17610 0.08123 -0.00588 130 2PZ 0.06602 0.00174 -0.05869 -0.02414 0.14727 131 3S 0.10030 0.08426 -0.37804 0.47143 -0.47164 132 3PX -0.04328 -0.02927 0.02397 0.09447 -0.32780 133 3PY 0.14531 -0.07581 -0.54214 0.28735 -0.06421 134 3PZ 0.19525 0.14961 -0.14951 -0.13719 0.14356 135 4XX 0.00658 -0.00449 -0.00119 -0.00018 0.01750 136 4YY -0.00285 0.00674 0.00404 -0.01223 -0.00484 137 4ZZ -0.00389 -0.00188 0.00155 0.00324 -0.00499 138 4XY -0.00266 -0.00172 0.00763 0.00164 -0.01054 139 4XZ 0.00292 -0.00395 -0.00399 0.00019 -0.00149 140 4YZ 0.00468 -0.00349 -0.00715 0.00085 0.00298 141 13 C 1S -0.02875 -0.01187 0.01816 0.00441 0.04779 142 2S 0.02926 -0.00235 0.00065 0.00227 -0.04311 143 2PX 0.00022 -0.05129 0.01752 -0.00764 0.01805 144 2PY 0.04684 0.03174 -0.06538 -0.01559 0.03497 145 2PZ -0.04298 -0.09378 0.05012 0.03768 0.10377 146 3S 0.50490 0.33077 -0.51650 -0.15869 -0.87327 147 3PX -0.06178 -0.07854 0.01010 -0.01805 0.07030 148 3PY 0.05660 0.11269 -0.00141 -0.11329 0.26038 149 3PZ -0.11508 -0.23988 0.09617 0.13166 0.32786 150 4XX -0.01058 -0.00129 0.00699 0.00215 -0.00889 151 4YY 0.00002 -0.00358 -0.00418 0.00027 0.01011 152 4ZZ 0.00317 -0.00107 0.00133 -0.00229 0.01020 153 4XY 0.00066 0.00006 -0.00075 0.00609 -0.00034 154 4XZ 0.00297 0.00643 0.00056 -0.00296 0.00020 155 4YZ 0.00087 0.00293 -0.00220 0.00236 0.00569 156 14 C 1S 0.02874 -0.01186 -0.01816 0.00437 -0.04779 157 2S -0.02925 -0.00236 -0.00065 0.00230 0.04310 158 2PX -0.00021 -0.05130 -0.01750 -0.00766 -0.01812 159 2PY 0.04684 -0.03172 -0.06537 0.01560 0.03496 160 2PZ 0.04300 -0.09378 -0.05014 0.03758 -0.10373 161 3S -0.50488 0.33067 0.51645 -0.15792 0.87341 162 3PX 0.06179 -0.07855 -0.01005 -0.01809 -0.07044 163 3PY 0.05659 -0.11266 -0.00140 0.11348 0.26033 164 3PZ 0.11512 -0.23987 -0.09623 0.13138 -0.32778 165 4XX 0.01058 -0.00128 -0.00699 0.00216 0.00889 166 4YY -0.00002 -0.00358 0.00418 0.00026 -0.01011 167 4ZZ -0.00317 -0.00107 -0.00133 -0.00230 -0.01019 168 4XY 0.00065 -0.00006 -0.00074 -0.00609 -0.00034 169 4XZ -0.00297 0.00643 -0.00056 -0.00296 -0.00019 170 4YZ 0.00087 -0.00293 -0.00220 -0.00235 0.00569 171 15 C 1S 0.00123 -0.00382 -0.01833 -0.03271 -0.03096 172 2S 0.00579 0.00190 0.02255 0.04614 0.05262 173 2PX 0.08081 -0.04399 -0.05631 0.04502 0.18617 174 2PY 0.07032 0.03225 -0.17609 -0.08126 -0.00582 175 2PZ -0.06600 0.00173 0.05867 -0.02426 -0.14725 176 3S -0.10031 0.08427 0.37794 0.47186 0.47143 177 3PX 0.04327 -0.02926 -0.02402 0.09470 0.32775 178 3PY 0.14527 0.07579 -0.54209 -0.28748 -0.06407 179 3PZ -0.19524 0.14958 0.14945 -0.13731 -0.14346 180 4XX -0.00658 -0.00449 0.00119 -0.00019 -0.01750 181 4YY 0.00284 0.00674 -0.00403 -0.01223 0.00485 182 4ZZ 0.00389 -0.00188 -0.00155 0.00325 0.00498 183 4XY -0.00266 0.00172 0.00763 -0.00165 -0.01054 184 4XZ -0.00292 -0.00395 0.00399 0.00019 0.00149 185 4YZ 0.00468 0.00349 -0.00716 -0.00085 0.00298 186 16 H 1S -0.01105 0.01834 0.02452 -0.03480 -0.03636 187 2S -0.20182 0.12906 0.78781 -0.62232 0.28837 188 3PX -0.00245 -0.00190 0.00571 0.00162 -0.00777 189 3PY 0.00005 0.00125 -0.00028 -0.00273 0.00137 190 3PZ 0.00466 0.00020 -0.00564 -0.00125 0.00364 191 17 H 1S -0.00344 0.00976 0.00108 -0.05548 0.01005 192 2S 0.11227 0.78072 0.19017 -0.53924 0.12695 193 3PX 0.00314 0.00347 -0.00234 -0.00086 0.01005 194 3PY 0.00085 -0.00107 -0.00233 -0.00351 -0.00088 195 3PZ -0.00340 0.00099 0.00287 -0.00226 -0.00450 196 18 H 1S 0.00343 0.00976 -0.00107 -0.05548 -0.01001 197 2S -0.11248 0.78068 -0.19011 -0.53938 -0.12647 198 3PX -0.00314 0.00347 0.00233 -0.00086 -0.01005 199 3PY 0.00085 0.00107 -0.00233 0.00351 -0.00088 200 3PZ 0.00340 0.00099 -0.00287 -0.00225 0.00451 201 19 H 1S 0.01104 0.01834 -0.02451 -0.03478 0.03639 202 2S 0.20173 0.12905 -0.78768 -0.62268 -0.28805 203 3PX 0.00245 -0.00190 -0.00571 0.00162 0.00776 204 3PY 0.00005 -0.00125 -0.00028 0.00274 0.00137 205 3PZ -0.00466 0.00020 0.00564 -0.00125 -0.00363 206 20 H 1S 0.04180 -0.00836 -0.02111 0.00222 0.03757 207 2S 0.27479 -0.13082 -0.20294 -0.01089 -0.04865 208 3PX -0.00173 0.00008 0.00126 -0.00004 -0.00203 209 3PY 0.00125 -0.00078 -0.00260 0.00167 0.00282 210 3PZ -0.00060 -0.00282 0.00017 0.00061 -0.00336 211 21 H 1S -0.02067 -0.01341 0.00037 -0.00339 -0.02830 212 2S 0.27962 -0.41639 -0.29976 0.20055 -0.61798 213 3PX 0.00382 -0.00486 -0.00101 0.00283 -0.00165 214 3PY -0.00147 0.00129 0.00081 0.00030 0.00228 215 3PZ -0.00069 0.00032 0.00097 0.00063 0.00167 216 22 H 1S -0.04180 -0.00837 0.02111 0.00220 -0.03760 217 2S -0.27482 -0.13086 0.20308 -0.01083 0.04832 218 3PX 0.00173 0.00008 -0.00126 -0.00004 0.00204 219 3PY 0.00125 0.00078 -0.00260 -0.00166 0.00282 220 3PZ 0.00060 -0.00282 -0.00018 0.00062 0.00336 221 23 H 1S 0.02067 -0.01341 -0.00037 -0.00337 0.02832 222 2S -0.27959 -0.41644 0.29970 0.20111 0.61809 223 3PX -0.00382 -0.00486 0.00101 0.00283 0.00164 224 3PY -0.00147 -0.00129 0.00081 -0.00030 0.00228 225 3PZ 0.00069 0.00032 -0.00097 0.00063 -0.00167 51 52 53 54 55 V V V V V Eigenvalues -- 0.14519 0.16555 0.17082 0.17670 0.18569 1 1 C 1S 0.01078 -0.02024 -0.02796 -0.03907 0.02141 2 2S -0.00714 0.04656 0.04859 0.05227 -0.04603 3 2PX -0.10174 0.11961 -0.07306 0.03842 -0.02366 4 2PY -0.01018 -0.04944 0.00630 -0.08183 0.07664 5 2PZ -0.11569 0.10332 -0.05237 -0.02803 0.01333 6 3S -0.11474 0.12399 0.29385 0.75303 -0.31357 7 3PX -0.28387 0.22688 -0.23452 0.09911 -0.03972 8 3PY 0.07403 -0.01330 -0.17385 -0.39575 0.13332 9 3PZ -0.29588 0.20100 -0.22486 -0.09622 0.01636 10 4XX 0.00468 -0.00489 -0.00195 -0.00778 0.00114 11 4YY -0.00792 0.00188 -0.01068 0.00762 0.00206 12 4ZZ -0.00127 0.00040 -0.00005 -0.00141 -0.00005 13 4XY -0.00665 0.01712 0.00360 -0.00009 -0.00062 14 4XZ 0.00500 -0.00615 -0.00019 -0.01370 0.00134 15 4YZ -0.01940 0.01382 0.00400 -0.00422 -0.00832 16 2 O 1S -0.03820 0.00201 -0.01799 0.06845 0.00845 17 2S 0.05887 -0.01183 0.01234 -0.09204 -0.02108 18 2PX -0.10315 0.11015 0.05655 -0.00601 -0.09259 19 2PY 0.07777 0.04597 0.04461 -0.22242 -0.06421 20 2PZ -0.03835 0.13190 0.02824 0.00490 0.00121 21 3S 0.48047 0.01454 0.27552 -0.90504 -0.09123 22 3PX -0.20918 0.16865 0.05109 0.01842 -0.20052 23 3PY 0.17559 0.11379 0.09271 -0.41916 -0.13643 24 3PZ -0.06106 0.22342 0.05930 0.01727 0.02799 25 4XX -0.00774 0.00419 -0.01253 0.02466 0.00132 26 4YY -0.00933 -0.00413 -0.00598 0.01704 0.00134 27 4ZZ -0.01294 -0.00217 -0.01219 0.02946 -0.00369 28 4XY 0.00005 -0.00275 -0.00102 0.01149 0.00682 29 4XZ 0.00485 0.00645 -0.00322 -0.00694 -0.00832 30 4YZ -0.00396 -0.00462 -0.00302 0.00515 -0.00600 31 3 C 1S 0.00401 0.04545 0.00001 -0.10090 -0.01717 32 2S 0.00264 -0.08285 -0.00001 0.16777 0.02084 33 2PX 0.12905 0.25448 0.00001 -0.20177 0.14585 34 2PY 0.00002 -0.00001 0.13981 0.00002 0.00002 35 2PZ -0.01631 -0.08906 0.00002 -0.18007 -0.36858 36 3S -0.00989 -0.50226 -0.00006 1.10781 0.17754 37 3PX 0.33886 0.71287 0.00003 -0.61418 0.40939 38 3PY 0.00002 -0.00002 0.30014 0.00005 0.00005 39 3PZ -0.06631 -0.20393 0.00006 -0.55122 -1.03268 40 4XX -0.00326 -0.00952 0.00000 -0.00513 -0.00363 41 4YY -0.00295 0.01782 0.00000 -0.01385 -0.01210 42 4ZZ 0.00161 -0.00527 0.00000 0.00354 0.01832 43 4XY 0.00000 0.00000 0.00785 0.00000 0.00000 44 4XZ 0.00577 0.00736 0.00000 -0.02336 -0.00665 45 4YZ 0.00000 0.00000 0.00872 0.00000 0.00000 46 4 C 1S 0.01079 -0.02025 0.02796 -0.03906 0.02142 47 2S -0.00716 0.04656 -0.04859 0.05226 -0.04604 48 2PX -0.10165 0.11960 0.07305 0.03843 -0.02364 49 2PY 0.01018 0.04943 0.00630 0.08185 -0.07664 50 2PZ -0.11578 0.10333 0.05237 -0.02800 0.01332 51 3S -0.11491 0.12404 -0.29390 0.75291 -0.31356 52 3PX -0.28371 0.22687 0.23450 0.09921 -0.03972 53 3PY -0.07394 0.01325 -0.17390 0.39574 -0.13334 54 3PZ -0.29602 0.20103 0.22485 -0.09614 0.01634 55 4XX 0.00468 -0.00489 0.00196 -0.00778 0.00114 56 4YY -0.00792 0.00188 0.01068 0.00762 0.00206 57 4ZZ -0.00126 0.00040 0.00005 -0.00141 -0.00005 58 4XY 0.00666 -0.01712 0.00360 0.00010 0.00062 59 4XZ 0.00500 -0.00615 0.00019 -0.01369 0.00134 60 4YZ 0.01940 -0.01382 0.00400 0.00422 0.00832 61 5 H 1S 0.01206 -0.01727 0.00000 0.01910 0.08340 62 2S 0.20227 0.70813 -0.00002 -0.09506 1.34439 63 3PX 0.00467 0.00538 0.00000 -0.01284 -0.00014 64 3PY 0.00000 0.00000 0.00402 0.00000 0.00000 65 3PZ 0.00092 0.00340 0.00000 -0.00377 0.00604 66 6 H 1S -0.00365 -0.05513 0.00000 0.01275 -0.01443 67 2S -0.40947 -0.72571 0.00003 -0.13259 -1.06029 68 3PX -0.00045 -0.00176 0.00000 -0.00659 -0.00575 69 3PY 0.00000 0.00000 0.00617 0.00000 0.00000 70 3PZ 0.00354 0.00271 0.00000 -0.01221 -0.00912 71 7 O 1S -0.03820 0.00201 0.01799 0.06846 0.00845 72 2S 0.05887 -0.01183 -0.01233 -0.09204 -0.02109 73 2PX -0.10318 0.11016 -0.05655 -0.00601 -0.09260 74 2PY -0.07776 -0.04598 0.04459 0.22243 0.06422 75 2PZ -0.03833 0.13190 -0.02824 0.00491 0.00122 76 3S 0.48041 0.01456 -0.27542 -0.90510 -0.09125 77 3PX -0.20922 0.16866 -0.05108 0.01842 -0.20053 78 3PY -0.17557 -0.11381 0.09266 0.41917 0.13644 79 3PZ -0.06104 0.22341 -0.05929 0.01729 0.02800 80 4XX -0.00774 0.00419 0.01253 0.02467 0.00132 81 4YY -0.00933 -0.00414 0.00598 0.01704 0.00133 82 4ZZ -0.01293 -0.00217 0.01219 0.02946 -0.00368 83 4XY -0.00005 0.00275 -0.00102 -0.01149 -0.00682 84 4XZ 0.00485 0.00645 0.00322 -0.00694 -0.00832 85 4YZ 0.00396 0.00462 -0.00302 -0.00515 0.00600 86 8 H 1S -0.04702 0.05048 0.00295 -0.05509 -0.01579 87 2S -0.36208 0.19800 0.46629 -0.73465 0.29837 88 3PX -0.00575 0.00230 -0.00041 0.00362 -0.00228 89 3PY -0.00839 0.00371 0.00299 0.00310 -0.00032 90 3PZ 0.00002 -0.00023 -0.00011 0.00289 -0.00084 91 9 H 1S -0.04701 0.05048 -0.00295 -0.05510 -0.01579 92 2S -0.36206 0.19799 -0.46626 -0.73479 0.29838 93 3PX -0.00575 0.00230 0.00041 0.00362 -0.00228 94 3PY 0.00839 -0.00371 0.00299 -0.00309 0.00032 95 3PZ 0.00002 -0.00023 0.00011 0.00289 -0.00084 96 10 C 1S 0.01318 0.01693 0.05197 0.00895 -0.02688 97 2S -0.01236 -0.02779 -0.07424 -0.05172 0.02359 98 2PX 0.01438 0.01595 -0.03782 0.01922 -0.03802 99 2PY 0.02619 0.03875 0.05992 0.00267 -0.05668 100 2PZ 0.01347 -0.00021 -0.08854 0.05648 0.04299 101 3S -0.23200 -0.28695 -0.99301 -0.05859 0.42438 102 3PX -0.00400 0.03128 -0.16499 0.07134 -0.01649 103 3PY 0.15204 0.18970 0.01805 0.02920 -0.11821 104 3PZ 0.01298 -0.00834 -0.37823 0.12362 0.05463 105 4XX -0.00028 0.00237 0.00247 0.00485 0.00123 106 4YY -0.00105 -0.00189 0.00038 -0.00708 -0.00015 107 4ZZ 0.00429 -0.00117 0.00370 -0.00555 -0.01193 108 4XY -0.00203 0.00899 0.00076 0.00316 -0.00335 109 4XZ 0.00617 0.00171 0.00172 -0.00184 -0.00670 110 4YZ 0.00450 0.00674 0.00087 0.00427 0.01132 111 11 C 1S 0.01317 0.01694 -0.05197 0.00894 -0.02687 112 2S -0.01235 -0.02779 0.07424 -0.05171 0.02358 113 2PX 0.01430 0.01596 0.03783 0.01923 -0.03803 114 2PY -0.02619 -0.03875 0.05990 -0.00266 0.05667 115 2PZ 0.01350 -0.00021 0.08853 0.05649 0.04299 116 3S -0.23197 -0.28697 0.99298 -0.05848 0.42440 117 3PX -0.00413 0.03127 0.16498 0.07138 -0.01655 118 3PY -0.15206 -0.18970 0.01800 -0.02918 0.11817 119 3PZ 0.01306 -0.00838 0.37820 0.12370 0.05460 120 4XX -0.00028 0.00237 -0.00247 0.00485 0.00123 121 4YY -0.00105 -0.00189 -0.00038 -0.00708 -0.00014 122 4ZZ 0.00429 -0.00117 -0.00370 -0.00555 -0.01193 123 4XY 0.00203 -0.00899 0.00076 -0.00316 0.00335 124 4XZ 0.00617 0.00171 -0.00172 -0.00184 -0.00670 125 4YZ -0.00450 -0.00674 0.00087 -0.00427 -0.01131 126 12 C 1S -0.04507 -0.05907 -0.02872 -0.01740 0.03710 127 2S 0.07043 0.07038 0.02249 0.00639 -0.04031 128 2PX 0.03308 -0.07651 0.02985 -0.03488 0.09667 129 2PY 0.03655 0.07656 0.14513 0.00850 0.02622 130 2PZ -0.03496 -0.00073 -0.06722 -0.00645 0.03830 131 3S 0.65430 1.03239 0.65446 0.37075 -0.67218 132 3PX 0.13820 -0.22529 -0.02284 -0.08145 0.33602 133 3PY 0.22276 0.29119 0.38830 -0.04414 0.18347 134 3PZ -0.09591 -0.05365 -0.30877 0.04685 0.11564 135 4XX -0.00060 -0.00287 -0.00117 0.00561 0.00479 136 4YY 0.00145 -0.00572 -0.01027 -0.00434 -0.00742 137 4ZZ -0.00884 -0.00399 0.00301 -0.00623 0.00989 138 4XY 0.00606 -0.00347 -0.00685 0.00427 0.00386 139 4XZ -0.00176 -0.00357 0.00391 -0.00426 0.00195 140 4YZ -0.00442 0.00157 -0.00778 0.00225 0.00131 141 13 C 1S 0.01646 0.03973 0.06447 0.03495 -0.03896 142 2S -0.03005 -0.02935 -0.07540 -0.03437 0.03827 143 2PX -0.15915 0.05526 0.01540 0.05332 0.03771 144 2PY 0.00093 -0.07138 0.10170 -0.04318 0.04670 145 2PZ 0.16008 -0.07787 0.01898 0.05307 0.03157 146 3S -0.19992 -0.76202 -1.05698 -0.65151 0.70211 147 3PX -0.37852 0.04237 0.01006 -0.00175 0.24682 148 3PY -0.12590 -0.31175 0.25526 -0.20534 0.22109 149 3PZ 0.40875 -0.23404 0.11737 0.12194 0.22476 150 4XX 0.00115 0.00255 0.00022 -0.00415 -0.00222 151 4YY -0.00545 0.00205 0.01857 -0.00072 0.00072 152 4ZZ 0.00682 0.00634 -0.00641 0.01442 -0.00762 153 4XY 0.00940 0.00561 0.00240 0.00063 -0.00479 154 4XZ 0.00419 0.00477 -0.00395 0.00482 -0.01087 155 4YZ -0.00548 0.01143 0.00153 -0.00290 -0.00409 156 14 C 1S 0.01648 0.03973 -0.06447 0.03496 -0.03897 157 2S -0.03007 -0.02935 0.07540 -0.03438 0.03828 158 2PX -0.15914 0.05528 -0.01538 0.05334 0.03770 159 2PY -0.00095 0.07138 0.10170 0.04319 -0.04670 160 2PZ 0.16011 -0.07788 -0.01899 0.05307 0.03157 161 3S -0.20025 -0.76207 1.05698 -0.65169 0.70225 162 3PX -0.37848 0.04242 -0.01002 -0.00167 0.24677 163 3PY 0.12579 0.31176 0.25528 0.20534 -0.22113 164 3PZ 0.40887 -0.23405 -0.11738 0.12194 0.22473 165 4XX 0.00115 0.00255 -0.00022 -0.00415 -0.00222 166 4YY -0.00545 0.00205 -0.01857 -0.00072 0.00072 167 4ZZ 0.00683 0.00634 0.00641 0.01442 -0.00762 168 4XY -0.00940 -0.00561 0.00240 -0.00063 0.00480 169 4XZ 0.00419 0.00477 0.00395 0.00482 -0.01087 170 4YZ 0.00548 -0.01143 0.00152 0.00290 0.00409 171 15 C 1S -0.04506 -0.05907 0.02872 -0.01740 0.03711 172 2S 0.07041 0.07038 -0.02249 0.00640 -0.04032 173 2PX 0.03300 -0.07650 -0.02984 -0.03487 0.09666 174 2PY -0.03656 -0.07655 0.14512 -0.00847 -0.02623 175 2PZ -0.03490 -0.00075 0.06723 -0.00646 0.03832 176 3S 0.65414 1.03241 -0.65445 0.37071 -0.67224 177 3PX 0.13804 -0.22529 0.02285 -0.08146 0.33599 178 3PY -0.22278 -0.29114 0.38825 0.04417 -0.18343 179 3PZ -0.09587 -0.05369 0.30880 0.04686 0.11565 180 4XX -0.00059 -0.00287 0.00116 0.00561 0.00479 181 4YY 0.00145 -0.00572 0.01027 -0.00434 -0.00742 182 4ZZ -0.00885 -0.00399 -0.00302 -0.00623 0.00989 183 4XY -0.00605 0.00347 -0.00685 -0.00427 -0.00386 184 4XZ -0.00176 -0.00357 -0.00391 -0.00426 0.00195 185 4YZ 0.00442 -0.00157 -0.00778 -0.00225 -0.00131 186 16 H 1S 0.00302 -0.03303 -0.05394 -0.01156 -0.01856 187 2S -0.52897 -0.74610 -0.86183 -0.09537 0.02213 188 3PX 0.00056 -0.00248 -0.00237 0.00202 0.00410 189 3PY 0.00018 -0.00178 -0.00330 -0.00221 -0.00043 190 3PZ -0.00093 0.00097 -0.00691 0.00152 -0.00069 191 17 H 1S 0.01361 -0.01215 -0.02199 -0.01664 -0.06767 192 2S 0.14636 0.20843 -0.86601 -0.11685 -0.41425 193 3PX 0.00150 0.00234 -0.00113 0.00024 0.00005 194 3PY -0.00280 -0.00547 -0.00207 -0.00282 -0.00070 195 3PZ 0.00150 0.00051 -0.00085 -0.00039 -0.00538 196 18 H 1S 0.01362 -0.01215 0.02200 -0.01664 -0.06768 197 2S 0.14639 0.20840 0.86607 -0.11669 -0.41431 198 3PX 0.00151 0.00234 0.00113 0.00024 0.00005 199 3PY 0.00280 0.00547 -0.00208 0.00282 0.00070 200 3PZ 0.00150 0.00051 0.00085 -0.00039 -0.00538 201 19 H 1S 0.00300 -0.03303 0.05394 -0.01156 -0.01855 202 2S -0.52893 -0.74608 0.86180 -0.09529 0.02223 203 3PX 0.00055 -0.00248 0.00237 0.00202 0.00410 204 3PY -0.00018 0.00178 -0.00330 0.00221 0.00043 205 3PZ -0.00093 0.00097 0.00691 0.00152 -0.00069 206 20 H 1S -0.03799 -0.00472 -0.00875 -0.02965 0.02848 207 2S -0.62423 0.52353 -0.27982 0.23700 -0.11572 208 3PX 0.00088 -0.00224 0.00085 -0.00048 0.00179 209 3PY 0.00302 0.00097 0.00535 0.00065 -0.00138 210 3PZ 0.00033 0.00121 0.00010 0.00332 0.00084 211 21 H 1S 0.03816 -0.01028 0.01523 0.05319 0.00038 212 2S 0.74775 0.04895 -0.33413 0.54983 -0.13813 213 3PX -0.00262 -0.00090 -0.00275 -0.00486 0.00607 214 3PY 0.00115 0.00438 0.00585 0.00209 -0.00328 215 3PZ -0.00281 -0.00199 -0.00111 -0.00382 0.00372 216 22 H 1S -0.03797 -0.00473 0.00875 -0.02966 0.02849 217 2S -0.62424 0.52347 0.27986 0.23686 -0.11561 218 3PX 0.00088 -0.00224 -0.00085 -0.00048 0.00179 219 3PY -0.00302 -0.00097 0.00535 -0.00065 0.00138 220 3PZ 0.00033 0.00121 -0.00010 0.00332 0.00084 221 23 H 1S 0.03815 -0.01028 -0.01524 0.05319 0.00038 222 2S 0.74754 0.04898 0.33408 0.54977 -0.13807 223 3PX -0.00262 -0.00090 0.00275 -0.00486 0.00607 224 3PY -0.00115 -0.00438 0.00585 -0.00209 0.00328 225 3PZ -0.00281 -0.00199 0.00111 -0.00382 0.00372 56 57 58 59 60 V V V V V Eigenvalues -- 0.19373 0.20107 0.20464 0.24239 0.24287 1 1 C 1S -0.03726 0.03611 0.05742 0.04428 -0.01025 2 2S 0.03456 -0.07055 -0.09223 -0.09219 0.02055 3 2PX 0.05349 0.01218 -0.04320 -0.05075 0.03698 4 2PY 0.03070 0.01710 0.16481 -0.00951 -0.02339 5 2PZ -0.14429 0.08019 0.03750 0.12743 0.03924 6 3S 0.78514 -0.33116 -0.92266 -0.66940 0.10000 7 3PX -0.08178 0.12222 -0.05428 0.07542 -0.02691 8 3PY 0.18145 0.34468 0.40807 -0.08140 -0.01589 9 3PZ -0.34249 0.23681 0.06037 0.44713 0.03281 10 4XX 0.00099 0.00425 0.00243 0.00545 -0.00344 11 4YY -0.01138 0.01100 0.00324 0.00935 0.00162 12 4ZZ -0.00141 -0.00034 0.00413 -0.00279 0.00012 13 4XY -0.00161 0.00025 -0.01073 0.00058 0.00591 14 4XZ -0.00335 0.00097 0.00467 0.00789 -0.00061 15 4YZ 0.00453 -0.00405 -0.00073 -0.00317 0.00373 16 2 O 1S 0.00002 0.00067 0.00746 0.00070 0.00935 17 2S 0.00336 0.00904 -0.00030 0.01556 -0.02826 18 2PX -0.02404 -0.02861 -0.15020 -0.02328 0.05745 19 2PY -0.03301 0.00546 -0.14610 0.03067 -0.00857 20 2PZ 0.02479 -0.03231 -0.11261 -0.04880 -0.01747 21 3S -0.00963 -0.05812 -0.13685 -0.08705 -0.06185 22 3PX -0.05388 -0.05101 -0.28338 0.02274 0.07258 23 3PY -0.03990 -0.04326 -0.28257 0.00519 -0.01797 24 3PZ 0.02906 -0.06456 -0.22802 -0.05496 -0.02651 25 4XX -0.00241 0.00370 0.00223 0.00224 0.00242 26 4YY -0.00273 0.00134 0.00789 0.00827 -0.00363 27 4ZZ 0.00814 0.00123 0.00417 -0.00065 -0.00016 28 4XY -0.00525 0.00068 -0.00018 0.00496 -0.00129 29 4XZ 0.00308 -0.00125 -0.00589 -0.00450 0.00215 30 4YZ -0.00420 0.00002 0.00565 0.00367 0.00033 31 3 C 1S 0.00000 0.00000 -0.09165 -0.00002 -0.01516 32 2S -0.00001 0.00000 0.16606 0.00003 0.02338 33 2PX 0.00002 0.00000 -0.09054 -0.00005 -0.03454 34 2PY 0.01863 -0.01881 0.00000 -0.03708 0.00004 35 2PZ 0.00000 -0.00001 -0.04512 0.00014 0.09966 36 3S -0.00002 0.00003 1.22733 0.00028 0.20074 37 3PX 0.00004 0.00000 -0.35998 -0.00025 -0.16376 38 3PY -0.10614 -0.14099 0.00002 -0.02000 0.00001 39 3PZ -0.00001 -0.00004 -0.18358 0.00034 0.23257 40 4XX 0.00000 0.00000 0.01295 0.00000 -0.00234 41 4YY 0.00000 0.00000 -0.02306 0.00000 0.00293 42 4ZZ 0.00000 0.00000 0.00453 -0.00001 -0.00862 43 4XY 0.00107 0.00066 0.00000 0.00004 0.00000 44 4XZ 0.00000 0.00000 -0.01064 0.00000 0.00169 45 4YZ -0.00512 0.00183 0.00000 0.00347 0.00000 46 4 C 1S 0.03727 -0.03610 0.05742 -0.04431 -0.01013 47 2S -0.03458 0.07055 -0.09222 0.09225 0.02028 48 2PX -0.05351 -0.01218 -0.04320 0.05087 0.03684 49 2PY 0.03067 0.01709 -0.16482 -0.00943 0.02341 50 2PZ 0.14431 -0.08019 0.03748 -0.12733 0.03960 51 3S -0.78531 0.33111 -0.92258 0.66973 0.09811 52 3PX 0.08173 -0.12220 -0.05430 -0.07548 -0.02671 53 3PY 0.18134 0.34468 -0.40814 -0.08128 0.01612 54 3PZ 0.34254 -0.23678 0.06036 -0.44708 0.03409 55 4XX -0.00099 -0.00425 0.00243 -0.00546 -0.00343 56 4YY 0.01138 -0.01100 0.00324 -0.00934 0.00165 57 4ZZ 0.00141 0.00033 0.00413 0.00279 0.00011 58 4XY -0.00161 0.00025 0.01073 0.00056 -0.00591 59 4XZ 0.00336 -0.00097 0.00467 -0.00789 -0.00058 60 4YZ 0.00453 -0.00405 0.00073 -0.00318 -0.00372 61 5 H 1S 0.00000 0.00000 0.00860 -0.00006 -0.03994 62 2S 0.00004 0.00003 -0.49052 -0.00064 -0.44106 63 3PX 0.00000 0.00000 -0.00712 0.00000 0.00006 64 3PY -0.00241 -0.00133 0.00000 -0.00039 0.00000 65 3PZ 0.00000 0.00000 -0.00364 -0.00001 -0.00513 66 6 H 1S 0.00000 0.00000 0.05011 -0.00001 -0.00403 67 2S -0.00004 -0.00003 -0.27174 0.00027 0.17712 68 3PX 0.00000 0.00000 -0.00291 0.00000 -0.00026 69 3PY 0.00183 -0.00053 0.00000 -0.00225 0.00000 70 3PZ 0.00000 0.00000 -0.00397 0.00000 0.00289 71 7 O 1S -0.00002 -0.00067 0.00746 -0.00067 0.00935 72 2S -0.00335 -0.00904 -0.00030 -0.01564 -0.02822 73 2PX 0.02403 0.02859 -0.15020 0.02345 0.05739 74 2PY -0.03303 0.00547 0.14612 0.03069 0.00848 75 2PZ -0.02481 0.03231 -0.11259 0.04875 -0.01761 76 3S 0.00974 0.05810 -0.13687 0.08686 -0.06209 77 3PX 0.05385 0.05099 -0.28337 -0.02253 0.07265 78 3PY -0.03993 -0.04324 0.28261 0.00524 0.01795 79 3PZ -0.02909 0.06455 -0.22800 0.05489 -0.02666 80 4XX 0.00241 -0.00370 0.00223 -0.00223 0.00242 81 4YY 0.00273 -0.00134 0.00789 -0.00828 -0.00361 82 4ZZ -0.00815 -0.00123 0.00417 0.00065 -0.00016 83 4XY -0.00525 0.00068 0.00018 0.00496 0.00128 84 4XZ -0.00308 0.00125 -0.00589 0.00451 0.00214 85 4YZ -0.00420 0.00002 -0.00565 0.00367 -0.00034 86 8 H 1S 0.02480 -0.01978 0.00469 -0.03823 0.00258 87 2S 0.57771 -0.65002 0.85530 -0.70227 -0.02596 88 3PX -0.00039 0.00148 -0.00102 0.00232 0.00016 89 3PY 0.00585 -0.00318 0.00022 -0.00552 -0.00006 90 3PZ 0.00387 0.00128 -0.00561 -0.00095 -0.00077 91 9 H 1S -0.02480 0.01979 0.00469 0.03824 0.00247 92 2S -0.57753 0.65008 0.85530 0.70210 -0.02795 93 3PX 0.00039 -0.00148 -0.00102 -0.00232 0.00016 94 3PY 0.00585 -0.00318 -0.00022 -0.00552 0.00008 95 3PZ -0.00387 -0.00128 -0.00561 0.00095 -0.00077 96 10 C 1S 0.03286 0.07128 0.01913 0.02505 0.01730 97 2S -0.07368 -0.13606 -0.00721 -0.02962 -0.03112 98 2PX -0.01837 -0.06237 -0.03688 0.00012 -0.03456 99 2PY 0.04190 0.01984 0.04044 -0.07817 0.11750 100 2PZ -0.06481 -0.04043 -0.05622 -0.07148 -0.10150 101 3S -0.34513 -0.57113 -0.42772 -0.56106 -0.52779 102 3PX -0.17791 -0.46316 -0.04767 -0.12599 -0.32038 103 3PY 0.24469 0.34295 0.19843 -0.32040 0.40885 104 3PZ -0.38214 -0.57177 -0.07614 -0.29675 -0.42941 105 4XX -0.00309 0.00031 0.00063 -0.00195 -0.00036 106 4YY 0.00170 0.01752 0.00070 0.01336 0.00967 107 4ZZ 0.00396 0.00395 0.00554 -0.00798 -0.01101 108 4XY 0.00094 0.00402 0.00304 0.00092 -0.00432 109 4XZ -0.00072 0.00302 0.00266 -0.00601 -0.01024 110 4YZ 0.00178 0.00482 -0.00508 0.00545 0.00689 111 11 C 1S -0.03286 -0.07128 0.01914 -0.02500 0.01737 112 2S 0.07369 0.13606 -0.00722 0.02953 -0.03121 113 2PX 0.01836 0.06236 -0.03690 -0.00022 -0.03458 114 2PY 0.04189 0.01983 -0.04043 -0.07851 -0.11727 115 2PZ 0.06480 0.04043 -0.05622 0.07117 -0.10173 116 3S 0.34517 0.57114 -0.42778 0.55954 -0.52943 117 3PX 0.17789 0.46317 -0.04772 0.12504 -0.32080 118 3PY 0.24466 0.34287 -0.19846 -0.32160 -0.40789 119 3PZ 0.38212 0.57180 -0.07616 0.29548 -0.43038 120 4XX 0.00309 -0.00031 0.00063 0.00195 -0.00036 121 4YY -0.00170 -0.01753 0.00070 -0.01334 0.00971 122 4ZZ -0.00396 -0.00395 0.00554 0.00795 -0.01103 123 4XY 0.00094 0.00402 -0.00304 0.00093 0.00431 124 4XZ 0.00072 -0.00302 0.00266 0.00598 -0.01025 125 4YZ 0.00178 0.00482 0.00508 0.00543 -0.00691 126 12 C 1S 0.03069 0.05099 -0.04992 -0.02360 0.03230 127 2S -0.05329 -0.10611 0.06848 0.03263 -0.03793 128 2PX -0.02315 -0.02580 -0.06450 -0.00807 0.16012 129 2PY 0.02827 -0.10930 0.03716 -0.04627 0.20678 130 2PZ 0.04568 -0.02299 -0.03780 -0.06142 0.09687 131 3S -0.25432 -0.43488 0.82729 0.53885 -0.59095 132 3PX 0.10193 -0.31683 -0.06489 0.01595 0.68984 133 3PY -0.13005 -0.81962 0.14361 -0.18487 1.01757 134 3PZ -0.02079 0.06211 -0.09016 -0.25582 0.46968 135 4XX 0.00777 0.00184 -0.00986 0.00050 0.00473 136 4YY -0.00309 0.00048 -0.00054 0.01416 0.00137 137 4ZZ 0.00275 0.00881 -0.00032 -0.01473 -0.00249 138 4XY 0.00476 -0.00576 -0.00619 0.00700 0.00458 139 4XZ 0.00288 0.00986 0.00118 -0.00509 -0.00086 140 4YZ -0.00389 -0.00715 -0.00571 -0.00771 0.00194 141 13 C 1S -0.08781 0.01792 0.00812 0.02772 -0.04326 142 2S 0.08806 0.03343 -0.01179 -0.01732 0.02783 143 2PX -0.14635 0.10266 -0.07342 -0.16325 0.09151 144 2PY 0.04358 0.05500 -0.00352 -0.08962 0.03952 145 2PZ 0.04781 -0.06545 -0.08728 0.20221 0.05177 146 3S 1.46829 -0.82401 -0.08277 -0.54987 0.97649 147 3PX -0.49798 0.15140 -0.16885 -0.79575 0.66998 148 3PY -0.03817 0.55875 -0.09021 -0.22874 0.22465 149 3PZ 0.22128 -0.44582 -0.29678 0.70632 0.52744 150 4XX -0.01071 -0.00171 0.00937 0.00636 -0.01371 151 4YY -0.00911 0.00329 -0.00170 -0.00343 0.00149 152 4ZZ -0.00821 -0.00198 -0.00779 0.00726 0.00469 153 4XY -0.00254 0.00149 0.01031 -0.00551 -0.00871 154 4XZ -0.00285 -0.00319 0.00439 0.00476 -0.02074 155 4YZ 0.00210 -0.00392 0.01386 0.00332 -0.00890 156 14 C 1S 0.08779 -0.01792 0.00812 -0.02785 -0.04319 157 2S -0.08805 -0.03344 -0.01178 0.01740 0.02779 158 2PX 0.14634 -0.10266 -0.07341 0.16351 0.09104 159 2PY 0.04356 0.05500 0.00352 -0.08974 -0.03924 160 2PZ -0.04782 0.06545 -0.08728 -0.20206 0.05235 161 3S -1.46808 0.82400 -0.08276 0.55270 0.97502 162 3PX 0.49802 -0.15137 -0.16883 0.79767 0.66768 163 3PY -0.03826 0.55875 0.09017 -0.22941 -0.22394 164 3PZ -0.22129 0.44586 -0.29680 -0.70478 0.52948 165 4XX 0.01071 0.00171 0.00937 -0.00640 -0.01369 166 4YY 0.00912 -0.00329 -0.00170 0.00344 0.00148 167 4ZZ 0.00820 0.00197 -0.00779 -0.00725 0.00471 168 4XY -0.00253 0.00149 -0.01031 -0.00549 0.00873 169 4XZ 0.00285 0.00319 0.00438 -0.00482 -0.02072 170 4YZ 0.00210 -0.00392 -0.01386 0.00334 0.00889 171 15 C 1S -0.03068 -0.05099 -0.04992 0.02370 0.03223 172 2S 0.05328 0.10612 0.06847 -0.03274 -0.03783 173 2PX 0.02317 0.02579 -0.06450 0.00854 0.16007 174 2PY 0.02827 -0.10930 -0.03715 -0.04686 -0.20667 175 2PZ -0.04567 0.02297 -0.03779 0.06169 0.09668 176 3S 0.25416 0.43495 0.82718 -0.54061 -0.58933 177 3PX -0.10189 0.31679 -0.06492 -0.01394 0.68984 178 3PY -0.13009 -0.81967 -0.14354 -0.18782 -1.01713 179 3PZ 0.02079 -0.06220 -0.09017 0.25717 0.46885 180 4XX -0.00777 -0.00184 -0.00986 -0.00048 0.00473 181 4YY 0.00309 -0.00048 -0.00055 -0.01416 0.00141 182 4ZZ -0.00274 -0.00881 -0.00032 0.01472 -0.00254 183 4XY 0.00476 -0.00576 0.00619 0.00698 -0.00460 184 4XZ -0.00288 -0.00987 0.00118 0.00509 -0.00088 185 4YZ -0.00389 -0.00714 0.00571 -0.00771 -0.00192 186 16 H 1S 0.01631 0.02895 -0.01569 0.06283 -0.01011 187 2S 0.21903 1.09553 -0.50573 0.08592 -0.93359 188 3PX 0.00391 -0.00420 -0.00390 -0.00079 0.00570 189 3PY 0.00058 0.00243 -0.00197 0.00294 -0.00030 190 3PZ -0.00113 -0.00312 -0.00298 -0.00341 0.00386 191 17 H 1S -0.02021 -0.03189 0.02682 0.02609 -0.02346 192 2S -0.71805 -1.10048 0.43963 -0.26940 0.87117 193 3PX -0.00061 -0.00026 -0.00039 0.00028 -0.00011 194 3PY -0.00097 -0.00312 0.00004 -0.00453 0.00360 195 3PZ -0.00123 -0.00238 0.00399 0.00435 -0.00261 196 18 H 1S 0.02021 0.03189 0.02682 -0.02616 -0.02339 197 2S 0.71807 1.10048 0.43956 0.27191 0.87027 198 3PX 0.00061 0.00026 -0.00039 -0.00028 -0.00011 199 3PY -0.00097 -0.00312 -0.00004 -0.00454 -0.00358 200 3PZ 0.00123 0.00238 0.00399 -0.00436 -0.00259 201 19 H 1S -0.01631 -0.02895 -0.01570 -0.06286 -0.00992 202 2S -0.21902 -1.09562 -0.50565 -0.08858 -0.93337 203 3PX -0.00391 0.00420 -0.00390 0.00081 0.00570 204 3PY 0.00058 0.00243 0.00197 0.00294 0.00029 205 3PZ 0.00113 0.00312 -0.00298 0.00342 0.00385 206 20 H 1S 0.02636 0.00820 0.01030 0.02201 0.04060 207 2S 1.18182 -0.39150 -0.00909 0.77348 0.08990 208 3PX -0.00301 -0.00114 -0.00205 0.00233 0.00516 209 3PY -0.00414 0.00102 0.00211 -0.00274 -0.00257 210 3PZ 0.00186 -0.00081 -0.00383 -0.00028 0.00722 211 21 H 1S 0.01505 0.02360 -0.06187 -0.04723 0.06274 212 2S 0.33082 0.40509 -0.36702 -1.22967 0.09836 213 3PX -0.00142 -0.00011 0.00276 0.00564 0.00804 214 3PY -0.00146 -0.00016 0.00303 0.00057 -0.00286 215 3PZ -0.00413 -0.00196 0.00054 0.00415 0.00217 216 22 H 1S -0.02635 -0.00820 0.01030 -0.02190 0.04066 217 2S -1.18188 0.39148 -0.00908 -0.77323 0.09212 218 3PX 0.00301 0.00114 -0.00205 -0.00232 0.00517 219 3PY -0.00413 0.00102 -0.00211 -0.00273 0.00258 220 3PZ -0.00186 0.00081 -0.00383 0.00031 0.00722 221 23 H 1S -0.01506 -0.02360 -0.06186 0.04741 0.06260 222 2S -0.33094 -0.40508 -0.36695 1.23000 0.09476 223 3PX 0.00142 0.00011 0.00276 -0.00561 0.00805 224 3PY -0.00146 -0.00016 -0.00303 0.00058 0.00286 225 3PZ 0.00413 0.00196 0.00054 -0.00414 0.00218 61 62 63 64 65 V V V V V Eigenvalues -- 0.24497 0.30747 0.31137 0.32556 0.35943 1 1 C 1S 0.00164 -0.01510 -0.00848 -0.00832 0.11135 2 2S -0.01150 0.01590 0.02991 -0.03061 -0.11013 3 2PX -0.02630 0.02627 0.00748 -0.18155 -0.15100 4 2PY 0.03100 0.02802 0.00253 0.24323 -0.19536 5 2PZ 0.01172 -0.08477 -0.04179 -0.09589 -0.21552 6 3S 0.08217 0.33058 0.19492 0.95631 -2.57722 7 3PX -0.14054 -0.15477 -0.05034 -0.70920 -1.04931 8 3PY 0.18874 0.13715 -0.10091 1.63574 -2.05574 9 3PZ -0.00286 -0.20542 0.00492 -0.25832 -0.90000 10 4XX 0.00272 0.00017 0.00168 0.01014 -0.00556 11 4YY -0.00295 -0.00616 0.00582 -0.02045 0.02726 12 4ZZ -0.00136 -0.00194 -0.00234 0.00205 -0.01132 13 4XY -0.00090 0.00093 0.00798 0.00363 -0.00117 14 4XZ 0.00351 -0.00217 0.00473 0.01402 0.00975 15 4YZ -0.00155 -0.00086 -0.00120 -0.00110 0.00759 16 2 O 1S 0.00134 -0.00102 0.00168 -0.02286 -0.03942 17 2S -0.00573 -0.01797 -0.00378 0.05388 0.03283 18 2PX -0.04226 -0.00285 -0.00284 -0.21604 -0.16397 19 2PY -0.01710 0.00174 -0.02430 -0.06632 0.02550 20 2PZ -0.04279 -0.00811 -0.00836 -0.16665 -0.12701 21 3S 0.00555 0.09060 -0.03676 0.25712 0.85103 22 3PX -0.08230 -0.05284 0.01024 -0.48362 -0.33747 23 3PY -0.03716 -0.01124 -0.00017 -0.17168 0.32127 24 3PZ -0.08044 -0.02165 0.00779 -0.36943 -0.18456 25 4XX 0.00163 -0.00587 -0.00163 -0.00090 -0.02044 26 4YY -0.00216 -0.00726 0.00109 -0.00879 0.00010 27 4ZZ -0.00062 -0.00443 0.00177 0.00131 -0.01931 28 4XY -0.00063 0.00121 -0.00131 -0.01635 0.02156 29 4XZ 0.00057 0.00122 -0.00106 -0.00166 0.01208 30 4YZ -0.00131 -0.00627 -0.00171 -0.01206 0.01468 31 3 C 1S 0.00000 0.00000 0.00015 0.00000 0.00000 32 2S 0.00000 0.00001 -0.01932 0.00000 0.00000 33 2PX 0.00000 0.00000 0.01399 -0.00001 0.00000 34 2PY -0.06247 -0.01094 0.00001 -0.06781 -0.28964 35 2PZ -0.00001 0.00001 -0.04260 0.00000 -0.00002 36 3S 0.00000 0.00000 -0.00810 0.00000 -0.00001 37 3PX 0.00000 0.00001 -0.00493 -0.00002 0.00000 38 3PY -0.18042 -0.05588 -0.00005 -0.83479 0.20482 39 3PZ -0.00002 0.00002 -0.08606 -0.00002 -0.00001 40 4XX 0.00000 0.00000 -0.00045 0.00000 0.00000 41 4YY 0.00000 0.00000 -0.00686 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00018 0.00000 0.00000 43 4XY -0.00492 -0.00226 0.00000 -0.00675 -0.01107 44 4XZ 0.00000 0.00000 -0.00427 0.00000 0.00000 45 4YZ -0.00314 0.00176 0.00000 -0.01044 -0.01167 46 4 C 1S -0.00164 0.01510 -0.00846 0.00832 -0.11135 47 2S 0.01150 -0.01592 0.02989 0.03062 0.11013 48 2PX 0.02629 -0.02628 0.00747 0.18157 0.15099 49 2PY 0.03099 0.02802 -0.00248 0.24322 -0.19537 50 2PZ -0.01173 0.08480 -0.04176 0.09591 0.21549 51 3S -0.08219 -0.33068 0.19435 -0.95634 2.57728 52 3PX 0.14053 0.15478 -0.05030 0.70921 1.04928 53 3PY 0.18874 0.13708 0.10135 1.63571 -2.05581 54 3PZ 0.00286 0.20545 0.00495 0.25846 0.89979 55 4XX -0.00272 -0.00017 0.00168 -0.01014 0.00556 56 4YY 0.00295 0.00615 0.00583 0.02045 -0.02726 57 4ZZ 0.00136 0.00194 -0.00234 -0.00205 0.01132 58 4XY -0.00090 0.00093 -0.00798 0.00363 -0.00117 59 4XZ -0.00351 0.00217 0.00473 -0.01402 -0.00975 60 4YZ -0.00155 -0.00087 0.00120 -0.00109 0.00759 61 5 H 1S 0.00000 0.00000 0.00641 0.00000 0.00000 62 2S 0.00001 -0.00004 0.14071 -0.00002 0.00003 63 3PX 0.00000 0.00000 0.00027 0.00000 0.00000 64 3PY -0.00160 0.00214 0.00000 -0.00861 -0.00889 65 3PZ 0.00000 0.00000 0.00052 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00599 0.00000 0.00000 67 2S 0.00000 0.00001 -0.05150 0.00001 -0.00001 68 3PX 0.00000 0.00000 -0.00106 0.00000 0.00000 69 3PY -0.00342 -0.00074 0.00000 -0.00603 -0.00554 70 3PZ 0.00000 0.00000 -0.00219 0.00000 0.00000 71 7 O 1S -0.00134 0.00102 0.00168 0.02286 0.03942 72 2S 0.00574 0.01798 -0.00377 -0.05388 -0.03282 73 2PX 0.04225 0.00284 -0.00284 0.21605 0.16397 74 2PY -0.01710 0.00173 0.02429 -0.06633 0.02548 75 2PZ 0.04279 0.00812 -0.00836 0.16664 0.12700 76 3S -0.00553 -0.09057 -0.03674 -0.25710 -0.85102 77 3PX 0.08228 0.05284 0.01026 0.48362 0.33747 78 3PY -0.03717 -0.01125 0.00012 -0.17172 0.32124 79 3PZ 0.08043 0.02164 0.00781 0.36940 0.18458 80 4XX -0.00163 0.00587 -0.00163 0.00090 0.02044 81 4YY 0.00216 0.00726 0.00109 0.00879 -0.00011 82 4ZZ 0.00062 0.00443 0.00177 -0.00131 0.01931 83 4XY -0.00063 0.00121 0.00131 -0.01635 0.02156 84 4XZ -0.00057 -0.00122 -0.00106 0.00166 -0.01208 85 4YZ -0.00131 -0.00627 0.00171 -0.01206 0.01468 86 8 H 1S 0.00665 0.02769 0.00554 -0.01239 -0.07718 87 2S -0.08201 0.28944 -0.28271 -0.40282 1.21403 88 3PX 0.00381 0.00217 -0.00743 0.01531 0.01092 89 3PY 0.00292 0.00474 0.00226 0.01420 -0.00903 90 3PZ 0.00219 0.00060 0.00412 0.00846 -0.00751 91 9 H 1S -0.00666 -0.02770 0.00552 0.01240 0.07720 92 2S 0.08199 -0.28929 -0.28272 0.40283 -1.21416 93 3PX -0.00381 -0.00216 -0.00743 -0.01531 -0.01092 94 3PY 0.00292 0.00475 -0.00226 0.01421 -0.00902 95 3PZ -0.00219 -0.00060 0.00412 -0.00846 0.00751 96 10 C 1S 0.00732 0.04210 -0.06142 -0.02349 -0.01363 97 2S -0.01041 -0.04313 0.03254 0.03396 0.00325 98 2PX 0.11818 -0.07793 -0.04704 -0.03680 0.00991 99 2PY -0.04502 -0.18436 -0.05118 0.01265 -0.02948 100 2PZ 0.11389 0.01965 -0.14110 -0.04356 -0.04993 101 3S -0.23304 -1.27864 1.98175 0.67796 0.56956 102 3PX 0.37702 -0.27593 -0.37209 -0.13275 -0.06324 103 3PY -0.29587 -1.31248 -0.72078 0.23356 0.15834 104 3PZ 0.56970 -0.07149 -1.12748 -0.32555 -0.42909 105 4XX 0.00352 -0.00643 0.00413 -0.00141 -0.00579 106 4YY 0.00368 0.01925 0.00650 -0.00173 0.00702 107 4ZZ -0.00884 -0.01311 -0.01850 0.00588 -0.00039 108 4XY -0.00476 -0.00062 -0.01269 0.00260 -0.00098 109 4XZ 0.00097 -0.01747 -0.00087 0.00141 0.01102 110 4YZ -0.00410 0.00347 -0.03074 0.00057 0.00249 111 11 C 1S -0.00732 -0.04207 -0.06144 0.02350 0.01362 112 2S 0.01041 0.04312 0.03255 -0.03396 -0.00325 113 2PX -0.11818 0.07794 -0.04698 0.03680 -0.00992 114 2PY -0.04499 -0.18439 0.05111 0.01264 -0.02948 115 2PZ -0.11390 -0.01960 -0.14112 0.04357 0.04993 116 3S 0.23312 1.27762 1.98243 -0.67814 -0.56925 117 3PX -0.37701 0.27605 -0.37186 0.13280 0.06318 118 3PY -0.29576 -1.31287 0.72019 0.23346 0.15843 119 3PZ -0.56971 0.07195 -1.12745 0.32568 0.42893 120 4XX -0.00352 0.00643 0.00414 0.00141 0.00579 121 4YY -0.00368 -0.01926 0.00649 0.00172 -0.00702 122 4ZZ 0.00884 0.01312 -0.01849 -0.00587 0.00039 123 4XY -0.00476 -0.00063 0.01269 0.00260 -0.00097 124 4XZ -0.00097 0.01747 -0.00086 -0.00141 -0.01102 125 4YZ -0.00410 0.00345 0.03074 0.00057 0.00250 126 12 C 1S -0.00605 -0.05292 0.05210 -0.01459 -0.00385 127 2S 0.02715 0.06081 -0.04761 -0.00650 -0.05121 128 2PX 0.03034 -0.17825 -0.08532 -0.03485 0.01204 129 2PY -0.05357 -0.02720 0.11657 0.01486 0.00465 130 2PZ -0.02575 0.00815 -0.22970 0.00312 -0.01900 131 3S -0.18978 1.33375 -1.47290 0.48063 0.42184 132 3PX -0.07835 -0.66292 -0.53874 0.02792 0.04407 133 3PY -0.14073 -0.07319 0.84436 -0.25505 -0.21466 134 3PZ -0.38430 -0.16449 -1.37300 0.20002 0.22287 135 4XX 0.00250 -0.00885 -0.00205 0.01267 0.00620 136 4YY -0.00671 0.02170 -0.00243 -0.00985 -0.00246 137 4ZZ 0.00185 -0.01576 0.00997 -0.00616 -0.00612 138 4XY -0.01378 -0.00794 -0.00573 0.01047 -0.01223 139 4XZ 0.00330 -0.01269 -0.00187 0.00090 -0.00371 140 4YZ -0.01809 -0.01439 -0.01538 0.00346 0.00732 141 13 C 1S 0.05641 0.01560 0.01274 0.00766 -0.00790 142 2S -0.06015 -0.02138 -0.01090 0.01230 0.01434 143 2PX -0.13369 -0.11092 -0.01388 0.09933 -0.00133 144 2PY 0.30021 -0.16326 -0.06925 -0.02784 0.01772 145 2PZ -0.04193 -0.22784 -0.02471 0.02873 -0.03931 146 3S -1.02604 -0.23043 -0.51118 -0.33040 0.06103 147 3PX -0.53355 -0.48493 -0.11047 0.07411 0.05924 148 3PY 1.30102 -0.61905 -0.29942 -0.10481 0.09942 149 3PZ -0.19867 -0.92851 0.15436 0.00335 -0.15243 150 4XX -0.00771 -0.00194 -0.00277 -0.01097 -0.00339 151 4YY 0.02533 -0.00979 0.01074 -0.00038 0.00012 152 4ZZ -0.01202 0.01305 -0.01039 0.01207 -0.00207 153 4XY -0.00391 -0.00258 0.02324 0.00295 -0.00060 154 4XZ 0.00440 0.01191 -0.00409 0.00698 0.00008 155 4YZ -0.00315 -0.00343 0.00190 0.00074 0.00087 156 14 C 1S -0.05640 -0.01561 0.01273 -0.00766 0.00790 157 2S 0.06015 0.02139 -0.01089 -0.01230 -0.01434 158 2PX 0.13370 0.11092 -0.01383 -0.09933 0.00134 159 2PY 0.30020 -0.16332 0.06916 -0.02784 0.01772 160 2PZ 0.04194 0.22784 -0.02460 -0.02873 0.03931 161 3S 1.02594 0.23072 -0.51107 0.33045 -0.06111 162 3PX 0.53357 0.48496 -0.11024 -0.07410 -0.05925 163 3PY 1.30099 -0.61930 0.29905 -0.10483 0.09945 164 3PZ 0.19870 0.92839 0.15483 -0.00338 0.15246 165 4XX 0.00772 0.00194 -0.00277 0.01097 0.00339 166 4YY -0.02533 0.00978 0.01075 0.00038 -0.00012 167 4ZZ 0.01202 -0.01305 -0.01040 -0.01207 0.00207 168 4XY -0.00391 -0.00257 -0.02323 0.00295 -0.00060 169 4XZ -0.00440 -0.01191 -0.00410 -0.00698 -0.00008 170 4YZ -0.00315 -0.00342 -0.00190 0.00074 0.00087 171 15 C 1S 0.00605 0.05290 0.05213 0.01459 0.00386 172 2S -0.02715 -0.06079 -0.04765 0.00651 0.05119 173 2PX -0.03036 0.17829 -0.08523 0.03486 -0.01205 174 2PY -0.05356 -0.02715 -0.11656 0.01487 0.00464 175 2PZ 0.02574 -0.00803 -0.22972 -0.00308 0.01895 176 3S 0.18983 -1.33302 -1.47354 -0.48051 -0.42207 177 3PX 0.07826 0.66319 -0.53846 -0.02791 -0.04416 178 3PY -0.14068 -0.07284 -0.84423 -0.25495 -0.21475 179 3PZ 0.38422 0.16520 -1.37299 -0.19991 -0.22308 180 4XX -0.00250 0.00885 -0.00205 -0.01267 -0.00620 181 4YY 0.00671 -0.02170 -0.00245 0.00985 0.00246 182 4ZZ -0.00185 0.01575 0.00998 0.00616 0.00612 183 4XY -0.01378 -0.00794 0.00573 0.01047 -0.01223 184 4XZ -0.00330 0.01269 -0.00186 -0.00090 0.00371 185 4YZ -0.01809 -0.01440 0.01537 0.00346 0.00731 186 16 H 1S -0.04179 0.07987 -0.02104 -0.03559 -0.00360 187 2S 0.07450 -0.14208 -0.40983 -0.04668 0.11430 188 3PX -0.00543 -0.01017 -0.00374 0.00931 -0.00622 189 3PY -0.00230 0.00425 -0.00072 -0.00551 0.00093 190 3PZ -0.00963 -0.00760 -0.01023 0.00036 0.00591 191 17 H 1S 0.01102 0.06570 0.07441 0.00929 -0.02446 192 2S 0.76011 0.16609 0.17468 -0.14999 -0.18034 193 3PX -0.00227 0.00860 0.00081 0.00011 -0.00261 194 3PY -0.00166 -0.01003 0.01746 0.00156 0.00017 195 3PZ 0.00448 0.00603 -0.00672 -0.00075 -0.00014 196 18 H 1S -0.01102 -0.06574 0.07438 -0.00929 0.02447 197 2S -0.76017 -0.16617 0.17457 0.14997 0.18035 198 3PX 0.00227 -0.00860 0.00080 -0.00011 0.00261 199 3PY -0.00166 -0.01002 -0.01747 0.00156 0.00017 200 3PZ -0.00448 -0.00603 -0.00672 0.00075 0.00014 201 19 H 1S 0.04179 -0.07985 -0.02108 0.03559 0.00360 202 2S -0.07443 0.14227 -0.40973 0.04672 -0.11432 203 3PX 0.00543 0.01018 -0.00374 -0.00931 0.00622 204 3PY -0.00230 0.00425 0.00072 -0.00551 0.00093 205 3PZ 0.00963 0.00761 -0.01023 -0.00036 -0.00591 206 20 H 1S 0.04751 0.01511 -0.04415 0.03615 0.00880 207 2S 0.59447 -0.22620 0.05706 -0.28317 -0.02801 208 3PX -0.00139 0.00369 -0.00171 -0.00067 -0.00239 209 3PY 0.00737 -0.00220 0.00595 0.00148 0.00011 210 3PZ 0.00546 0.00420 -0.00018 -0.00322 0.00019 211 21 H 1S 0.04941 -0.01717 -0.03000 -0.05387 0.00396 212 2S 0.34697 0.57024 0.21479 -0.25792 0.22658 213 3PX 0.00537 0.00751 0.00542 0.00830 0.00077 214 3PY 0.01087 -0.00681 -0.00338 0.00004 -0.00130 215 3PZ -0.00399 0.00303 0.00507 0.00284 -0.00083 216 22 H 1S -0.04752 -0.01508 -0.04416 -0.03615 -0.00881 217 2S -0.59448 0.22618 0.05723 0.28317 0.02802 218 3PX 0.00139 -0.00369 -0.00172 0.00067 0.00239 219 3PY 0.00737 -0.00220 -0.00595 0.00148 0.00011 220 3PZ -0.00546 -0.00420 -0.00018 0.00322 -0.00019 221 23 H 1S -0.04942 0.01719 -0.02999 0.05387 -0.00396 222 2S -0.34697 -0.57036 0.21455 0.25790 -0.22653 223 3PX -0.00537 -0.00751 0.00542 -0.00830 -0.00078 224 3PY 0.01087 -0.00681 0.00338 0.00004 -0.00130 225 3PZ 0.00399 -0.00304 0.00507 -0.00284 0.00083 66 67 68 69 70 V V V V V Eigenvalues -- 0.43198 0.46480 0.47450 0.49326 0.50302 1 1 C 1S -0.01008 -0.00254 0.01069 -0.00299 -0.02365 2 2S 0.03694 -0.19032 -0.07995 -0.00222 0.08850 3 2PX 0.07018 0.00105 -0.16827 -0.13374 0.06114 4 2PY -0.04206 -0.26217 0.07093 0.10731 -0.19547 5 2PZ 0.01091 0.26392 -0.02712 0.01230 0.25089 6 3S 0.12223 -0.00222 0.00539 -0.03664 -0.18527 7 3PX -0.14580 0.01989 0.11917 0.20578 0.04767 8 3PY -0.09741 0.35123 0.14759 -0.03612 0.29030 9 3PZ -0.01598 -0.38161 -0.02601 0.07470 -0.23470 10 4XX -0.00433 0.00133 -0.00408 -0.01573 0.00012 11 4YY 0.00349 -0.06293 -0.00711 0.02156 -0.00344 12 4ZZ 0.00182 0.02143 0.00806 -0.01372 -0.02044 13 4XY 0.00193 -0.00416 -0.00517 -0.01589 0.00952 14 4XZ -0.00261 -0.02763 0.00213 -0.00055 -0.01820 15 4YZ 0.00128 -0.00057 -0.00474 -0.00939 -0.00286 16 2 O 1S 0.00468 0.01227 -0.00730 -0.00399 0.00866 17 2S -0.02529 -0.02546 0.00625 -0.09920 -0.13578 18 2PX 0.07117 0.07026 -0.06820 -0.05672 -0.01725 19 2PY 0.01672 0.07219 -0.02110 -0.03655 -0.15319 20 2PZ 0.01516 0.04980 -0.05239 -0.02698 0.09972 21 3S -0.00603 -0.24330 0.13473 0.45975 0.43712 22 3PX 0.03189 -0.08120 -0.02215 -0.00927 -0.05783 23 3PY 0.00918 -0.24972 0.01605 0.20278 0.10660 24 3PZ 0.00315 0.03548 0.00410 0.03947 0.03858 25 4XX 0.00157 0.03146 -0.00568 -0.04471 -0.01498 26 4YY -0.00833 -0.05575 0.00582 0.02078 -0.00359 27 4ZZ -0.00252 0.01663 -0.01030 -0.05370 -0.04068 28 4XY -0.00712 -0.01647 0.02284 0.02866 0.00526 29 4XZ -0.00175 -0.01700 -0.00512 0.00475 0.03634 30 4YZ -0.00823 -0.01842 0.01906 0.01534 0.00490 31 3 C 1S 0.00000 0.00296 0.00000 -0.00183 -0.01429 32 2S -0.00001 -0.25676 -0.00004 0.22017 0.18648 33 2PX 0.00000 0.23921 0.00004 -0.43033 -0.39340 34 2PY 0.12584 0.00003 -0.26265 0.00002 -0.00004 35 2PZ 0.00001 0.25478 0.00004 -0.28859 -0.11900 36 3S 0.00002 0.65923 0.00010 -0.63757 -0.34971 37 3PX -0.00001 -0.49187 -0.00008 0.98535 0.74381 38 3PY -0.07468 -0.00002 0.31156 -0.00004 0.00007 39 3PZ -0.00002 -0.57276 -0.00009 0.52711 0.07168 40 4XX 0.00000 -0.02786 0.00000 -0.00454 -0.01646 41 4YY 0.00000 0.02683 0.00001 -0.02596 -0.01156 42 4ZZ 0.00000 -0.00211 0.00000 0.02589 0.01370 43 4XY 0.00475 0.00000 -0.00989 0.00000 0.00000 44 4XZ 0.00000 -0.00488 0.00000 0.02945 0.00069 45 4YZ 0.00683 0.00000 -0.00620 0.00000 0.00000 46 4 C 1S 0.01008 -0.00253 -0.01069 -0.00299 -0.02365 47 2S -0.03696 -0.19033 0.07988 -0.00222 0.08851 48 2PX -0.07019 0.00100 0.16827 -0.13375 0.06115 49 2PY -0.04203 0.26217 0.07097 -0.10729 0.19544 50 2PZ -0.01089 0.26391 0.02721 0.01229 0.25090 51 3S -0.12223 -0.00224 -0.00541 -0.03671 -0.18533 52 3PX 0.14583 0.01992 -0.11917 0.20575 0.04766 53 3PY -0.09745 -0.35126 0.14752 0.03617 -0.29028 54 3PZ 0.01594 -0.38166 0.02590 0.07468 -0.23474 55 4XX 0.00433 0.00133 0.00408 -0.01573 0.00012 56 4YY -0.00350 -0.06292 0.00710 0.02156 -0.00344 57 4ZZ -0.00182 0.02143 -0.00806 -0.01372 -0.02044 58 4XY 0.00194 0.00416 -0.00517 0.01589 -0.00952 59 4XZ 0.00261 -0.02762 -0.00214 -0.00055 -0.01820 60 4YZ 0.00128 0.00056 -0.00473 0.00939 0.00286 61 5 H 1S 0.00000 0.06815 0.00001 -0.03199 0.02406 62 2S 0.00001 0.02586 0.00000 0.08756 0.12777 63 3PX 0.00000 0.00123 0.00000 0.02074 0.00663 64 3PY 0.00095 0.00000 -0.00426 0.00000 0.00000 65 3PZ 0.00000 -0.00759 0.00000 0.01104 -0.00110 66 6 H 1S 0.00000 -0.00980 0.00000 -0.17058 -0.15203 67 2S 0.00000 -0.01128 0.00000 -0.11466 -0.14474 68 3PX 0.00000 -0.00670 0.00000 0.01254 0.01067 69 3PY 0.00388 0.00000 -0.00581 0.00000 0.00000 70 3PZ 0.00000 -0.00127 0.00000 0.00029 -0.01066 71 7 O 1S -0.00468 0.01227 0.00730 -0.00400 0.00866 72 2S 0.02529 -0.02546 -0.00626 -0.09920 -0.13577 73 2PX -0.07117 0.07024 0.06822 -0.05672 -0.01724 74 2PY 0.01672 -0.07219 -0.02114 0.03655 0.15317 75 2PZ -0.01515 0.04978 0.05240 -0.02698 0.09973 76 3S 0.00601 -0.24326 -0.13480 0.45978 0.43707 77 3PX -0.03190 -0.08121 0.02212 -0.00928 -0.05786 78 3PY 0.00920 0.24971 0.01612 -0.20279 -0.10658 79 3PZ -0.00314 0.03549 -0.00409 0.03945 0.03855 80 4XX -0.00157 0.03146 0.00569 -0.04471 -0.01498 81 4YY 0.00833 -0.05575 -0.00584 0.02078 -0.00359 82 4ZZ 0.00252 0.01663 0.01030 -0.05371 -0.04068 83 4XY -0.00712 0.01646 0.02284 -0.02866 -0.00526 84 4XZ 0.00174 -0.01700 0.00512 0.00475 0.03634 85 4YZ -0.00823 0.01841 0.01907 -0.01534 -0.00489 86 8 H 1S 0.00510 -0.12981 -0.01039 -0.01363 -0.11963 87 2S 0.21252 0.05124 -0.25071 0.19491 0.04679 88 3PX 0.00286 0.00289 -0.00682 0.00979 -0.00583 89 3PY -0.00111 -0.01330 0.00917 0.00361 -0.00365 90 3PZ -0.00383 -0.00561 0.01214 -0.00143 0.01203 91 9 H 1S -0.00511 -0.12984 0.01033 -0.01364 -0.11962 92 2S -0.21252 0.05123 0.25075 0.19494 0.04680 93 3PX -0.00286 0.00289 0.00682 0.00979 -0.00583 94 3PY -0.00111 0.01330 0.00917 -0.00361 0.00365 95 3PZ 0.00383 -0.00560 -0.01214 -0.00143 0.01203 96 10 C 1S -0.08889 -0.00540 0.03967 0.00822 0.00331 97 2S 0.02093 -0.04250 -0.01810 0.12078 0.34305 98 2PX -0.07961 -0.11574 0.03844 0.16339 -0.06000 99 2PY 0.17623 0.12269 0.19896 0.26662 -0.01484 100 2PZ -0.06047 0.15247 0.18893 0.09609 -0.08177 101 3S 3.39062 0.01352 -1.61898 -0.25343 -0.39747 102 3PX -0.69746 0.06414 0.64933 -0.15762 0.08214 103 3PY 2.35338 -0.22066 1.47460 -0.34191 0.04049 104 3PZ -1.24180 -0.15377 2.23134 -0.07051 0.10222 105 4XX 0.00342 0.00087 -0.00286 -0.01098 -0.01036 106 4YY -0.01060 0.01287 -0.01591 0.04927 0.04570 107 4ZZ 0.00518 -0.02704 0.01471 -0.00564 0.04419 108 4XY 0.00353 -0.01053 -0.00393 -0.00695 -0.00223 109 4XZ 0.00218 -0.00473 -0.00295 0.00366 0.03422 110 4YZ 0.01099 -0.01797 -0.00636 -0.00981 -0.00198 111 11 C 1S 0.08889 -0.00539 -0.03967 0.00823 0.00330 112 2S -0.02093 -0.04249 0.01809 0.12078 0.34305 113 2PX 0.07961 -0.11574 -0.03846 0.16338 -0.06002 114 2PY 0.17621 -0.12278 0.19892 -0.26664 0.01485 115 2PZ 0.06049 0.15251 -0.18885 0.09608 -0.08177 116 3S -3.39058 0.01316 1.61890 -0.25352 -0.39735 117 3PX 0.69755 0.06432 -0.64920 -0.15756 0.08213 118 3PY 2.35327 0.22002 1.47489 0.34184 -0.04049 119 3PZ 1.24196 -0.15304 -2.23126 -0.07035 0.10212 120 4XX -0.00342 0.00087 0.00286 -0.01098 -0.01036 121 4YY 0.01060 0.01286 0.01592 0.04927 0.04570 122 4ZZ -0.00518 -0.02703 -0.01473 -0.00564 0.04419 123 4XY 0.00353 0.01053 -0.00392 0.00695 0.00223 124 4XZ -0.00218 -0.00473 0.00295 0.00366 0.03422 125 4YZ 0.01100 0.01798 -0.00635 0.00982 0.00198 126 12 C 1S -0.07653 0.00098 0.04633 -0.00923 -0.00074 127 2S 0.06070 -0.12295 0.00426 0.00896 0.00091 128 2PX -0.11017 -0.16780 -0.14521 -0.11395 -0.00226 129 2PY -0.12561 0.05384 0.05736 0.01120 0.04919 130 2PZ -0.15306 -0.12917 -0.12857 -0.12013 0.24973 131 3S 2.18597 0.12795 -2.17193 0.11562 0.26564 132 3PX -0.73117 0.25255 -0.94750 0.26196 -0.04554 133 3PY -1.78556 -0.09736 1.00053 -0.15187 -0.20566 134 3PZ -0.13586 0.24672 -2.10049 0.26416 -0.33781 135 4XX -0.00316 -0.00372 -0.01606 0.01942 -0.02059 136 4YY -0.00717 0.00227 -0.00762 -0.00754 0.00585 137 4ZZ 0.01173 -0.01018 0.02336 -0.01478 0.00936 138 4XY -0.00499 0.00116 -0.00326 0.02314 -0.01234 139 4XZ 0.00935 -0.01113 -0.00404 0.01343 0.00575 140 4YZ 0.01776 0.02264 -0.01114 0.02720 -0.00984 141 13 C 1S 0.05362 -0.00162 -0.00798 -0.00312 -0.00005 142 2S 0.01633 -0.03805 0.00150 0.04424 0.03195 143 2PX -0.11019 -0.04691 -0.10627 0.14017 -0.07383 144 2PY -0.04033 0.17573 -0.19303 0.19793 -0.13005 145 2PZ -0.03876 0.08404 -0.03866 0.05954 0.12834 146 3S -1.76552 0.14180 0.10044 -0.02453 -0.15332 147 3PX -1.30281 0.03095 -0.38863 -0.12128 0.03026 148 3PY 0.28997 -0.14722 -1.13168 -0.21968 0.16209 149 3PZ -1.14467 -0.14250 0.05804 -0.10602 -0.16481 150 4XX 0.01649 0.02453 0.01880 0.00465 0.01005 151 4YY -0.00292 -0.03097 -0.00768 -0.02794 0.02944 152 4ZZ -0.00899 -0.00179 -0.01088 0.02451 -0.03413 153 4XY -0.00119 -0.00311 0.00761 0.01302 -0.02527 154 4XZ 0.02300 0.00415 -0.00837 0.02242 -0.02564 155 4YZ 0.00085 0.01782 0.00068 0.00219 0.00990 156 14 C 1S -0.05362 -0.00162 0.00798 -0.00312 -0.00005 157 2S -0.01633 -0.03805 -0.00151 0.04423 0.03195 158 2PX 0.11018 -0.04697 0.10625 0.14014 -0.07382 159 2PY -0.04034 -0.17566 -0.19313 -0.19793 0.13005 160 2PZ 0.03876 0.08401 0.03868 0.05952 0.12835 161 3S 1.76556 0.14173 -0.10035 -0.02452 -0.15335 162 3PX 1.30286 0.03076 0.38857 -0.12130 0.03026 163 3PY 0.28979 0.14760 -1.13163 0.21975 -0.16214 164 3PZ 1.14470 -0.14257 -0.05816 -0.10600 -0.16484 165 4XX -0.01649 0.02454 -0.01879 0.00465 0.01005 166 4YY 0.00292 -0.03097 0.00766 -0.02794 0.02944 167 4ZZ 0.00899 -0.00179 0.01088 0.02451 -0.03413 168 4XY -0.00119 0.00310 0.00761 -0.01303 0.02528 169 4XZ -0.02300 0.00415 0.00837 0.02242 -0.02564 170 4YZ 0.00085 -0.01783 0.00067 -0.00220 -0.00989 171 15 C 1S 0.07653 0.00099 -0.04633 -0.00923 -0.00074 172 2S -0.06072 -0.12294 -0.00429 0.00896 0.00092 173 2PX 0.11016 -0.16786 0.14515 -0.11397 -0.00225 174 2PY -0.12564 -0.05384 0.05733 -0.01119 -0.04920 175 2PZ 0.15304 -0.12922 0.12852 -0.12016 0.24973 176 3S -2.18600 0.12731 2.17198 0.11549 0.26571 177 3PX 0.73110 0.25216 0.94773 0.26193 -0.04553 178 3PY -1.78564 0.09712 1.00034 0.15177 0.20575 179 3PZ 0.13570 0.24602 2.10072 0.26407 -0.33770 180 4XX 0.00316 -0.00373 0.01606 0.01942 -0.02059 181 4YY 0.00717 0.00227 0.00762 -0.00754 0.00585 182 4ZZ -0.01173 -0.01018 -0.02336 -0.01478 0.00936 183 4XY -0.00499 -0.00116 -0.00327 -0.02314 0.01234 184 4XZ -0.00935 -0.01113 0.00404 0.01342 0.00576 185 4YZ 0.01776 -0.02264 -0.01115 -0.02720 0.00984 186 16 H 1S -0.08534 0.02766 -0.02637 -0.03042 0.04096 187 2S 0.73357 0.02509 -0.27978 0.05431 0.06262 188 3PX -0.00677 -0.00030 -0.00694 0.01452 -0.01482 189 3PY -0.00770 0.00275 -0.00010 -0.00404 0.00373 190 3PZ 0.00934 0.01464 -0.01542 0.01740 -0.00619 191 17 H 1S 0.04459 0.00967 -0.05422 0.05332 0.13018 192 2S -0.99172 -0.05050 0.47594 0.00812 0.01260 193 3PX -0.00251 -0.00434 0.00308 -0.00210 0.00329 194 3PY 0.01197 0.01442 0.00606 0.01818 0.00034 195 3PZ -0.00187 -0.00752 -0.01210 -0.00789 0.01176 196 18 H 1S -0.04459 0.00965 0.05422 0.05331 0.13018 197 2S 0.99172 -0.05040 -0.47595 0.00816 0.01258 198 3PX 0.00251 -0.00434 -0.00308 -0.00210 0.00329 199 3PY 0.01197 -0.01442 0.00606 -0.01818 -0.00034 200 3PZ 0.00187 -0.00753 0.01210 -0.00789 0.01176 201 19 H 1S 0.08535 0.02764 0.02637 -0.03042 0.04096 202 2S -0.73361 0.02505 0.27981 0.05429 0.06264 203 3PX 0.00677 -0.00030 0.00695 0.01452 -0.01482 204 3PY -0.00770 -0.00275 -0.00010 0.00404 -0.00373 205 3PZ -0.00934 0.01463 0.01543 0.01740 -0.00619 206 20 H 1S 0.04487 0.07542 -0.05881 -0.04200 0.13060 207 2S 0.24879 -0.05855 0.06119 0.06871 -0.05188 208 3PX 0.00534 0.00270 0.00687 -0.00119 -0.00014 209 3PY -0.00025 0.00350 -0.01068 0.00895 -0.01013 210 3PZ 0.01349 -0.00506 0.00342 -0.00084 -0.00465 211 21 H 1S 0.06838 -0.05559 0.05264 0.05450 -0.13872 212 2S 0.27649 -0.05577 -0.24336 -0.05881 0.03966 213 3PX 0.01793 0.00020 -0.00979 -0.00838 0.01144 214 3PY 0.00105 0.01234 -0.00177 0.00715 -0.00492 215 3PZ 0.00462 -0.00374 -0.00379 -0.00398 -0.00299 216 22 H 1S -0.04487 0.07540 0.05884 -0.04201 0.13060 217 2S -0.24880 -0.05852 -0.06120 0.06872 -0.05188 218 3PX -0.00534 0.00270 -0.00687 -0.00119 -0.00014 219 3PY -0.00025 -0.00349 -0.01068 -0.00895 0.01013 220 3PZ -0.01349 -0.00506 -0.00343 -0.00084 -0.00465 221 23 H 1S -0.06838 -0.05556 -0.05265 0.05450 -0.13872 222 2S -0.27648 -0.05581 0.24334 -0.05882 0.03968 223 3PX -0.01793 0.00019 0.00979 -0.00838 0.01144 224 3PY 0.00105 -0.01234 -0.00178 -0.00715 0.00492 225 3PZ -0.00462 -0.00375 0.00379 -0.00398 -0.00298 71 72 73 74 75 V V V V V Eigenvalues -- 0.52213 0.53455 0.53475 0.56332 0.56647 1 1 C 1S -0.01745 -0.05004 -0.00947 -0.00967 0.00618 2 2S -0.02059 0.12714 -0.22358 -0.24390 0.21974 3 2PX 0.40318 0.11022 -0.20577 -0.06624 -0.17537 4 2PY -0.14589 0.06835 -0.12745 -0.03319 0.03146 5 2PZ -0.08225 0.09438 0.10008 -0.05347 0.17962 6 3S -0.02090 0.85834 0.18250 0.38980 -0.90384 7 3PX -0.46752 0.20037 0.38241 0.14556 0.29688 8 3PY 0.25012 0.61566 0.25148 0.03421 -0.19174 9 3PZ 0.19259 0.21962 0.00532 0.12713 -0.76309 10 4XX -0.01068 -0.00264 0.00433 0.00847 0.00272 11 4YY -0.01497 -0.00605 -0.04689 -0.03901 -0.00044 12 4ZZ -0.00515 -0.00317 -0.00076 -0.00688 0.01953 13 4XY 0.03076 -0.01589 -0.03347 -0.00769 0.00413 14 4XZ -0.01514 -0.01906 -0.02460 -0.02219 0.00450 15 4YZ 0.02067 -0.01279 -0.02426 -0.04076 -0.00459 16 2 O 1S 0.00267 0.00872 0.00701 0.00483 -0.00425 17 2S -0.13538 -0.07646 0.01966 -0.04496 -0.03713 18 2PX 0.08246 0.00627 -0.08963 -0.01867 0.00645 19 2PY -0.18195 -0.25576 0.00397 0.05083 -0.00762 20 2PZ -0.04919 0.03820 0.05894 -0.04439 0.01310 21 3S 0.53167 0.38316 -0.17870 -0.03661 0.24940 22 3PX 0.02698 0.26787 0.04201 0.06132 -0.14793 23 3PY 0.16213 0.06214 -0.07847 -0.04046 0.04242 24 3PZ -0.10428 0.18542 0.07661 0.05954 0.01283 25 4XX -0.02834 0.00596 0.00527 -0.02456 0.00381 26 4YY -0.00124 0.00663 0.01180 -0.00824 -0.01399 27 4ZZ -0.03681 -0.00805 0.01326 -0.00540 -0.02088 28 4XY -0.01106 0.04452 0.01305 0.01181 -0.00923 29 4XZ 0.04387 0.04961 -0.01426 -0.01602 -0.00439 30 4YZ 0.00299 0.04363 0.00712 0.00376 0.00453 31 3 C 1S -0.01587 0.00000 0.00294 -0.00207 0.00000 32 2S 0.13229 -0.00001 0.01510 -0.00144 0.00002 33 2PX -0.13264 -0.00003 -0.12943 -0.06434 -0.00002 34 2PY 0.00000 -0.82282 0.00028 -0.00002 -0.00416 35 2PZ -0.36856 -0.00001 0.01084 -0.04276 -0.00010 36 3S -0.23571 0.00000 -0.03662 0.02713 0.00001 37 3PX 0.16459 0.00013 0.43582 0.27229 0.00014 38 3PY 0.00000 1.45276 -0.00050 0.00004 -0.01589 39 3PZ 0.75734 0.00001 -0.05359 0.22503 0.00036 40 4XX 0.02273 0.00000 -0.00721 0.00855 0.00001 41 4YY -0.02659 0.00000 -0.00426 -0.00337 -0.00001 42 4ZZ -0.02676 0.00000 0.01740 -0.00926 -0.00001 43 4XY 0.00000 -0.05026 0.00002 0.00000 -0.00104 44 4XZ -0.01038 0.00001 0.02059 0.02236 0.00001 45 4YZ 0.00000 -0.04364 0.00001 0.00000 -0.00283 46 4 C 1S -0.01745 0.05003 -0.00950 -0.00966 -0.00619 47 2S -0.02062 -0.12729 -0.22347 -0.24374 -0.21996 48 2PX 0.40316 -0.11039 -0.20565 -0.06631 0.17522 49 2PY 0.14588 0.06842 0.12745 0.03327 0.03155 50 2PZ -0.08225 -0.09432 0.10014 -0.05334 -0.17968 51 3S -0.02086 -0.85820 0.18313 0.38920 0.90408 52 3PX -0.46752 -0.20008 0.38248 0.14566 -0.29663 53 3PY -0.25010 0.61556 -0.25198 -0.03423 -0.19199 54 3PZ 0.19263 -0.21954 0.00550 0.12664 0.76322 55 4XX -0.01068 0.00264 0.00432 0.00847 -0.00272 56 4YY -0.01497 0.00602 -0.04689 -0.03900 0.00040 57 4ZZ -0.00515 0.00317 -0.00076 -0.00687 -0.01952 58 4XY -0.03076 -0.01587 0.03348 0.00768 0.00416 59 4XZ -0.01514 0.01904 -0.02461 -0.02219 -0.00452 60 4YZ -0.02067 -0.01277 0.02426 0.04076 -0.00456 61 5 H 1S -0.16128 0.00001 0.00986 -0.11481 -0.00012 62 2S -0.18782 0.00004 0.10366 -0.07192 -0.00015 63 3PX -0.01230 0.00001 0.01778 0.00555 0.00000 64 3PY 0.00000 -0.00596 0.00000 0.00000 -0.00318 65 3PZ 0.01258 0.00000 0.00039 -0.00257 0.00000 66 6 H 1S 0.04493 -0.00004 -0.12550 -0.06422 -0.00002 67 2S 0.05398 -0.00005 -0.16797 -0.09451 -0.00002 68 3PX -0.00135 0.00000 0.00581 0.00445 0.00000 69 3PY 0.00000 -0.01058 0.00000 0.00000 0.00207 70 3PZ 0.00530 0.00000 0.00038 0.01107 0.00001 71 7 O 1S 0.00267 -0.00871 0.00702 0.00483 0.00425 72 2S -0.13537 0.07650 0.01961 -0.04496 0.03707 73 2PX 0.08246 -0.00634 -0.08962 -0.01866 -0.00645 74 2PY 0.18194 -0.25578 -0.00378 -0.05081 -0.00764 75 2PZ -0.04919 -0.03818 0.05899 -0.04436 -0.01321 76 3S 0.53163 -0.38335 -0.17843 -0.03646 -0.24930 77 3PX 0.02697 -0.26783 0.04220 0.06121 0.14799 78 3PY -0.16212 0.06223 0.07842 0.04043 0.04242 79 3PZ -0.10430 -0.18536 0.07673 0.05953 -0.01279 80 4XX -0.02834 -0.00595 0.00528 -0.02454 -0.00384 81 4YY -0.00124 -0.00663 0.01181 -0.00825 0.01398 82 4ZZ -0.03681 0.00807 0.01326 -0.00540 0.02087 83 4XY 0.01105 0.04452 -0.01308 -0.01179 -0.00925 84 4XZ 0.04387 -0.04962 -0.01422 -0.01601 0.00437 85 4YZ -0.00299 0.04363 -0.00715 -0.00376 0.00451 86 8 H 1S 0.03561 0.09905 -0.11585 -0.12771 0.02434 87 2S 0.10465 -0.31798 0.24600 0.11166 0.17988 88 3PX 0.00950 -0.00146 0.00805 0.00190 0.00460 89 3PY -0.00804 0.00832 -0.01507 -0.01321 -0.00135 90 3PZ -0.00893 0.00012 0.00509 0.00488 -0.00411 91 9 H 1S 0.03559 -0.09913 -0.11579 -0.12772 -0.02443 92 2S 0.10465 0.31816 0.24581 0.11176 -0.17967 93 3PX 0.00950 0.00146 0.00805 0.00190 -0.00460 94 3PY 0.00804 0.00833 0.01506 0.01322 -0.00133 95 3PZ -0.00893 -0.00012 0.00509 0.00488 0.00411 96 10 C 1S 0.00161 0.00078 0.00265 0.00911 0.01655 97 2S -0.17588 0.03926 -0.18941 -0.09825 0.10092 98 2PX 0.03887 0.10861 0.26691 -0.00890 -0.26317 99 2PY -0.01618 -0.06897 -0.11710 0.19364 -0.26085 100 2PZ 0.07738 -0.13142 0.01349 0.09272 0.01733 101 3S 0.26462 0.31963 0.19774 -0.09470 -0.40866 102 3PX 0.00997 -0.33661 -0.22475 0.08106 0.29033 103 3PY 0.02692 -0.08553 0.17159 -0.22059 0.19482 104 3PZ -0.15640 -0.38345 -0.07981 0.06647 0.19502 105 4XX -0.00032 -0.00584 0.00362 -0.01085 -0.01172 106 4YY -0.02560 0.01652 -0.04301 0.01011 0.05861 107 4ZZ 0.00325 0.01199 0.01022 -0.01173 -0.01049 108 4XY 0.00189 -0.00337 0.00226 0.01870 0.00748 109 4XZ -0.01117 0.00306 0.01713 -0.03485 0.03181 110 4YZ -0.01646 0.00180 -0.03030 0.02585 0.00465 111 11 C 1S 0.00161 -0.00077 0.00265 0.00913 -0.01655 112 2S -0.17589 -0.03942 -0.18937 -0.09816 -0.10100 113 2PX 0.03886 -0.10840 0.26702 -0.00906 0.26299 114 2PY 0.01617 -0.06890 0.11714 -0.19346 -0.26092 115 2PZ 0.07738 0.13142 0.01339 0.09269 -0.01726 116 3S 0.26470 -0.31947 0.19805 -0.09507 0.40856 117 3PX 0.00996 0.33642 -0.22505 0.08126 -0.29012 118 3PY -0.02687 -0.08570 -0.17149 0.22043 0.19491 119 3PZ -0.15649 0.38340 -0.08016 0.06674 -0.19497 120 4XX -0.00032 0.00584 0.00361 -0.01087 0.01172 121 4YY -0.02561 -0.01656 -0.04301 0.01016 -0.05861 122 4ZZ 0.00325 -0.01199 0.01024 -0.01173 0.01047 123 4XY -0.00189 -0.00338 -0.00226 -0.01870 0.00748 124 4XZ -0.01117 -0.00305 0.01713 -0.03483 -0.03184 125 4YZ 0.01646 0.00182 0.03029 -0.02585 0.00463 126 12 C 1S 0.00600 -0.01830 -0.00770 -0.03560 -0.00138 127 2S -0.00037 0.01665 -0.11293 -0.01190 -0.02283 128 2PX 0.13273 -0.05898 0.04528 0.08695 0.22538 129 2PY -0.07359 -0.02304 0.04897 -0.09948 -0.13439 130 2PZ -0.17311 -0.04353 -0.01554 -0.15012 -0.30862 131 3S -0.36142 0.55548 -0.02677 0.02139 -0.83488 132 3PX -0.31100 0.17746 0.06041 -0.09263 -0.38613 133 3PY 0.34979 -0.31710 0.11531 -0.14345 0.64213 134 3PZ 0.32701 0.40892 -0.08036 0.45131 0.49637 135 4XX -0.00667 0.00632 -0.01333 0.01987 0.02033 136 4YY 0.02938 -0.00488 0.02532 -0.06017 -0.02060 137 4ZZ -0.01004 -0.00288 -0.04133 -0.00714 -0.02899 138 4XY -0.01848 0.01628 -0.02445 -0.04364 -0.04534 139 4XZ -0.02354 -0.00253 -0.03941 -0.03638 -0.03770 140 4YZ 0.01382 0.00344 -0.01430 0.01994 0.00151 141 13 C 1S 0.00198 0.01293 0.00279 0.01213 0.00019 142 2S -0.11423 -0.03316 -0.12884 -0.04098 -0.10627 143 2PX -0.23106 0.04829 -0.16840 -0.16711 -0.26653 144 2PY 0.13169 0.06485 -0.05074 -0.41341 -0.02455 145 2PZ -0.06917 0.01618 -0.32640 0.02537 -0.18627 146 3S 0.18753 -0.09485 0.19790 0.35482 0.56762 147 3PX 0.29145 -0.16261 0.19895 0.18454 0.64478 148 3PY -0.19192 0.15947 0.07993 0.65112 -0.13728 149 3PZ 0.04825 -0.12316 0.39821 -0.17656 0.44939 150 4XX 0.02590 -0.00347 -0.04575 -0.01065 -0.00972 151 4YY -0.04249 0.00509 -0.01198 0.06699 -0.00404 152 4ZZ -0.00304 0.00291 0.03025 -0.02534 0.00650 153 4XY -0.00867 0.00006 0.00720 0.00826 0.00388 154 4XZ -0.01659 0.01594 0.00064 0.01698 0.00032 155 4YZ 0.01656 0.00078 -0.03193 0.02047 0.00164 156 14 C 1S 0.00198 -0.01293 0.00281 0.01213 -0.00019 157 2S -0.11423 0.03307 -0.12887 -0.04107 0.10628 158 2PX -0.23108 -0.04840 -0.16836 -0.16727 0.26652 159 2PY -0.13167 0.06488 0.05072 0.41343 -0.02429 160 2PZ -0.06917 -0.01642 -0.32638 0.02527 0.18633 161 3S 0.18752 0.09500 0.19779 0.35527 -0.56741 162 3PX 0.29150 0.16276 0.19881 0.18492 -0.64479 163 3PY 0.19187 0.15941 -0.08013 -0.65099 -0.13770 164 3PZ 0.04824 0.12347 0.39809 -0.17630 -0.44957 165 4XX 0.02590 0.00344 -0.04575 -0.01066 0.00972 166 4YY -0.04249 -0.00511 -0.01198 0.06699 0.00410 167 4ZZ -0.00304 -0.00289 0.03025 -0.02534 -0.00652 168 4XY 0.00867 0.00005 -0.00719 -0.00825 0.00388 169 4XZ -0.01659 -0.01593 0.00065 0.01698 -0.00030 170 4YZ -0.01656 0.00080 0.03192 -0.02047 0.00163 171 15 C 1S 0.00599 0.01830 -0.00772 -0.03561 0.00136 172 2S -0.00039 -0.01672 -0.11292 -0.01194 0.02283 173 2PX 0.13274 0.05900 0.04523 0.08705 -0.22535 174 2PY 0.07359 -0.02307 -0.04896 0.09957 -0.13441 175 2PZ -0.17307 0.04352 -0.01557 -0.15034 0.30851 176 3S -0.36130 -0.55550 -0.02626 0.02079 0.83491 177 3PX -0.31098 -0.17742 0.06056 -0.09283 0.38612 178 3PY -0.34974 -0.31715 -0.11499 0.14296 0.64239 179 3PZ 0.32701 -0.40898 -0.08001 0.45163 -0.49602 180 4XX -0.00667 -0.00632 -0.01333 0.01989 -0.02033 181 4YY 0.02938 0.00489 0.02531 -0.06019 0.02057 182 4ZZ -0.01004 0.00285 -0.04133 -0.00716 0.02899 183 4XY 0.01849 0.01629 0.02444 0.04367 -0.04532 184 4XZ -0.02354 0.00250 -0.03941 -0.03641 0.03768 185 4YZ -0.01382 0.00345 0.01430 -0.01995 0.00150 186 16 H 1S 0.04786 -0.02363 0.09594 -0.30258 -0.15364 187 2S -0.11651 0.09611 -0.20344 0.21734 -0.14552 188 3PX -0.00223 0.00861 -0.01167 -0.01290 -0.00242 189 3PY 0.00787 -0.00349 0.00287 -0.02097 -0.00664 190 3PZ 0.00438 0.00557 -0.00775 0.00092 0.00082 191 17 H 1S -0.00095 -0.05444 0.13999 -0.14133 -0.11093 192 2S -0.04541 -0.21549 -0.07429 0.01889 0.00048 193 3PX -0.00240 -0.00115 0.00361 -0.00720 0.00199 194 3PY 0.00123 -0.00363 -0.00672 0.00499 -0.00453 195 3PZ -0.00282 -0.00270 -0.00142 -0.00492 -0.00398 196 18 H 1S -0.00094 0.05453 0.13995 -0.14142 0.11083 197 2S -0.04543 0.21544 -0.07447 0.01892 -0.00046 198 3PX -0.00240 0.00116 0.00361 -0.00720 -0.00200 199 3PY -0.00123 -0.00362 0.00673 -0.00498 -0.00453 200 3PZ -0.00282 0.00270 -0.00142 -0.00492 0.00397 201 19 H 1S 0.04785 0.02368 0.09592 -0.30270 0.15350 202 2S -0.11648 -0.09626 -0.20335 0.21724 0.14570 203 3PX -0.00223 -0.00862 -0.01166 -0.01290 0.00241 204 3PY -0.00787 -0.00349 -0.00287 0.02097 -0.00662 205 3PZ 0.00438 -0.00558 -0.00775 0.00092 -0.00082 206 20 H 1S 0.11260 0.03707 -0.10580 -0.07277 0.05189 207 2S -0.10783 0.00162 0.07438 0.02996 -0.01737 208 3PX 0.01216 0.00303 0.00590 0.00855 -0.01997 209 3PY -0.00014 0.00592 0.00578 -0.02172 -0.00407 210 3PZ 0.00410 0.00400 0.00672 -0.00361 -0.01107 211 21 H 1S -0.01298 -0.01372 0.21177 -0.13133 -0.08515 212 2S -0.02169 0.02614 -0.09070 -0.07420 -0.05749 213 3PX 0.00669 0.01106 -0.00347 -0.01021 0.00382 214 3PY 0.01657 0.00223 -0.00848 -0.01151 -0.01067 215 3PZ 0.00131 0.00304 0.01067 -0.01189 -0.00235 216 22 H 1S 0.11260 -0.03716 -0.10577 -0.07273 -0.05195 217 2S -0.10784 -0.00156 0.07439 0.02993 0.01739 218 3PX 0.01216 -0.00303 0.00590 0.00854 0.01997 219 3PY 0.00014 0.00591 -0.00579 0.02172 -0.00406 220 3PZ 0.00410 -0.00399 0.00672 -0.00361 0.01107 221 23 H 1S -0.01298 0.01389 0.21176 -0.13139 0.08506 222 2S -0.02168 -0.02621 -0.09065 -0.07424 0.05742 223 3PX 0.00668 -0.01106 -0.00346 -0.01021 -0.00383 224 3PY -0.01658 0.00224 0.00848 0.01152 -0.01066 225 3PZ 0.00131 -0.00303 0.01067 -0.01189 0.00234 76 77 78 79 80 V V V V V Eigenvalues -- 0.57232 0.58066 0.60219 0.63131 0.64816 1 1 C 1S -0.00336 0.01858 0.01994 -0.00325 0.01513 2 2S -0.13865 0.10012 0.04433 -0.06334 0.07940 3 2PX -0.21859 0.39385 -0.01379 0.00857 0.20538 4 2PY -0.12241 -0.31582 0.12950 0.16335 -0.19442 5 2PZ -0.06282 0.14969 -0.07791 0.00494 0.13265 6 3S -0.10902 -0.25798 0.03496 0.43729 -0.11613 7 3PX 0.40395 -1.05904 0.00574 -0.00770 -0.65534 8 3PY 0.36243 0.39442 -0.26012 -0.46359 0.58543 9 3PZ 0.06769 -0.18901 0.04507 -0.13798 -0.37586 10 4XX -0.02321 -0.03306 0.00883 0.01655 -0.03690 11 4YY -0.03417 0.05784 0.02360 0.01819 0.04180 12 4ZZ 0.02958 -0.01570 0.02188 -0.03496 0.00345 13 4XY -0.04642 0.00473 0.00146 -0.00341 0.00319 14 4XZ -0.01679 0.00001 0.00435 -0.00944 -0.00178 15 4YZ 0.00507 0.01581 0.03336 -0.05302 0.01234 16 2 O 1S -0.00223 -0.00382 -0.00558 0.00434 -0.00851 17 2S -0.07712 0.08050 0.06491 -0.11931 -0.03770 18 2PX 0.02673 0.04618 -0.02645 0.04030 0.11067 19 2PY -0.02129 -0.07307 -0.00340 0.13272 -0.10647 20 2PZ -0.16117 0.08743 0.00540 -0.05895 -0.07188 21 3S 0.26351 0.21593 -0.11534 0.12995 0.56711 22 3PX 0.02893 -0.14966 0.02929 0.02761 -0.19696 23 3PY 0.05500 0.03361 0.05766 0.02568 0.07796 24 3PZ -0.00367 -0.21334 -0.00039 0.06254 -0.03825 25 4XX -0.03212 0.06531 0.00359 -0.04116 0.02862 26 4YY -0.00826 0.01144 0.01965 -0.03902 -0.02429 27 4ZZ -0.02333 0.02235 0.01930 -0.02867 -0.01784 28 4XY 0.01045 -0.03496 -0.00692 0.01691 -0.00407 29 4XZ -0.01624 0.05674 -0.01377 -0.00371 0.03043 30 4YZ 0.02535 -0.02777 0.00180 0.00791 -0.00797 31 3 C 1S -0.01149 0.00000 0.01247 -0.01129 0.00000 32 2S 0.05031 0.00000 -0.05021 0.01858 0.00000 33 2PX -0.00477 0.00000 0.04952 -0.02561 0.00000 34 2PY -0.00002 0.21376 -0.00001 0.00001 -0.10736 35 2PZ -0.36647 -0.00003 0.03774 -0.00632 0.00000 36 3S 0.01536 0.00002 -0.03984 0.00767 0.00001 37 3PX 0.19520 0.00005 -0.04556 0.07002 0.00001 38 3PY 0.00003 -0.46781 0.00002 -0.00003 0.14730 39 3PZ 1.24729 0.00014 -0.15682 0.22320 0.00001 40 4XX 0.04201 0.00001 0.01567 0.00244 0.00000 41 4YY -0.02497 0.00000 -0.01528 0.02812 0.00000 42 4ZZ -0.04522 -0.00001 0.01251 -0.04752 0.00000 43 4XY 0.00000 -0.01547 0.00000 0.00000 -0.02621 44 4XZ 0.02633 0.00000 -0.02061 0.01924 0.00000 45 4YZ 0.00000 -0.00007 0.00000 0.00000 -0.00654 46 4 C 1S -0.00335 -0.01858 0.01994 -0.00326 -0.01513 47 2S -0.13852 -0.10019 0.04433 -0.06333 -0.07942 48 2PX -0.21857 -0.39396 -0.01377 0.00855 -0.20539 49 2PY 0.12253 -0.31576 -0.12948 -0.16343 -0.19439 50 2PZ -0.06271 -0.14972 -0.07791 0.00495 -0.13266 51 3S -0.10950 0.25799 0.03491 0.43729 0.11613 52 3PX 0.40381 1.05926 0.00567 -0.00761 0.65537 53 3PY -0.36248 0.39426 0.26017 0.46367 0.58535 54 3PZ 0.06730 0.18905 0.04507 -0.13804 0.37591 55 4XX -0.02322 0.03306 0.00882 0.01656 0.03691 56 4YY -0.03415 -0.05786 0.02360 0.01817 -0.04181 57 4ZZ 0.02958 0.01571 0.02188 -0.03495 -0.00345 58 4XY 0.04642 0.00474 -0.00146 0.00341 0.00318 59 4XZ -0.01677 -0.00001 0.00435 -0.00944 0.00178 60 4YZ -0.00508 0.01580 -0.03337 0.05303 0.01234 61 5 H 1S -0.37036 -0.00005 0.10871 -0.23679 -0.00001 62 2S -0.53950 -0.00007 0.04852 -0.03785 0.00000 63 3PX -0.01006 0.00000 -0.00739 -0.00588 0.00000 64 3PY 0.00000 0.01139 0.00000 0.00000 -0.00338 65 3PZ 0.01144 0.00000 0.00526 -0.01708 0.00000 66 6 H 1S 0.00599 -0.00001 0.08290 -0.05901 0.00000 67 2S 0.04161 -0.00002 -0.07251 0.03737 -0.00001 68 3PX -0.00090 0.00000 0.00349 0.00076 0.00000 69 3PY 0.00000 -0.00247 0.00000 0.00000 0.00371 70 3PZ 0.03621 0.00001 -0.00923 0.01775 0.00000 71 7 O 1S -0.00223 0.00382 -0.00558 0.00434 0.00851 72 2S -0.07710 -0.08052 0.06492 -0.11933 0.03769 73 2PX 0.02674 -0.04619 -0.02644 0.04029 -0.11067 74 2PY 0.02132 -0.07306 0.00340 -0.13272 -0.10646 75 2PZ -0.16114 -0.08747 0.00540 -0.05895 0.07187 76 3S 0.26365 -0.21592 -0.11534 0.12995 -0.56710 77 3PX 0.02882 0.14969 0.02928 0.02762 0.19696 78 3PY -0.05502 0.03360 -0.05767 -0.02568 0.07796 79 3PZ -0.00373 0.21336 -0.00041 0.06255 0.03826 80 4XX -0.03210 -0.06533 0.00359 -0.04117 -0.02862 81 4YY -0.00825 -0.01143 0.01966 -0.03902 0.02429 82 4ZZ -0.02333 -0.02235 0.01930 -0.02868 0.01783 83 4XY -0.01044 -0.03496 0.00693 -0.01691 -0.00407 84 4XZ -0.01623 -0.05675 -0.01376 -0.00371 -0.03043 85 4YZ -0.02534 -0.02777 -0.00180 -0.00791 -0.00797 86 8 H 1S -0.01672 -0.14089 0.15227 -0.25524 -0.14689 87 2S 0.25656 0.02800 -0.15063 -0.23283 -0.00611 88 3PX 0.01589 0.00265 0.00167 -0.00729 0.00256 89 3PY -0.01898 -0.02081 0.01154 0.01150 -0.00726 90 3PZ -0.00007 -0.00212 -0.01464 0.02036 0.01114 91 9 H 1S -0.01677 0.14089 0.15225 -0.25519 0.14688 92 2S 0.25671 -0.02794 -0.15059 -0.23284 0.00614 93 3PX 0.01590 -0.00265 0.00167 -0.00729 -0.00256 94 3PY 0.01898 -0.02080 -0.01154 -0.01150 -0.00726 95 3PZ -0.00007 0.00212 -0.01464 0.02037 -0.01114 96 10 C 1S -0.01571 0.05194 0.02975 0.00047 -0.03883 97 2S -0.09473 0.01091 0.18499 0.03453 0.13785 98 2PX -0.31743 0.10479 -0.26114 -0.17699 -0.07944 99 2PY -0.18268 -0.13543 0.17564 -0.03292 0.18018 100 2PZ 0.05638 -0.01221 0.39608 0.07378 -0.02653 101 3S -0.01921 -0.81029 -0.39281 0.45916 -0.15223 102 3PX 0.23392 0.23297 0.30330 0.07463 0.00973 103 3PY 0.20621 0.29939 -0.17228 0.10417 -0.14879 104 3PZ 0.00243 0.92386 -0.35990 -0.39302 -0.13137 105 4XX 0.01179 -0.02865 -0.00622 0.02993 0.03112 106 4YY -0.03137 0.04014 0.04467 -0.00719 -0.04328 107 4ZZ -0.02346 0.03533 0.04947 0.00286 -0.01557 108 4XY -0.01907 -0.00411 -0.03712 0.00207 -0.00262 109 4XZ -0.02006 0.01943 0.06212 0.05236 -0.01038 110 4YZ -0.00739 0.00111 -0.01151 0.04281 -0.01837 111 11 C 1S -0.01569 -0.05194 0.02975 0.00048 0.03883 112 2S -0.09467 -0.01094 0.18498 0.03452 -0.13787 113 2PX -0.31753 -0.10486 -0.26116 -0.17698 0.07943 114 2PY 0.18283 -0.13543 -0.17564 0.03293 0.18018 115 2PZ 0.05638 0.01225 0.39607 0.07379 0.02655 116 3S -0.01949 0.81022 -0.39279 0.45912 0.15226 117 3PX 0.23404 -0.23288 0.30334 0.07465 -0.00972 118 3PY -0.20634 0.29950 0.17225 -0.10418 -0.14881 119 3PZ 0.00262 -0.92383 -0.35987 -0.39299 0.13133 120 4XX 0.01178 0.02865 -0.00622 0.02993 -0.03112 121 4YY -0.03134 -0.04015 0.04466 -0.00718 0.04328 122 4ZZ -0.02346 -0.03533 0.04947 0.00286 0.01557 123 4XY 0.01907 -0.00410 0.03712 -0.00208 -0.00262 124 4XZ -0.02004 -0.01943 0.06212 0.05236 0.01038 125 4YZ 0.00739 0.00111 0.01150 -0.04282 -0.01836 126 12 C 1S 0.01627 0.01077 -0.02945 0.00029 -0.01400 127 2S -0.07779 -0.10785 0.12837 0.16425 -0.03391 128 2PX -0.09634 -0.25202 0.11998 -0.23974 0.29786 129 2PY 0.17891 0.11590 0.02620 -0.24318 0.05261 130 2PZ 0.01610 -0.18813 0.05151 0.15813 0.26348 131 3S 0.20860 -0.74888 -0.19094 -0.71875 0.12355 132 3PX 0.17627 0.14343 -0.22017 0.21234 -0.45914 133 3PY -0.30727 0.33098 -0.30207 1.04503 -0.26259 134 3PZ -0.05208 -0.44099 0.17133 -0.41001 -0.29691 135 4XX -0.00737 0.01486 -0.02028 0.01098 0.01097 136 4YY 0.02041 -0.03115 0.04029 -0.02371 -0.03273 137 4ZZ 0.00310 -0.00810 -0.04075 0.02646 -0.00955 138 4XY 0.00709 -0.00486 0.01516 0.01629 -0.00846 139 4XZ 0.01821 -0.01807 -0.04352 -0.04582 -0.02355 140 4YZ -0.01060 -0.01487 0.01505 -0.02354 0.01602 141 13 C 1S -0.00225 0.00148 0.01202 0.00230 -0.03361 142 2S 0.04920 -0.12371 -0.05413 -0.07673 0.21708 143 2PX 0.17440 -0.03445 -0.10160 -0.22310 -0.07790 144 2PY -0.04488 0.05066 -0.15096 0.13713 -0.43732 145 2PZ 0.07225 -0.04502 -0.07657 -0.20990 -0.01073 146 3S 0.00196 0.53941 0.03420 -0.03593 -0.99184 147 3PX -0.21329 0.12754 0.16842 0.52008 0.15221 148 3PY 0.15270 -0.54489 0.22851 -0.49174 0.87646 149 3PZ -0.08170 0.20433 0.03743 0.57248 -0.02612 150 4XX -0.00547 -0.02301 -0.01137 0.00531 -0.01731 151 4YY 0.02348 0.01042 0.00377 -0.05240 -0.04545 152 4ZZ -0.00314 0.00082 0.01617 0.01534 0.02617 153 4XY -0.01674 0.01332 -0.03340 0.05279 -0.00907 154 4XZ 0.01204 0.01624 0.00405 -0.02447 -0.02492 155 4YZ -0.01894 0.00745 -0.02361 0.03401 -0.00838 156 14 C 1S -0.00225 -0.00148 0.01202 0.00229 0.03361 157 2S 0.04911 0.12371 -0.05414 -0.07667 -0.21708 158 2PX 0.17426 0.03448 -0.10159 -0.22308 0.07787 159 2PY 0.04486 0.05075 0.15096 -0.13704 -0.43734 160 2PZ 0.07213 0.04504 -0.07657 -0.20988 0.01070 161 3S 0.00233 -0.53934 0.03425 -0.03612 0.99185 162 3PX -0.21294 -0.12760 0.16841 0.52001 -0.15213 163 3PY -0.15255 -0.54506 -0.22850 0.49155 0.87647 164 3PZ -0.08145 -0.20442 0.03743 0.57245 0.02619 165 4XX -0.00548 0.02300 -0.01137 0.00531 0.01730 166 4YY 0.02347 -0.01040 0.00377 -0.05240 0.04545 167 4ZZ -0.00314 -0.00082 0.01617 0.01533 -0.02617 168 4XY 0.01673 0.01333 0.03340 -0.05279 -0.00907 169 4XZ 0.01204 -0.01622 0.00405 -0.02448 0.02492 170 4YZ 0.01893 0.00746 0.02361 -0.03401 -0.00837 171 15 C 1S 0.01627 -0.01078 -0.02944 0.00030 0.01400 172 2S -0.07781 0.10782 0.12835 0.16423 0.03391 173 2PX -0.09629 0.25205 0.11996 -0.23970 -0.29785 174 2PY -0.17887 0.11583 -0.02621 0.24315 0.05265 175 2PZ 0.01591 0.18811 0.05149 0.15816 -0.26348 176 3S 0.20811 0.74900 -0.19094 -0.71873 -0.12359 177 3PX 0.17614 -0.14337 -0.22012 0.21221 0.45911 178 3PY 0.30696 0.33115 0.30206 -1.04499 -0.26267 179 3PZ -0.05182 0.44109 0.17135 -0.41018 0.29689 180 4XX -0.00735 -0.01486 -0.02028 0.01098 -0.01097 181 4YY 0.02039 0.03115 0.04030 -0.02371 0.03273 182 4ZZ 0.00309 0.00809 -0.04076 0.02647 0.00955 183 4XY -0.00707 -0.00486 -0.01515 -0.01629 -0.00846 184 4XZ 0.01819 0.01806 -0.04352 -0.04581 0.02355 185 4YZ 0.01060 -0.01487 -0.01503 0.02353 0.01602 186 16 H 1S 0.12596 -0.04840 0.09916 -0.11137 -0.12335 187 2S 0.03197 -0.14478 0.05112 -0.41149 0.13723 188 3PX -0.00570 0.00597 0.00090 0.01466 -0.01019 189 3PY -0.00072 -0.01261 -0.00693 0.01172 -0.01860 190 3PZ -0.00233 -0.00539 0.00555 -0.01515 -0.01575 191 17 H 1S -0.02157 -0.14532 0.31791 -0.03933 0.11130 192 2S -0.00315 0.32156 -0.08572 0.14483 -0.06244 193 3PX -0.00396 0.00036 0.00565 0.01393 -0.00078 194 3PY -0.00634 -0.00070 0.01217 -0.00786 -0.00399 195 3PZ 0.00015 -0.01326 0.00816 -0.00269 0.00972 196 18 H 1S -0.02164 0.14532 0.31790 -0.03935 -0.11130 197 2S -0.00312 -0.32158 -0.08572 0.14486 0.06245 198 3PX -0.00396 -0.00036 0.00565 0.01393 0.00078 199 3PY 0.00634 -0.00070 -0.01217 0.00786 -0.00398 200 3PZ 0.00015 0.01326 0.00816 -0.00269 -0.00972 201 19 H 1S 0.12587 0.04839 0.09916 -0.11137 0.12335 202 2S 0.03190 0.14486 0.05112 -0.41150 -0.13725 203 3PX -0.00570 -0.00598 0.00090 0.01466 0.01019 204 3PY 0.00073 -0.01260 0.00693 -0.01172 -0.01860 205 3PZ -0.00233 0.00539 0.00555 -0.01515 0.01575 206 20 H 1S -0.02710 0.03340 0.07317 0.09074 0.08768 207 2S -0.00967 -0.18020 0.03596 0.19483 0.01683 208 3PX -0.01239 0.00161 -0.00140 0.00406 -0.01719 209 3PY -0.00391 -0.00143 -0.01259 0.02476 -0.01329 210 3PZ -0.00488 0.00312 0.00323 0.00922 -0.01355 211 21 H 1S 0.01059 -0.04805 0.14277 0.07946 0.00379 212 2S -0.03417 -0.15521 -0.06809 0.29180 0.13688 213 3PX -0.00856 0.01310 -0.00929 0.02660 -0.00478 214 3PY -0.01003 0.00105 -0.00855 0.01454 -0.00748 215 3PZ -0.00406 0.00201 -0.00871 0.01473 -0.00137 216 22 H 1S -0.02707 -0.03344 0.07317 0.09075 -0.08769 217 2S -0.00973 0.18023 0.03595 0.19489 -0.01681 218 3PX -0.01240 -0.00161 -0.00140 0.00406 0.01719 219 3PY 0.00392 -0.00142 0.01259 -0.02476 -0.01329 220 3PZ -0.00488 -0.00312 0.00323 0.00922 0.01355 221 23 H 1S 0.01054 0.04805 0.14277 0.07948 -0.00379 222 2S -0.03420 0.15517 -0.06809 0.29180 -0.13689 223 3PX -0.00856 -0.01311 -0.00929 0.02659 0.00478 224 3PY 0.01004 0.00106 0.00855 -0.01454 -0.00748 225 3PZ -0.00406 -0.00201 -0.00871 0.01472 0.00137 81 82 83 84 85 V V V V V Eigenvalues -- 0.65667 0.68539 0.69455 0.71990 0.73729 1 1 C 1S 0.00277 -0.00928 -0.00018 0.01415 0.00138 2 2S -0.12438 -0.00544 -0.28806 0.16437 -0.34122 3 2PX -0.16207 -0.23063 -0.08599 0.08956 -0.30234 4 2PY -0.20116 -0.04696 0.17269 -0.01573 -0.38164 5 2PZ 0.06811 0.00740 -0.23722 -0.16266 0.18285 6 3S 0.91988 0.38126 0.85574 -0.64308 1.87386 7 3PX 0.43096 0.78254 0.34327 -0.04301 0.91222 8 3PY 0.94774 0.23531 -0.49559 0.24259 1.18632 9 3PZ 0.26499 0.28524 0.49576 0.07847 0.11620 10 4XX -0.03521 0.01987 0.03851 -0.00510 -0.02583 11 4YY 0.03988 0.00527 -0.00930 0.01559 0.05480 12 4ZZ -0.00521 -0.01717 -0.04742 0.00801 -0.01550 13 4XY -0.00583 -0.00635 -0.04051 0.00834 -0.01396 14 4XZ 0.01744 0.01790 0.00583 0.00410 -0.00745 15 4YZ 0.00833 -0.01105 -0.00022 0.00006 -0.00271 16 2 O 1S -0.00215 0.00784 0.01322 -0.00328 0.00450 17 2S 0.07665 0.11211 -0.03164 -0.01194 0.05268 18 2PX -0.03437 -0.14305 -0.18745 0.06349 -0.06048 19 2PY -0.02390 0.08347 0.15198 0.02066 -0.00143 20 2PZ -0.02240 0.14644 0.09454 -0.01572 0.01260 21 3S -0.25747 -0.65359 -0.51148 0.13243 -0.42892 22 3PX 0.03238 0.16394 0.29329 -0.11287 0.16072 23 3PY -0.06719 -0.13614 -0.17981 -0.03571 -0.10642 24 3PZ 0.02721 -0.04006 0.03187 -0.07069 0.11763 25 4XX 0.02779 0.01917 -0.05773 0.01090 0.01457 26 4YY 0.00877 0.03633 -0.00368 -0.00704 -0.00696 27 4ZZ 0.01271 0.02500 0.01363 -0.01731 0.03157 28 4XY 0.00775 0.00114 0.01294 0.01068 0.01995 29 4XZ -0.00415 -0.00592 -0.03355 -0.00365 -0.02150 30 4YZ 0.01642 0.00657 0.00782 -0.01891 0.03854 31 3 C 1S 0.00000 0.00000 -0.00645 0.00901 0.00000 32 2S -0.00001 0.00001 -0.14861 -0.07086 0.00002 33 2PX 0.00000 0.00001 -0.02883 0.03414 0.00002 34 2PY -0.01867 0.15186 0.00001 0.00000 -0.04418 35 2PZ -0.00001 -0.00001 0.12547 -0.10126 -0.00002 36 3S 0.00001 -0.00003 0.32214 0.13550 -0.00002 37 3PX 0.00001 -0.00003 0.30021 -0.13697 -0.00007 38 3PY -0.01503 -0.32942 -0.00003 -0.00001 0.16140 39 3PZ 0.00002 0.00003 -0.19120 0.06412 0.00005 40 4XX 0.00000 0.00000 -0.00742 -0.03252 -0.00001 41 4YY 0.00000 0.00000 0.00693 -0.00548 0.00001 42 4ZZ 0.00000 0.00000 -0.01941 0.05125 0.00000 43 4XY -0.00366 0.01209 0.00000 0.00000 0.01777 44 4XZ 0.00000 0.00000 0.04776 -0.00290 0.00000 45 4YZ 0.00107 0.01587 0.00000 0.00000 -0.00855 46 4 C 1S -0.00277 0.00928 -0.00019 0.01415 -0.00138 47 2S 0.12436 0.00549 -0.28804 0.16435 0.34125 48 2PX 0.16206 0.23063 -0.08593 0.08953 0.30234 49 2PY -0.20113 -0.04692 -0.17272 0.01573 -0.38166 50 2PZ -0.06811 -0.00733 -0.23722 -0.16260 -0.18282 51 3S -0.91993 -0.38141 0.85557 -0.64315 -1.87384 52 3PX -0.43092 -0.78261 0.34308 -0.04303 -0.91227 53 3PY 0.94768 0.23524 0.49576 -0.24241 1.18642 54 3PZ -0.26491 -0.28535 0.49572 0.07827 -0.11619 55 4XX 0.03520 -0.01988 0.03851 -0.00510 0.02582 56 4YY -0.03989 -0.00527 -0.00931 0.01559 -0.05479 57 4ZZ 0.00521 0.01719 -0.04742 0.00801 0.01550 58 4XY -0.00583 -0.00635 0.04051 -0.00834 -0.01395 59 4XZ -0.01744 -0.01790 0.00583 0.00410 0.00746 60 4YZ 0.00832 -0.01105 0.00022 -0.00006 -0.00272 61 5 H 1S 0.00000 0.00000 -0.12359 0.20689 0.00000 62 2S -0.00002 -0.00003 0.12665 -0.18936 -0.00004 63 3PX 0.00000 0.00000 0.02248 0.00923 0.00000 64 3PY 0.00144 0.01948 0.00000 0.00000 -0.00696 65 3PZ 0.00000 0.00000 -0.01108 0.02302 0.00000 66 6 H 1S 0.00000 0.00002 -0.21728 -0.01174 -0.00003 67 2S 0.00000 0.00002 -0.19897 0.12449 0.00009 68 3PX 0.00000 0.00000 -0.00316 -0.00477 0.00000 69 3PY -0.00154 -0.01181 0.00000 0.00000 0.00444 70 3PZ 0.00000 0.00000 0.00587 -0.00924 0.00000 71 7 O 1S 0.00215 -0.00784 0.01322 -0.00328 -0.00450 72 2S -0.07665 -0.11211 -0.03167 -0.01195 -0.05269 73 2PX 0.03437 0.14309 -0.18741 0.06348 0.06048 74 2PY -0.02388 0.08351 -0.15197 -0.02066 -0.00145 75 2PZ 0.02239 -0.14647 0.09450 -0.01572 -0.01261 76 3S 0.25748 0.65373 -0.51134 0.13246 0.42895 77 3PX -0.03239 -0.16401 0.29327 -0.11287 -0.16071 78 3PY -0.06719 -0.13618 0.17976 0.03570 -0.10641 79 3PZ -0.02721 0.04005 0.03189 -0.07067 -0.11764 80 4XX -0.02779 -0.01916 -0.05774 0.01090 -0.01456 81 4YY -0.00877 -0.03634 -0.00368 -0.00704 0.00695 82 4ZZ -0.01271 -0.02500 0.01362 -0.01731 -0.03157 83 4XY 0.00776 0.00114 -0.01293 -0.01068 0.01995 84 4XZ 0.00415 0.00592 -0.03355 -0.00366 0.02151 85 4YZ 0.01642 0.00657 -0.00782 0.01891 0.03854 86 8 H 1S -0.12741 0.09580 -0.00228 0.06073 -0.02423 87 2S -0.37408 -0.24294 -0.09231 0.19648 -0.27082 88 3PX -0.01170 -0.00349 0.01163 -0.00128 -0.02289 89 3PY -0.00280 0.00599 0.01553 -0.00519 0.00256 90 3PZ 0.00612 -0.01717 0.01350 0.00723 0.00563 91 9 H 1S 0.12743 -0.09581 -0.00230 0.06073 0.02423 92 2S 0.37415 0.24295 -0.09222 0.19663 0.27080 93 3PX 0.01171 0.00349 0.01163 -0.00128 0.02289 94 3PY -0.00280 0.00599 -0.01552 0.00519 0.00256 95 3PZ -0.00613 0.01717 0.01350 0.00723 -0.00564 96 10 C 1S -0.04541 0.01615 0.00071 0.00059 0.00910 97 2S 0.11208 0.06960 -0.04297 -0.09756 0.01881 98 2PX 0.13648 0.41765 0.00518 0.15026 -0.30958 99 2PY 0.16871 -0.07228 -0.05108 -0.00043 -0.19553 100 2PZ -0.17877 -0.35384 -0.12512 -0.07037 0.04553 101 3S -0.38219 -0.36810 -0.04007 -0.28494 0.17878 102 3PX -0.32175 -0.66091 0.13784 -0.28993 0.55485 103 3PY -0.34596 -0.35646 -0.05329 0.06697 0.05169 104 3PZ 0.19813 0.77146 0.29283 0.32971 -0.47066 105 4XX 0.01138 -0.00935 0.00682 0.00069 -0.00644 106 4YY -0.03741 0.00891 -0.00549 -0.01495 0.02597 107 4ZZ -0.01960 0.01807 0.00715 -0.00410 0.00741 108 4XY -0.00352 -0.00850 0.00441 0.00146 -0.00815 109 4XZ -0.05893 0.00008 -0.02222 -0.00887 0.00714 110 4YZ 0.00468 -0.00589 -0.05140 -0.04177 -0.02165 111 11 C 1S 0.04541 -0.01615 0.00070 0.00059 -0.00910 112 2S -0.11210 -0.06959 -0.04299 -0.09756 -0.01880 113 2PX -0.13646 -0.41765 0.00509 0.15027 0.30957 114 2PY 0.16871 -0.07230 0.05106 0.00043 -0.19552 115 2PZ 0.17878 0.35386 -0.12502 -0.07037 -0.04555 116 3S 0.38209 0.36811 -0.03998 -0.28491 -0.17900 117 3PX 0.32175 0.66086 0.13800 -0.28995 -0.55482 118 3PY -0.34598 -0.35644 0.05317 -0.06700 0.05160 119 3PZ -0.19811 -0.77155 0.29260 0.32967 0.47074 120 4XX -0.01139 0.00935 0.00682 0.00069 0.00644 121 4YY 0.03741 -0.00890 -0.00550 -0.01496 -0.02597 122 4ZZ 0.01960 -0.01807 0.00716 -0.00409 -0.00742 123 4XY -0.00352 -0.00850 -0.00441 -0.00146 -0.00814 124 4XZ 0.05892 -0.00007 -0.02222 -0.00887 -0.00715 125 4YZ 0.00468 -0.00590 0.05140 0.04177 -0.02165 126 12 C 1S -0.02462 -0.01106 0.01456 -0.00722 -0.00484 127 2S 0.21706 0.02701 -0.15523 0.16996 0.08563 128 2PX -0.12776 0.00673 0.08939 -0.58624 -0.26847 129 2PY -0.18053 0.01582 0.22946 0.08905 0.13850 130 2PZ 0.18076 -0.04838 -0.02739 -0.03124 0.23171 131 3S -0.84341 -0.40546 0.35220 -0.51530 0.09322 132 3PX 0.22313 -0.06806 -0.59851 1.28163 0.54103 133 3PY 0.59200 0.03198 -0.48180 -0.27337 -0.42551 134 3PZ 0.07667 0.43050 0.16814 0.46112 -0.01966 135 4XX -0.00128 0.00277 -0.01205 -0.02170 0.01966 136 4YY -0.02872 -0.01721 0.01525 0.04880 -0.02818 137 4ZZ 0.01404 -0.00071 -0.00545 -0.01155 0.01149 138 4XY -0.01000 0.01999 -0.01519 -0.00253 0.02230 139 4XZ -0.05559 -0.02779 -0.00115 -0.00950 0.01149 140 4YZ -0.01427 0.02238 -0.00029 -0.01273 0.01253 141 13 C 1S 0.02432 -0.01045 0.00064 0.02418 -0.00221 142 2S -0.33108 0.11009 -0.05285 -0.13158 0.01610 143 2PX -0.31283 0.01279 -0.16359 -0.10529 0.14536 144 2PY 0.28750 -0.36656 0.10400 -0.28234 -0.06770 145 2PZ -0.23354 -0.01793 0.22559 -0.11010 0.04165 146 3S 1.11924 -0.43797 -0.36134 0.96956 -0.02949 147 3PX 1.05159 -0.06662 0.28208 0.30303 -0.54325 148 3PY -0.87915 1.13548 -0.23104 0.67040 0.53707 149 3PZ 0.81862 -0.09178 -0.57255 0.32589 -0.21663 150 4XX -0.01905 0.02849 0.01134 0.04958 0.02362 151 4YY 0.02280 -0.03564 -0.02832 0.01066 -0.00909 152 4ZZ -0.01131 0.00716 -0.00994 -0.01029 -0.01454 153 4XY 0.00440 -0.00371 -0.06265 -0.02561 0.00016 154 4XZ -0.01112 0.01305 -0.03750 0.02981 0.01288 155 4YZ 0.00677 0.00312 0.02856 0.02824 0.00707 156 14 C 1S -0.02432 0.01045 0.00064 0.02418 0.00221 157 2S 0.33108 -0.11008 -0.05287 -0.13158 -0.01611 158 2PX 0.31288 -0.01280 -0.16359 -0.10523 -0.14538 159 2PY 0.28750 -0.36652 -0.10410 0.28235 -0.06763 160 2PZ 0.23357 0.01783 0.22559 -0.11007 -0.04167 161 3S -1.11918 0.43807 -0.36125 0.96954 0.02967 162 3PX -1.05171 0.06668 0.28204 0.30284 0.54336 163 3PY -0.87912 1.13540 0.23134 -0.67043 0.53689 164 3PZ -0.81874 0.09202 -0.57255 0.32579 0.21667 165 4XX 0.01905 -0.02849 0.01134 0.04959 -0.02361 166 4YY -0.02280 0.03565 -0.02832 0.01066 0.00909 167 4ZZ 0.01131 -0.00716 -0.00995 -0.01029 0.01454 168 4XY 0.00440 -0.00373 0.06265 0.02560 0.00016 169 4XZ 0.01113 -0.01305 -0.03750 0.02981 -0.01287 170 4YZ 0.00678 0.00313 -0.02856 -0.02824 0.00706 171 15 C 1S 0.02462 0.01105 0.01456 -0.00722 0.00484 172 2S -0.21708 -0.02695 -0.15525 0.16998 -0.08558 173 2PX 0.12778 -0.00677 0.08935 -0.58626 0.26846 174 2PY -0.18055 0.01589 -0.22945 -0.08903 0.13850 175 2PZ -0.18083 0.04838 -0.02738 -0.03122 -0.23181 176 3S 0.84349 0.40531 0.35239 -0.51527 -0.09327 177 3PX -0.22310 0.06824 -0.59842 1.28163 -0.54095 178 3PY 0.59217 0.03186 0.48183 0.27333 -0.42537 179 3PZ -0.07648 -0.43051 0.16804 0.46109 0.01995 180 4XX 0.00127 -0.00276 -0.01205 -0.02169 -0.01967 181 4YY 0.02873 0.01720 0.01526 0.04879 0.02818 182 4ZZ -0.01404 0.00072 -0.00545 -0.01155 -0.01148 183 4XY -0.01000 0.01999 0.01520 0.00253 0.02230 184 4XZ 0.05560 0.02779 -0.00114 -0.00950 -0.01148 185 4YZ -0.01427 0.02238 0.00029 0.01274 0.01254 186 16 H 1S -0.07861 -0.13568 0.06410 0.09799 -0.14834 187 2S -0.06075 0.05862 0.15331 0.03178 0.22238 188 3PX 0.01320 -0.00617 -0.00145 -0.00093 0.02049 189 3PY -0.00078 -0.01489 -0.01412 -0.00276 -0.02424 190 3PZ -0.00722 0.00364 -0.00284 -0.00177 -0.00094 191 17 H 1S 0.18079 -0.05538 0.04084 0.02405 -0.10408 192 2S -0.15881 0.24298 -0.23631 -0.12827 0.01993 193 3PX 0.01048 0.00479 -0.00070 -0.00823 -0.00702 194 3PY 0.00277 -0.00777 0.00151 0.01025 -0.01840 195 3PZ 0.00501 -0.01025 0.01232 -0.00025 0.00645 196 18 H 1S -0.18080 0.05536 0.04085 0.02405 0.10407 197 2S 0.15880 -0.24292 -0.23639 -0.12828 -0.01994 198 3PX -0.01048 -0.00479 -0.00070 -0.00823 0.00702 199 3PY 0.00277 -0.00777 -0.00151 -0.01025 -0.01840 200 3PZ -0.00501 0.01025 0.01232 -0.00025 -0.00646 201 19 H 1S 0.07863 0.13565 0.06414 0.09799 0.14835 202 2S 0.06081 -0.05866 0.15330 0.03181 -0.22233 203 3PX -0.01320 0.00617 -0.00145 -0.00093 -0.02049 204 3PY -0.00078 -0.01489 0.01411 0.00277 -0.02423 205 3PZ 0.00722 -0.00364 -0.00283 -0.00177 0.00093 206 20 H 1S -0.14603 0.06628 0.28390 0.23461 0.00722 207 2S -0.30455 0.21442 0.03664 -0.15801 0.29244 208 3PX -0.00487 0.00658 0.02088 -0.03606 0.02260 209 3PY -0.00069 -0.00107 -0.01844 -0.01324 0.00278 210 3PZ -0.00501 0.00585 0.00126 -0.01950 0.02159 211 21 H 1S -0.11358 0.09186 -0.08911 -0.00920 0.15850 212 2S -0.32299 0.21584 -0.08656 0.06430 0.14562 213 3PX -0.01852 0.00383 0.00273 -0.00650 -0.00025 214 3PY -0.00191 -0.00938 0.02352 -0.00870 0.00410 215 3PZ -0.00845 0.00214 -0.02394 -0.01113 -0.00611 216 22 H 1S 0.14602 -0.06634 0.28388 0.23461 -0.00719 217 2S 0.30454 -0.21442 0.03661 -0.15797 -0.29246 218 3PX 0.00487 -0.00658 0.02089 -0.03605 -0.02260 219 3PY -0.00069 -0.00108 0.01844 0.01324 0.00279 220 3PZ 0.00501 -0.00585 0.00126 -0.01950 -0.02159 221 23 H 1S 0.11358 -0.09183 -0.08912 -0.00918 -0.15850 222 2S 0.32292 -0.21581 -0.08661 0.06432 -0.14564 223 3PX 0.01851 -0.00383 0.00273 -0.00650 0.00025 224 3PY -0.00191 -0.00938 -0.02352 0.00870 0.00410 225 3PZ 0.00845 -0.00214 -0.02394 -0.01113 0.00611 86 87 88 89 90 V V V V V Eigenvalues -- 0.76394 0.76608 0.78926 0.80246 0.82112 1 1 C 1S 0.01273 -0.00700 0.00400 0.01150 0.00650 2 2S -0.01564 0.13630 -0.04130 0.10662 0.19312 3 2PX -0.06046 -0.02686 -0.14401 0.20181 0.26732 4 2PY -0.05504 0.16827 -0.45424 0.03809 0.04377 5 2PZ 0.00438 0.30515 -0.16511 0.04449 -0.05398 6 3S -0.14872 0.40409 0.97502 -0.11957 -0.39560 7 3PX -0.04063 -0.13645 0.62897 -0.34404 -0.42296 8 3PY 0.27716 -0.59891 1.84153 -0.09232 -0.04338 9 3PZ 0.06975 -0.43827 0.36772 -0.18578 -0.04125 10 4XX 0.00018 -0.03745 -0.01661 -0.00727 0.00284 11 4YY -0.00623 0.04754 0.06069 0.01231 0.02542 12 4ZZ 0.03211 0.00155 -0.03556 0.02667 -0.01141 13 4XY 0.04592 -0.04404 -0.01484 -0.02626 -0.03713 14 4XZ 0.05686 -0.00279 -0.02092 0.03240 -0.01821 15 4YZ 0.05569 0.00191 -0.03438 -0.02255 -0.04488 16 2 O 1S -0.00457 0.00216 -0.00358 0.00460 0.00147 17 2S -0.14846 0.09005 -0.00506 -0.16228 -0.05587 18 2PX -0.16087 0.04051 0.02039 -0.17149 0.02354 19 2PY -0.13971 0.07438 0.02972 0.08641 0.09178 20 2PZ -0.07072 0.03763 -0.01326 -0.03377 -0.07330 21 3S 0.33124 -0.06055 -0.06049 0.30996 0.26595 22 3PX -0.01626 0.03845 -0.08237 0.18465 -0.17196 23 3PY 0.08791 0.09323 -0.14713 -0.09372 -0.04694 24 3PZ 0.12315 -0.00136 -0.02042 -0.06547 0.14308 25 4XX -0.04337 0.05477 0.00826 0.01385 0.00473 26 4YY -0.02873 0.01306 -0.03823 -0.08778 -0.05984 27 4ZZ -0.06204 0.02149 0.00598 -0.07075 0.00987 28 4XY -0.02297 0.02553 0.03433 0.03104 0.00647 29 4XZ -0.02191 0.03430 -0.00220 0.01972 0.04767 30 4YZ -0.02120 0.02914 0.00646 -0.02365 0.03002 31 3 C 1S -0.04761 0.00758 0.00000 -0.04480 -0.01738 32 2S -0.05502 0.36671 0.00002 0.18747 0.32756 33 2PX -0.17212 0.06668 -0.00002 0.44146 -0.33358 34 2PY -0.00002 0.00001 -0.01049 0.00001 -0.00002 35 2PZ 0.39321 -0.11360 0.00002 -0.29031 0.50395 36 3S 0.16225 -0.74464 -0.00005 -0.27619 -0.58451 37 3PX 0.87459 -0.45887 0.00004 -1.05033 0.69406 38 3PY 0.00004 -0.00003 -0.04227 -0.00001 0.00005 39 3PZ -0.80142 0.24013 -0.00002 0.52508 -1.42240 40 4XX -0.04617 -0.02329 0.00001 -0.22263 0.03231 41 4YY -0.04772 0.07264 0.00000 0.06948 0.09173 42 4ZZ -0.03263 0.00791 0.00000 0.07983 -0.12182 43 4XY 0.00000 0.00000 0.00815 0.00000 0.00000 44 4XZ 0.05605 -0.02380 0.00000 0.03503 -0.03213 45 4YZ 0.00000 0.00000 0.01239 0.00000 0.00001 46 4 C 1S 0.01273 -0.00701 -0.00400 0.01150 0.00650 47 2S -0.01569 0.13623 0.04129 0.10658 0.19307 48 2PX -0.06048 -0.02693 0.14398 0.20180 0.26731 49 2PY 0.05507 -0.16816 -0.45424 -0.03812 -0.04377 50 2PZ 0.00444 0.30506 0.16511 0.04454 -0.05389 51 3S -0.14862 0.40482 -0.97499 -0.11953 -0.39557 52 3PX -0.04067 -0.13604 -0.62894 -0.34403 -0.42299 53 3PY -0.27718 0.59828 1.84154 0.09245 0.04354 54 3PZ 0.06956 -0.43776 -0.36758 -0.18593 -0.04160 55 4XX 0.00017 -0.03745 0.01660 -0.00727 0.00284 56 4YY -0.00622 0.04756 -0.06069 0.01230 0.02542 57 4ZZ 0.03210 0.00154 0.03557 0.02668 -0.01141 58 4XY -0.04593 0.04404 -0.01483 0.02625 0.03713 59 4XZ 0.05685 -0.00279 0.02091 0.03240 -0.01820 60 4YZ -0.05570 -0.00190 -0.03440 0.02254 0.04488 61 5 H 1S -0.25559 0.05347 -0.00001 0.13389 -0.41458 62 2S 0.59123 -0.06117 0.00003 -0.63524 1.52088 63 3PX 0.03635 -0.01835 0.00000 0.00921 0.00096 64 3PY 0.00000 0.00000 0.00465 0.00000 0.00000 65 3PZ -0.05701 0.00595 0.00000 0.01938 -0.08223 66 6 H 1S -0.42835 0.02840 0.00002 -0.83961 0.07878 67 2S -0.44380 0.55574 -0.00003 1.57334 -0.66529 68 3PX -0.00588 -0.01630 0.00000 -0.10743 0.02663 69 3PY 0.00000 0.00000 0.00294 0.00000 0.00000 70 3PZ -0.00128 -0.00073 0.00000 -0.00293 -0.02383 71 7 O 1S -0.00457 0.00216 0.00358 0.00460 0.00147 72 2S -0.14845 0.09008 0.00509 -0.16228 -0.05589 73 2PX -0.16086 0.04048 -0.02037 -0.17150 0.02353 74 2PY 0.13972 -0.07439 0.02975 -0.08640 -0.09179 75 2PZ -0.07071 0.03762 0.01327 -0.03378 -0.07329 76 3S 0.33126 -0.06080 0.06048 0.30996 0.26604 77 3PX -0.01629 0.03855 0.08234 0.18465 -0.17198 78 3PY -0.08792 -0.09316 -0.14716 0.09371 0.04693 79 3PZ 0.12314 -0.00134 0.02042 -0.06546 0.14308 80 4XX -0.04337 0.05477 -0.00825 0.01385 0.00472 81 4YY -0.02873 0.01307 0.03824 -0.08778 -0.05984 82 4ZZ -0.06203 0.02150 -0.00597 -0.07075 0.00985 83 4XY 0.02298 -0.02555 0.03433 -0.03104 -0.00647 84 4XZ -0.02191 0.03429 0.00220 0.01971 0.04767 85 4YZ 0.02120 -0.02915 0.00646 0.02365 -0.03003 86 8 H 1S 0.34856 -0.09221 0.17384 -0.03132 -0.14352 87 2S -0.15249 -0.33696 -0.88382 -0.09179 0.24502 88 3PX -0.02528 0.02485 -0.01240 -0.00260 0.00989 89 3PY -0.00612 0.01707 0.03184 0.00040 0.00034 90 3PZ -0.02281 -0.02719 -0.03248 -0.01298 0.00007 91 9 H 1S 0.34856 -0.09222 -0.17384 -0.03135 -0.14353 92 2S -0.15238 -0.33733 0.88386 -0.09165 0.24527 93 3PX -0.02528 0.02484 0.01240 -0.00259 0.00990 94 3PY 0.00613 -0.01708 0.03184 -0.00039 -0.00034 95 3PZ -0.02281 -0.02720 0.03248 -0.01298 0.00007 96 10 C 1S -0.01860 -0.02136 0.02119 0.00665 -0.00839 97 2S 0.14115 0.26847 -0.05385 -0.11261 0.05703 98 2PX -0.10003 -0.10775 0.01998 -0.04271 0.03357 99 2PY -0.15704 -0.20705 0.21211 0.03420 -0.13840 100 2PZ 0.05195 -0.17080 -0.04622 0.04014 0.19597 101 3S -0.33279 -1.34044 -0.65413 0.12656 -0.58251 102 3PX -0.00997 0.32383 -0.07587 0.05135 -0.04482 103 3PY 0.43054 0.61427 -0.86160 -0.06288 0.27278 104 3PZ -0.25694 0.45950 0.78138 0.00037 -0.17407 105 4XX 0.01385 0.03386 0.00738 0.00228 0.03122 106 4YY -0.01204 -0.00050 -0.03374 -0.01028 -0.00279 107 4ZZ -0.00712 -0.03973 0.02881 0.00004 -0.03577 108 4XY -0.00268 -0.03456 -0.00074 -0.00871 -0.00873 109 4XZ -0.01760 0.00256 0.01942 0.01113 -0.00676 110 4YZ 0.03118 -0.05522 -0.00450 -0.00172 0.00447 111 11 C 1S -0.01861 -0.02136 -0.02119 0.00664 -0.00839 112 2S 0.14116 0.26846 0.05387 -0.11260 0.05709 113 2PX -0.10001 -0.10781 -0.01998 -0.04273 0.03361 114 2PY 0.15705 0.20710 0.21213 -0.03417 0.13829 115 2PZ 0.05195 -0.17080 0.04623 0.04014 0.19603 116 3S -0.33281 -1.34048 0.65396 0.12656 -0.58274 117 3PX -0.01003 0.32395 0.07589 0.05136 -0.04495 118 3PY -0.43055 -0.61427 -0.86159 0.06274 -0.27269 119 3PZ -0.25698 0.45954 -0.78139 0.00036 -0.17418 120 4XX 0.01385 0.03387 -0.00737 0.00228 0.03123 121 4YY -0.01203 -0.00050 0.03375 -0.01028 -0.00280 122 4ZZ -0.00712 -0.03972 -0.02882 0.00004 -0.03577 123 4XY 0.00268 0.03456 -0.00074 0.00871 0.00873 124 4XZ -0.01760 0.00257 -0.01942 0.01113 -0.00675 125 4YZ -0.03117 0.05523 -0.00449 0.00173 -0.00447 126 12 C 1S 0.01034 0.00600 0.01464 -0.00234 0.00460 127 2S 0.09691 -0.00404 -0.10215 0.03696 -0.07971 128 2PX -0.09401 0.03018 0.25240 0.04551 -0.03330 129 2PY -0.25842 0.02122 0.06321 0.07626 0.27385 130 2PZ -0.21436 -0.53081 -0.17621 0.07366 -0.01169 131 3S -0.27607 0.49276 0.28090 -0.13426 -0.01519 132 3PX 0.35757 0.17955 -1.02868 0.00153 0.15250 133 3PY 0.78541 -0.33369 0.03642 -0.22387 -0.52956 134 3PZ 0.36073 1.39436 0.18863 -0.04125 0.32775 135 4XX -0.00837 -0.01767 0.02593 -0.00217 -0.00067 136 4YY 0.02305 0.00692 -0.02842 0.00012 -0.00383 137 4ZZ 0.00715 0.03413 0.00887 -0.00287 0.00087 138 4XY 0.00071 0.00287 0.01839 0.00784 0.00652 139 4XZ 0.01881 0.01146 0.01506 0.00171 -0.00581 140 4YZ -0.01456 -0.04941 0.00063 0.00235 0.01114 141 13 C 1S 0.00616 0.01403 0.00287 -0.00798 -0.00566 142 2S 0.07212 0.02924 -0.03704 -0.06258 -0.21548 143 2PX -0.07356 -0.08383 -0.01011 0.11643 0.18124 144 2PY -0.03893 -0.13593 0.19699 -0.01115 -0.04716 145 2PZ -0.03377 0.03626 0.40554 -0.05192 -0.07381 146 3S 0.18858 0.34537 0.17893 0.24919 0.72536 147 3PX 0.38272 0.37094 -0.11438 -0.31104 -0.45638 148 3PY -0.01189 0.30497 -0.84236 0.16790 0.39979 149 3PZ 0.25601 -0.11167 -1.34003 0.07533 -0.00749 150 4XX 0.00829 0.00068 -0.06330 -0.00340 0.00624 151 4YY 0.00450 0.01315 0.01638 0.00707 -0.00216 152 4ZZ 0.01405 0.02462 0.04819 -0.01836 -0.02659 153 4XY 0.03582 0.00116 0.00732 -0.00036 -0.04087 154 4XZ 0.01817 0.00842 0.00656 0.01244 0.02396 155 4YZ 0.01717 0.01299 -0.02205 -0.01962 -0.02432 156 14 C 1S 0.00616 0.01403 -0.00286 -0.00798 -0.00567 157 2S 0.07213 0.02921 0.03704 -0.06256 -0.21544 158 2PX -0.07355 -0.08383 0.01012 0.11647 0.18134 159 2PY 0.03892 0.13597 0.19703 0.01113 0.04707 160 2PZ -0.03376 0.03627 -0.40553 -0.05194 -0.07387 161 3S 0.18858 0.34546 -0.17889 0.24916 0.72525 162 3PX 0.38269 0.37097 0.11433 -0.31120 -0.45681 163 3PY 0.01194 -0.30520 -0.84250 -0.16778 -0.39939 164 3PZ 0.25595 -0.11167 1.33997 0.07537 -0.00740 165 4XX 0.00828 0.00069 0.06330 -0.00340 0.00624 166 4YY 0.00451 0.01315 -0.01638 0.00707 -0.00216 167 4ZZ 0.01404 0.02462 -0.04819 -0.01837 -0.02659 168 4XY -0.03582 -0.00116 0.00731 0.00036 0.04087 169 4XZ 0.01817 0.00843 -0.00656 0.01244 0.02396 170 4YZ -0.01717 -0.01299 -0.02205 0.01962 0.02432 171 15 C 1S 0.01034 0.00600 -0.01464 -0.00234 0.00461 172 2S 0.09693 -0.00402 0.10216 0.03698 -0.07974 173 2PX -0.09398 0.03012 -0.25239 0.04550 -0.03325 174 2PY 0.25844 -0.02118 0.06319 -0.07630 -0.27390 175 2PZ -0.21432 -0.53081 0.17616 0.07369 -0.01172 176 3S -0.27607 0.49257 -0.28085 -0.13429 -0.01497 177 3PX 0.35744 0.17978 1.02869 0.00148 0.15224 178 3PY -0.78543 0.33356 0.03647 0.22395 0.52963 179 3PZ 0.36063 1.39447 -0.18844 -0.04136 0.32762 180 4XX -0.00836 -0.01767 -0.02593 -0.00217 -0.00066 181 4YY 0.02304 0.00691 0.02842 0.00011 -0.00384 182 4ZZ 0.00715 0.03414 -0.00887 -0.00287 0.00088 183 4XY -0.00072 -0.00287 0.01839 -0.00784 -0.00651 184 4XZ 0.01881 0.01147 -0.01506 0.00171 -0.00581 185 4YZ 0.01456 0.04940 0.00064 -0.00236 -0.01114 186 16 H 1S 0.10435 0.08116 0.00947 -0.02633 -0.05945 187 2S -0.43525 0.12241 0.08962 0.15470 0.31385 188 3PX -0.00251 -0.00008 0.00810 0.00139 -0.00110 189 3PY 0.03118 -0.00176 -0.00635 -0.01104 -0.02645 190 3PZ -0.00145 -0.01053 -0.00746 0.00173 -0.00188 191 17 H 1S -0.15642 0.00602 -0.02786 0.06706 -0.05874 192 2S 0.39154 -0.03402 0.58786 -0.09544 0.27252 193 3PX -0.00420 0.00800 0.00041 0.00505 0.00191 194 3PY -0.01138 -0.00290 -0.00773 0.00087 -0.01742 195 3PZ -0.02323 -0.01565 -0.01974 0.00840 -0.03047 196 18 H 1S -0.15642 0.00600 0.02784 0.06705 -0.05872 197 2S 0.39151 -0.03393 -0.58786 -0.09548 0.27245 198 3PX -0.00420 0.00800 -0.00041 0.00506 0.00192 199 3PY 0.01138 0.00290 -0.00773 -0.00087 0.01742 200 3PZ -0.02323 -0.01565 0.01974 0.00841 -0.03047 201 19 H 1S 0.10433 0.08114 -0.00948 -0.02635 -0.05945 202 2S -0.43522 0.12242 -0.08958 0.15478 0.31394 203 3PX -0.00251 -0.00008 -0.00810 0.00140 -0.00110 204 3PY -0.03118 0.00177 -0.00635 0.01104 0.02645 205 3PZ -0.00146 -0.01053 0.00746 0.00174 -0.00189 206 20 H 1S 0.00380 0.09426 0.19433 -0.12388 -0.06527 207 2S 0.19905 0.11688 -0.50995 -0.18599 -0.43236 208 3PX 0.00280 0.00658 -0.03441 -0.01046 -0.02421 209 3PY 0.00475 -0.01951 -0.00282 0.00102 -0.01209 210 3PZ 0.00413 0.00804 -0.00819 -0.00621 -0.01248 211 21 H 1S 0.05199 0.11395 -0.21451 -0.05446 -0.08916 212 2S 0.16128 -0.11450 0.72353 -0.03347 -0.18399 213 3PX -0.00502 -0.01372 0.01725 -0.00528 -0.01530 214 3PY 0.00591 0.01259 0.01778 -0.01140 -0.01206 215 3PZ -0.00438 -0.02701 0.03862 0.01328 0.00868 216 22 H 1S 0.00380 0.09426 -0.19434 -0.12389 -0.06525 217 2S 0.19903 0.11692 0.50996 -0.18592 -0.43223 218 3PX 0.00280 0.00658 0.03441 -0.01046 -0.02421 219 3PY -0.00475 0.01951 -0.00282 -0.00102 0.01209 220 3PZ 0.00413 0.00804 0.00819 -0.00621 -0.01249 221 23 H 1S 0.05198 0.11397 0.21453 -0.05443 -0.08916 222 2S 0.16130 -0.11446 -0.72357 -0.03355 -0.18418 223 3PX -0.00502 -0.01372 -0.01725 -0.00528 -0.01529 224 3PY -0.00591 -0.01259 0.01778 0.01141 0.01206 225 3PZ -0.00438 -0.02701 -0.03862 0.01328 0.00867 91 92 93 94 95 V V V V V Eigenvalues -- 0.82673 0.83232 0.83317 0.84295 0.84890 1 1 C 1S -0.01836 0.00757 -0.01349 0.00031 -0.00811 2 2S 0.20636 -0.01828 0.17104 -0.04963 0.32733 3 2PX 0.01487 -0.02551 -0.14717 0.05722 0.06131 4 2PY 0.03305 0.08633 -0.08723 0.32409 -0.20254 5 2PZ -0.36218 0.08642 -0.06153 0.17491 -0.29007 6 3S -0.03096 0.13907 -0.29448 -0.43491 -0.98396 7 3PX 0.13406 -0.03839 0.11287 -0.31568 0.04746 8 3PY 0.48044 0.18721 0.22654 -1.10038 0.62311 9 3PZ 1.40965 -0.39398 0.16745 -0.60722 0.62011 10 4XX 0.00058 -0.02935 -0.02917 -0.01174 0.03055 11 4YY -0.00179 0.00535 0.00364 -0.03217 -0.00814 12 4ZZ 0.01497 0.03733 0.01680 0.02751 -0.00116 13 4XY -0.00619 0.01156 -0.00302 0.01457 -0.04537 14 4XZ 0.00399 0.01070 -0.00747 0.02245 -0.01509 15 4YZ -0.00592 0.01263 -0.03459 0.03233 -0.06962 16 2 O 1S 0.00386 -0.00277 -0.00035 -0.00036 0.00701 17 2S 0.05569 0.03561 0.01486 -0.07313 -0.03492 18 2PX 0.03484 0.01232 0.00536 0.01234 -0.02050 19 2PY -0.03005 -0.03745 0.00183 0.00816 0.09617 20 2PZ -0.10210 -0.04934 -0.00401 -0.03410 0.04487 21 3S -0.33136 0.04367 -0.02856 0.21781 -0.03800 22 3PX 0.11190 -0.09798 -0.04789 -0.02147 -0.02278 23 3PY -0.03606 0.03075 -0.03688 0.07887 -0.25994 24 3PZ 0.01758 0.01590 0.00007 0.06353 -0.06364 25 4XX 0.00754 0.03294 0.01820 -0.02063 0.00754 26 4YY 0.02056 0.01132 -0.00530 -0.00208 -0.03439 27 4ZZ 0.02077 -0.00988 -0.00015 -0.03155 -0.00335 28 4XY 0.00663 -0.00372 0.00373 -0.01789 0.00101 29 4XZ -0.00333 -0.01053 -0.00802 -0.01677 0.00783 30 4YZ 0.00001 -0.00857 0.00310 -0.00854 -0.00428 31 3 C 1S 0.00000 0.00000 0.00289 0.00000 0.00942 32 2S -0.00003 0.00002 -0.03812 0.00002 -0.25066 33 2PX 0.00004 0.00005 -0.05002 0.00003 -0.19709 34 2PY -0.02572 0.00200 0.00000 0.01362 0.00000 35 2PZ -0.00008 -0.00003 0.05525 -0.00001 0.06550 36 3S 0.00004 -0.00007 0.10780 -0.00007 0.72133 37 3PX -0.00012 -0.00016 0.23146 -0.00008 0.50814 38 3PY 0.06095 -0.08683 -0.00005 0.02241 0.00002 39 3PZ 0.00024 0.00009 -0.15342 0.00004 -0.40377 40 4XX 0.00000 0.00000 -0.00091 0.00000 -0.00438 41 4YY -0.00001 0.00000 -0.00311 0.00000 0.00370 42 4ZZ 0.00001 -0.00001 0.00898 -0.00001 0.02379 43 4XY 0.00017 -0.02047 -0.00001 -0.00856 0.00000 44 4XZ 0.00000 0.00000 -0.00179 0.00000 -0.02703 45 4YZ -0.00676 0.00493 0.00000 -0.00419 0.00000 46 4 C 1S 0.01836 -0.00755 -0.01349 -0.00030 -0.00811 47 2S -0.20647 0.01809 0.17098 0.04953 0.32735 48 2PX -0.01491 0.02568 -0.14715 -0.05718 0.06132 49 2PY 0.03300 0.08625 0.08739 0.32404 0.20263 50 2PZ 0.36227 -0.08634 -0.06157 -0.17482 -0.29010 51 3S 0.03119 -0.13873 -0.29442 0.43518 -0.98400 52 3PX -0.13392 0.03825 0.11297 0.31558 0.04739 53 3PY 0.48065 0.18744 -0.22647 -1.10024 -0.62328 54 3PZ -1.40974 0.39381 0.16766 0.60695 0.62018 55 4XX -0.00057 0.02939 -0.02913 0.01174 0.03056 56 4YY 0.00178 -0.00535 0.00364 0.03217 -0.00814 57 4ZZ -0.01497 -0.03735 0.01675 -0.02751 -0.00116 58 4XY -0.00620 0.01155 0.00303 0.01454 0.04538 59 4XZ -0.00399 -0.01069 -0.00748 -0.02244 -0.01509 60 4YZ -0.00594 0.01259 0.03461 0.03232 0.06963 61 5 H 1S 0.00005 -0.00004 0.02715 -0.00003 0.17607 62 2S -0.00022 -0.00001 0.04710 0.00001 -0.03611 63 3PX 0.00000 0.00000 0.00118 0.00000 -0.00267 64 3PY -0.01035 0.00229 0.00000 -0.00236 0.00000 65 3PZ 0.00001 0.00000 -0.00262 0.00000 0.00777 66 6 H 1S 0.00004 -0.00001 -0.02321 -0.00002 0.03011 67 2S 0.00009 0.00014 -0.18061 0.00009 -0.59849 68 3PX 0.00000 -0.00001 0.00630 0.00000 0.01991 69 3PY 0.00278 -0.00470 0.00000 -0.00195 0.00000 70 3PZ 0.00000 0.00000 -0.00421 0.00000 -0.03092 71 7 O 1S -0.00386 0.00277 -0.00035 0.00036 0.00701 72 2S -0.05566 -0.03564 0.01481 0.07311 -0.03491 73 2PX -0.03482 -0.01235 0.00533 -0.01234 -0.02051 74 2PY -0.03003 -0.03744 -0.00188 0.00816 -0.09617 75 2PZ 0.10212 0.04933 -0.00392 0.03407 0.04488 76 3S 0.33125 -0.04361 -0.02857 -0.21773 -0.03799 77 3PX -0.11186 0.09806 -0.04779 0.02148 -0.02278 78 3PY -0.03610 0.03071 0.03693 0.07882 0.25996 79 3PZ -0.01761 -0.01590 0.00005 -0.06351 -0.06365 80 4XX -0.00755 -0.03297 0.01816 0.02062 0.00754 81 4YY -0.02053 -0.01132 -0.00532 0.00208 -0.03439 82 4ZZ -0.02076 0.00988 -0.00014 0.03153 -0.00334 83 4XY 0.00663 -0.00371 -0.00374 -0.01789 -0.00102 84 4XZ 0.00332 0.01054 -0.00801 0.01677 0.00784 85 4YZ 0.00001 -0.00856 -0.00312 -0.00854 0.00428 86 8 H 1S -0.01489 -0.17288 -0.05757 -0.19021 -0.19324 87 2S -0.90223 0.26547 0.28473 0.86075 1.05351 88 3PX -0.01419 0.00221 0.00820 0.01249 0.02569 89 3PY 0.01679 -0.00813 -0.01883 -0.02884 -0.03549 90 3PZ -0.01299 0.02408 0.00937 0.02764 0.03072 91 9 H 1S 0.01492 0.17295 -0.05734 0.19028 -0.19319 92 2S 0.90208 -0.26580 0.28452 -0.86109 1.05338 93 3PX 0.01419 -0.00223 0.00820 -0.01250 0.02569 94 3PY 0.01678 -0.00815 0.01882 -0.02885 0.03549 95 3PZ 0.01298 -0.02409 0.00934 -0.02765 0.03071 96 10 C 1S 0.01592 -0.00587 0.01494 0.01776 0.01322 97 2S -0.20220 -0.11144 -0.09261 -0.19339 0.09411 98 2PX -0.13383 0.30619 -0.10116 -0.18768 -0.22609 99 2PY -0.22041 -0.40924 0.07772 0.21910 0.01262 100 2PZ -0.09646 0.26323 -0.09635 -0.39778 -0.18652 101 3S 0.89855 1.69628 0.01975 -0.26228 -0.51791 102 3PX 0.32314 -1.42610 0.27989 0.71109 0.35543 103 3PY 0.09857 1.71410 -0.05739 -1.03593 0.09671 104 3PZ 0.01179 -1.60950 0.33744 1.37226 0.61726 105 4XX -0.00876 -0.01780 0.01032 -0.00442 -0.02475 106 4YY 0.02699 0.05246 -0.00817 -0.04300 0.01230 107 4ZZ -0.01567 -0.02752 0.01125 0.03258 0.04365 108 4XY -0.00605 -0.00068 -0.03372 -0.02692 -0.03090 109 4XZ -0.01294 -0.00965 0.03352 0.04699 -0.01034 110 4YZ -0.00281 0.00695 -0.03685 -0.05870 -0.06648 111 11 C 1S -0.01592 0.00585 0.01495 -0.01776 0.01322 112 2S 0.20223 0.11152 -0.09243 0.19335 0.09420 113 2PX 0.13381 -0.30607 -0.10146 0.18778 -0.22607 114 2PY -0.22043 -0.40913 -0.07820 0.21907 -0.01257 115 2PZ 0.09638 -0.26312 -0.09659 0.39787 -0.18643 116 3S -0.89857 -1.69613 0.01780 0.26253 -0.51804 117 3PX -0.32310 1.42579 0.28129 -0.71131 0.35534 118 3PY 0.09861 1.71389 0.05920 -1.03578 -0.09686 119 3PZ -0.01169 1.60916 0.33905 -1.37263 0.61698 120 4XX 0.00875 0.01779 0.01034 0.00442 -0.02474 121 4YY -0.02699 -0.05245 -0.00824 0.04300 0.01230 122 4ZZ 0.01567 0.02751 0.01130 -0.03260 0.04365 123 4XY -0.00606 -0.00073 0.03372 -0.02692 0.03089 124 4XZ 0.01294 0.00961 0.03354 -0.04700 -0.01035 125 4YZ -0.00281 0.00689 0.03685 -0.05871 0.06646 126 12 C 1S -0.01423 -0.01085 -0.00906 -0.02262 0.00654 127 2S 0.07163 0.03980 -0.05294 0.26503 0.05717 128 2PX -0.22735 0.21551 0.13123 0.01045 -0.04269 129 2PY -0.07560 0.34463 -0.08220 0.21993 0.08838 130 2PZ 0.04275 0.07521 -0.11291 0.03676 -0.13497 131 3S -0.50771 1.25297 0.46829 -0.86920 0.35332 132 3PX 0.99636 -1.21784 -0.10006 -0.14688 0.14962 133 3PY 0.06144 -1.56264 0.03892 -0.22684 -0.26902 134 3PZ 0.67940 0.05650 0.19104 -0.10148 0.55280 135 4XX -0.03734 -0.00259 -0.00701 0.05205 0.02783 136 4YY 0.03367 -0.03755 -0.01080 -0.10311 -0.00991 137 4ZZ -0.01059 0.04829 0.01147 0.04289 0.01319 138 4XY -0.00084 -0.03463 -0.00939 -0.00978 -0.03628 139 4XZ -0.02669 0.01276 0.00671 0.01084 0.03337 140 4YZ -0.00017 -0.00418 -0.00406 0.04352 -0.01774 141 13 C 1S 0.00809 -0.00711 -0.00551 0.00199 -0.00587 142 2S -0.15601 0.07543 0.19641 0.07338 0.42813 143 2PX -0.39463 -0.08759 0.26556 -0.12292 -0.20338 144 2PY -0.24726 0.14824 0.05874 0.14549 0.10672 145 2PZ 0.28004 0.25000 -0.46232 0.11194 0.03583 146 3S 0.31722 -0.77598 -0.46301 -0.00587 -0.71654 147 3PX 1.52983 0.02251 -0.37761 0.33254 0.42639 148 3PY 1.27331 -0.69271 -0.17527 -0.44243 -0.15618 149 3PZ -0.57959 -1.31401 0.76418 -0.57641 0.00190 150 4XX 0.00042 0.00208 0.06773 -0.01249 -0.04102 151 4YY -0.02903 0.01855 0.02134 0.01578 0.06176 152 4ZZ 0.02528 -0.04347 -0.08126 0.00589 0.01995 153 4XY 0.01169 0.01284 -0.04669 0.02248 0.09208 154 4XZ 0.01107 -0.05003 -0.03194 0.01082 0.01851 155 4YZ -0.02169 0.00123 0.12138 0.00534 -0.00467 156 14 C 1S -0.00809 0.00712 -0.00550 -0.00199 -0.00587 157 2S 0.15603 -0.07567 0.19636 -0.07352 0.42811 158 2PX 0.39447 0.08733 0.26579 0.12298 -0.20338 159 2PY -0.24727 0.14832 -0.05863 0.14552 -0.10665 160 2PZ -0.27988 -0.24951 -0.46274 -0.11190 0.03582 161 3S -0.31735 0.77654 -0.46232 0.00616 -0.71646 162 3PX -1.52948 -0.02221 -0.37813 -0.33265 0.42643 163 3PY 1.27346 -0.69299 0.17475 -0.44250 0.15591 164 3PZ 0.57937 1.31317 0.76600 0.57636 0.00204 165 4XX -0.00045 -0.00215 0.06774 0.01250 -0.04103 166 4YY 0.02903 -0.01858 0.02134 -0.01580 0.06177 167 4ZZ -0.02524 0.04356 -0.08124 -0.00589 0.01996 168 4XY 0.01166 0.01280 0.04670 0.02251 -0.09207 169 4XZ -0.01107 0.05006 -0.03190 -0.01082 0.01851 170 4YZ -0.02165 0.00136 -0.12138 0.00535 0.00468 171 15 C 1S 0.01423 0.01086 -0.00905 0.02262 0.00654 172 2S -0.07164 -0.03972 -0.05298 -0.26505 0.05708 173 2PX 0.22736 -0.21564 0.13108 -0.01046 -0.04271 174 2PY -0.07559 0.34457 0.08251 0.21999 -0.08823 175 2PZ -0.04280 -0.07502 -0.11303 -0.03666 -0.13499 176 3S 0.50789 -1.25365 0.46707 0.86901 0.35353 177 3PX -0.99642 1.21783 -0.09898 0.14689 0.14981 178 3PY 0.06156 -1.56274 -0.04042 -0.22710 0.26869 179 3PZ -0.67935 -0.05698 0.19089 0.10121 0.55291 180 4XX 0.03734 0.00259 -0.00700 -0.05206 0.02782 181 4YY -0.03367 0.03757 -0.01077 0.10312 -0.00988 182 4ZZ 0.01060 -0.04830 0.01143 -0.04290 0.01317 183 4XY -0.00084 -0.03465 0.00935 -0.00979 0.03626 184 4XZ 0.02669 -0.01278 0.00671 -0.01085 0.03337 185 4YZ -0.00017 -0.00418 0.00406 0.04353 0.01775 186 16 H 1S 0.01293 -0.22221 -0.01948 -0.24835 -0.05366 187 2S -0.12313 0.97414 -0.05880 0.71758 0.20386 188 3PX -0.00475 -0.01704 0.00136 -0.01018 -0.00217 189 3PY 0.00476 -0.04371 0.00535 -0.04128 -0.00696 190 3PZ 0.01216 0.02750 0.00853 0.00632 0.01177 191 17 H 1S -0.08236 0.12749 0.15819 -0.29715 0.18175 192 2S 0.20003 -1.37055 -0.45527 1.42535 -0.48885 193 3PX -0.00849 0.03093 0.02008 -0.02537 0.00361 194 3PY -0.01185 0.01321 0.00748 -0.05301 0.00949 195 3PZ -0.01206 0.04364 0.02209 -0.04267 0.03344 196 18 H 1S 0.08235 -0.12770 0.15809 0.29711 0.18183 197 2S -0.20007 1.37112 -0.45391 -1.42516 -0.48915 198 3PX 0.00848 -0.03096 0.02005 0.02537 0.00361 199 3PY -0.01185 0.01322 -0.00747 -0.05301 -0.00951 200 3PZ 0.01207 -0.04367 0.02205 0.04266 0.03345 201 19 H 1S -0.01292 0.22226 -0.01926 0.24840 -0.05354 202 2S 0.12312 -0.97414 -0.05970 -0.71776 0.20347 203 3PX 0.00475 0.01704 0.00139 0.01018 -0.00216 204 3PY 0.00476 -0.04370 -0.00539 -0.04129 0.00694 205 3PZ -0.01216 -0.02751 0.00849 -0.00633 0.01176 206 20 H 1S -0.02192 -0.09324 0.31487 0.06990 -0.34103 207 2S -0.60801 -0.37326 -0.67787 -0.51475 0.79290 208 3PX -0.01541 -0.01925 -0.02432 -0.01240 0.03939 209 3PY -0.02648 -0.01689 -0.02532 -0.01777 0.02355 210 3PZ 0.01838 0.00888 0.01860 0.01346 -0.00393 211 21 H 1S -0.09340 0.08041 -0.42054 0.00936 0.06805 212 2S 0.79671 0.30671 1.10263 0.26936 0.06350 213 3PX -0.01808 -0.02074 0.00088 0.00048 0.00086 214 3PY 0.02680 0.00772 0.03435 0.00362 -0.00496 215 3PZ 0.03841 0.01002 0.05585 0.00654 0.00896 216 22 H 1S 0.02183 0.09294 0.31494 -0.06983 -0.34102 217 2S 0.60838 0.37390 -0.67713 0.51457 0.79297 218 3PX 0.01543 0.01927 -0.02428 0.01239 0.03939 219 3PY -0.02649 -0.01692 0.02529 -0.01776 -0.02355 220 3PZ -0.01838 -0.00891 0.01859 -0.01347 -0.00394 221 23 H 1S 0.09358 -0.07996 -0.42058 -0.00938 0.06802 222 2S -0.79705 -0.30790 1.10192 -0.26943 0.06352 223 3PX 0.01809 0.02074 0.00091 -0.00048 0.00086 224 3PY 0.02681 0.00776 -0.03434 0.00362 0.00496 225 3PZ -0.03844 -0.01008 0.05582 -0.00655 0.00896 96 97 98 99 100 V V V V V Eigenvalues -- 0.86848 0.86987 0.87585 0.87856 0.89256 1 1 C 1S 0.00563 0.00433 -0.01162 0.01490 -0.00384 2 2S 0.23446 -0.22324 -0.07714 -0.37179 0.22791 3 2PX -0.01921 -0.01754 -0.02828 0.15598 0.00600 4 2PY -0.08668 0.14292 -0.00403 0.22180 -0.07504 5 2PZ 0.13279 0.36726 -0.07931 0.24389 0.01517 6 3S -0.31219 0.12820 0.47704 0.97883 -0.29556 7 3PX 0.07403 -0.37754 0.23479 -0.36745 0.04238 8 3PY 0.15163 -0.97417 0.18017 -0.60372 0.21962 9 3PZ -0.08564 -1.32846 0.39451 -0.61542 0.15122 10 4XX 0.05664 -0.02144 0.01833 -0.02038 0.01716 11 4YY 0.00239 -0.01664 -0.00204 0.00317 0.00128 12 4ZZ -0.00598 0.01087 -0.02446 0.01157 0.01730 13 4XY -0.02277 0.01001 -0.00594 0.06128 -0.05638 14 4XZ 0.04214 0.00380 -0.01629 0.06563 0.04731 15 4YZ 0.02169 0.02905 -0.01378 0.06090 -0.03448 16 2 O 1S 0.00808 -0.00398 0.00272 -0.00476 0.01283 17 2S -0.09492 0.00553 -0.02162 -0.17825 -0.15840 18 2PX -0.14497 -0.07174 -0.04910 0.04059 -0.11218 19 2PY 0.04668 -0.00728 0.00101 0.08320 0.29722 20 2PZ -0.13491 0.09339 0.06114 -0.14819 -0.10699 21 3S -0.00537 0.20650 -0.13905 0.26754 -0.08936 22 3PX 0.19276 -0.03730 0.14138 -0.13535 0.18543 23 3PY -0.18494 0.09258 -0.02654 -0.01581 -0.54000 24 3PZ 0.13338 -0.03249 -0.02129 0.16059 0.04382 25 4XX -0.03827 0.00012 -0.02212 -0.06561 -0.03909 26 4YY -0.05451 0.01010 -0.01094 -0.03617 -0.08496 27 4ZZ 0.00820 -0.00773 0.01245 -0.07399 -0.03575 28 4XY -0.03857 -0.02207 0.00865 -0.02933 -0.03006 29 4XZ 0.02139 0.00117 -0.00713 -0.02178 0.00695 30 4YZ 0.00747 0.00535 0.01065 -0.02417 0.01021 31 3 C 1S -0.03005 -0.00001 -0.00001 -0.01839 -0.00386 32 2S -0.15209 -0.00013 -0.00018 -0.54935 -0.55030 33 2PX 0.02670 -0.00001 -0.00008 -0.20044 -0.07608 34 2PY -0.00001 0.01696 -0.02381 0.00001 0.00001 35 2PZ 0.07276 0.00001 0.00001 -0.02345 -0.18064 36 3S 0.32970 0.00032 0.00043 1.31059 1.47688 37 3PX -0.32089 -0.00011 0.00011 0.31963 -0.30780 38 3PY 0.00003 -0.04648 0.10662 -0.00005 0.00000 39 3PZ -0.16553 -0.00009 -0.00007 -0.11435 0.14155 40 4XX 0.03363 0.00002 0.00001 0.01603 0.02191 41 4YY 0.01098 0.00000 -0.00001 -0.04756 0.01290 42 4ZZ -0.12528 -0.00005 -0.00002 -0.03878 -0.04159 43 4XY 0.00000 -0.00269 0.00922 0.00000 0.00000 44 4XZ -0.03763 -0.00002 0.00000 -0.00408 -0.06315 45 4YZ 0.00001 -0.00127 -0.00266 0.00000 0.00000 46 4 C 1S 0.00563 -0.00432 0.01163 0.01489 -0.00383 47 2S 0.23428 0.22347 0.07692 -0.37186 0.22777 48 2PX -0.01922 0.01756 0.02838 0.15594 0.00601 49 2PY 0.08662 0.14302 -0.00417 -0.22183 0.07496 50 2PZ 0.13298 -0.36723 0.07952 0.24383 0.01531 51 3S -0.31190 -0.12854 -0.47640 0.97927 -0.29533 52 3PX 0.07383 0.37754 -0.23503 -0.36718 0.04226 53 3PY -0.15121 -0.97445 0.18062 0.60363 -0.21931 54 3PZ -0.08631 1.32849 -0.39497 -0.61506 0.15078 55 4XX 0.05663 0.02148 -0.01834 -0.02037 0.01715 56 4YY 0.00239 0.01664 0.00205 0.00317 0.00127 57 4ZZ -0.00599 -0.01087 0.02447 0.01155 0.01731 58 4XY 0.02276 0.01005 -0.00597 -0.06128 0.05637 59 4XZ 0.04213 -0.00375 0.01633 0.06562 0.04732 60 4YZ -0.02170 0.02904 -0.01384 -0.06089 0.03446 61 5 H 1S -0.41672 -0.00013 -0.00006 -0.06483 0.03051 62 2S 0.41986 0.00011 0.00002 -0.13699 -0.44536 63 3PX -0.03606 -0.00001 -0.00001 -0.00960 -0.03841 64 3PY 0.00000 0.00597 0.00377 0.00000 0.00000 65 3PZ -0.03397 -0.00001 0.00000 0.00082 0.02121 66 6 H 1S 0.10182 0.00006 0.00007 0.16183 0.23390 67 2S -0.13207 -0.00014 -0.00027 -0.70493 -0.41733 68 3PX -0.00719 0.00000 0.00001 0.03135 0.01030 69 3PY 0.00000 -0.00568 -0.00166 0.00000 0.00000 70 3PZ -0.00290 -0.00001 0.00000 -0.00593 -0.02875 71 7 O 1S 0.00807 0.00399 -0.00272 -0.00476 0.01283 72 2S -0.09491 -0.00565 0.02150 -0.17827 -0.15840 73 2PX -0.14502 0.07161 0.04911 0.04056 -0.11222 74 2PY -0.04666 -0.00739 0.00096 -0.08319 -0.29720 75 2PZ -0.13484 -0.09350 -0.06127 -0.14818 -0.10698 76 3S -0.00529 -0.20652 0.13923 0.26739 -0.08934 77 3PX 0.19275 0.03748 -0.14146 -0.13522 0.18546 78 3PY 0.18488 0.09285 -0.02653 0.01582 0.53995 79 3PZ 0.13334 0.03258 0.02144 0.16061 0.04385 80 4XX -0.03827 -0.00016 0.02208 -0.06562 -0.03909 81 4YY -0.05451 -0.01017 0.01091 -0.03618 -0.08495 82 4ZZ 0.00820 0.00772 -0.01250 -0.07398 -0.03576 83 4XY 0.03858 -0.02203 0.00867 0.02933 0.03007 84 4XZ 0.02140 -0.00116 0.00712 -0.02179 0.00695 85 4YZ -0.00748 0.00534 0.01066 0.02417 -0.01021 86 8 H 1S 0.05316 -0.12665 0.13237 0.24928 -0.10194 87 2S 0.07090 1.27392 -0.24323 -1.14281 0.36373 88 3PX -0.00206 -0.00152 0.00440 -0.03768 0.01078 89 3PY -0.00496 -0.03216 -0.00222 0.03046 -0.01397 90 3PZ -0.00440 0.03523 -0.02435 -0.04473 0.00707 91 9 H 1S 0.05315 0.12666 -0.13217 0.24935 -0.10205 92 2S 0.07153 -1.27371 0.24240 -1.14298 0.36425 93 3PX -0.00206 0.00152 -0.00443 -0.03768 0.01078 94 3PY 0.00498 -0.03215 -0.00225 -0.03045 0.01398 95 3PZ -0.00438 -0.03522 0.02431 -0.04475 0.00709 96 10 C 1S 0.01032 -0.01273 0.00016 0.00466 -0.00385 97 2S -0.12577 0.18685 0.01469 -0.22793 0.16199 98 2PX -0.00549 0.07823 0.07077 -0.03907 0.22537 99 2PY 0.29497 0.10166 0.28008 0.01541 -0.05558 100 2PZ -0.27939 0.15883 0.37637 -0.18729 0.16393 101 3S 1.13903 -0.68000 0.64598 0.03587 -0.29959 102 3PX 0.26247 -0.10394 -0.41635 0.13124 -0.47675 103 3PY -1.09838 -0.62543 -1.41739 0.18404 0.33436 104 3PZ 0.71794 -0.71553 -2.05721 0.40051 -0.60361 105 4XX -0.03239 0.02142 0.00967 -0.00926 -0.01317 106 4YY 0.03610 -0.01068 -0.03579 -0.03830 -0.00767 107 4ZZ -0.00583 -0.01143 0.05021 0.01985 0.02555 108 4XY 0.01904 0.00983 0.01586 -0.07208 0.01733 109 4XZ 0.02851 0.00431 0.02088 0.05093 -0.01453 110 4YZ -0.01877 0.02285 0.02252 -0.06319 0.03131 111 11 C 1S 0.01031 0.01273 -0.00015 0.00466 -0.00385 112 2S -0.12566 -0.18687 -0.01486 -0.22796 0.16203 113 2PX -0.00543 -0.07813 -0.07081 -0.03903 0.22539 114 2PY -0.29501 0.10152 0.28005 -0.01560 0.05558 115 2PZ -0.27925 -0.15891 -0.37655 -0.18706 0.16393 116 3S 1.13886 0.68069 -0.64574 0.03637 -0.29975 117 3PX 0.26232 0.10382 0.41647 0.13102 -0.47676 118 3PY 1.09874 -0.62494 -1.41746 -0.18306 -0.33431 119 3PZ 0.71720 0.71562 2.05760 0.39920 -0.60365 120 4XX -0.03238 -0.02145 -0.00968 -0.00925 -0.01317 121 4YY 0.03610 0.01069 0.03577 -0.03834 -0.00766 122 4ZZ -0.00583 0.01145 -0.05020 0.01990 0.02554 123 4XY -0.01905 0.00981 0.01591 0.07206 -0.01733 124 4XZ 0.02851 -0.00430 -0.02083 0.05096 -0.01453 125 4YZ 0.01876 0.02285 0.02257 0.06317 -0.03131 126 12 C 1S -0.01942 0.02243 -0.00424 0.00587 0.00819 127 2S 0.35205 -0.15088 0.27128 -0.05165 -0.00972 128 2PX 0.07580 -0.15771 -0.20324 -0.05387 0.07926 129 2PY 0.14646 -0.25579 0.39294 0.04794 -0.34010 130 2PZ -0.00272 0.02319 -0.31325 0.00601 0.00980 131 3S -0.53727 0.73801 0.05859 0.03602 0.01171 132 3PX -0.38157 0.28692 1.33284 0.37276 0.04291 133 3PY -1.00284 0.78831 -1.40322 -0.06648 0.85982 134 3PZ -0.55462 0.33882 1.84746 0.45953 -0.01957 135 4XX -0.03220 0.00912 0.02425 0.02218 -0.01655 136 4YY -0.00043 0.06900 -0.06029 -0.00408 0.07337 137 4ZZ 0.05156 -0.04589 0.05135 -0.02331 -0.05221 138 4XY 0.00007 0.02509 -0.02845 0.01228 0.02400 139 4XZ -0.00375 0.01804 0.02410 0.00556 0.01606 140 4YZ 0.01556 -0.02727 -0.06785 -0.03802 -0.00386 141 13 C 1S 0.02030 -0.00838 0.00121 -0.02061 -0.00214 142 2S -0.03061 0.21012 0.10830 -0.04563 0.02447 143 2PX 0.02643 -0.26565 -0.22154 -0.03218 0.06851 144 2PY -0.07854 -0.01929 -0.16499 0.01702 -0.06780 145 2PZ -0.05754 0.32307 -0.15818 -0.01085 0.10025 146 3S -0.41399 -0.13350 -0.31496 0.46872 0.28909 147 3PX -0.28477 0.86718 1.06479 0.11123 0.04766 148 3PY -0.04366 0.06378 1.45125 0.23731 0.10562 149 3PZ 0.07419 -0.92293 0.85876 0.12369 -0.17534 150 4XX 0.03639 -0.05000 -0.02124 -0.03473 -0.00221 151 4YY -0.02910 0.00732 -0.00720 0.02501 0.00805 152 4ZZ 0.01195 0.06025 0.03257 -0.02753 0.00697 153 4XY 0.01368 0.01614 0.03814 0.00939 -0.02954 154 4XZ -0.03546 0.06505 0.01462 0.02870 0.03373 155 4YZ -0.06059 -0.02691 0.02304 0.02979 0.01034 156 14 C 1S 0.02029 0.00839 -0.00122 -0.02061 -0.00214 157 2S -0.03047 -0.21009 -0.10836 -0.04557 0.02461 158 2PX 0.02622 0.26560 0.22155 -0.03234 0.06844 159 2PY 0.07860 -0.01924 -0.16502 -0.01689 0.06775 160 2PZ -0.05739 -0.32302 0.15810 -0.01096 0.10033 161 3S -0.41418 0.13329 0.31517 0.46856 0.28888 162 3PX -0.28401 -0.86715 -1.06477 0.11200 0.04781 163 3PY 0.04334 0.06382 1.45126 -0.23840 -0.10546 164 3PZ 0.07384 0.92286 -0.85847 0.12434 -0.17562 165 4XX 0.03636 0.05001 0.02124 -0.03475 -0.00221 166 4YY -0.02910 -0.00733 0.00720 0.02501 0.00805 167 4ZZ 0.01200 -0.06023 -0.03259 -0.02751 0.00698 168 4XY -0.01371 0.01613 0.03813 -0.00941 0.02953 169 4XZ -0.03542 -0.06505 -0.01461 0.02871 0.03376 170 4YZ 0.06060 -0.02686 0.02303 -0.02980 -0.01033 171 15 C 1S -0.01942 -0.02244 0.00424 0.00587 0.00820 172 2S 0.35206 0.15113 -0.27125 -0.05146 -0.00976 173 2PX 0.07566 0.15773 0.20325 -0.05404 0.07926 174 2PY -0.14641 -0.25578 0.39280 -0.04821 0.34018 175 2PZ -0.00278 -0.02317 0.31327 0.00580 0.00987 176 3S -0.53695 -0.73858 -0.05859 0.03594 0.01188 177 3PX -0.38114 -0.28707 -1.33280 0.37380 0.04283 178 3PY 1.00279 0.78857 -1.40264 0.06737 -0.86010 179 3PZ -0.55399 -0.33918 -1.84736 0.46080 -0.01973 180 4XX -0.03218 -0.00913 -0.02425 0.02219 -0.01655 181 4YY -0.00041 -0.06897 0.06029 -0.00412 0.07339 182 4ZZ 0.05154 0.04590 -0.05135 -0.02327 -0.05222 183 4XY -0.00007 0.02509 -0.02845 -0.01226 -0.02401 184 4XZ -0.00373 -0.01803 -0.02410 0.00557 0.01606 185 4YZ -0.01553 -0.02729 -0.06781 0.03807 0.00388 186 16 H 1S -0.05817 0.19070 -0.15404 -0.04339 0.33797 187 2S 0.80385 -0.84598 1.09654 0.05014 -0.87693 188 3PX -0.00878 0.00669 -0.00180 0.01538 0.00100 189 3PY -0.02917 0.04582 -0.05177 -0.00682 0.04650 190 3PZ 0.00908 -0.01006 -0.01183 0.00200 -0.00905 191 17 H 1S -0.00144 0.05348 0.07480 0.33919 -0.02692 192 2S -0.98016 -0.36264 -0.52693 -0.60984 0.67631 193 3PX 0.01246 -0.00585 -0.00362 0.02507 -0.02525 194 3PY 0.02463 0.02132 0.01887 0.00509 -0.00407 195 3PZ 0.03342 0.01843 0.01655 0.03170 -0.02230 196 18 H 1S -0.00138 -0.05349 -0.07457 0.33922 -0.02691 197 2S -0.98056 0.36233 0.52625 -0.61008 0.67626 198 3PX 0.01246 0.00585 0.00364 0.02506 -0.02525 199 3PY -0.02465 0.02131 0.01886 -0.00510 0.00407 200 3PZ 0.03343 -0.01841 -0.01652 0.03171 -0.02230 201 19 H 1S -0.05813 -0.19063 0.15394 -0.04348 0.33802 202 2S 0.80366 0.84617 -1.09623 0.05089 -0.87722 203 3PX -0.00878 -0.00669 0.00181 0.01538 0.00101 204 3PY 0.02916 0.04582 -0.05176 0.00685 -0.04651 205 3PZ 0.00908 0.01006 0.01183 0.00199 -0.00905 206 20 H 1S 0.18547 0.32368 0.11341 -0.24374 0.03213 207 2S -0.22002 -1.07514 -0.32961 0.10243 -0.01743 208 3PX -0.02681 -0.03984 -0.01258 0.01444 0.00112 209 3PY 0.02270 -0.01955 -0.01434 -0.01023 -0.02234 210 3PZ 0.01219 0.02821 -0.00913 -0.01476 -0.00879 211 21 H 1S 0.30031 -0.10158 -0.10799 -0.21283 -0.06026 212 2S -0.10139 0.76043 -0.17153 0.16922 -0.15371 213 3PX 0.00754 0.00990 0.01422 -0.01901 -0.00381 214 3PY -0.01892 0.02145 -0.02293 0.00416 -0.00055 215 3PZ -0.00933 0.02216 0.00357 0.01514 -0.00895 216 22 H 1S 0.18567 -0.32363 -0.11349 -0.24366 0.03226 217 2S -0.22073 1.07522 0.32951 0.10220 -0.01780 218 3PX -0.02684 0.03984 0.01258 0.01444 0.00111 219 3PY -0.02268 -0.01956 -0.01434 0.01024 0.02235 220 3PZ 0.01220 -0.02821 0.00912 -0.01476 -0.00877 221 23 H 1S 0.30022 0.10175 0.10790 -0.21293 -0.06022 222 2S -0.10099 -0.76060 0.17171 0.16911 -0.15359 223 3PX 0.00755 -0.00990 -0.01423 -0.01900 -0.00381 224 3PY 0.01892 0.02146 -0.02293 -0.00415 0.00055 225 3PZ -0.00931 -0.02217 -0.00356 0.01514 -0.00895 101 102 103 104 105 V V V V V Eigenvalues -- 0.92219 0.92835 0.92963 0.95236 0.96912 1 1 C 1S -0.00421 -0.00646 0.00884 -0.01422 -0.00850 2 2S -0.15904 -0.02435 -0.04354 0.00069 -0.49418 3 2PX 0.08379 0.08113 -0.01225 0.09725 -0.00726 4 2PY -0.02793 -0.02168 0.07685 0.04883 -0.01395 5 2PZ 0.01270 -0.10106 0.19352 -0.06932 0.16314 6 3S 0.26049 -0.27050 -0.26463 0.10882 1.20508 7 3PX -0.20025 -0.21492 -0.05168 -0.66704 -0.05678 8 3PY 0.05778 0.20116 -0.65371 -0.13887 -0.00364 9 3PZ -0.00926 0.14311 -0.85199 0.25319 -0.97780 10 4XX -0.00591 -0.03274 -0.00104 0.00750 -0.01861 11 4YY -0.02595 -0.00881 -0.00528 -0.00982 -0.00538 12 4ZZ 0.02449 0.00592 0.00539 -0.01341 -0.04275 13 4XY 0.01082 0.03584 0.01178 -0.00508 0.00013 14 4XZ 0.02467 -0.01222 0.00770 0.02081 -0.05493 15 4YZ 0.02449 -0.08243 0.01273 -0.01682 -0.00066 16 2 O 1S -0.00110 -0.00311 -0.00235 0.00128 -0.00677 17 2S -0.08242 -0.00979 -0.00334 -0.22187 -0.03832 18 2PX -0.05425 0.08379 -0.02236 -0.11600 0.25825 19 2PY 0.10151 -0.04227 -0.02539 0.23028 -0.01980 20 2PZ 0.04812 -0.02172 0.04356 0.17711 -0.20758 21 3S 0.05333 0.13567 0.13335 0.49403 0.13550 22 3PX -0.01117 -0.22205 -0.05268 0.17743 -0.42750 23 3PY -0.18353 0.06792 0.09050 -0.29638 0.06587 24 3PZ -0.10358 0.02294 0.01016 -0.27720 0.31500 25 4XX -0.02886 0.03518 -0.00073 -0.05398 -0.06426 26 4YY -0.00399 -0.00857 0.00011 -0.03326 -0.03029 27 4ZZ -0.06014 -0.02479 -0.00036 -0.10996 0.05177 28 4XY -0.02710 0.01460 -0.01147 0.01125 0.01005 29 4XZ -0.01818 -0.01203 0.00037 0.00031 -0.00272 30 4YZ -0.03450 -0.01680 -0.00207 -0.00279 0.01584 31 3 C 1S 0.00264 -0.00338 0.00000 0.00000 0.00000 32 2S -0.78657 -0.13757 -0.00024 0.00000 -0.00001 33 2PX -0.25873 -0.16330 -0.00024 0.00000 -0.00002 34 2PY 0.00001 -0.00003 0.01747 -0.09288 0.02964 35 2PZ -0.22657 0.11318 0.00013 0.00000 0.00000 36 3S 2.11717 0.39013 0.00066 -0.00001 0.00003 37 3PX 0.47972 0.63171 0.00088 0.00001 0.00003 38 3PY -0.00002 0.00005 -0.02626 0.15439 -0.07510 39 3PZ 0.37741 -0.42588 -0.00053 -0.00003 -0.00002 40 4XX -0.02197 -0.03721 -0.00005 0.00000 0.00000 41 4YY -0.08251 -0.01592 -0.00003 0.00000 0.00000 42 4ZZ 0.09115 0.03717 0.00006 0.00001 0.00000 43 4XY 0.00000 0.00001 -0.00586 0.00588 0.08528 44 4XZ -0.00554 0.00679 0.00001 0.00000 0.00000 45 4YZ -0.00001 0.00001 -0.00755 0.08708 -0.08549 46 4 C 1S -0.00421 -0.00644 -0.00886 0.01423 0.00851 47 2S -0.15906 -0.02439 0.04341 -0.00067 0.49419 48 2PX 0.08378 0.08110 0.01249 -0.09723 0.00729 49 2PY 0.02795 0.02147 0.07691 0.04884 -0.01396 50 2PZ 0.01271 -0.10060 -0.19378 0.06932 -0.16313 51 3S 0.26060 -0.27148 0.26407 -0.10895 -1.20501 52 3PX -0.20022 -0.21517 0.05102 0.66705 0.05674 53 3PY -0.05782 -0.19939 -0.65425 -0.13892 -0.00365 54 3PZ -0.00931 0.14100 0.85232 -0.25321 0.97780 55 4XX -0.00591 -0.03274 0.00096 -0.00750 0.01861 56 4YY -0.02594 -0.00884 0.00525 0.00982 0.00538 57 4ZZ 0.02448 0.00594 -0.00538 0.01342 0.04276 58 4XY -0.01082 -0.03586 0.01169 -0.00507 0.00013 59 4XZ 0.02466 -0.01220 -0.00773 -0.02081 0.05494 60 4YZ -0.02449 0.08241 0.01293 -0.01681 -0.00068 61 5 H 1S 0.46970 0.11130 0.00018 0.00000 0.00001 62 2S -1.25933 0.07836 0.00001 0.00003 0.00000 63 3PX 0.00051 0.01730 0.00002 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00038 0.04518 -0.07078 65 3PZ 0.05378 -0.00460 0.00000 0.00000 0.00000 66 6 H 1S 0.11104 -0.10139 -0.00013 0.00000 0.00000 67 2S -0.79698 -0.44319 -0.00065 -0.00001 -0.00003 68 3PX 0.03424 0.01546 0.00002 0.00000 0.00000 69 3PY 0.00000 0.00000 -0.00195 -0.02426 0.06788 70 3PZ -0.02568 -0.01492 -0.00002 0.00000 0.00000 71 7 O 1S -0.00110 -0.00311 0.00234 -0.00128 0.00677 72 2S -0.08243 -0.00980 0.00330 0.22187 0.03833 73 2PX -0.05426 0.08374 0.02257 0.11601 -0.25827 74 2PY -0.10152 0.04233 -0.02528 0.23029 -0.01981 75 2PZ 0.04812 -0.02161 -0.04360 -0.17711 0.20756 76 3S 0.05334 0.13605 -0.13298 -0.49401 -0.13551 77 3PX -0.01116 -0.22220 0.05210 -0.17745 0.42752 78 3PY 0.18355 -0.06815 0.09031 -0.29639 0.06587 79 3PZ -0.10356 0.02294 -0.01013 0.27719 -0.31496 80 4XX -0.02886 0.03517 0.00081 0.05398 0.06427 81 4YY -0.00400 -0.00858 -0.00012 0.03325 0.03029 82 4ZZ -0.06013 -0.02479 0.00029 0.10996 -0.05176 83 4XY 0.02710 -0.01457 -0.01150 0.01125 0.01005 84 4XZ -0.01817 -0.01203 -0.00041 -0.00030 0.00273 85 4YZ 0.03450 0.01681 -0.00202 -0.00280 0.01584 86 8 H 1S 0.06055 -0.14479 -0.07846 0.14945 0.10568 87 2S -0.14785 0.43726 0.84176 -0.10833 0.69109 88 3PX 0.00858 -0.00339 0.02290 0.00247 0.00073 89 3PY -0.00142 -0.01130 -0.01370 0.01051 -0.00454 90 3PZ -0.01618 0.01097 0.01062 -0.00387 0.01461 91 9 H 1S 0.06056 -0.14495 0.07813 -0.14945 -0.10564 92 2S -0.14782 0.43930 -0.84075 0.10837 -0.69118 93 3PX 0.00859 -0.00333 -0.02291 -0.00247 -0.00073 94 3PY 0.00142 0.01133 -0.01367 0.01051 -0.00454 95 3PZ -0.01619 0.01100 -0.01060 0.00387 -0.01461 96 10 C 1S -0.00562 -0.00034 -0.00379 0.00114 -0.01265 97 2S 0.30610 -0.26589 0.05644 0.39534 -0.47199 98 2PX -0.08917 -0.17886 -0.00524 -0.09400 0.06330 99 2PY -0.18965 0.06218 0.13099 -0.25113 -0.22978 100 2PZ 0.05888 -0.17300 0.06764 -0.11094 -0.15446 101 3S -0.79912 0.37461 -0.13568 -1.03668 2.01237 102 3PX 0.11330 0.26985 -0.05226 0.55990 0.34923 103 3PY 0.41939 0.03792 -0.57522 2.12707 1.79626 104 3PZ -0.15556 0.29562 -0.40704 1.18157 1.18472 105 4XX 0.01813 -0.00402 0.00491 0.01444 -0.02978 106 4YY 0.02158 -0.03485 -0.01617 0.04054 0.02160 107 4ZZ -0.01670 0.02544 0.00399 -0.01120 -0.05844 108 4XY 0.01301 -0.01871 -0.00359 0.00229 0.02665 109 4XZ -0.02093 0.01017 0.01860 -0.02385 -0.04099 110 4YZ 0.05084 -0.05713 0.00574 -0.01187 0.02426 111 11 C 1S -0.00563 -0.00035 0.00379 -0.00114 0.01264 112 2S 0.30611 -0.26572 -0.05707 -0.39535 0.47198 113 2PX -0.08916 -0.17889 0.00476 0.09398 -0.06331 114 2PY 0.18962 -0.06249 0.13087 -0.25115 -0.22981 115 2PZ 0.05893 -0.17285 -0.06807 0.11090 0.15443 116 3S -0.79909 0.37418 0.13656 1.03672 -2.01224 117 3PX 0.11325 0.26977 0.05295 -0.55977 -0.34913 118 3PY -0.41924 -0.03655 -0.57540 2.12722 1.79646 119 3PZ -0.15582 0.29465 0.40773 -1.18135 -1.18458 120 4XX 0.01813 -0.00400 -0.00491 -0.01445 0.02978 121 4YY 0.02159 -0.03490 0.01609 -0.04054 -0.02161 122 4ZZ -0.01670 0.02546 -0.00393 0.01120 0.05844 123 4XY -0.01300 0.01872 -0.00354 0.00229 0.02664 124 4XZ -0.02093 0.01022 -0.01858 0.02385 0.04099 125 4YZ -0.05084 0.05712 0.00587 -0.01187 0.02425 126 12 C 1S 0.00323 -0.00347 0.00228 -0.01764 0.01543 127 2S 0.20486 -0.46174 0.06354 0.17414 0.32558 128 2PX 0.03641 0.01213 -0.01980 0.04545 -0.02652 129 2PY 0.21466 -0.26237 0.01468 0.16384 0.10524 130 2PZ -0.10987 -0.01912 -0.08987 0.30128 -0.06714 131 3S -0.45130 1.23880 0.02802 -1.59444 -1.84461 132 3PX -0.06256 -0.09229 0.05197 -0.45871 0.07442 133 3PY -0.15682 0.57387 -0.08527 -0.45985 -0.26147 134 3PZ 0.25453 0.07098 0.54654 -2.10972 -0.31099 135 4XX 0.01445 -0.01001 -0.00732 0.05960 0.00796 136 4YY -0.06849 0.01292 0.01362 -0.02873 0.06732 137 4ZZ 0.07191 -0.04149 0.00556 -0.06532 -0.04731 138 4XY -0.03522 -0.00246 -0.02863 0.03827 0.03783 139 4XZ 0.00729 -0.02757 -0.01567 -0.03897 -0.00088 140 4YZ 0.00153 -0.01459 0.00061 -0.01420 -0.03254 141 13 C 1S 0.00466 0.00327 0.02684 0.00609 0.00343 142 2S -0.32920 -0.43941 -0.71789 -0.06124 0.05243 143 2PX 0.16597 0.29259 0.21726 -0.01279 0.00480 144 2PY 0.00280 -0.14263 -0.23353 0.05740 -0.08381 145 2PZ -0.11379 0.19272 0.21810 0.01151 -0.06801 146 3S 0.65793 0.97119 1.79031 -0.45097 -0.25280 147 3PX -0.28314 -0.52131 -0.27684 -0.56317 0.08922 148 3PY 0.03663 0.13537 0.68541 -0.50853 0.59435 149 3PZ 0.25440 -0.30290 -0.62221 0.25799 0.52451 150 4XX 0.02104 -0.01021 0.00610 -0.09694 -0.04298 151 4YY -0.05062 -0.06311 -0.04389 -0.00135 -0.00518 152 4ZZ 0.00228 0.04360 0.03688 0.08834 0.05743 153 4XY 0.01977 -0.01277 -0.02481 0.00807 0.00021 154 4XZ -0.05163 -0.04648 -0.06698 -0.00439 0.02804 155 4YZ -0.00539 -0.03808 -0.02023 -0.02947 -0.01096 156 14 C 1S 0.00466 0.00334 -0.02683 -0.00609 -0.00342 157 2S -0.32934 -0.44123 0.71670 0.06120 -0.05238 158 2PX 0.16601 0.29314 -0.21652 0.01280 -0.00482 159 2PY -0.00274 0.14317 -0.23315 0.05740 -0.08382 160 2PZ -0.11378 0.19327 -0.21765 -0.01150 0.06798 161 3S 0.65827 0.97566 -1.78771 0.45103 0.25267 162 3PX -0.28315 -0.52199 0.27554 0.56311 -0.08917 163 3PY -0.03687 -0.13700 0.68501 -0.50856 0.59442 164 3PZ 0.25441 -0.30441 0.62156 -0.25800 -0.52440 165 4XX 0.02104 -0.01019 -0.00612 0.09694 0.04299 166 4YY -0.05063 -0.06322 0.04372 0.00135 0.00518 167 4ZZ 0.00229 0.04370 -0.03677 -0.08834 -0.05743 168 4XY -0.01977 0.01283 -0.02479 0.00806 0.00020 169 4XZ -0.05165 -0.04665 0.06684 0.00438 -0.02805 170 4YZ 0.00540 0.03812 -0.02013 -0.02946 -0.01095 171 15 C 1S 0.00323 -0.00347 -0.00229 0.01764 -0.01543 172 2S 0.20489 -0.46156 -0.06464 -0.17415 -0.32556 173 2PX 0.03639 0.01209 0.01981 -0.04545 0.02651 174 2PY -0.21467 0.26231 0.01526 0.16387 0.10524 175 2PZ -0.10993 -0.01930 0.08982 -0.30125 0.06717 176 3S -0.45130 1.23877 -0.02512 1.59449 1.84452 177 3PX -0.06245 -0.09217 -0.05222 0.45877 -0.07442 178 3PY 0.15692 -0.57359 -0.08662 -0.46004 -0.26149 179 3PZ 0.25474 0.07218 -0.54634 2.10961 0.31086 180 4XX 0.01445 -0.01003 0.00730 -0.05960 -0.00797 181 4YY -0.06850 0.01295 -0.01361 0.02873 -0.06731 182 4ZZ 0.07192 -0.04147 -0.00565 0.06532 0.04731 183 4XY 0.03522 0.00254 -0.02861 0.03829 0.03782 184 4XZ 0.00729 -0.02761 0.01560 0.03898 0.00089 185 4YZ -0.00154 0.01459 0.00065 -0.01421 -0.03255 186 16 H 1S -0.31543 0.07920 -0.01442 -0.02670 0.12728 187 2S 0.57726 -0.73352 0.09515 0.50263 0.16349 188 3PX -0.02111 -0.00408 -0.02467 0.01509 0.01854 189 3PY -0.03773 0.03809 -0.00234 -0.03118 -0.01821 190 3PZ -0.00632 -0.00540 -0.00690 -0.02472 -0.00240 191 17 H 1S -0.18833 0.19292 -0.03214 0.08833 0.21880 192 2S 0.59389 -0.53538 -0.01399 -0.32502 0.21672 193 3PX -0.00938 0.01629 -0.00787 0.00138 0.00411 194 3PY -0.02099 0.01006 0.00268 0.01582 0.01867 195 3PZ -0.01446 0.03135 0.00311 0.00824 -0.01760 196 18 H 1S -0.18833 0.19283 0.03260 -0.08832 -0.21882 197 2S 0.59383 -0.53539 0.01270 0.32497 -0.21675 198 3PX -0.00938 0.01627 0.00791 -0.00138 -0.00411 199 3PY 0.02099 -0.01007 0.00266 0.01582 0.01867 200 3PZ -0.01446 0.03136 -0.00303 -0.00823 0.01760 201 19 H 1S -0.31544 0.07916 0.01452 0.02670 -0.12725 202 2S 0.57735 -0.73320 -0.09681 -0.50262 -0.16349 203 3PX -0.02111 -0.00415 0.02466 -0.01509 -0.01855 204 3PY 0.03774 -0.03808 -0.00243 -0.03119 -0.01821 205 3PZ -0.00632 -0.00542 0.00689 0.02471 0.00239 206 20 H 1S 0.14042 0.16481 -0.45808 0.15694 0.09069 207 2S -0.53047 -0.62374 0.95943 -0.14185 -0.04252 208 3PX -0.03044 -0.02886 0.04875 -0.00338 -0.00054 209 3PY 0.01910 0.00149 0.01491 -0.01084 0.00565 210 3PZ 0.03163 0.03360 -0.04021 -0.02386 -0.01508 211 21 H 1S 0.12383 0.33706 -0.43812 -0.33967 -0.19616 212 2S -0.05741 -0.78038 1.28674 0.16895 0.08255 213 3PX 0.00711 0.02371 -0.03032 0.00190 0.01566 214 3PY 0.00814 -0.00897 0.01952 0.01009 0.00158 215 3PZ -0.00753 -0.03821 0.06885 0.00287 0.00119 216 22 H 1S 0.14031 0.16363 0.45850 -0.15693 -0.09068 217 2S -0.53024 -0.62132 -0.96110 0.14181 0.04254 218 3PX -0.03043 -0.02874 -0.04883 0.00337 0.00054 219 3PY -0.01910 -0.00152 0.01490 -0.01084 0.00564 220 3PZ 0.03162 0.03349 0.04030 0.02386 0.01508 221 23 H 1S 0.12373 0.33594 0.43900 0.33970 0.19616 222 2S -0.05722 -0.77719 -1.28870 -0.16896 -0.08246 223 3PX 0.00710 0.02363 0.03039 -0.00190 -0.01566 224 3PY -0.00815 0.00892 0.01955 0.01010 0.00158 225 3PZ -0.00752 -0.03804 -0.06894 -0.00287 -0.00119 106 107 108 109 110 V V V V V Eigenvalues -- 1.02313 1.04773 1.06964 1.10423 1.12720 1 1 C 1S 0.00054 0.01980 0.00903 -0.01638 -0.00637 2 2S 0.29477 0.10223 0.53469 -0.25254 0.40924 3 2PX -0.08772 0.07437 -0.05605 0.10868 -0.21357 4 2PY 0.09494 0.13468 0.01381 -0.04062 0.24355 5 2PZ -0.01115 0.10314 0.10712 -0.05910 -0.08706 6 3S -2.38905 -0.03431 -1.81744 -0.09379 -1.28494 7 3PX -0.70791 -0.01297 -0.17502 -0.48804 0.91231 8 3PY -1.47040 -0.27667 -0.75959 0.32535 -0.95736 9 3PZ -0.87950 -0.25585 -0.63111 0.05991 1.04845 10 4XX -0.00261 0.04666 0.07263 -0.03037 -0.01348 11 4YY -0.02806 0.03846 -0.00588 -0.02893 0.00683 12 4ZZ -0.04294 -0.05105 -0.03085 -0.01542 0.02841 13 4XY -0.01486 -0.02723 -0.01629 0.01232 -0.00607 14 4XZ -0.09007 -0.03286 0.01444 0.00698 0.01694 15 4YZ -0.05030 0.01676 -0.00030 0.10436 0.06833 16 2 O 1S -0.00254 0.00180 0.00836 -0.01201 0.01322 17 2S 0.40381 0.09530 0.03788 -0.29823 0.20262 18 2PX 0.17858 -0.12177 0.21948 0.07582 0.06470 19 2PY -0.25949 -0.01259 0.28185 0.18443 -0.16879 20 2PZ 0.19867 0.10697 -0.26439 0.38103 -0.00565 21 3S -0.44851 -0.13830 0.11717 0.79464 -0.92266 22 3PX -0.62332 0.06339 -0.44028 -0.18710 0.09889 23 3PY 0.54953 0.08551 -0.39157 -0.29401 0.25521 24 3PZ -0.44815 -0.12450 0.30978 -0.73431 0.04210 25 4XX 0.14360 0.03770 -0.07139 -0.15978 0.04622 26 4YY 0.07746 -0.01208 0.08561 0.00951 0.06613 27 4ZZ 0.15072 0.05892 0.03747 -0.11118 0.08194 28 4XY 0.02496 0.02414 -0.03243 -0.04858 -0.01093 29 4XZ 0.05100 0.02135 0.10106 -0.02026 -0.01944 30 4YZ -0.00004 -0.01038 -0.00348 0.04985 0.02818 31 3 C 1S 0.00000 -0.01278 0.00000 0.02356 0.00000 32 2S 0.00005 -0.36829 -0.00011 0.43534 -0.00008 33 2PX 0.00003 -0.28095 -0.00008 0.09737 0.00000 34 2PY 0.22852 0.00004 -0.04996 -0.00001 0.06573 35 2PZ 0.00004 -0.09773 0.00000 0.03761 0.00000 36 3S -0.00016 1.20820 0.00038 -0.64545 0.00024 37 3PX -0.00004 0.42329 0.00016 -0.46892 -0.00002 38 3PY -0.93972 -0.00011 -0.16896 0.00005 -0.12571 39 3PZ -0.00011 0.27670 0.00000 0.10179 0.00002 40 4XX 0.00001 -0.06888 -0.00001 0.16057 0.00000 41 4YY 0.00000 -0.00098 0.00000 0.01015 0.00000 42 4ZZ -0.00001 0.02524 0.00000 -0.03602 0.00000 43 4XY -0.02025 -0.00003 0.15244 -0.00001 0.00910 44 4XZ 0.00001 -0.05794 0.00000 0.16289 0.00001 45 4YZ -0.01981 0.00002 -0.08369 0.00000 -0.05104 46 4 C 1S -0.00054 0.01981 -0.00902 -0.01638 0.00637 47 2S -0.29483 0.10238 -0.53466 -0.25248 -0.40913 48 2PX 0.08772 0.07436 0.05608 0.10866 0.21354 49 2PY 0.09498 -0.13468 0.01375 0.04059 0.24354 50 2PZ 0.01111 0.10316 -0.10710 -0.05911 0.08709 51 3S 2.38909 -0.03456 1.81739 -0.09418 1.28463 52 3PX 0.70788 -0.01281 0.17494 -0.48808 -0.91241 53 3PY -1.47057 0.27671 -0.75953 -0.32506 -0.95729 54 3PZ 0.87948 -0.25583 0.63095 0.05991 -1.04865 55 4XX 0.00259 0.04669 -0.07264 -0.03037 0.01348 56 4YY 0.02804 0.03846 0.00590 -0.02892 -0.00681 57 4ZZ 0.04295 -0.05106 0.03083 -0.01544 -0.02843 58 4XY -0.01485 0.02724 -0.01626 -0.01232 -0.00610 59 4XZ 0.09007 -0.03283 -0.01445 0.00697 -0.01692 60 4YZ -0.05031 -0.01677 -0.00032 -0.10437 0.06835 61 5 H 1S -0.00004 0.19148 0.00003 -0.18305 -0.00002 62 2S 0.00015 -0.74298 -0.00014 0.39148 -0.00006 63 3PX 0.00000 -0.01876 0.00000 0.05305 0.00000 64 3PY -0.01760 0.00001 -0.06375 0.00000 -0.03431 65 3PZ 0.00000 0.01162 0.00000 0.00878 0.00000 66 6 H 1S -0.00002 0.10534 0.00000 0.04908 -0.00001 67 2S 0.00005 -0.56080 -0.00018 0.39499 -0.00003 68 3PX 0.00000 0.02220 0.00001 0.00405 0.00000 69 3PY -0.01444 -0.00002 0.09958 -0.00001 0.00476 70 3PZ 0.00000 -0.02644 0.00000 0.06907 0.00001 71 7 O 1S 0.00254 0.00180 -0.00836 -0.01201 -0.01322 72 2S -0.40382 0.09519 -0.03785 -0.29820 -0.20269 73 2PX -0.17857 -0.12171 -0.21948 0.07585 -0.06465 74 2PY -0.25946 0.01241 0.28186 -0.18446 -0.16878 75 2PZ -0.19868 0.10679 0.26453 0.38103 0.00571 76 3S 0.44851 -0.13811 -0.11720 0.79456 0.92286 77 3PX 0.62333 0.06336 0.44019 -0.18716 -0.09906 78 3PY 0.54951 -0.08523 -0.39161 0.29404 0.25519 79 3PZ 0.44817 -0.12424 -0.30997 -0.73432 -0.04224 80 4XX -0.14360 0.03763 0.07141 -0.15977 -0.04625 81 4YY -0.07746 -0.01207 -0.08562 0.00953 -0.06615 82 4ZZ -0.15073 0.05890 -0.03745 -0.11117 -0.08196 83 4XY 0.02498 -0.02412 -0.03244 0.04859 -0.01093 84 4XZ -0.05101 0.02137 -0.10106 -0.02025 0.01944 85 4YZ -0.00005 0.01037 -0.00349 -0.04985 0.02818 86 8 H 1S 0.41754 0.06529 0.19461 0.04747 -0.32628 87 2S 0.09732 -0.27402 -0.01721 -0.03571 -0.12223 88 3PX -0.01953 -0.00680 -0.01593 0.02053 -0.03011 89 3PY 0.00821 0.02956 0.00984 -0.00454 -0.04647 90 3PZ -0.02245 0.00046 -0.00938 -0.00696 -0.02312 91 9 H 1S -0.41755 0.06526 -0.19459 0.04747 0.32624 92 2S -0.09727 -0.27405 0.01709 -0.03568 0.12231 93 3PX 0.01954 -0.00681 0.01594 0.02052 0.03010 94 3PY 0.00822 -0.02956 0.00983 0.00454 -0.04648 95 3PZ 0.02245 0.00046 0.00938 -0.00697 0.02313 96 10 C 1S -0.00159 -0.01435 0.01002 0.01279 0.01109 97 2S 0.29685 -0.24974 0.45167 0.22442 0.13584 98 2PX -0.06130 -0.23329 0.11539 -0.04287 -0.01771 99 2PY 0.00009 0.13697 0.08066 0.07295 0.02035 100 2PZ -0.05303 -0.02873 0.06439 -0.10026 0.00673 101 3S -1.50384 0.74994 -2.07258 -0.38354 -0.73030 102 3PX 0.36291 0.60252 -0.15850 0.06174 0.48418 103 3PY 0.46000 -0.77350 -1.04536 -0.07000 -0.47430 104 3PZ 0.58827 0.48666 -0.24462 0.32357 0.81582 105 4XX 0.03813 0.02798 0.00556 -0.03709 -0.03981 106 4YY 0.00632 0.01884 -0.01004 0.04241 -0.00194 107 4ZZ -0.02793 -0.07853 0.02858 0.02540 0.04373 108 4XY -0.01321 0.07595 -0.00501 0.01372 0.02771 109 4XZ 0.02412 0.00908 0.03513 -0.00216 -0.04660 110 4YZ -0.01919 -0.00281 -0.01128 -0.01507 0.02986 111 11 C 1S 0.00159 -0.01435 -0.01003 0.01279 -0.01109 112 2S -0.29682 -0.24973 -0.45190 0.22445 -0.13593 113 2PX 0.06135 -0.23323 -0.11549 -0.04286 0.01771 114 2PY 0.00010 -0.13697 0.08060 -0.07295 0.02036 115 2PZ 0.05302 -0.02870 -0.06439 -0.10025 -0.00670 116 3S 1.50391 0.74980 2.07330 -0.38386 0.73038 117 3PX -0.36305 0.60243 0.15868 0.06176 -0.48419 118 3PY 0.45995 0.77379 -1.04497 0.07012 -0.47422 119 3PZ -0.58840 0.48655 0.24462 0.32359 -0.81590 120 4XX -0.03814 0.02796 -0.00554 -0.03709 0.03983 121 4YY -0.00632 0.01884 0.01003 0.04241 0.00192 122 4ZZ 0.02795 -0.07852 -0.02862 0.02540 -0.04374 123 4XY -0.01319 -0.07595 -0.00503 -0.01372 0.02771 124 4XZ -0.02413 0.00907 -0.03513 -0.00216 0.04663 125 4YZ -0.01920 0.00281 -0.01129 0.01508 0.02987 126 12 C 1S 0.00627 -0.00962 0.00594 0.01340 -0.00038 127 2S 0.29504 -0.52107 -0.13602 0.06510 -0.41596 128 2PX 0.01759 -0.04634 -0.17007 -0.04210 -0.07771 129 2PY 0.01689 0.00009 -0.03210 -0.10791 0.15966 130 2PZ 0.20161 0.04524 0.08711 -0.04223 0.00187 131 3S -1.28290 1.15776 0.17206 -0.12948 0.08839 132 3PX -0.43170 -0.30541 0.13331 0.29766 0.40702 133 3PY 0.28650 -0.69118 0.58165 0.08163 0.08532 134 3PZ -1.10331 -0.44797 -0.06431 0.33427 -0.22014 135 4XX 0.02469 -0.13065 0.05088 -0.05280 0.06022 136 4YY 0.00678 0.06657 -0.06574 0.03470 -0.08213 137 4ZZ -0.01811 0.01438 0.00649 0.03292 -0.02467 138 4XY -0.02589 0.03216 -0.01627 -0.02885 0.06055 139 4XZ 0.02518 -0.03681 -0.00290 0.03090 -0.08595 140 4YZ 0.01583 0.03612 0.01492 0.01846 -0.04066 141 13 C 1S 0.00443 0.00054 -0.00210 -0.01140 -0.03088 142 2S 0.06411 0.13371 -0.05561 -0.21297 -0.41238 143 2PX -0.05175 -0.08355 0.01065 0.13267 0.17982 144 2PY 0.07370 -0.00344 0.02784 -0.05833 0.01728 145 2PZ 0.04820 -0.17263 0.06576 -0.11522 0.00077 146 3S -0.21789 -0.91352 0.53061 0.83130 1.59668 147 3PX 0.09649 -0.28639 0.01715 -0.24478 -1.02243 148 3PY -0.60605 -0.08479 -0.42659 0.29395 -0.19485 149 3PZ -0.08304 0.14176 -0.14419 0.39606 0.24640 150 4XX 0.00421 0.04810 0.00581 0.04554 -0.09342 151 4YY 0.00890 0.02121 0.00415 -0.00761 -0.01107 152 4ZZ 0.00219 -0.07747 -0.00205 -0.06588 0.04900 153 4XY 0.01125 -0.03524 0.01239 0.06782 -0.01351 154 4XZ -0.00547 0.03604 -0.00330 -0.01191 0.02187 155 4YZ -0.00457 -0.11264 0.01162 -0.05482 -0.00432 156 14 C 1S -0.00443 0.00054 0.00210 -0.01140 0.03087 157 2S -0.06419 0.13365 0.05556 -0.21299 0.41225 158 2PX 0.05179 -0.08351 -0.01069 0.13270 -0.17984 159 2PY 0.07370 0.00346 0.02785 0.05832 0.01729 160 2PZ -0.04815 -0.17262 -0.06581 -0.11521 -0.00075 161 3S 0.21821 -0.91316 -0.53070 0.83152 -1.59625 162 3PX -0.09647 -0.28650 -0.01726 -0.24487 1.02247 163 3PY -0.60605 0.08488 -0.42661 -0.29379 -0.19506 164 3PZ 0.08301 0.14175 0.14421 0.39608 -0.24647 165 4XX -0.00422 0.04810 -0.00578 0.04553 0.09343 166 4YY -0.00892 0.02119 -0.00416 -0.00760 0.01106 167 4ZZ -0.00217 -0.07746 0.00202 -0.06587 -0.04902 168 4XY 0.01123 0.03524 0.01240 -0.06783 -0.01351 169 4XZ 0.00545 0.03605 0.00332 -0.01191 -0.02184 170 4YZ -0.00460 0.11264 0.01167 0.05482 -0.00428 171 15 C 1S -0.00627 -0.00962 -0.00594 0.01340 0.00038 172 2S -0.29486 -0.52121 0.13593 0.06509 0.41603 173 2PX -0.01759 -0.04642 0.17004 -0.04210 0.07774 174 2PY 0.01693 -0.00008 -0.03210 0.10794 0.15965 175 2PZ -0.20158 0.04523 -0.08707 -0.04220 -0.00188 176 3S 1.28238 1.15814 -0.17212 -0.12946 -0.08863 177 3PX 0.43180 -0.30522 -0.13341 0.29770 -0.40690 178 3PY 0.28606 0.69105 0.58184 -0.08188 0.08537 179 3PZ 1.10327 -0.44771 0.06408 0.33417 0.22028 180 4XX -0.02465 -0.13063 -0.05093 -0.05278 -0.06025 181 4YY -0.00680 0.06655 0.06577 0.03468 0.08216 182 4ZZ 0.01811 0.01439 -0.00649 0.03292 0.02466 183 4XY -0.02587 -0.03214 -0.01629 0.02885 0.06052 184 4XZ -0.02517 -0.03682 0.00289 0.03091 0.08595 185 4YZ 0.01585 -0.03611 0.01492 -0.01846 -0.04066 186 16 H 1S -0.00699 0.29509 -0.16543 0.15405 -0.08196 187 2S 0.15187 -0.21727 -0.11024 -0.17498 0.02966 188 3PX -0.02841 0.00864 0.00100 -0.00831 0.04039 189 3PY -0.00283 0.02455 0.00940 0.01950 -0.01126 190 3PZ -0.00660 0.00694 -0.00248 0.01925 -0.02249 191 17 H 1S -0.06162 -0.36104 -0.04960 0.03949 0.29545 192 2S -0.00889 -0.45586 -0.16071 -0.18757 0.22640 193 3PX -0.01889 0.01165 0.00985 -0.00847 0.02461 194 3PY -0.00349 0.01115 0.00096 0.01061 0.02003 195 3PZ 0.01817 -0.00621 0.02120 0.01002 -0.00873 196 18 H 1S 0.06173 -0.36100 0.04946 0.03949 -0.29545 197 2S 0.00895 -0.45591 0.16047 -0.18757 -0.22640 198 3PX 0.01889 0.01166 -0.00984 -0.00847 -0.02460 199 3PY -0.00349 -0.01116 0.00096 -0.01061 0.02003 200 3PZ -0.01816 -0.00621 -0.02120 0.01003 0.00872 201 19 H 1S 0.00691 0.29501 0.16555 0.15398 0.08199 202 2S -0.15185 -0.21734 0.11021 -0.17502 -0.02963 203 3PX 0.02841 0.00865 -0.00100 -0.00831 -0.04039 204 3PY -0.00283 -0.02455 0.00939 -0.01950 -0.01125 205 3PZ 0.00660 0.00693 0.00248 0.01925 0.02250 206 20 H 1S -0.03797 -0.10837 -0.00637 -0.09652 0.33143 207 2S -0.24578 0.03049 -0.05593 -0.38765 0.48749 208 3PX 0.00389 -0.00151 0.00841 -0.02614 0.00301 209 3PY -0.02072 0.00650 -0.00984 0.02781 0.02652 210 3PZ 0.00333 -0.03013 0.00755 0.00527 -0.00662 211 21 H 1S -0.02221 -0.08161 0.01772 -0.02003 -0.04715 212 2S -0.11048 0.36193 0.04509 0.07897 0.36782 213 3PX -0.00668 -0.02290 -0.00502 -0.00273 0.02412 214 3PY 0.00322 -0.04655 -0.00378 -0.03846 -0.00724 215 3PZ 0.00073 0.04079 0.00663 0.02022 -0.00537 216 22 H 1S 0.03801 -0.10835 0.00631 -0.09651 -0.33149 217 2S 0.24573 0.03057 0.05593 -0.38762 -0.48749 218 3PX -0.00390 -0.00151 -0.00841 -0.02614 -0.00301 219 3PY -0.02073 -0.00650 -0.00984 -0.02781 0.02652 220 3PZ -0.00331 -0.03013 -0.00757 0.00527 0.00660 221 23 H 1S 0.02226 -0.08162 -0.01776 -0.02005 0.04710 222 2S 0.11039 0.36200 -0.04502 0.07898 -0.36796 223 3PX 0.00670 -0.02289 0.00501 -0.00272 -0.02412 224 3PY 0.00320 0.04656 -0.00376 0.03846 -0.00723 225 3PZ -0.00074 0.04079 -0.00661 0.02023 0.00537 111 112 113 114 115 V V V V V Eigenvalues -- 1.13630 1.17156 1.20900 1.21395 1.23385 1 1 C 1S 0.00631 -0.01250 0.00268 -0.00618 0.02298 2 2S -0.24190 -0.20685 -0.11450 -0.46758 0.46285 3 2PX 0.06489 0.08602 0.08195 0.18566 -0.17236 4 2PY -0.03074 -0.01755 0.04749 0.04862 -0.08762 5 2PZ -0.05690 0.10305 -0.11725 -0.02136 -0.00164 6 3S 0.29429 0.56953 -0.69035 1.13929 -0.91730 7 3PX 0.37782 0.19705 -0.56271 -0.16202 0.59998 8 3PY 0.20520 0.15159 -0.64709 -0.36006 0.43946 9 3PZ 0.17667 0.09438 0.17591 0.15206 0.18254 10 4XX 0.04316 -0.12301 -0.00403 0.03633 0.12743 11 4YY -0.05101 -0.02452 -0.01303 -0.05941 0.00373 12 4ZZ 0.04079 0.11507 -0.01118 0.03101 -0.06063 13 4XY 0.05690 -0.18234 -0.02240 -0.06966 -0.03901 14 4XZ -0.02134 -0.04341 -0.04823 -0.04643 -0.03957 15 4YZ -0.01862 0.06348 0.03311 -0.01550 0.08187 16 2 O 1S -0.00037 0.01622 -0.00677 0.01228 -0.00901 17 2S 0.01140 0.25288 -0.14871 0.20288 0.01174 18 2PX 0.01733 -0.01029 0.08367 -0.33670 -0.19486 19 2PY 0.16486 0.20348 -0.00925 -0.15860 0.02707 20 2PZ -0.31338 -0.00834 0.12842 0.11406 -0.02698 21 3S 0.03865 -0.54468 0.35424 -0.56293 0.29222 22 3PX 0.15957 0.04643 -0.21755 0.81608 0.41133 23 3PY -0.22373 -0.36595 0.08895 0.30960 0.03962 24 3PZ 0.60670 0.15727 -0.33396 -0.15532 0.15286 25 4XX -0.02960 0.12990 -0.06759 0.09616 -0.06264 26 4YY 0.06868 0.03496 -0.04735 -0.05308 -0.00049 27 4ZZ -0.04393 0.05273 -0.00621 0.14876 0.03197 28 4XY 0.01787 0.06255 0.00255 -0.03227 -0.01322 29 4XZ 0.00180 0.04003 -0.02779 0.02153 0.04127 30 4YZ -0.04138 0.06420 0.05205 0.08363 -0.02032 31 3 C 1S 0.04653 0.03747 0.00000 -0.00458 0.03584 32 2S 0.81488 0.63129 0.00002 -0.04417 0.58858 33 2PX 0.08301 -0.32435 -0.00007 0.06260 0.01994 34 2PY 0.00000 0.00001 0.00990 0.00002 0.00000 35 2PZ -0.02574 0.02157 0.00009 -0.06231 -0.06498 36 3S -2.17565 -0.89161 0.00065 -0.39249 -1.74752 37 3PX -0.04091 0.63330 0.00053 -0.41786 -0.03889 38 3PY -0.00003 0.00008 -0.18292 -0.00024 0.00001 39 3PZ -0.17966 -0.49883 -0.00080 0.60418 0.38980 40 4XX 0.02449 -0.04827 -0.00002 0.02532 0.02339 41 4YY 0.01379 0.12775 -0.00010 0.06313 0.00730 42 4ZZ 0.06813 0.04301 0.00020 -0.14769 0.00778 43 4XY 0.00002 -0.00001 0.05030 0.00009 0.00001 44 4XZ 0.02745 -0.02588 0.00027 -0.19115 -0.04931 45 4YZ -0.00002 0.00001 -0.00313 -0.00002 -0.00001 46 4 C 1S 0.00631 -0.01250 -0.00266 -0.00619 0.02298 47 2S -0.24201 -0.20695 0.11574 -0.46726 0.46283 48 2PX 0.06494 0.08603 -0.08243 0.18546 -0.17234 49 2PY 0.03079 0.01756 0.04760 -0.04847 0.08762 50 2PZ -0.05692 0.10306 0.11731 -0.02100 -0.00164 51 3S 0.29458 0.56989 0.68717 1.14100 -0.91721 52 3PX 0.37765 0.19704 0.56300 -0.16075 0.59994 53 3PY -0.20546 -0.15186 -0.64807 0.35832 -0.43959 54 3PZ 0.17657 0.09424 -0.17643 0.15119 0.18248 55 4XX 0.04314 -0.12300 0.00392 0.03634 0.12742 56 4YY -0.05102 -0.02451 0.01320 -0.05938 0.00375 57 4ZZ 0.04080 0.11505 0.01109 0.03104 -0.06063 58 4XY -0.05690 0.18234 -0.02263 0.06960 0.03901 59 4XZ -0.02135 -0.04342 0.04837 -0.04629 -0.03957 60 4YZ 0.01862 -0.06349 0.03308 0.01560 -0.08186 61 5 H 1S 0.17528 0.19911 0.00018 -0.14826 0.12184 62 2S 0.49846 0.44680 0.00006 -0.06744 0.07769 63 3PX -0.00325 0.02853 0.00011 -0.07736 -0.03306 64 3PY -0.00001 0.00001 -0.00759 -0.00002 -0.00001 65 3PZ -0.00484 -0.00040 -0.00001 0.00895 -0.00217 66 6 H 1S 0.05558 0.08949 -0.00022 0.15453 0.18059 67 2S 0.54702 -0.27077 -0.00026 0.18999 0.36539 68 3PX -0.00961 0.01790 0.00004 -0.02622 -0.00964 69 3PY 0.00001 -0.00001 0.00325 0.00002 0.00001 70 3PZ 0.00254 -0.04097 0.00004 -0.02779 0.00231 71 7 O 1S -0.00038 0.01622 0.00673 0.01229 -0.00900 72 2S 0.01131 0.25293 0.14808 0.20326 0.01176 73 2PX 0.01728 -0.01025 -0.08273 -0.33693 -0.19484 74 2PY -0.16484 -0.20351 -0.00966 0.15856 -0.02707 75 2PZ -0.31337 -0.00836 -0.12867 0.11377 -0.02699 76 3S 0.03893 -0.54479 -0.35251 -0.56365 0.29217 77 3PX 0.15961 0.04631 0.21527 0.81656 0.41128 78 3PY 0.22367 0.36603 0.08974 -0.30936 -0.03962 79 3PZ 0.60666 0.15728 0.33423 -0.15454 0.15285 80 4XX -0.02960 0.12990 0.06730 0.09636 -0.06262 81 4YY 0.06864 0.03499 0.04748 -0.05295 -0.00049 82 4ZZ -0.04397 0.05275 0.00578 0.14874 0.03196 83 4XY -0.01788 -0.06257 0.00247 0.03226 0.01320 84 4XZ 0.00178 0.04004 0.02772 0.02162 0.04128 85 4YZ 0.04140 -0.06421 0.05228 -0.08349 0.02033 86 8 H 1S 0.17049 0.25097 0.01408 -0.00234 0.11700 87 2S -0.00891 -0.31206 0.10105 -0.34620 0.52292 88 3PX -0.01776 0.05990 -0.00779 -0.00747 0.01405 89 3PY -0.00463 -0.00049 -0.01535 0.01642 -0.00352 90 3PZ -0.01383 -0.05334 -0.00770 -0.01679 0.01514 91 9 H 1S 0.17051 0.25100 -0.01409 -0.00230 0.11700 92 2S -0.00889 -0.31203 -0.10014 -0.34636 0.52294 93 3PX -0.01775 0.05990 0.00780 -0.00745 0.01404 94 3PY 0.00462 0.00049 -0.01530 -0.01647 0.00352 95 3PZ -0.01382 -0.05334 0.00774 -0.01676 0.01514 96 10 C 1S 0.02214 -0.01643 -0.02062 0.01554 0.00636 97 2S 0.57684 -0.58562 -0.55747 0.27274 -0.00395 98 2PX 0.00331 -0.08157 0.08775 0.02335 -0.07872 99 2PY 0.02591 0.06482 -0.09587 -0.04245 0.01063 100 2PZ -0.09173 0.07842 0.11760 -0.01081 -0.05005 101 3S -1.41025 2.02742 0.78816 -1.07020 -0.48042 102 3PX 0.21484 -0.06245 -0.14187 -0.14308 0.14209 103 3PY -0.00691 -0.49547 -0.19564 0.47122 0.18401 104 3PZ 0.74868 -0.59417 -0.71385 0.10226 0.39102 105 4XX -0.07256 -0.01014 0.06132 -0.05360 -0.00997 106 4YY 0.08498 -0.07944 -0.01216 0.03051 0.02673 107 4ZZ 0.05896 0.04698 -0.10455 0.05545 -0.00244 108 4XY 0.07107 -0.00096 0.00549 0.01525 -0.18909 109 4XZ -0.03087 -0.07910 0.00090 -0.06893 0.03666 110 4YZ -0.07199 0.05106 -0.03121 -0.05615 0.04013 111 11 C 1S 0.02214 -0.01643 0.02057 0.01558 0.00637 112 2S 0.57672 -0.58540 0.55674 0.27413 -0.00379 113 2PX 0.00330 -0.08158 -0.08782 0.02310 -0.07873 114 2PY -0.02590 -0.06484 -0.09599 0.04219 -0.01065 115 2PZ -0.09175 0.07841 -0.11759 -0.01114 -0.05006 116 3S -1.40953 2.02661 -0.78513 -1.07180 -0.48086 117 3PX 0.21476 -0.06243 0.14228 -0.14266 0.14204 118 3PY 0.00652 0.49563 -0.19427 -0.47196 -0.18388 119 3PZ 0.74857 -0.59410 0.71358 0.10427 0.39105 120 4XX -0.07256 -0.01014 -0.06117 -0.05376 -0.00997 121 4YY 0.08498 -0.07943 0.01209 0.03053 0.02673 122 4ZZ 0.05896 0.04698 0.10437 0.05572 -0.00242 123 4XY -0.07106 0.00096 0.00550 -0.01522 0.18909 124 4XZ -0.03087 -0.07910 -0.00071 -0.06892 0.03668 125 4YZ 0.07200 -0.05106 -0.03137 0.05606 -0.04012 126 12 C 1S -0.02629 0.01100 -0.01564 0.00978 -0.01907 127 2S -0.70051 0.35124 -0.07797 -0.19062 -0.34096 128 2PX -0.04017 0.02337 -0.03145 -0.19854 -0.08682 129 2PY 0.04376 -0.08179 -0.35471 -0.07899 -0.03500 130 2PZ 0.02639 0.14046 0.05629 0.00688 -0.00432 131 3S 2.57460 -1.45570 1.49745 0.60394 0.54400 132 3PX -0.18378 -0.41026 0.43475 0.42968 0.85309 133 3PY -0.57808 0.50007 1.68927 0.27542 0.24158 134 3PZ -0.03545 -0.94442 -0.34217 0.47730 0.47313 135 4XX -0.04973 0.05696 0.06346 0.07954 -0.00747 136 4YY -0.01980 0.01218 -0.11078 -0.06390 -0.00202 137 4ZZ 0.00724 -0.04852 0.02079 0.00807 -0.04744 138 4XY -0.08646 -0.07499 -0.04025 -0.04063 -0.01698 139 4XZ -0.01861 0.06025 0.08734 -0.00507 0.05297 140 4YZ 0.01443 0.00223 -0.06145 0.01592 -0.01448 141 13 C 1S 0.01772 0.01223 -0.00427 0.01168 -0.05061 142 2S 0.27809 0.17958 0.00062 0.21144 -0.98131 143 2PX -0.03576 -0.00669 0.13116 0.15158 -0.13960 144 2PY 0.02914 0.01405 -0.03726 -0.05607 0.06300 145 2PZ -0.11742 0.06170 -0.00133 -0.05081 -0.00424 146 3S -1.37185 -0.59744 0.87368 -0.04497 2.20085 147 3PX -0.29400 0.08318 -0.53322 -0.17059 0.40873 148 3PY -0.33706 -0.27380 -1.01115 0.08321 0.29869 149 3PZ 0.02916 0.01811 0.48218 0.24609 0.10039 150 4XX 0.01498 0.00095 -0.05401 -0.01430 -0.07031 151 4YY 0.03013 0.02316 0.02666 0.03249 -0.07753 152 4ZZ -0.01291 0.01157 0.04212 0.02769 -0.01849 153 4XY -0.02235 0.07911 0.06607 0.05650 0.04540 154 4XZ -0.05497 -0.06986 0.00867 -0.04564 -0.03019 155 4YZ -0.02729 0.05836 0.04669 0.06687 0.06995 156 14 C 1S 0.01772 0.01223 0.00425 0.01170 -0.05061 157 2S 0.27819 0.17963 -0.00109 0.21156 -0.98133 158 2PX -0.03580 -0.00670 -0.13155 0.15119 -0.13962 159 2PY -0.02912 -0.01405 -0.03738 0.05596 -0.06299 160 2PZ -0.11745 0.06170 0.00144 -0.05079 -0.00424 161 3S -1.37235 -0.59759 -0.87381 -0.04784 2.20084 162 3PX -0.29380 0.08338 0.53350 -0.16892 0.40879 163 3PY 0.33683 0.27362 -1.01093 -0.08605 -0.29891 164 3PZ 0.02923 0.01814 -0.48290 0.24464 0.10028 165 4XX 0.01500 0.00095 0.05406 -0.01414 -0.07031 166 4YY 0.03013 0.02317 -0.02675 0.03243 -0.07752 167 4ZZ -0.01291 0.01157 -0.04219 0.02755 -0.01851 168 4XY 0.02236 -0.07910 0.06624 -0.05631 -0.04539 169 4XZ -0.05497 -0.06986 -0.00852 -0.04568 -0.03019 170 4YZ 0.02730 -0.05834 0.04689 -0.06674 -0.06994 171 15 C 1S -0.02629 0.01101 0.01561 0.00982 -0.01907 172 2S -0.70040 0.35144 0.07855 -0.19037 -0.34094 173 2PX -0.04014 0.02340 0.03199 -0.19844 -0.08682 174 2PY -0.04377 0.08178 -0.35493 0.07802 0.03496 175 2PZ 0.02635 0.14045 -0.05634 0.00672 -0.00434 176 3S 2.57452 -1.45635 -1.49917 0.59979 0.54378 177 3PX -0.18379 -0.41036 -0.43597 0.42835 0.85305 178 3PY 0.57841 -0.49995 1.69020 -0.27076 -0.24146 179 3PZ -0.03526 -0.94443 0.34092 0.47822 0.47325 180 4XX -0.04975 0.05696 -0.06368 0.07937 -0.00748 181 4YY -0.01978 0.01219 0.11097 -0.06358 -0.00201 182 4ZZ 0.00724 -0.04851 -0.02080 0.00800 -0.04744 183 4XY 0.08647 0.07496 -0.04037 0.04054 0.01695 184 4XZ -0.01859 0.06026 -0.08735 -0.00530 0.05296 185 4YZ -0.01444 -0.00223 -0.06138 -0.01611 0.01448 186 16 H 1S -0.01171 0.01776 -0.53010 -0.04378 -0.09882 187 2S -0.13532 -0.01568 -0.81069 -0.19965 -0.28805 188 3PX -0.02974 -0.03688 0.00789 0.03914 0.00751 189 3PY 0.02131 0.00194 0.01489 0.01828 0.00445 190 3PZ -0.00644 -0.01154 -0.02285 0.01394 0.01822 191 17 H 1S -0.07150 -0.01177 -0.01437 0.13921 0.00426 192 2S -0.07603 -0.18257 -0.10194 0.20867 -0.23136 193 3PX -0.04742 0.00460 -0.03067 -0.04106 0.04267 194 3PY -0.01032 0.01239 -0.02429 0.00489 0.00399 195 3PZ 0.01696 0.01303 0.03346 0.01533 -0.02467 196 18 H 1S -0.07153 -0.01184 0.01395 0.13928 0.00424 197 2S -0.07603 -0.18264 0.10134 0.20903 -0.23138 198 3PX -0.04743 0.00461 0.03078 -0.04099 0.04268 199 3PY 0.01032 -0.01239 -0.02428 -0.00496 -0.00399 200 3PZ 0.01695 0.01303 -0.03351 0.01524 -0.02467 201 19 H 1S -0.01163 0.01782 0.53027 -0.04230 -0.09875 202 2S -0.13520 -0.01559 0.81134 -0.19740 -0.28796 203 3PX -0.02975 -0.03688 -0.00799 0.03910 0.00752 204 3PY -0.02131 -0.00193 0.01494 -0.01824 -0.00445 205 3PZ -0.00643 -0.01154 0.02281 0.01401 0.01822 206 20 H 1S 0.05331 0.09747 0.07602 0.05305 -0.16154 207 2S 0.03397 0.13764 0.13079 -0.16319 -0.18187 208 3PX 0.01551 -0.00150 0.01338 -0.00464 0.01260 209 3PY 0.01238 0.02729 -0.02503 0.00470 0.01059 210 3PZ 0.02837 0.02672 -0.03834 0.03782 0.02198 211 21 H 1S 0.06863 0.05104 -0.16731 0.04148 -0.17249 212 2S 0.36579 0.15035 -0.20218 0.22720 -0.37617 213 3PX -0.00360 0.04879 0.02083 0.00423 0.02516 214 3PY -0.00452 0.01297 -0.03960 0.00107 0.02292 215 3PZ 0.01419 -0.00956 0.01985 0.00091 -0.01398 216 22 H 1S 0.05326 0.09742 -0.07616 0.05276 -0.16155 217 2S 0.03391 0.13759 -0.13036 -0.16366 -0.18186 218 3PX 0.01551 -0.00150 -0.01337 -0.00468 0.01260 219 3PY -0.01238 -0.02729 -0.02502 -0.00477 -0.01060 220 3PZ 0.02837 0.02673 0.03823 0.03793 0.02199 221 23 H 1S 0.06863 0.05103 0.16722 0.04194 -0.17246 222 2S 0.36570 0.15036 0.20160 0.22770 -0.37610 223 3PX -0.00360 0.04879 -0.02086 0.00417 0.02516 224 3PY 0.00452 -0.01298 -0.03958 -0.00118 -0.02292 225 3PZ 0.01419 -0.00957 -0.01985 0.00086 -0.01398 116 117 118 119 120 V V V V V Eigenvalues -- 1.27720 1.30263 1.35071 1.37195 1.37799 1 1 C 1S 0.02315 -0.00623 0.01496 0.00680 0.00626 2 2S 0.55069 -0.12073 -0.01469 0.08707 0.19329 3 2PX -0.00725 -0.04207 0.02555 -0.08654 -0.10508 4 2PY -0.04395 0.04203 -0.03315 0.00510 0.01658 5 2PZ 0.17966 -0.09601 -0.06207 -0.00763 0.06010 6 3S -2.17767 0.06718 -0.17722 -0.10748 -0.51244 7 3PX -0.53056 -0.00504 0.60767 0.17079 0.58918 8 3PY -0.97566 -0.10234 -1.01219 0.03855 -0.95646 9 3PZ -0.92073 0.04429 0.50932 0.02749 -0.27184 10 4XX 0.09438 -0.08058 0.16401 -0.06866 -0.05101 11 4YY -0.01262 0.03908 -0.01147 0.02162 -0.01361 12 4ZZ -0.07491 -0.01583 -0.09060 0.05583 0.08155 13 4XY -0.00554 -0.19415 0.00187 0.01549 -0.04449 14 4XZ 0.04161 -0.07979 -0.00583 -0.01013 0.05136 15 4YZ -0.00145 0.08715 0.00040 -0.01534 -0.04870 16 2 O 1S -0.00969 0.01285 -0.00852 -0.00015 0.00872 17 2S -0.06151 0.06498 -0.08973 0.04014 0.18111 18 2PX -0.14549 0.22244 -0.35904 -0.04549 -0.05480 19 2PY 0.03488 -0.10133 -0.18565 0.00548 0.00077 20 2PZ 0.10099 -0.09936 -0.25350 -0.03706 -0.25576 21 3S 0.73235 -0.56687 0.12407 -0.08717 -0.46547 22 3PX 0.07379 -0.50714 1.13834 0.07670 0.28649 23 3PY 0.06753 0.02771 0.57064 0.00361 0.11266 24 3PZ -0.12290 0.06951 0.80496 0.02811 0.67754 25 4XX -0.05124 0.06287 -0.10237 0.05938 0.22245 26 4YY -0.00255 -0.11235 -0.12432 -0.02169 0.02990 27 4ZZ -0.01847 0.15361 0.13647 -0.00486 -0.10638 28 4XY -0.05177 0.10067 -0.09161 -0.00172 0.08620 29 4XZ 0.08089 -0.01767 0.02810 -0.01683 0.01840 30 4YZ -0.00187 0.00884 -0.03726 0.03470 -0.11720 31 3 C 1S -0.00001 -0.04026 0.00000 0.00174 0.00000 32 2S -0.00012 -0.73456 -0.00006 -0.00617 0.00008 33 2PX 0.00003 0.09642 0.00000 0.01862 -0.00001 34 2PY -0.03946 0.00001 0.18119 0.00003 0.07777 35 2PZ 0.00000 0.03297 0.00001 -0.02264 0.00002 36 3S 0.00019 1.80967 0.00020 -0.06958 -0.00025 37 3PX -0.00005 -0.00796 0.00000 -0.05171 0.00004 38 3PY 0.23430 0.00004 1.11972 0.00011 0.35191 39 3PZ 0.00002 -0.34334 0.00001 0.10456 -0.00001 40 4XX 0.00000 -0.10872 0.00000 0.00520 0.00001 41 4YY 0.00000 0.07237 0.00002 0.02441 -0.00004 42 4ZZ -0.00001 -0.01734 -0.00001 -0.03120 0.00003 43 4XY 0.00540 -0.00002 0.01132 -0.00015 -0.30331 44 4XZ -0.00002 -0.10709 0.00001 -0.05232 0.00003 45 4YZ -0.00109 0.00003 -0.28565 0.00015 0.26539 46 4 C 1S -0.02316 -0.00622 -0.01496 0.00679 -0.00627 47 2S -0.55078 -0.12063 0.01477 0.08670 -0.19342 48 2PX 0.00727 -0.04207 -0.02558 -0.08638 0.10521 49 2PY -0.04396 -0.04201 -0.03315 -0.00511 0.01658 50 2PZ -0.17971 -0.09597 0.06209 -0.00774 -0.06011 51 3S 2.17783 0.06681 0.17702 -0.10648 0.51274 52 3PX 0.53047 -0.00510 -0.60769 0.17029 -0.58941 53 3PY -0.97563 0.10234 -1.01222 -0.03952 -0.95634 54 3PZ 0.92068 0.04414 -0.50946 0.02800 0.27177 55 4XX -0.09438 -0.08053 -0.16403 -0.06857 0.05108 56 4YY 0.01262 0.03909 0.01149 0.02164 0.01357 57 4ZZ 0.07491 -0.01589 0.09060 0.05572 -0.08158 58 4XY -0.00549 0.19415 0.00188 -0.01554 -0.04451 59 4XZ -0.04163 -0.07979 0.00583 -0.01021 -0.05133 60 4YZ -0.00146 -0.08716 0.00041 0.01529 -0.04870 61 5 H 1S -0.00003 -0.15472 -0.00001 -0.01241 0.00003 62 2S -0.00002 -0.12189 -0.00002 -0.01754 0.00005 63 3PX 0.00000 -0.02958 0.00000 -0.01792 0.00002 64 3PY 0.01184 0.00001 -0.06371 0.00007 0.13697 65 3PZ 0.00000 0.00038 0.00000 0.00243 0.00000 66 6 H 1S -0.00003 -0.25611 -0.00002 0.01306 0.00002 67 2S 0.00000 -0.26643 -0.00003 0.03530 0.00002 68 3PX 0.00000 -0.00999 0.00000 -0.00524 0.00000 69 3PY 0.00756 -0.00001 0.08193 -0.00006 -0.11926 70 3PZ 0.00000 -0.04513 0.00000 -0.00553 0.00000 71 7 O 1S 0.00970 0.01285 0.00852 -0.00016 -0.00873 72 2S 0.06150 0.06500 0.08972 0.03997 -0.18117 73 2PX 0.14551 0.22243 0.35908 -0.04547 0.05479 74 2PY 0.03496 0.10131 -0.18569 -0.00545 0.00077 75 2PZ -0.10098 -0.09930 0.25349 -0.03684 0.25580 76 3S -0.73244 -0.56683 -0.12408 -0.08683 0.46568 77 3PX -0.07380 -0.50719 -1.13848 0.07657 -0.28639 78 3PY 0.06740 -0.02765 0.57078 -0.00356 0.11263 79 3PZ 0.12287 0.06940 -0.80495 0.02755 -0.67752 80 4XX 0.05124 0.06283 0.10237 0.05914 -0.22251 81 4YY 0.00251 -0.11233 0.12433 -0.02173 -0.02984 82 4ZZ 0.01851 0.15365 -0.13648 -0.00472 0.10633 83 4XY -0.05177 -0.10066 -0.09162 0.00179 0.08624 84 4XZ -0.08091 -0.01764 -0.02812 -0.01685 -0.01839 85 4YZ -0.00188 -0.00887 -0.03723 -0.03479 -0.11717 86 8 H 1S 0.16285 -0.01077 0.04158 0.03910 0.10000 87 2S 0.21468 0.00838 -0.00758 0.02743 0.26155 88 3PX 0.02554 0.09341 0.01212 0.01407 -0.06512 89 3PY -0.00162 0.02329 -0.05503 0.00270 0.02323 90 3PZ -0.03210 -0.01896 -0.05153 0.00465 0.02941 91 9 H 1S -0.16290 -0.01077 -0.04157 0.03900 -0.10008 92 2S -0.21472 0.00837 0.00760 0.02715 -0.26162 93 3PX -0.02552 0.09342 -0.01212 0.01414 0.06510 94 3PY -0.00162 -0.02328 -0.05503 -0.00265 0.02324 95 3PZ 0.03209 -0.01898 0.05153 0.00461 -0.02943 96 10 C 1S -0.03099 0.01314 0.01404 0.00145 -0.01845 97 2S -0.60816 0.41563 0.33425 -0.09555 -0.35655 98 2PX -0.17337 0.06266 0.01922 0.11697 0.09401 99 2PY 0.01265 0.05596 -0.06562 -0.13418 -0.00154 100 2PZ -0.08413 -0.08096 -0.04371 0.08470 0.03779 101 3S 1.70059 -0.80443 -1.90284 -0.62797 1.77439 102 3PX 1.25050 0.03172 0.20770 -0.28231 -0.36597 103 3PY -0.12199 -0.05830 0.27064 0.80413 0.86195 104 3PZ 1.53467 0.41537 0.69885 -0.34899 -0.76355 105 4XX 0.05650 -0.16484 0.04818 0.05049 0.08614 106 4YY -0.00909 0.06354 0.00948 -0.01165 -0.00017 107 4ZZ -0.12561 0.09148 -0.03437 -0.05496 -0.10587 108 4XY 0.00458 0.01863 0.01168 -0.08499 0.00939 109 4XZ -0.00925 -0.03285 0.03495 0.08022 0.10788 110 4YZ 0.08714 -0.00346 -0.01684 0.00152 0.01146 111 11 C 1S 0.03099 0.01314 -0.01404 0.00149 0.01845 112 2S 0.60835 0.41569 -0.33428 -0.09484 0.35668 113 2PX 0.17339 0.06260 -0.01920 0.11685 -0.09415 114 2PY 0.01261 -0.05596 -0.06561 0.13417 -0.00168 115 2PZ 0.08409 -0.08100 0.04372 0.08465 -0.03791 116 3S -1.70097 -0.80501 1.90285 -0.63168 -1.77378 117 3PX -1.25048 0.03213 -0.20772 -0.28163 0.36632 118 3PY -0.12179 0.05851 0.27065 -0.80251 0.86273 119 3PZ -1.53451 0.41608 -0.69890 -0.34758 0.76406 120 4XX -0.05652 -0.16484 -0.04816 0.05037 -0.08615 121 4YY 0.00910 0.06354 -0.00948 -0.01165 0.00018 122 4ZZ 0.12563 0.09147 0.03435 -0.05480 0.10589 123 4XY 0.00454 -0.01861 0.01168 0.08498 0.00926 124 4XZ 0.00926 -0.03287 -0.03494 0.08007 -0.10794 125 4YZ 0.08715 0.00344 -0.01684 -0.00150 0.01148 126 12 C 1S 0.01106 0.00414 0.00453 -0.01994 0.00964 127 2S -0.13869 0.06471 0.31127 -0.21359 -0.05321 128 2PX -0.09138 0.03623 0.07035 -0.02224 -0.10001 129 2PY 0.09150 -0.00937 -0.07564 -0.07426 0.01867 130 2PZ -0.04898 -0.03635 0.07189 -0.01994 0.08825 131 3S -0.50110 -0.05501 -1.21671 0.78838 0.58192 132 3PX 0.11670 0.15409 -0.22206 0.18873 0.12525 133 3PY 0.42029 -0.29866 0.66019 0.70899 -0.41137 134 3PZ 0.17281 0.43447 -0.92289 0.35326 -0.10657 135 4XX 0.02335 -0.07884 0.04066 -0.17737 0.09681 136 4YY 0.00689 0.04432 -0.00081 0.00593 0.02635 137 4ZZ -0.02779 0.00624 -0.05123 0.14862 -0.09044 138 4XY -0.11379 -0.08818 -0.03564 -0.04845 -0.10789 139 4XZ 0.00349 0.07888 0.07895 0.03649 0.05474 140 4YZ 0.00923 -0.00670 -0.02888 0.15636 -0.01267 141 13 C 1S 0.00184 -0.02396 0.00134 0.00994 -0.00145 142 2S 0.15286 -0.45580 -0.02437 0.16628 -0.04785 143 2PX -0.00748 -0.04497 0.05234 -0.05305 0.06253 144 2PY 0.03616 0.02114 0.02730 0.00858 -0.02297 145 2PZ 0.12172 -0.07514 0.00757 0.11705 -0.07699 146 3S -0.07300 1.00280 0.31998 -0.20421 -0.02348 147 3PX 0.42932 0.09529 -0.41135 0.29177 -0.56002 148 3PY -0.04814 0.23225 -0.49063 -0.13562 0.03114 149 3PZ -0.48455 0.15987 0.23193 -0.26524 0.40321 150 4XX 0.05285 0.02376 -0.02350 0.24131 -0.08724 151 4YY 0.01529 -0.02367 0.00795 0.00700 0.00756 152 4ZZ -0.04249 -0.06103 0.03380 -0.22649 0.07244 153 4XY 0.01651 0.07896 0.04061 0.14570 -0.01074 154 4XZ -0.04195 -0.06076 0.01248 -0.01903 0.00029 155 4YZ 0.01329 -0.01623 0.00824 -0.25371 0.06176 156 14 C 1S -0.00185 -0.02396 -0.00134 0.00993 0.00143 157 2S -0.15290 -0.45575 0.02443 0.16622 0.04764 158 2PX 0.00749 -0.04498 -0.05235 -0.05312 -0.06247 159 2PY 0.03617 -0.02115 0.02730 -0.00861 -0.02296 160 2PZ -0.12175 -0.07510 -0.00755 0.11716 0.07686 161 3S 0.07306 1.00290 -0.32015 -0.20345 0.02384 162 3PX -0.42938 0.09551 0.41132 0.29252 0.55970 163 3PY -0.04818 -0.23231 -0.49060 0.13575 0.03092 164 3PZ 0.48460 0.15972 -0.23202 -0.26562 -0.40289 165 4XX -0.05286 0.02378 0.02354 0.24140 0.08696 166 4YY -0.01530 -0.02367 -0.00795 0.00698 -0.00758 167 4ZZ 0.04251 -0.06104 -0.03383 -0.22655 -0.07216 168 4XY 0.01652 -0.07896 0.04060 -0.14574 -0.01056 169 4XZ 0.04194 -0.06076 -0.01247 -0.01899 -0.00026 170 4YZ 0.01327 0.01624 0.00828 0.25382 0.06146 171 15 C 1S -0.01106 0.00415 -0.00454 -0.01995 -0.00962 172 2S 0.13864 0.06483 -0.31128 -0.21342 0.05341 173 2PX 0.09136 0.03623 -0.07033 -0.02211 0.10000 174 2PY 0.09148 0.00935 -0.07563 0.07430 0.01858 175 2PZ 0.04899 -0.03639 -0.07190 -0.02007 -0.08822 176 3S 0.50129 -0.05587 1.21683 0.78685 -0.58281 177 3PX -0.11665 0.15410 0.22207 0.18872 -0.12539 178 3PY 0.42045 0.29834 0.66004 -0.71004 -0.41057 179 3PZ -0.17267 0.43451 0.92290 0.35322 0.10622 180 4XX -0.02336 -0.07883 -0.04069 -0.17748 -0.09661 181 4YY -0.00689 0.04432 0.00082 0.00590 -0.02637 182 4ZZ 0.02780 0.00624 0.05124 0.14871 0.09030 183 4XY -0.11380 0.08818 -0.03563 0.04827 -0.10799 184 4XZ -0.00352 0.07888 -0.07894 0.03643 -0.05485 185 4YZ 0.00925 0.00669 -0.02889 -0.15638 -0.01247 186 16 H 1S -0.08105 0.14769 -0.05854 -0.23267 0.04556 187 2S -0.09163 0.03925 -0.07190 -0.35880 0.08668 188 3PX -0.04286 -0.04242 -0.04819 -0.04532 -0.02874 189 3PY 0.00506 0.00973 0.00042 0.01588 0.01675 190 3PZ 0.02244 0.00758 -0.03225 0.10130 0.00805 191 17 H 1S 0.56083 -0.04319 -0.04160 0.19909 -0.11279 192 2S 0.90906 -0.01970 -0.07990 0.37800 -0.23912 193 3PX -0.06839 -0.07219 -0.00878 0.05941 -0.07920 194 3PY 0.02596 0.00585 0.01274 -0.03666 0.02494 195 3PZ 0.02050 0.02996 0.00674 -0.01200 0.01429 196 18 H 1S -0.56084 -0.04305 0.04161 0.19928 0.11258 197 2S -0.90905 -0.01944 0.07995 0.37839 0.23868 198 3PX 0.06837 -0.07219 0.00879 0.05953 0.07915 199 3PY 0.02596 -0.00586 0.01274 0.03669 0.02490 200 3PZ -0.02049 0.02997 -0.00675 -0.01202 -0.01428 201 19 H 1S 0.08109 0.14769 0.05851 -0.23278 -0.04530 202 2S 0.09165 0.03926 0.07188 -0.35900 -0.08627 203 3PX 0.04288 -0.04243 0.04818 -0.04526 0.02883 204 3PY 0.00506 -0.00973 0.00041 -0.01586 0.01677 205 3PZ -0.02246 0.00758 0.03226 0.10128 -0.00818 206 20 H 1S -0.10384 -0.11047 0.08268 0.09802 0.10667 207 2S -0.23374 -0.19403 0.07125 0.20897 0.23008 208 3PX 0.00215 0.00314 0.01795 -0.05334 -0.00996 209 3PY -0.02241 0.02809 -0.02885 0.07210 0.02400 210 3PZ 0.02162 0.02336 -0.01215 -0.09150 -0.04512 211 21 H 1S 0.10739 -0.11713 -0.08259 -0.00464 -0.10591 212 2S 0.05210 -0.03401 -0.00732 -0.03924 -0.04979 213 3PX -0.03207 0.02513 -0.00612 0.06092 0.02588 214 3PY 0.00219 -0.01230 -0.01959 -0.07780 -0.04697 215 3PZ 0.00635 0.00630 0.00323 0.01960 0.00411 216 22 H 1S 0.10381 -0.11051 -0.08266 0.09792 -0.10682 217 2S 0.23368 -0.19411 -0.07121 0.20873 -0.23032 218 3PX -0.00215 0.00314 -0.01795 -0.05332 0.01002 219 3PY -0.02240 -0.02809 -0.02885 -0.07206 0.02409 220 3PZ -0.02161 0.02337 0.01213 -0.09144 0.04522 221 23 H 1S -0.10741 -0.11709 0.08260 -0.00449 0.10590 222 2S -0.05207 -0.03396 0.00731 -0.03909 0.04982 223 3PX 0.03207 0.02512 0.00613 0.06089 -0.02596 224 3PY 0.00219 0.01229 -0.01958 0.07772 -0.04705 225 3PZ -0.00635 0.00630 -0.00323 0.01960 -0.00414 121 122 123 124 125 V V V V V Eigenvalues -- 1.40939 1.41755 1.44788 1.47903 1.55656 1 1 C 1S -0.01181 0.00413 0.00720 0.00451 -0.02458 2 2S -0.11770 0.36620 0.25588 0.21499 -0.06542 3 2PX 0.00709 -0.13680 -0.12294 -0.07549 -0.02815 4 2PY -0.05653 -0.07643 0.01118 -0.01732 0.00732 5 2PZ -0.12382 0.02823 0.08690 0.10144 -0.02270 6 3S 0.38486 -0.78469 -0.29246 -0.31138 -0.62179 7 3PX 0.23078 -0.06571 0.25427 -0.01348 -0.81143 8 3PY 0.02893 0.42939 0.00773 0.06779 -0.41502 9 3PZ 0.37414 0.02942 -0.03675 -0.21081 -0.41905 10 4XX -0.09610 -0.09631 -0.21153 0.16602 -0.07809 11 4YY -0.07707 -0.01061 0.05940 0.04670 -0.01412 12 4ZZ 0.19332 0.07428 0.12698 -0.23989 -0.02278 13 4XY -0.12341 0.01076 0.16686 0.03160 0.02409 14 4XZ -0.00808 0.06325 0.12518 -0.01022 0.04441 15 4YZ 0.06149 0.03193 -0.22011 0.08482 -0.06060 16 2 O 1S 0.00864 -0.00884 0.00445 -0.00238 -0.04129 17 2S 0.09453 -0.16957 0.09396 0.00987 -0.84149 18 2PX -0.05596 0.03650 -0.05940 -0.00819 0.12154 19 2PY -0.01699 -0.01352 0.01316 0.01915 -0.18689 20 2PZ -0.07295 0.12918 0.05755 -0.00497 -0.02802 21 3S -0.31701 0.49425 -0.21093 0.08825 2.13635 22 3PX 0.31251 -0.20030 0.14232 -0.10001 -0.31952 23 3PY 0.03064 -0.01510 -0.03840 -0.04774 0.61362 24 3PZ 0.22491 -0.41135 -0.19122 0.03149 -0.01410 25 4XX 0.09761 -0.07330 0.21613 -0.15764 -0.13575 26 4YY 0.02846 -0.04156 -0.00726 0.05073 -0.35082 27 4ZZ -0.03154 -0.01780 -0.13302 0.09778 -0.12177 28 4XY -0.04983 -0.13129 -0.04747 0.05681 0.09097 29 4XZ -0.04159 -0.05094 -0.08052 0.10658 -0.21445 30 4YZ 0.05315 0.14639 0.12953 -0.13288 -0.04370 31 3 C 1S 0.02029 0.00000 -0.00198 -0.00318 0.00000 32 2S 0.25354 -0.00002 0.03808 0.01930 0.00004 33 2PX -0.02251 0.00000 -0.03964 -0.01370 0.00000 34 2PY 0.00000 -0.03684 0.00000 -0.00001 0.16836 35 2PZ 0.03623 0.00000 -0.02872 -0.01059 0.00001 36 3S -0.88028 0.00009 0.09196 0.08310 -0.00013 37 3PX 0.21201 -0.00001 -0.11269 -0.06994 0.00002 38 3PY 0.00000 -0.18253 0.00000 -0.00003 0.35350 39 3PZ -0.09627 -0.00004 0.23688 -0.03435 0.00004 40 4XX 0.04440 0.00000 0.06512 -0.07154 -0.00001 41 4YY -0.02821 0.00001 0.02463 0.01151 0.00000 42 4ZZ 0.00430 -0.00001 -0.09101 0.04932 0.00000 43 4XY 0.00002 0.20882 0.00000 -0.00001 -0.06483 44 4XZ -0.00478 0.00002 -0.03901 0.05224 -0.00001 45 4YZ -0.00003 -0.21076 0.00000 0.00002 0.02803 46 4 C 1S -0.01181 -0.00413 0.00720 0.00451 0.02458 47 2S -0.11760 -0.36625 0.25587 0.21504 0.06536 48 2PX 0.00705 0.13684 -0.12294 -0.07551 0.02815 49 2PY 0.05655 -0.07644 -0.01120 0.01732 0.00730 50 2PZ -0.12378 -0.02822 0.08690 0.10145 0.02270 51 3S 0.38467 0.78474 -0.29253 -0.31154 0.62192 52 3PX 0.23090 0.06564 0.25424 -0.01359 0.81141 53 3PY -0.02884 0.42943 -0.00759 -0.06769 -0.41500 54 3PZ 0.37402 -0.02946 -0.03676 -0.21086 0.41904 55 4XX -0.09608 0.09635 -0.21153 0.16598 0.07815 56 4YY -0.07706 0.01060 0.05936 0.04671 0.01413 57 4ZZ 0.19329 -0.07432 0.12702 -0.23988 0.02273 58 4XY 0.12341 0.01076 -0.16686 -0.03160 0.02402 59 4XZ -0.00806 -0.06325 0.12517 -0.01021 -0.04445 60 4YZ -0.06149 0.03193 0.22010 -0.08479 -0.06055 61 5 H 1S 0.08829 -0.00001 -0.06340 -0.01282 0.00001 62 2S 0.25480 0.00000 -0.07515 -0.02758 0.00001 63 3PX 0.03385 0.00000 -0.03681 0.00564 0.00000 64 3PY -0.00001 -0.10588 0.00000 0.00001 -0.00420 65 3PZ 0.00672 0.00000 0.00434 -0.00844 0.00000 66 6 H 1S 0.04184 0.00000 0.03865 0.03974 0.00002 67 2S -0.00634 -0.00001 -0.00015 0.04245 0.00001 68 3PX -0.00575 0.00000 0.00012 0.01339 0.00000 69 3PY 0.00001 0.09059 0.00000 -0.00001 -0.02094 70 3PZ -0.01577 0.00000 0.02929 0.00265 0.00000 71 7 O 1S 0.00864 0.00884 0.00446 -0.00238 0.04129 72 2S 0.09462 0.16956 0.09396 0.00977 0.84149 73 2PX -0.05597 -0.03648 -0.05940 -0.00819 -0.12157 74 2PY 0.01697 -0.01351 -0.01316 -0.01913 -0.18689 75 2PZ -0.07297 -0.12917 0.05755 -0.00497 0.02800 76 3S -0.31721 -0.49424 -0.21096 0.08852 -2.13630 77 3PX 0.31254 0.20023 0.14232 -0.10000 0.31962 78 3PY -0.03062 -0.01511 0.03839 0.04765 0.61356 79 3PZ 0.22499 0.41134 -0.19121 0.03148 0.01417 80 4XX 0.09765 0.07326 0.21613 -0.15764 0.13574 81 4YY 0.02849 0.04156 -0.00724 0.05067 0.35082 82 4ZZ -0.03154 0.01783 -0.13304 0.09777 0.12177 83 4XY 0.04981 -0.13130 0.04747 -0.05679 0.09095 84 4XZ -0.04155 0.05095 -0.08053 0.10655 0.21447 85 4YZ -0.05312 0.14642 -0.12952 0.13284 -0.04366 86 8 H 1S -0.03871 -0.09388 0.07745 0.01143 0.14708 87 2S 0.15998 -0.24523 0.02680 0.01056 0.15477 88 3PX 0.08324 0.00552 -0.03878 -0.02769 0.07445 89 3PY -0.03917 0.03846 -0.00609 0.01575 0.04139 90 3PZ -0.05924 0.00070 0.01378 0.04077 -0.01623 91 9 H 1S -0.03867 0.09387 0.07745 0.01145 -0.14707 92 2S 0.15999 0.24517 0.02686 0.01057 -0.15482 93 3PX 0.08324 -0.00553 -0.03877 -0.02768 -0.07447 94 3PY 0.03916 0.03845 0.00609 -0.01576 0.04138 95 3PZ -0.05925 -0.00070 0.01379 0.04077 0.01625 96 10 C 1S 0.00578 -0.03027 -0.00384 -0.00461 0.01019 97 2S 0.11490 -0.48163 -0.07760 -0.22599 0.38674 98 2PX 0.01922 0.10680 -0.07750 -0.03793 0.08253 99 2PY 0.01405 0.03227 -0.00304 -0.08314 0.02684 100 2PZ -0.07959 0.04864 0.05737 0.17763 -0.07690 101 3S -0.27846 3.64797 0.15822 -0.08399 -1.27354 102 3PX -0.10916 -1.12722 0.08042 -0.16056 0.21412 103 3PY 0.12651 1.90929 -0.06083 0.46087 -0.76307 104 3PZ 0.08230 -1.86036 0.00612 -0.44950 0.55057 105 4XX 0.10624 0.06726 -0.15309 0.01178 -0.07454 106 4YY 0.01736 0.01463 0.00434 -0.09104 -0.00930 107 4ZZ -0.13338 -0.08316 0.14357 0.10856 0.02791 108 4XY 0.24666 -0.02748 0.14829 0.29454 0.04548 109 4XZ 0.19111 0.12485 -0.07200 -0.03191 0.10587 110 4YZ -0.03086 0.01208 -0.13063 -0.21280 0.01745 111 11 C 1S 0.00578 0.03027 -0.00384 -0.00461 -0.01019 112 2S 0.11472 0.48164 -0.07757 -0.22604 -0.38674 113 2PX 0.01922 -0.10683 -0.07750 -0.03791 -0.08254 114 2PY -0.01405 0.03227 0.00303 0.08312 0.02685 115 2PZ -0.07958 -0.04864 0.05736 0.17764 0.07689 116 3S -0.27759 -3.64787 0.15806 -0.08347 1.27356 117 3PX -0.10924 1.12733 0.08046 -0.16072 -0.21418 118 3PY -0.12683 1.90919 0.06094 -0.46104 -0.76307 119 3PZ 0.08209 1.86056 0.00619 -0.44981 -0.55068 120 4XX 0.10625 -0.06725 -0.15310 0.01174 0.07457 121 4YY 0.01738 -0.01464 0.00433 -0.09104 0.00930 122 4ZZ -0.13340 0.08318 0.14358 0.10860 -0.02792 123 4XY -0.24668 -0.02754 -0.14828 -0.29454 0.04547 124 4XZ 0.19113 -0.12487 -0.07201 -0.03192 -0.10588 125 4YZ 0.03085 0.01211 0.13062 0.21278 0.01746 126 12 C 1S 0.01751 0.00127 -0.00381 0.00109 -0.01702 127 2S 0.13330 -0.18598 0.08117 0.13880 -0.47910 128 2PX 0.01377 -0.01132 -0.01310 0.01707 -0.17723 129 2PY -0.03524 0.14013 0.05487 -0.02900 0.02457 130 2PZ -0.04596 0.16679 0.00696 -0.03326 0.03817 131 3S -0.63036 1.81307 -0.50657 -0.52166 0.68218 132 3PX 0.34337 -0.47632 0.30150 0.40805 0.21196 133 3PY 0.22715 -1.96730 0.00816 0.41698 0.13061 134 3PZ 0.40447 -0.03753 0.11066 0.36932 -0.19746 135 4XX -0.06634 0.00831 -0.05209 -0.01496 0.13957 136 4YY -0.08026 0.10964 0.08532 -0.00238 -0.04499 137 4ZZ 0.15793 -0.06502 -0.05369 0.02110 -0.05201 138 4XY 0.20006 -0.17285 -0.05958 0.01486 -0.10898 139 4XZ -0.14830 -0.00608 0.03304 -0.03339 -0.02226 140 4YZ -0.08951 0.01590 0.00000 0.01511 0.09212 141 13 C 1S -0.02904 0.00886 -0.02565 -0.01034 0.01414 142 2S -0.35423 0.13249 -0.47853 -0.08593 0.16606 143 2PX -0.03332 -0.02141 -0.11294 0.08726 -0.05245 144 2PY 0.02603 0.02044 0.07953 -0.01017 0.00677 145 2PZ 0.06786 -0.10080 -0.00346 0.06905 0.02986 146 3S 1.19263 -1.61950 1.01708 0.78569 -0.68617 147 3PX 0.30237 -0.55914 0.31579 0.14300 0.16160 148 3PY 0.25536 0.28587 0.10981 0.23842 -0.00134 149 3PZ 0.00703 0.09620 0.07445 -0.02925 -0.28289 150 4XX 0.00405 -0.06438 -0.00584 -0.01079 0.03686 151 4YY -0.03860 -0.00171 -0.02839 0.02957 0.00914 152 4ZZ -0.00365 0.04994 -0.00290 -0.02605 -0.03546 153 4XY 0.01892 -0.05717 -0.00839 0.18159 0.03088 154 4XZ -0.02387 -0.05665 -0.02975 -0.08131 -0.05276 155 4YZ 0.00420 0.04519 0.00298 0.02172 -0.00527 156 14 C 1S -0.02904 -0.00886 -0.02566 -0.01034 -0.01415 157 2S -0.35424 -0.13250 -0.47864 -0.08596 -0.16611 158 2PX -0.03331 0.02145 -0.11294 0.08725 0.05246 159 2PY -0.02603 0.02043 -0.07952 0.01015 0.00677 160 2PZ 0.06785 0.10078 -0.00347 0.06904 -0.02986 161 3S 1.19257 1.61956 1.01751 0.78559 0.68645 162 3PX 0.30221 0.55906 0.31574 0.14292 -0.16153 163 3PY -0.25541 0.28579 -0.10975 -0.23844 -0.00141 164 3PZ 0.00705 -0.09611 0.07450 -0.02930 0.28295 165 4XX 0.00403 0.06430 -0.00585 -0.01082 -0.03685 166 4YY -0.03860 0.00171 -0.02839 0.02959 -0.00915 167 4ZZ -0.00364 -0.04986 -0.00290 -0.02605 0.03546 168 4XY -0.01892 -0.05713 0.00839 -0.18157 0.03086 169 4XZ -0.02389 0.05665 -0.02975 -0.08134 0.05275 170 4YZ -0.00422 0.04513 -0.00298 -0.02170 -0.00529 171 15 C 1S 0.01752 -0.00127 -0.00381 0.00109 0.01703 172 2S 0.13327 0.18601 0.08113 0.13869 0.47920 173 2PX 0.01375 0.01132 -0.01311 0.01706 0.17723 174 2PY 0.03522 0.14012 -0.05487 0.02897 0.02456 175 2PZ -0.04594 -0.16677 0.00697 -0.03323 -0.03817 176 3S -0.63012 -1.81324 -0.50661 -0.52126 -0.68256 177 3PX 0.34336 0.47622 0.30158 0.40801 -0.21188 178 3PY -0.22699 -1.96721 -0.00829 -0.41672 0.13053 179 3PZ 0.40447 0.03732 0.11066 0.36929 0.19754 180 4XX -0.06634 -0.00828 -0.05208 -0.01497 -0.13958 181 4YY -0.08025 -0.10964 0.08530 -0.00237 0.04498 182 4ZZ 0.15793 0.06499 -0.05369 0.02110 0.05204 183 4XY -0.20000 -0.17289 0.05959 -0.01484 -0.10895 184 4XZ -0.14830 0.00602 0.03305 -0.03341 0.02225 185 4YZ 0.08951 0.01593 0.00001 -0.01511 0.09208 186 16 H 1S 0.03762 0.28590 -0.06497 -0.07418 -0.02795 187 2S -0.05974 0.53335 0.08633 -0.08175 -0.18596 188 3PX 0.13119 -0.07907 -0.02664 0.05530 -0.00887 189 3PY -0.02366 0.01911 -0.01122 -0.01294 0.02461 190 3PZ -0.05507 0.00402 0.02367 0.07186 0.02458 191 17 H 1S 0.09780 -0.33814 -0.08926 0.07614 0.14528 192 2S -0.01598 -0.65354 -0.05748 0.28347 0.17257 193 3PX 0.02190 -0.08280 -0.10838 -0.09079 0.04030 194 3PY -0.01835 0.02171 0.01095 -0.03418 0.02996 195 3PZ 0.01458 -0.00499 0.04185 0.06409 -0.00730 196 18 H 1S 0.09779 0.33812 -0.08924 0.07611 -0.14526 197 2S -0.01599 0.65350 -0.05745 0.28338 -0.17255 198 3PX 0.02187 0.08278 -0.10838 -0.09078 -0.04030 199 3PY 0.01834 0.02170 -0.01094 0.03417 0.02996 200 3PZ 0.01458 0.00500 0.04186 0.06409 0.00731 201 19 H 1S 0.03765 -0.28586 -0.06498 -0.07415 0.02798 202 2S -0.05969 -0.53330 0.08629 -0.08168 0.18599 203 3PX 0.13118 0.07910 -0.02663 0.05530 0.00886 204 3PY 0.02365 0.01912 0.01122 0.01293 0.02461 205 3PZ -0.05507 -0.00405 0.02367 0.07186 -0.02455 206 20 H 1S -0.12870 0.05966 -0.12067 0.02849 -0.09044 207 2S -0.00321 0.06637 0.02277 -0.07494 -0.20682 208 3PX 0.01276 -0.04425 0.01258 -0.01423 0.02260 209 3PY -0.01274 0.04241 0.01125 0.01998 -0.04540 210 3PZ -0.00959 -0.05709 0.00765 0.01531 0.02753 211 21 H 1S -0.13455 -0.08270 -0.12122 -0.06686 0.01021 212 2S -0.18926 -0.22348 -0.12366 -0.14010 -0.03823 213 3PX 0.01602 0.02088 0.02918 0.07265 -0.04396 214 3PY -0.00122 -0.03617 0.01536 -0.01419 0.02916 215 3PZ -0.00131 -0.00250 -0.00068 0.00638 -0.00408 216 22 H 1S -0.12868 -0.05968 -0.12063 0.02851 0.09043 217 2S -0.00316 -0.06643 0.02282 -0.07494 0.20679 218 3PX 0.01275 0.04426 0.01259 -0.01424 -0.02260 219 3PY 0.01273 0.04242 -0.01125 -0.01998 -0.04539 220 3PZ -0.00960 0.05711 0.00765 0.01531 -0.02753 221 23 H 1S -0.13456 0.08269 -0.12119 -0.06685 -0.01022 222 2S -0.18926 0.22349 -0.12363 -0.14011 0.03823 223 3PX 0.01603 -0.02090 0.02918 0.07265 0.04395 224 3PY 0.00123 -0.03619 -0.01536 0.01418 0.02916 225 3PZ -0.00130 0.00249 -0.00068 0.00638 0.00409 126 127 128 129 130 V V V V V Eigenvalues -- 1.60163 1.60213 1.61098 1.65221 1.67926 1 1 C 1S 0.04537 0.02131 0.01262 0.03160 0.01372 2 2S 0.66508 0.01117 0.34523 0.29936 0.19695 3 2PX -0.04183 0.01338 -0.15720 -0.00253 -0.00696 4 2PY -0.02314 -0.11373 -0.03636 0.07121 0.04039 5 2PZ 0.07131 -0.09155 0.08729 0.02013 -0.03083 6 3S -2.06206 0.27799 -1.06600 -1.07410 -0.98270 7 3PX -0.05878 0.47543 0.09104 -0.20894 0.01462 8 3PY 0.77770 1.56792 0.29445 0.19562 -0.52138 9 3PZ -0.45597 0.59435 -0.22513 -0.23619 -0.05228 10 4XX -0.08571 0.06583 0.22433 0.00816 -0.06187 11 4YY 0.00638 0.00698 0.01864 -0.03088 0.00916 12 4ZZ 0.07070 0.01506 -0.25965 0.09600 0.04712 13 4XY -0.08001 0.10590 0.05683 0.16912 -0.07852 14 4XZ 0.00929 -0.13246 -0.05927 -0.12405 0.03410 15 4YZ 0.18119 0.06884 0.09784 -0.07595 0.01077 16 2 O 1S -0.00869 0.00577 -0.01288 -0.01787 -0.00526 17 2S -0.10347 0.05882 -0.23992 -0.19759 -0.02144 18 2PX 0.10467 0.08147 0.07268 0.06787 -0.03835 19 2PY 0.08151 0.04661 -0.03881 0.05243 -0.01644 20 2PZ 0.15123 0.07719 0.07069 0.06412 -0.03144 21 3S 0.46110 -0.29877 0.68824 0.70022 0.17594 22 3PX -0.71578 -0.39564 -0.39428 -0.44951 0.11339 23 3PY -0.34151 -0.35223 0.05752 -0.03465 0.13953 24 3PZ -0.59121 -0.32840 -0.14486 -0.36147 0.06464 25 4XX -0.04205 -0.11346 -0.28486 -0.03415 0.10487 26 4YY -0.10219 0.16812 -0.00508 -0.13155 -0.09279 27 4ZZ 0.05765 0.01063 0.12237 0.02177 -0.04547 28 4XY 0.01507 0.02351 0.11905 0.04576 -0.03353 29 4XZ -0.02389 -0.08202 0.02845 -0.12408 -0.00369 30 4YZ 0.05346 -0.08869 -0.26732 0.02411 0.09547 31 3 C 1S -0.04027 0.00003 0.00001 -0.02163 0.00000 32 2S -0.40748 0.00030 0.00015 -0.21776 0.00001 33 2PX -0.02499 0.00001 0.00001 0.00201 0.00000 34 2PY -0.00011 -0.16140 -0.03748 -0.00002 0.06060 35 2PZ -0.08448 0.00005 0.00002 -0.06631 0.00000 36 3S 1.88603 -0.00132 -0.00065 0.86132 -0.00003 37 3PX -0.30600 0.00023 0.00011 -0.11471 0.00002 38 3PY -0.00033 -0.43681 -0.08801 -0.00005 0.14031 39 3PZ 0.00212 -0.00006 0.00001 0.20187 0.00002 40 4XX -0.02537 0.00002 0.00001 -0.03119 -0.00001 41 4YY 0.08272 -0.00004 -0.00003 0.02575 0.00001 42 4ZZ -0.04826 0.00003 0.00002 -0.00033 0.00000 43 4XY -0.00002 0.04648 -0.11729 0.00002 0.00718 44 4XZ -0.05851 0.00005 0.00001 -0.11881 -0.00001 45 4YZ 0.00012 0.07343 0.11617 0.00000 -0.04397 46 4 C 1S 0.04534 -0.02138 -0.01265 0.03160 -0.01372 47 2S 0.66481 -0.01224 -0.34579 0.29942 -0.19695 48 2PX -0.04170 -0.01333 0.15724 -0.00254 0.00696 49 2PY 0.02295 -0.11372 -0.03637 -0.07123 0.04039 50 2PZ 0.07137 0.09144 -0.08736 0.02015 0.03083 51 3S -2.06160 -0.27477 1.06753 -1.07457 0.98262 52 3PX -0.05949 -0.47517 -0.09098 -0.20922 -0.01468 53 3PY -0.77529 1.56899 0.29495 -0.19516 -0.52142 54 3PZ -0.45665 -0.59346 0.22555 -0.23645 0.05223 55 4XX -0.08596 -0.06574 -0.22425 0.00817 0.06188 56 4YY 0.00639 -0.00699 -0.01868 -0.03089 -0.00917 57 4ZZ 0.07084 -0.01514 0.25962 0.09598 -0.04711 58 4XY 0.08020 0.10584 0.05678 -0.16909 -0.07854 59 4XZ 0.00952 0.13249 0.05923 -0.12405 -0.03414 60 4YZ -0.18101 0.06908 0.09800 0.07595 0.01076 61 5 H 1S -0.19687 0.00015 0.00007 -0.12563 0.00000 62 2S -0.28469 0.00021 0.00009 -0.24363 0.00000 63 3PX -0.04938 0.00003 0.00002 -0.04858 0.00000 64 3PY 0.00002 -0.02011 0.06329 -0.00001 -0.01093 65 3PZ -0.00360 0.00001 0.00000 -0.02253 0.00000 66 6 H 1S -0.15830 0.00011 0.00005 -0.08820 0.00000 67 2S -0.11933 0.00007 0.00004 -0.01838 0.00000 68 3PX -0.01660 0.00001 0.00001 -0.01696 0.00000 69 3PY -0.00008 -0.04006 -0.09794 0.00000 0.03202 70 3PZ 0.00343 -0.00001 0.00000 -0.00172 0.00000 71 7 O 1S -0.00868 -0.00574 0.01289 -0.01788 0.00526 72 2S -0.10323 -0.05856 0.23999 -0.19769 0.02140 73 2PX 0.10445 -0.08161 -0.07274 0.06786 0.03835 74 2PY -0.08152 0.04672 -0.03876 -0.05241 -0.01645 75 2PZ 0.15107 -0.07742 -0.07080 0.06412 0.03145 76 3S 0.46070 0.29769 -0.68861 0.70059 -0.17576 77 3PX -0.71482 0.39670 0.39477 -0.44951 -0.11343 78 3PY 0.34120 -0.35262 0.05729 0.03456 0.13951 79 3PZ -0.59062 0.32929 0.14526 -0.36145 -0.06467 80 4XX -0.04165 0.11358 0.28491 -0.03418 -0.10491 81 4YY -0.10237 -0.16793 0.00517 -0.13161 0.09275 82 4ZZ 0.05756 -0.01072 -0.12242 0.02177 0.04551 83 4XY -0.01492 0.02351 0.11903 -0.04577 -0.03354 84 4XZ -0.02376 0.08209 -0.02845 -0.12408 0.00369 85 4YZ -0.05382 -0.08866 -0.26728 -0.02411 0.09548 86 8 H 1S 0.18272 -0.30198 -0.16214 0.13674 0.01164 87 2S 0.25795 -0.69992 -0.17957 0.11371 -0.00698 88 3PX -0.00970 -0.03647 0.06413 -0.03706 -0.06135 89 3PY -0.10665 -0.02423 -0.06668 -0.05328 -0.01549 90 3PZ -0.05899 0.02374 -0.08338 -0.05819 0.00213 91 9 H 1S 0.18327 0.30172 0.16206 0.13679 -0.01163 92 2S 0.25906 0.69960 0.17942 0.11389 0.00700 93 3PX -0.00970 0.03648 -0.06413 -0.03704 0.06134 94 3PY 0.10657 -0.02440 -0.06676 0.05329 -0.01548 95 3PZ -0.05895 -0.02364 0.08341 -0.05820 -0.00214 96 10 C 1S -0.00407 0.03173 -0.01994 -0.00008 0.00690 97 2S -0.09063 0.56837 -0.34617 0.02394 0.10293 98 2PX 0.04152 0.00471 0.03140 0.10201 -0.04316 99 2PY -0.03822 0.02034 -0.03448 0.07375 0.00088 100 2PZ 0.10285 -0.11571 0.07792 0.07624 0.01329 101 3S -0.33070 -3.35086 2.31874 -0.35961 -0.83354 102 3PX -0.03896 0.69947 -0.80125 0.08574 0.31234 103 3PY 0.29923 -1.00118 1.27122 -0.35825 -0.19824 104 3PZ 0.01922 1.91252 -1.38397 0.42786 0.56464 105 4XX -0.11769 0.08687 -0.01083 0.09015 -0.09793 106 4YY 0.01457 0.01383 0.00177 -0.01772 0.00243 107 4ZZ 0.07104 -0.11749 0.03143 -0.08595 0.06598 108 4XY -0.00649 0.09421 -0.06741 -0.08322 -0.02195 109 4XZ 0.04516 0.15742 -0.04038 0.17910 -0.03141 110 4YZ -0.11475 0.03160 -0.00549 -0.03069 0.00993 111 11 C 1S -0.00410 -0.03172 0.01995 -0.00009 -0.00690 112 2S -0.09123 -0.56820 0.34628 0.02379 -0.10293 113 2PX 0.04148 -0.00478 -0.03141 0.10201 0.04316 114 2PY 0.03821 0.02027 -0.03451 -0.07375 0.00087 115 2PZ 0.10297 0.11555 -0.07801 0.07625 -0.01329 116 3S -0.32755 3.35122 -2.31856 -0.35853 0.83358 117 3PX -0.03937 -0.69940 0.80131 0.08548 -0.31234 118 3PY -0.29976 -1.00059 1.27134 0.35789 -0.19815 119 3PZ 0.01752 -1.91257 1.38413 0.42730 -0.56466 120 4XX -0.11778 -0.08673 0.01094 0.09014 0.09793 121 4YY 0.01453 -0.01383 -0.00177 -0.01773 -0.00244 122 4ZZ 0.07118 0.11740 -0.03151 -0.08592 -0.06597 123 4XY 0.00658 0.09425 -0.06742 0.08323 -0.02196 124 4XZ 0.04497 -0.15749 0.04038 0.17908 0.03141 125 4YZ 0.11478 0.03141 -0.00560 0.03070 0.00992 126 12 C 1S -0.07735 0.03377 0.00623 -0.01221 0.00421 127 2S -0.85285 0.58438 -0.01898 -0.22736 0.15137 128 2PX -0.06466 0.04167 -0.02811 0.04145 -0.03668 129 2PY -0.04014 -0.02225 0.00415 0.15984 -0.09136 130 2PZ 0.09155 -0.10647 0.09147 0.03246 -0.07222 131 3S 2.87804 -3.20742 1.24366 0.86929 -0.02118 132 3PX 0.16324 -0.12630 -0.42761 -0.07956 -0.38679 133 3PY 0.38740 1.08885 -1.01484 -1.33465 0.38619 134 3PZ -0.57940 0.09639 0.02873 -0.01264 -0.27820 135 4XX 0.00957 0.16586 -0.03583 0.02880 0.14892 136 4YY -0.04134 0.04850 0.01914 0.00657 -0.04253 137 4ZZ -0.06310 -0.23945 0.06482 0.00564 -0.07325 138 4XY 0.08608 -0.04339 0.02070 -0.03878 0.10911 139 4XZ 0.00853 0.18952 -0.11561 -0.08418 -0.09751 140 4YZ -0.10205 -0.02731 -0.05118 -0.03469 -0.04916 141 13 C 1S 0.03276 -0.01544 0.02685 0.01271 0.07885 142 2S 0.34622 -0.23504 0.37195 0.22805 1.06595 143 2PX -0.06471 -0.00072 0.00368 0.04109 0.03579 144 2PY 0.00626 -0.01798 0.02810 -0.07294 0.03836 145 2PZ 0.00549 0.04430 -0.00540 0.06073 0.10850 146 3S -1.48932 1.60142 -1.88048 -0.61107 -3.45540 147 3PX -0.22982 0.67813 -0.33406 -0.40580 0.23749 148 3PY -0.50841 -0.12056 0.33510 0.27389 0.58738 149 3PZ -0.19463 -0.19097 -0.13756 -0.37341 -0.63029 150 4XX -0.03940 -0.02183 -0.02165 -0.08798 -0.06304 151 4YY 0.02808 0.01102 -0.01246 0.08585 -0.01455 152 4ZZ 0.04020 0.02282 0.05127 0.01998 0.12626 153 4XY -0.13116 -0.01350 -0.07180 0.24402 -0.20212 154 4XZ 0.06756 0.06460 -0.05065 -0.24409 0.07943 155 4YZ -0.04168 0.13482 0.02783 0.16587 0.16566 156 14 C 1S 0.03276 0.01539 -0.02687 0.01272 -0.07885 157 2S 0.34625 0.23450 -0.37222 0.22811 -1.06594 158 2PX -0.06470 0.00079 -0.00363 0.04108 -0.03577 159 2PY -0.00626 -0.01796 0.02811 0.07294 0.03836 160 2PZ 0.00543 -0.04433 0.00540 0.06074 -0.10849 161 3S -1.49002 -1.59925 1.88167 -0.61157 3.45540 162 3PX -0.23050 -0.67776 0.33423 -0.40589 -0.23746 163 3PY 0.50851 -0.12124 0.33463 -0.27388 0.58737 164 3PZ -0.19419 0.19126 0.13771 -0.37360 0.63032 165 4XX -0.03935 0.02190 0.02166 -0.08802 0.06300 166 4YY 0.02805 -0.01110 0.01245 0.08590 0.01458 167 4ZZ 0.04014 -0.02286 -0.05129 0.01998 -0.12625 168 4XY 0.13110 -0.01367 -0.07192 -0.24398 -0.20212 169 4XZ 0.06752 -0.06465 0.05057 -0.24414 -0.07945 170 4YZ 0.04188 0.13477 0.02778 -0.16585 0.16569 171 15 C 1S -0.07740 -0.03366 -0.00617 -0.01223 -0.00420 172 2S -0.85359 -0.58316 0.01964 -0.22752 -0.15135 173 2PX -0.06469 -0.04157 0.02816 0.04143 0.03666 174 2PY 0.04011 -0.02230 0.00411 -0.15984 -0.09136 175 2PZ 0.09163 0.10632 -0.09155 0.03247 0.07220 176 3S 2.88144 3.20340 -1.24590 0.87027 0.02113 177 3PX 0.16370 0.12610 0.42742 -0.07955 0.38682 178 3PY -0.38656 1.08936 -1.01443 1.33502 0.38613 179 3PZ -0.57953 -0.09539 -0.02833 -0.01245 0.27824 180 4XX 0.00934 -0.16591 0.03582 0.02878 -0.14889 181 4YY -0.04142 -0.04843 -0.01911 0.00653 0.04253 182 4ZZ -0.06279 0.23954 -0.06477 0.00568 0.07324 183 4XY -0.08613 -0.04326 0.02074 0.03876 0.10915 184 4XZ 0.00835 -0.18947 0.11558 -0.08421 0.09750 185 4YZ 0.10199 -0.02748 -0.05125 0.03472 -0.04915 186 16 H 1S -0.46367 0.04474 0.11456 0.17478 -0.08665 187 2S -0.46567 -0.06424 0.23978 0.51447 -0.12445 188 3PX 0.05132 -0.02755 0.01485 0.01389 0.00846 189 3PY -0.03015 -0.01494 -0.00055 0.01920 -0.00938 190 3PZ -0.10415 0.01673 -0.06303 0.01423 -0.08059 191 17 H 1S -0.05099 0.15656 -0.23858 -0.22742 0.07916 192 2S 0.12217 0.50516 -0.53035 -0.08516 0.17079 193 3PX -0.05764 -0.04398 -0.00563 0.06416 0.04302 194 3PY -0.03086 0.06264 -0.00121 -0.02446 0.01936 195 3PZ 0.01176 0.01403 -0.02498 -0.07051 -0.02622 196 18 H 1S -0.05104 -0.15647 0.23861 -0.22747 -0.07917 197 2S 0.12185 -0.50537 0.53025 -0.08532 -0.17081 198 3PX -0.05759 0.04406 0.00569 0.06416 -0.04301 199 3PY 0.03095 0.06259 -0.00123 0.02447 0.01936 200 3PZ 0.01177 -0.01404 0.02497 -0.07051 0.02622 201 19 H 1S -0.46381 -0.04409 -0.11417 0.17478 0.08667 202 2S -0.46574 0.06485 -0.23937 0.51451 0.12445 203 3PX 0.05135 0.02748 -0.01488 0.01392 -0.00848 204 3PY 0.03014 -0.01498 -0.00058 -0.01921 -0.00939 205 3PZ -0.10413 -0.01659 0.06311 0.01421 0.08059 206 20 H 1S 0.13972 -0.06710 -0.03024 -0.00302 -0.41933 207 2S 0.19169 -0.04254 -0.07555 -0.02023 -0.42037 208 3PX -0.01105 0.01566 -0.04883 0.03095 -0.04127 209 3PY -0.00318 0.04268 0.06622 0.00425 0.20686 210 3PZ -0.03111 0.04969 -0.02752 0.09489 0.07651 211 21 H 1S 0.14170 0.19246 -0.08789 0.03471 -0.17309 212 2S 0.07265 0.17277 -0.14335 -0.14606 -0.08685 213 3PX -0.00804 -0.04634 0.00643 0.13450 0.00755 214 3PY 0.02664 -0.09558 -0.03021 -0.00725 -0.14718 215 3PZ -0.00197 0.04273 0.00314 0.00479 0.06207 216 22 H 1S 0.13985 0.06690 0.03012 -0.00304 0.41933 217 2S 0.19184 0.04227 0.07539 -0.02028 0.42036 218 3PX -0.01104 -0.01564 0.04885 0.03093 0.04129 219 3PY 0.00328 0.04269 0.06621 -0.00428 0.20686 220 3PZ -0.03117 -0.04964 0.02756 0.09488 -0.07651 221 23 H 1S 0.14150 -0.19267 0.08778 0.03469 0.17309 222 2S 0.07252 -0.17288 0.14327 -0.14605 0.08685 223 3PX -0.00797 0.04633 -0.00642 0.13450 -0.00756 224 3PY -0.02679 -0.09555 -0.03019 0.00725 -0.14717 225 3PZ -0.00204 -0.04274 -0.00314 0.00480 -0.06207 131 132 133 134 135 V V V V V Eigenvalues -- 1.69250 1.70465 1.71425 1.76482 1.81356 1 1 C 1S 0.00720 -0.01786 0.00359 0.00159 0.03074 2 2S -0.02337 -0.29097 0.03073 -0.02946 0.35665 3 2PX -0.02381 0.09785 0.11962 0.00969 0.10370 4 2PY -0.11170 0.04673 0.01510 -0.05388 -0.12098 5 2PZ -0.02369 0.04805 0.04702 -0.02424 0.14805 6 3S -0.46096 0.73539 0.41674 0.10734 -0.93882 7 3PX 0.18205 -0.67419 0.00701 0.11378 -0.14879 8 3PY 0.63074 -0.24127 -0.42076 0.06890 0.47779 9 3PZ 0.20674 -0.62034 -0.24488 0.08828 -0.18018 10 4XX 0.04197 0.00227 -0.09998 0.01946 -0.07956 11 4YY -0.01034 0.00535 0.08997 0.02509 0.16723 12 4ZZ -0.01341 -0.01854 -0.01811 -0.04819 -0.05100 13 4XY 0.17685 0.03642 -0.17121 0.05344 -0.12654 14 4XZ -0.06670 0.03685 0.13250 0.04378 -0.24797 15 4YZ 0.01109 -0.11684 0.01107 0.05763 -0.19143 16 2 O 1S 0.04098 -0.00317 0.02281 0.03486 -0.00059 17 2S 0.57839 -0.07886 0.30423 0.58597 0.13853 18 2PX 0.07391 -0.01216 -0.00263 0.00038 -0.05005 19 2PY 0.16902 0.00603 -0.03529 0.04040 0.08115 20 2PZ 0.02093 0.01532 -0.05196 -0.02195 0.04588 21 3S -1.84989 0.34872 -1.08318 -1.85174 -0.19369 22 3PX -0.51585 0.03039 0.11852 -0.13838 -0.05186 23 3PY -0.94842 0.06783 -0.16016 -0.58595 -0.27843 24 3PZ -0.34291 -0.00487 0.18729 -0.08446 -0.22404 25 4XX 0.13212 0.03055 0.09398 0.09336 0.00154 26 4YY 0.19011 -0.07281 0.24578 0.28331 0.04745 27 4ZZ 0.10832 -0.00159 -0.13449 -0.00898 0.02716 28 4XY 0.09810 0.02782 -0.13097 -0.07474 0.04920 29 4XZ 0.15093 0.02799 0.06853 0.19686 -0.11544 30 4YZ 0.09466 0.01022 -0.01232 0.09819 -0.13703 31 3 C 1S -0.04495 0.00000 -0.03327 -0.04359 -0.03123 32 2S -0.59364 0.00001 -0.49343 -0.65605 -0.30832 33 2PX -0.09136 -0.00004 0.06648 0.01651 0.02732 34 2PY 0.00000 0.04042 0.00003 0.00001 -0.00002 35 2PZ -0.09984 -0.00004 0.05481 -0.01492 -0.02175 36 3S 3.06096 0.00035 1.32388 2.45685 1.13989 37 3PX -0.36338 0.00006 -0.46122 -0.46170 -0.58381 38 3PY 0.00001 0.07486 0.00008 0.00003 -0.00002 39 3PZ -0.48130 0.00005 -0.42583 -0.56518 0.00062 40 4XX -0.11617 -0.00008 0.17903 0.06375 0.18999 41 4YY 0.31740 0.00014 -0.20771 0.13395 -0.31483 42 4ZZ -0.14954 -0.00004 0.02472 -0.16198 0.12647 43 4XY 0.00000 0.01917 -0.00001 0.00000 -0.00002 44 4XZ -0.05079 -0.00011 0.27998 0.09011 0.13981 45 4YZ 0.00003 -0.05050 -0.00003 0.00002 -0.00001 46 4 C 1S 0.00720 0.01787 0.00360 0.00159 0.03075 47 2S -0.02346 0.29109 0.03083 -0.02949 0.35674 48 2PX -0.02376 -0.09796 0.11956 0.00970 0.10372 49 2PY 0.11171 0.04678 -0.01506 0.05388 0.12093 50 2PZ -0.02366 -0.04809 0.04698 -0.02425 0.14806 51 3S -0.46093 -0.73624 0.41685 0.10748 -0.93933 52 3PX 0.18157 0.67424 0.00771 0.11383 -0.14915 53 3PY -0.63062 -0.24196 0.42026 -0.06894 -0.47758 54 3PZ 0.20638 0.62055 -0.24425 0.08832 -0.18030 55 4XX 0.04197 -0.00216 -0.09997 0.01946 -0.07954 56 4YY -0.01035 -0.00541 0.08996 0.02510 0.16721 57 4ZZ -0.01341 0.01854 -0.01811 -0.04819 -0.05099 58 4XY -0.17687 0.03620 0.17122 -0.05344 0.12662 59 4XZ -0.06670 -0.03699 0.13247 0.04377 -0.24801 60 4YZ -0.01105 -0.11682 -0.01115 -0.05763 0.19149 61 5 H 1S -0.16478 -0.00004 -0.05288 -0.06483 -0.25795 62 2S -0.25591 -0.00005 -0.08177 -0.15280 -0.11327 63 3PX -0.06224 -0.00002 0.01379 -0.04350 -0.08655 64 3PY 0.00001 -0.01757 0.00000 0.00000 0.00000 65 3PZ 0.01869 0.00000 0.00461 0.03879 -0.04877 66 6 H 1S -0.24941 -0.00003 -0.11058 -0.25112 -0.09203 67 2S -0.33779 -0.00006 -0.06117 -0.20806 0.10995 68 3PX -0.01076 -0.00001 0.00568 -0.03264 0.00440 69 3PY 0.00000 0.04787 0.00002 0.00000 -0.00003 70 3PZ -0.07190 -0.00003 0.05937 -0.04305 0.14828 71 7 O 1S 0.04097 0.00317 0.02282 0.03487 -0.00060 72 2S 0.57827 0.07889 0.30440 0.58603 0.13843 73 2PX 0.07391 0.01221 -0.00263 0.00037 -0.05008 74 2PY -0.16901 0.00593 0.03527 -0.04041 -0.08117 75 2PZ 0.02094 -0.01526 -0.05197 -0.02195 0.04589 76 3S -1.84947 -0.34871 -1.08381 -1.85190 -0.19329 77 3PX -0.51590 -0.03079 0.11854 -0.13833 -0.05187 78 3PY 0.94837 0.06816 0.16031 0.58599 0.27839 79 3PZ -0.34290 0.00451 0.18733 -0.08441 -0.22409 80 4XX 0.13209 -0.03056 0.09398 0.09339 0.00154 81 4YY 0.19009 0.07272 0.24588 0.28333 0.04730 82 4ZZ 0.10830 0.00173 -0.13448 -0.00899 0.02723 83 4XY -0.09813 0.02770 0.13100 0.07474 -0.04927 84 4XZ 0.15090 -0.02799 0.06853 0.19687 -0.11540 85 4YZ -0.09463 0.01017 0.01237 -0.09818 0.13704 86 8 H 1S 0.14612 0.20232 -0.13032 -0.05953 0.32040 87 2S 0.30532 0.46380 -0.30499 0.10604 0.07980 88 3PX -0.07929 0.11825 0.08903 0.03299 0.09775 89 3PY -0.02220 0.03873 0.05492 0.01010 0.11101 90 3PZ 0.01178 0.00076 0.03723 0.02014 -0.02501 91 9 H 1S 0.14621 -0.20214 -0.13048 -0.05954 0.32036 92 2S 0.30552 -0.46339 -0.30541 0.10605 0.07987 93 3PX -0.07923 -0.11835 0.08894 0.03299 0.09777 94 3PY 0.02218 0.03879 -0.05490 -0.01010 -0.11102 95 3PZ 0.01179 -0.00078 0.03723 0.02014 -0.02498 96 10 C 1S 0.00935 -0.02172 0.00475 0.01023 0.00141 97 2S 0.07104 -0.17924 -0.01305 0.15712 -0.05595 98 2PX -0.00638 -0.02107 0.03425 0.03391 0.02402 99 2PY -0.10216 0.02343 -0.00638 0.11602 -0.08569 100 2PZ -0.08018 -0.01704 0.05084 0.01786 0.00852 101 3S -0.19132 1.95370 -0.31846 -0.41434 -0.05512 102 3PX -0.12737 -0.40404 0.20301 0.00038 -0.22779 103 3PY 0.26349 0.45248 -0.11899 -0.13429 0.34839 104 3PZ -0.00829 -1.04299 0.36247 0.22018 -0.17635 105 4XX 0.01389 -0.00279 -0.09238 0.06151 0.02162 106 4YY 0.16639 0.04581 0.09776 -0.09636 0.08956 107 4ZZ -0.17527 -0.00149 -0.00562 0.04595 -0.12660 108 4XY 0.03425 -0.00601 -0.15299 -0.05401 0.06541 109 4XZ -0.03696 -0.06464 0.00211 0.06312 -0.01350 110 4YZ 0.02450 -0.00796 -0.12780 0.02798 -0.01576 111 11 C 1S 0.00934 0.02172 0.00477 0.01023 0.00141 112 2S 0.07099 0.17926 -0.01288 0.15714 -0.05598 113 2PX -0.00637 0.02105 0.03427 0.03391 0.02404 114 2PY 0.10215 0.02348 0.00640 -0.11603 0.08567 115 2PZ -0.08019 0.01698 0.05085 0.01785 0.00853 116 3S -0.19042 -1.95347 -0.32016 -0.41433 -0.05477 117 3PX -0.12764 0.40381 0.20332 0.00035 -0.22794 118 3PY -0.26367 0.45216 0.11933 0.13424 -0.34844 119 3PZ -0.00887 1.04272 0.36336 0.22016 -0.17661 120 4XX 0.01389 0.00288 -0.09235 0.06150 0.02163 121 4YY 0.16642 -0.04580 0.09769 -0.09636 0.08957 122 4ZZ -0.17527 0.00139 -0.00562 0.04595 -0.12661 123 4XY -0.03425 -0.00617 0.15299 0.05399 -0.06540 124 4XZ -0.03697 0.06465 0.00219 0.06313 -0.01349 125 4YZ -0.02446 -0.00804 0.12780 -0.02800 0.01577 126 12 C 1S 0.00765 -0.01944 -0.02046 -0.00899 -0.00997 127 2S -0.01127 -0.22461 -0.40973 0.05370 0.00338 128 2PX 0.04658 0.06231 0.04664 -0.12926 -0.07163 129 2PY -0.03847 0.03759 0.08674 -0.04611 -0.10147 130 2PZ 0.06061 0.04957 0.14811 -0.10014 0.02463 131 3S -0.04023 1.04283 1.30791 0.25002 0.15249 132 3PX 0.17790 0.14707 -0.34580 0.21712 0.45729 133 3PY 0.24992 -0.76464 -0.80136 -0.12518 0.53620 134 3PZ -0.14410 0.64087 -0.15456 0.31267 -0.17895 135 4XX -0.02128 0.08717 0.00379 0.05737 0.01393 136 4YY -0.06566 -0.10253 0.03495 -0.00330 -0.07506 137 4ZZ 0.12343 -0.01505 -0.03540 -0.04025 0.10151 138 4XY 0.08704 0.04824 0.14100 -0.14248 -0.10983 139 4XZ 0.00435 -0.05125 0.06294 -0.12212 -0.06709 140 4YZ 0.18810 -0.21015 0.06342 -0.17255 0.08728 141 13 C 1S -0.00665 -0.07126 0.01866 0.00147 0.00633 142 2S -0.12073 -0.89444 0.25814 -0.12906 -0.10596 143 2PX -0.05785 -0.11606 -0.05271 0.06238 0.00618 144 2PY -0.08040 -0.04405 -0.15983 0.18084 0.10266 145 2PZ -0.03381 0.05620 -0.05702 0.04118 0.02404 146 3S 0.34481 2.67642 -0.94611 0.17659 0.18191 147 3PX 0.06568 0.41963 -0.27721 -0.03484 -0.01504 148 3PY 0.13295 -0.38810 0.12036 -0.16453 -0.16753 149 3PZ 0.16346 -0.83194 -0.20848 -0.07848 0.16283 150 4XX 0.04060 -0.11388 0.05154 -0.12877 -0.08105 151 4YY -0.13238 0.02036 -0.07982 0.28222 0.15859 152 4ZZ 0.08495 0.04082 0.03534 -0.13402 -0.04482 153 4XY -0.00669 0.00331 0.20369 -0.08616 -0.14740 154 4XZ 0.07033 -0.15873 -0.04245 -0.14744 -0.00973 155 4YZ 0.12196 0.22913 0.11044 -0.12134 0.05770 156 14 C 1S -0.00669 0.07125 0.01869 0.00148 0.00633 157 2S -0.12121 0.89418 0.25863 -0.12900 -0.10605 158 2PX -0.05791 0.11606 -0.05262 0.06238 0.00614 159 2PY 0.08043 -0.04414 0.15982 -0.18085 -0.10267 160 2PZ -0.03379 -0.05616 -0.05705 0.04118 0.02402 161 3S 0.34621 -2.67558 -0.94743 0.17634 0.18202 162 3PX 0.06591 -0.41942 -0.27748 -0.03487 -0.01498 163 3PY -0.13275 -0.38809 -0.12051 0.16449 0.16761 164 3PZ 0.16303 0.83214 -0.20784 -0.07851 0.16282 165 4XX 0.04055 0.11385 0.05160 -0.12876 -0.08102 166 4YY -0.13236 -0.02038 -0.07980 0.28220 0.15857 167 4ZZ 0.08495 -0.04078 0.03529 -0.13400 -0.04483 168 4XY 0.00667 0.00343 -0.20372 0.08620 0.14745 169 4XZ 0.07025 0.15879 -0.04235 -0.14743 -0.00972 170 4YZ -0.12210 0.22911 -0.11027 0.12138 -0.05769 171 15 C 1S 0.00764 0.01945 -0.02044 -0.00899 -0.00997 172 2S -0.01140 0.22488 -0.40951 0.05371 0.00328 173 2PX 0.04661 -0.06231 0.04661 -0.12924 -0.07162 174 2PY 0.03844 0.03768 -0.08673 0.04612 0.10145 175 2PZ 0.06064 -0.04962 0.14807 -0.10013 0.02466 176 3S -0.03968 -1.04376 1.30678 0.25011 0.15287 177 3PX 0.17794 -0.14674 -0.34584 0.21708 0.45724 178 3PY -0.24949 -0.76532 0.80076 0.12523 -0.53603 179 3PZ -0.14377 -0.64099 -0.15494 0.31266 -0.17897 180 4XX -0.02124 -0.08719 0.00371 0.05739 0.01391 181 4YY -0.06566 0.10251 0.03506 -0.00334 -0.07504 182 4ZZ 0.12337 0.01512 -0.03541 -0.04024 0.10149 183 4XY -0.08707 0.04830 -0.14095 0.14250 0.10981 184 4XZ 0.00433 0.05119 0.06298 -0.12210 -0.06709 185 4YZ -0.18801 -0.21020 -0.06357 0.17256 -0.08730 186 16 H 1S 0.03118 0.13356 0.02432 0.02257 -0.07329 187 2S -0.13603 0.17056 0.15342 0.01692 -0.23382 188 3PX 0.03383 0.10548 0.09900 0.00823 -0.01623 189 3PY 0.02433 -0.00843 -0.01211 -0.00228 0.04223 190 3PZ 0.05307 -0.05525 0.01342 -0.03374 0.01772 191 17 H 1S 0.16045 -0.10606 -0.19143 -0.05971 0.14688 192 2S 0.07709 -0.26590 -0.07711 -0.03864 0.13538 193 3PX 0.01122 -0.02051 -0.02881 0.02449 0.00109 194 3PY 0.05939 -0.02934 0.00994 -0.00977 0.05128 195 3PZ 0.00344 -0.00715 -0.04368 -0.04013 -0.00652 196 18 H 1S 0.16039 0.10626 -0.19135 -0.05973 0.14685 197 2S 0.07693 0.26602 -0.07689 -0.03866 0.13532 198 3PX 0.01122 0.02054 -0.02880 0.02450 0.00107 199 3PY -0.05938 -0.02936 -0.00996 0.00977 -0.05127 200 3PZ 0.00342 0.00717 -0.04367 -0.04014 -0.00652 201 19 H 1S 0.03125 -0.13358 0.02425 0.02258 -0.07330 202 2S -0.13592 -0.17076 0.15331 0.01695 -0.23379 203 3PX 0.03388 -0.10553 0.09892 0.00822 -0.01622 204 3PY -0.02433 -0.00845 0.01210 0.00228 -0.04223 205 3PZ 0.05304 0.05527 0.01347 -0.03375 0.01772 206 20 H 1S -0.07152 0.16885 0.05646 0.00852 -0.04647 207 2S -0.02946 -0.01220 0.00843 -0.02311 0.00173 208 3PX 0.03137 -0.06534 0.00867 -0.01256 0.02502 209 3PY -0.01373 0.08018 0.01130 -0.00932 -0.03400 210 3PZ 0.04259 0.00499 0.05391 -0.02432 0.01349 211 21 H 1S 0.02584 0.41756 0.02743 -0.01858 0.09987 212 2S -0.03273 0.49293 0.06983 -0.02346 -0.00674 213 3PX -0.05395 -0.12382 0.06882 0.03979 -0.04403 214 3PY 0.03634 -0.18260 -0.00669 -0.07178 -0.01058 215 3PZ -0.02596 0.06855 -0.00042 0.02446 -0.03081 216 22 H 1S -0.07144 -0.16893 0.05638 0.00850 -0.04646 217 2S -0.02947 0.01220 0.00848 -0.02312 0.00171 218 3PX 0.03134 0.06536 0.00872 -0.01256 0.02501 219 3PY 0.01368 0.08019 -0.01122 0.00932 0.03398 220 3PZ 0.04259 -0.00499 0.05391 -0.02432 0.01349 221 23 H 1S 0.02606 -0.41756 0.02717 -0.01859 0.09989 222 2S -0.03248 -0.49301 0.06952 -0.02346 -0.00674 223 3PX -0.05402 0.12373 0.06891 0.03979 -0.04402 224 3PY -0.03625 -0.18263 0.00654 0.07177 0.01060 225 3PZ -0.02593 -0.06857 -0.00047 0.02446 -0.03080 136 137 138 139 140 V V V V V Eigenvalues -- 1.84069 1.84406 1.87431 1.89655 1.91117 1 1 C 1S 0.00111 0.00415 -0.00518 -0.00339 0.00873 2 2S -0.06241 0.28290 -0.08763 0.16243 -0.06500 3 2PX -0.00887 -0.00692 0.00576 -0.00717 -0.06211 4 2PY -0.13220 0.08743 -0.05886 0.23123 -0.00167 5 2PZ 0.00782 0.06708 0.02534 0.01089 -0.06481 6 3S -0.05431 -0.14796 -0.22901 0.31776 -0.03013 7 3PX 0.58668 -0.14587 -0.06123 -0.09263 0.11471 8 3PY -0.31575 -0.24420 -0.65264 -0.69299 0.14712 9 3PZ -0.17661 -0.17700 -0.29596 -0.26312 0.18825 10 4XX -0.01174 -0.04417 0.02820 0.02176 0.02467 11 4YY -0.06617 -0.07120 -0.05970 -0.18895 -0.05929 12 4ZZ 0.04871 0.10836 -0.01940 0.15982 0.02232 13 4XY 0.20064 0.05533 0.15233 0.01937 -0.00435 14 4XZ 0.13696 -0.09635 0.13880 0.13003 0.04395 15 4YZ 0.04481 0.08639 -0.05207 0.21325 -0.03655 16 2 O 1S 0.00895 -0.00803 -0.00290 -0.00899 -0.02921 17 2S 0.14471 0.12125 0.01491 -0.01871 0.15226 18 2PX 0.04418 -0.02529 0.02423 0.02109 0.14622 19 2PY -0.08614 0.02817 -0.04811 -0.04026 0.25734 20 2PZ -0.04215 -0.00721 0.03606 0.00565 0.14229 21 3S -0.49761 -0.13756 0.03466 0.20119 0.13105 22 3PX 0.00900 -0.07082 0.04652 0.04075 -0.08207 23 3PY 0.08708 -0.02165 0.15685 0.28490 -0.20793 24 3PZ 0.18521 -0.06118 0.03322 0.07050 -0.12396 25 4XX -0.00830 -0.06830 -0.03273 -0.02855 0.12020 26 4YY 0.34343 0.06493 0.12273 0.03004 -0.25315 27 4ZZ -0.23039 0.02273 -0.09944 -0.05006 0.08916 28 4XY -0.25301 -0.04170 -0.11102 -0.11015 -0.06155 29 4XZ -0.17566 -0.04294 -0.06202 -0.03539 -0.03967 30 4YZ -0.06339 -0.04333 -0.12452 -0.04797 -0.15568 31 3 C 1S -0.00003 -0.02403 0.00000 -0.00875 0.00000 32 2S -0.00026 -0.20023 0.00002 0.08051 0.00000 33 2PX -0.00002 -0.01240 -0.00001 -0.04036 -0.00002 34 2PY -0.10824 0.00014 -0.06506 0.00003 -0.26552 35 2PZ -0.00003 -0.01966 0.00000 -0.02517 -0.00002 36 3S 0.00090 0.70946 -0.00006 -0.26707 0.00006 37 3PX -0.00012 -0.12358 0.00003 0.14686 0.00003 38 3PY 0.02276 -0.00004 0.15422 -0.00005 0.48854 39 3PZ -0.00001 0.00143 0.00003 0.21539 0.00002 40 4XX -0.00003 -0.00010 -0.00001 -0.11461 0.00000 41 4YY -0.00012 -0.11673 0.00001 -0.10214 0.00000 42 4ZZ 0.00012 0.09451 0.00000 0.16453 -0.00001 43 4XY -0.07294 0.00010 -0.08248 0.00002 -0.48090 44 4XZ -0.00003 -0.01231 -0.00002 -0.07625 -0.00005 45 4YZ -0.00982 0.00001 -0.09683 0.00003 -0.46534 46 4 C 1S -0.00110 0.00415 0.00518 -0.00340 -0.00873 47 2S 0.06314 0.28266 0.08767 0.16224 0.06505 48 2PX 0.00882 -0.00694 -0.00577 -0.00716 0.06213 49 2PY -0.13252 -0.08709 -0.05895 -0.23124 -0.00170 50 2PZ -0.00768 0.06708 -0.02536 0.01086 0.06483 51 3S 0.05419 -0.14775 0.22909 0.31842 0.03019 52 3PX -0.58710 -0.14416 0.06124 -0.09238 -0.11474 53 3PY -0.31484 0.24504 -0.65244 0.69303 0.14723 54 3PZ 0.17611 -0.17737 0.29587 -0.26307 -0.18830 55 4XX 0.01166 -0.04420 -0.02813 0.02176 -0.02468 56 4YY 0.06588 -0.07135 0.05961 -0.18892 0.05927 57 4ZZ -0.04837 0.10849 0.01943 0.15979 -0.02230 58 4XY 0.20047 -0.05588 0.15234 -0.01949 -0.00437 59 4XZ -0.13714 -0.09600 -0.13871 0.13008 -0.04397 60 4YZ 0.04453 -0.08650 -0.05208 -0.21320 -0.03658 61 5 H 1S -0.00019 -0.15867 -0.00001 -0.13986 -0.00003 62 2S -0.00010 -0.08079 0.00001 -0.00158 0.00000 63 3PX -0.00001 -0.01587 0.00000 0.05619 0.00000 64 3PY -0.09456 0.00013 -0.11364 0.00006 -0.19828 65 3PZ -0.00007 -0.04937 -0.00001 -0.08476 -0.00002 66 6 H 1S -0.00009 -0.07709 0.00000 0.04278 -0.00003 67 2S -0.00007 -0.03866 0.00000 -0.01226 -0.00001 68 3PX -0.00006 -0.03936 0.00000 -0.04084 -0.00002 69 3PY -0.11106 0.00015 -0.02163 -0.00002 -0.06574 70 3PZ -0.00009 -0.04748 -0.00001 -0.14545 -0.00003 71 7 O 1S -0.00897 -0.00800 0.00290 -0.00899 0.02920 72 2S -0.14440 0.12170 -0.01495 -0.01861 -0.15218 73 2PX -0.04423 -0.02518 -0.02419 0.02110 -0.14622 74 2PY -0.08619 -0.02795 -0.04807 0.04025 0.25734 75 2PZ 0.04212 -0.00735 -0.03604 0.00566 -0.14227 76 3S 0.49724 -0.13912 -0.03460 0.20085 -0.13113 77 3PX -0.00919 -0.07073 -0.04653 0.04085 0.08206 78 3PY 0.08706 0.02144 0.15676 -0.28488 -0.20794 79 3PZ -0.18532 -0.06061 -0.03319 0.07056 0.12397 80 4XX 0.00810 -0.06827 0.03275 -0.02846 -0.12022 81 4YY -0.34322 0.06586 -0.12271 0.03009 0.25319 82 4ZZ 0.23043 0.02209 0.09938 -0.05014 -0.08917 83 4XY -0.25288 0.04240 -0.11099 0.11017 -0.06150 84 4XZ 0.17557 -0.04341 0.06201 -0.03542 0.03963 85 4YZ -0.06335 0.04349 -0.12453 0.04805 -0.15566 86 8 H 1S 0.18259 -0.09719 0.16492 -0.33906 -0.07090 87 2S 0.05232 -0.09517 0.19918 -0.24577 -0.10563 88 3PX -0.01227 0.09344 0.06857 0.05114 0.02788 89 3PY -0.00205 -0.07578 0.04812 -0.12947 0.01749 90 3PZ -0.11917 -0.07155 -0.04322 -0.03931 0.01885 91 9 H 1S -0.18297 -0.09669 -0.16499 -0.33899 0.07084 92 2S -0.05264 -0.09502 -0.19925 -0.24572 0.10560 93 3PX 0.01250 0.09340 -0.06856 0.05118 -0.02786 94 3PY -0.00180 0.07579 0.04817 0.12946 0.01750 95 3PZ 0.11897 -0.07188 0.04320 -0.03934 -0.01884 96 10 C 1S -0.00791 0.00545 0.01178 -0.00647 -0.00066 97 2S 0.02349 0.21687 -0.08642 -0.22038 -0.05888 98 2PX -0.02130 -0.02296 -0.01699 -0.02556 0.01053 99 2PY -0.00853 -0.00255 -0.14190 -0.10282 0.04036 100 2PZ -0.03970 -0.08476 0.03032 0.02672 0.03697 101 3S 0.41718 -0.35225 -0.96335 0.46857 0.18078 102 3PX -0.03765 0.06901 0.50085 -0.01179 -0.17626 103 3PY 0.24392 0.08542 -0.12986 0.12706 -0.10345 104 3PZ -0.14390 0.13058 0.71740 -0.14403 -0.12618 105 4XX -0.05173 0.14718 -0.00121 -0.03299 0.06445 106 4YY 0.05342 -0.08052 -0.12916 0.12755 0.01264 107 4ZZ 0.02972 -0.01240 0.08651 -0.10100 -0.07043 108 4XY -0.04486 -0.06703 -0.00849 0.01083 0.00253 109 4XZ -0.06385 -0.23651 0.04921 -0.02273 0.03397 110 4YZ -0.02377 -0.09063 -0.08360 -0.13304 0.05297 111 11 C 1S 0.00792 0.00543 -0.01178 -0.00647 0.00066 112 2S -0.02289 0.21693 0.08634 -0.22040 0.05884 113 2PX 0.02122 -0.02302 0.01698 -0.02556 -0.01053 114 2PY -0.00854 0.00256 -0.14187 0.10285 0.04037 115 2PZ 0.03946 -0.08488 -0.03031 0.02674 -0.03696 116 3S -0.41806 -0.35069 0.96355 0.46832 -0.18072 117 3PX 0.03790 0.06876 -0.50086 -0.01170 0.17626 118 3PY 0.24375 -0.08616 -0.12977 -0.12696 -0.10349 119 3PZ 0.14429 0.12995 -0.71749 -0.14386 0.12613 120 4XX 0.05212 0.14705 0.00119 -0.03296 -0.06446 121 4YY -0.05365 -0.08037 0.12921 0.12750 -0.01264 122 4ZZ -0.02973 -0.01233 -0.08654 -0.10098 0.07044 123 4XY -0.04468 0.06718 -0.00850 -0.01080 0.00253 124 4XZ 0.06319 -0.23668 -0.04920 -0.02270 -0.03398 125 4YZ -0.02352 0.09069 -0.08356 0.13307 0.05297 126 12 C 1S 0.00858 0.00802 0.01302 0.00306 -0.00267 127 2S 0.21344 0.19774 -0.07337 0.16467 -0.09408 128 2PX -0.04567 -0.03157 0.01435 -0.01293 -0.00165 129 2PY -0.08364 -0.05304 0.01699 -0.07499 0.01098 130 2PZ -0.06108 0.04265 0.10956 0.10008 -0.01440 131 3S 0.00574 -0.27154 -0.93668 -0.35289 0.37002 132 3PX -0.04417 0.12581 0.14006 0.00561 -0.11564 133 3PY -0.12605 -0.08055 0.61682 0.20109 0.01904 134 3PZ 0.23154 0.18537 -0.67219 -0.31558 0.13434 135 4XX 0.12419 0.20275 -0.12184 -0.09986 0.06252 136 4YY -0.12405 -0.02245 -0.08038 0.06086 0.03518 137 4ZZ 0.01962 -0.09752 0.21996 0.07399 -0.08439 138 4XY -0.04351 -0.04528 0.05991 -0.14767 0.08104 139 4XZ -0.07274 -0.22743 0.13452 0.01173 -0.02969 140 4YZ -0.16288 0.06058 0.29284 0.20946 -0.05271 141 13 C 1S 0.01902 -0.02417 -0.00044 0.00980 0.00607 142 2S 0.43055 0.04346 -0.31346 -0.12078 0.04900 143 2PX 0.11139 0.02399 -0.11612 0.00486 -0.00393 144 2PY -0.02124 -0.12151 -0.01680 0.13524 0.01080 145 2PZ 0.06219 0.00508 -0.07080 -0.00423 -0.01365 146 3S -1.14786 0.39480 0.80065 -0.02803 -0.21194 147 3PX -0.33561 0.02265 0.17231 -0.08144 0.05697 148 3PY 0.49856 0.28348 -0.24771 -0.22347 -0.07148 149 3PZ -0.23211 -0.00224 0.53674 0.12904 -0.05367 150 4XX -0.04655 0.13298 0.05595 -0.10513 0.01594 151 4YY 0.02695 -0.30439 -0.03432 0.24395 -0.00796 152 4ZZ 0.00576 0.12082 0.01576 -0.10097 -0.00274 153 4XY 0.13282 -0.10102 -0.07460 -0.07616 -0.01341 154 4XZ -0.13184 -0.13570 0.18457 0.01261 0.03826 155 4YZ -0.01393 -0.12647 0.12508 0.12188 -0.06694 156 14 C 1S -0.01909 -0.02411 0.00044 0.00981 -0.00607 157 2S -0.43041 0.04480 0.31343 -0.12082 -0.04903 158 2PX -0.11132 0.02433 0.11610 0.00482 0.00392 159 2PY -0.02088 0.12155 -0.01686 -0.13524 0.01078 160 2PZ -0.06218 0.00527 0.07079 -0.00425 0.01364 161 3S 1.14896 0.39102 -0.80076 -0.02797 0.21195 162 3PX 0.33571 0.02156 -0.17233 -0.08137 -0.05697 163 3PY 0.49770 -0.28494 -0.24756 0.22358 -0.07145 164 3PZ 0.23212 -0.00302 -0.53673 0.12919 0.05369 165 4XX 0.04694 0.13285 -0.05599 -0.10510 -0.01595 166 4YY -0.02784 -0.30434 0.03441 0.24394 0.00801 167 4ZZ -0.00541 0.12085 -0.01579 -0.10098 0.00272 168 4XY 0.13306 0.10062 -0.07459 0.07622 -0.01341 169 4XZ 0.13149 -0.13609 -0.18453 0.01267 -0.03824 170 4YZ -0.01359 0.12652 0.12504 -0.12187 -0.06695 171 15 C 1S -0.00855 0.00804 -0.01302 0.00306 0.00267 172 2S -0.21286 0.19822 0.07335 0.16456 0.09408 173 2PX 0.04559 -0.03172 -0.01433 -0.01293 0.00165 174 2PY -0.08352 0.05327 0.01700 0.07498 0.01098 175 2PZ 0.06120 0.04247 -0.10952 0.10011 0.01440 176 3S -0.00669 -0.27087 0.93663 -0.35290 -0.37007 177 3PX 0.04441 0.12568 -0.14007 0.00562 0.11563 178 3PY -0.12574 0.08112 0.61674 -0.20129 0.01900 179 3PZ -0.23101 0.18609 0.67208 -0.31577 -0.13435 180 4XX -0.12363 0.20310 0.12180 -0.09986 -0.06252 181 4YY 0.12405 -0.02277 0.08036 0.06086 -0.03518 182 4ZZ -0.01994 -0.09749 -0.21988 0.07401 0.08439 183 4XY -0.04339 0.04543 0.05995 0.14764 0.08105 184 4XZ 0.07211 -0.22768 -0.13445 0.01174 0.02972 185 4YZ -0.16303 -0.06007 0.29282 -0.20952 -0.05275 186 16 H 1S 0.12869 0.06101 0.01919 0.02123 -0.09078 187 2S 0.01090 0.06963 -0.21967 -0.07957 0.00318 188 3PX 0.01028 -0.02669 0.03377 -0.04125 0.05133 189 3PY 0.02291 0.00251 0.04072 0.02933 -0.02669 190 3PZ -0.08042 0.02208 0.05635 0.09042 -0.00553 191 17 H 1S -0.01475 0.02566 0.19733 -0.03825 -0.02852 192 2S -0.07624 0.02325 0.18637 0.02704 -0.01879 193 3PX 0.03747 -0.02752 0.02284 -0.00671 -0.07837 194 3PY -0.02367 0.03001 0.02074 0.06225 0.00710 195 3PZ -0.01919 -0.00991 0.05444 -0.04710 0.01504 196 18 H 1S 0.01478 0.02559 -0.19734 -0.03821 0.02853 197 2S 0.07627 0.02299 -0.18636 0.02710 0.01879 198 3PX -0.03755 -0.02743 -0.02285 -0.00674 0.07837 199 3PY -0.02375 -0.02994 0.02074 -0.06225 0.00709 200 3PZ 0.01915 -0.00997 -0.05444 -0.04707 -0.01503 201 19 H 1S -0.12850 0.06134 -0.01919 0.02119 0.09078 202 2S -0.01066 0.06970 0.21966 -0.07968 -0.00320 203 3PX -0.01036 -0.02666 -0.03378 -0.04123 -0.05133 204 3PY 0.02290 -0.00257 0.04072 -0.02935 -0.02669 205 3PZ 0.08049 0.02183 -0.05633 0.09041 0.00554 206 20 H 1S -0.05828 -0.19196 0.06709 -0.01068 -0.06259 207 2S 0.03813 0.01400 0.04022 -0.02410 -0.02319 208 3PX 0.03992 0.01487 -0.05770 0.04864 0.03955 209 3PY -0.09720 0.09390 0.13479 -0.06875 -0.02415 210 3PZ 0.00091 -0.07366 -0.06155 0.07990 0.05092 211 21 H 1S -0.03544 -0.21483 -0.12014 0.14471 0.01133 212 2S 0.03403 0.02487 -0.02483 0.00092 -0.04202 213 3PX -0.06446 0.08865 0.14787 -0.05164 -0.03097 214 3PY 0.04822 0.01599 -0.12659 -0.03423 0.05972 215 3PZ -0.04354 0.07710 0.09773 -0.05199 -0.02980 216 22 H 1S 0.05776 -0.19214 -0.06705 -0.01068 0.06260 217 2S -0.03810 0.01408 -0.04021 -0.02411 0.02318 218 3PX -0.03989 0.01497 0.05771 0.04863 -0.03955 219 3PY -0.09746 -0.09361 0.13481 0.06871 -0.02413 220 3PZ -0.00113 -0.07366 0.06158 0.07991 -0.05092 221 23 H 1S 0.03482 -0.21494 0.12021 0.14467 -0.01131 222 2S -0.03395 0.02494 0.02483 0.00089 0.04202 223 3PX 0.06471 0.08846 -0.14791 -0.05161 0.03097 224 3PY 0.04817 -0.01616 -0.12656 0.03425 0.05972 225 3PZ 0.04376 0.07696 -0.09777 -0.05197 0.02979 141 142 143 144 145 V V V V V Eigenvalues -- 1.91385 1.91685 1.93294 1.93760 1.95457 1 1 C 1S 0.01307 -0.00380 0.00633 -0.01621 0.01323 2 2S 0.11801 0.03909 -0.05149 -0.25565 0.29041 3 2PX -0.06078 0.10691 -0.00013 0.03786 -0.06393 4 2PY -0.01395 -0.07724 -0.14886 -0.01749 0.11671 5 2PZ 0.00686 0.06196 -0.02194 -0.01080 0.03988 6 3S -0.28106 -0.00696 -0.48313 0.39553 -0.42726 7 3PX 0.14330 -0.19476 -0.02413 -0.34299 0.21087 8 3PY 0.34085 0.04257 0.48624 -0.40648 -0.12019 9 3PZ 0.08055 -0.24668 -0.10857 -0.17769 -0.13113 10 4XX 0.01622 -0.13442 -0.13806 0.04718 0.14930 11 4YY -0.03198 0.16372 0.21660 -0.02972 -0.14148 12 4ZZ -0.00831 -0.07664 -0.12606 -0.02753 -0.01303 13 4XY -0.13938 0.15141 -0.05661 0.05394 -0.15870 14 4XZ 0.00231 -0.13570 0.04435 0.05285 0.14223 15 4YZ 0.11647 0.15590 0.08139 0.03697 -0.13765 16 2 O 1S -0.01219 -0.02728 -0.00506 -0.00041 0.01572 17 2S 0.04559 0.17348 -0.26742 -0.06924 0.00481 18 2PX 0.07764 -0.04319 -0.03796 0.07903 0.18666 19 2PY 0.10793 0.09710 -0.05127 -0.03622 -0.02282 20 2PZ 0.03325 -0.10375 -0.07992 -0.07524 0.05285 21 3S 0.11290 0.16469 0.68722 0.14390 -0.27880 22 3PX -0.15448 -0.09049 -0.06443 -0.07611 -0.29044 23 3PY -0.14707 0.01393 0.11414 0.13115 -0.09024 24 3PZ -0.05094 0.17374 0.10936 0.18056 0.00637 25 4XX -0.06457 -0.11924 -0.06265 -0.18049 -0.03837 26 4YY -0.18189 0.01539 -0.14578 0.03716 0.00647 27 4ZZ 0.20479 0.08144 0.10904 0.12692 0.07002 28 4XY -0.12790 -0.18142 -0.02254 -0.27986 -0.18436 29 4XZ 0.07975 -0.19626 0.01801 -0.00714 0.07668 30 4YZ 0.18100 0.20295 0.20238 0.23260 0.05384 31 3 C 1S 0.00001 -0.00917 0.02268 0.00001 -0.02145 32 2S 0.00001 0.07341 0.03657 0.00001 -0.14286 33 2PX 0.00002 -0.05825 0.07940 0.00004 -0.03242 34 2PY -0.08052 0.00002 0.00000 0.01713 0.00001 35 2PZ 0.00001 -0.04846 0.05273 0.00002 -0.03112 36 3S -0.00012 -0.01321 -0.60616 -0.00026 0.67917 37 3PX 0.00004 0.41601 0.08125 0.00007 0.08853 38 3PY 0.10239 -0.00003 -0.00002 0.08968 -0.00001 39 3PZ -0.00008 -0.11975 -0.23825 -0.00013 -0.35186 40 4XX 0.00002 0.12021 0.04587 0.00004 0.24537 41 4YY 0.00003 -0.24772 0.16039 0.00007 -0.10752 42 4ZZ -0.00004 0.06448 -0.15959 -0.00009 -0.13812 43 4XY -0.21800 0.00005 0.00008 -0.15213 0.00002 44 4XZ 0.00002 -0.17309 0.13811 0.00004 -0.03577 45 4YZ -0.01669 0.00001 -0.00004 0.09141 0.00001 46 4 C 1S -0.01307 -0.00380 0.00633 0.01622 0.01323 47 2S -0.11812 0.03902 -0.05170 0.25566 0.29029 48 2PX 0.06080 0.10689 -0.00009 -0.03788 -0.06391 49 2PY -0.01384 0.07722 0.14888 -0.01736 -0.11671 50 2PZ -0.00687 0.06196 -0.02194 0.01077 0.03986 51 3S 0.28098 -0.00665 -0.48275 -0.39611 -0.42699 52 3PX -0.14329 -0.19463 -0.02439 0.34301 0.21079 53 3PY 0.34060 -0.04272 -0.48608 -0.40697 0.12028 54 3PZ -0.08052 -0.24657 -0.10867 0.17755 -0.13113 55 4XX -0.01630 -0.13441 -0.13800 -0.04728 0.14933 56 4YY 0.03210 0.16373 0.21659 0.02991 -0.14151 57 4ZZ 0.00825 -0.07667 -0.12609 0.02738 -0.01302 58 4XY -0.13936 -0.15136 0.05662 0.05397 0.15866 59 4XZ -0.00233 -0.13569 0.04437 -0.05278 0.14223 60 4YZ 0.11646 -0.15589 -0.08145 0.03693 0.13765 61 5 H 1S 0.00008 -0.01443 0.33459 0.00017 0.08887 62 2S 0.00002 0.08947 0.03646 0.00002 0.03069 63 3PX 0.00006 0.15395 0.20536 0.00010 -0.01734 64 3PY 0.21897 -0.00002 -0.00020 0.31920 -0.00002 65 3PZ 0.00004 -0.02852 0.14414 0.00009 0.04769 66 6 H 1S -0.00001 -0.27053 0.07234 0.00000 -0.31605 67 2S 0.00000 -0.07463 0.00475 -0.00001 -0.03531 68 3PX 0.00000 -0.18514 0.03683 0.00000 -0.12157 69 3PY -0.23791 0.00004 0.00020 -0.37283 0.00004 70 3PZ -0.00002 -0.23868 -0.00450 -0.00002 0.00238 71 7 O 1S 0.01219 -0.02728 -0.00506 0.00040 0.01572 72 2S -0.04565 0.17354 -0.26744 0.06898 0.00483 73 2PX -0.07766 -0.04315 -0.03788 -0.07904 0.18667 74 2PY 0.10794 -0.09715 0.05128 -0.03618 0.02281 75 2PZ -0.03329 -0.10374 -0.07999 0.07516 0.05284 76 3S -0.11273 0.16456 0.68728 -0.14325 -0.27884 77 3PX 0.15446 -0.09050 -0.06453 0.07600 -0.29042 78 3PY -0.14708 -0.01385 -0.11419 0.13105 0.09023 79 3PZ 0.05102 0.17375 0.10950 -0.18044 0.00642 80 4XX 0.06453 -0.11921 -0.06283 0.18041 -0.03839 81 4YY 0.18182 0.01534 -0.14577 -0.03732 0.00650 82 4ZZ -0.20470 0.08147 0.10920 -0.12679 0.07002 83 4XY -0.12787 0.18146 0.02282 -0.27981 0.18442 84 4XZ -0.07976 -0.19622 0.01804 0.00714 0.07669 85 4YZ 0.18091 -0.20299 -0.20270 0.23239 -0.05387 86 8 H 1S -0.12586 -0.17727 0.01319 0.21647 0.16086 87 2S -0.10551 -0.01731 0.17978 0.17124 -0.07286 88 3PX -0.02332 0.07410 -0.02343 0.04393 -0.03601 89 3PY 0.02011 0.07557 0.05438 0.00084 -0.04249 90 3PZ 0.03029 0.15368 0.08847 -0.04744 -0.11774 91 9 H 1S 0.12590 -0.17731 0.01332 -0.21644 0.16091 92 2S 0.10558 -0.01734 0.17989 -0.17104 -0.07279 93 3PX 0.02330 0.07412 -0.02340 -0.04395 -0.03601 94 3PY 0.02005 -0.07559 -0.05439 0.00080 0.04252 95 3PZ -0.03023 0.15370 0.08845 0.04752 -0.11776 96 10 C 1S 0.00168 -0.00404 -0.00277 -0.00044 0.00940 97 2S 0.03045 -0.03686 -0.01270 0.05570 0.14146 98 2PX -0.02139 -0.03607 -0.00147 0.04239 -0.01001 99 2PY -0.10222 0.04527 -0.01663 0.08238 0.11402 100 2PZ -0.04011 0.00810 -0.00531 0.02978 0.02843 101 3S -0.26920 0.16749 0.10785 -0.13171 -0.26541 102 3PX 0.34296 0.05751 -0.12363 -0.13411 -0.01503 103 3PY 0.22032 -0.16586 0.06415 -0.27681 -0.21898 104 3PZ 0.34230 -0.07488 -0.01245 -0.33861 0.02679 105 4XX -0.13155 0.04169 0.07815 0.02026 0.21409 106 4YY -0.02858 -0.08616 -0.03208 0.01191 -0.18498 107 4ZZ 0.14095 0.07667 -0.03627 -0.04242 0.06396 108 4XY 0.00598 0.07141 -0.02454 0.09191 0.10704 109 4XZ 0.00733 -0.02902 0.08874 -0.02768 -0.08628 110 4YZ -0.08358 0.09902 -0.13158 0.05430 0.12216 111 11 C 1S -0.00168 -0.00404 -0.00277 0.00044 0.00941 112 2S -0.03041 -0.03686 -0.01263 -0.05567 0.14149 113 2PX 0.02138 -0.03607 -0.00144 -0.04239 -0.01002 114 2PY -0.10225 -0.04527 0.01659 0.08237 -0.11402 115 2PZ 0.04009 0.00809 -0.00529 -0.02978 0.02841 116 3S 0.26920 0.16746 0.10758 0.13171 -0.26558 117 3PX -0.34297 0.05753 -0.12363 0.13401 -0.01498 118 3PY 0.22043 0.16590 -0.06394 -0.27685 0.21908 119 3PZ -0.34226 -0.07486 -0.01262 0.33862 0.02688 120 4XX 0.13157 0.04168 0.07812 -0.02014 0.21410 121 4YY 0.02855 -0.08614 -0.03209 -0.01199 -0.18496 122 4ZZ -0.14093 0.07666 -0.03624 0.04240 0.06393 123 4XY 0.00597 -0.07143 0.02445 0.09191 -0.10705 124 4XZ -0.00728 -0.02902 0.08873 0.02773 -0.08629 125 4YZ -0.08357 -0.09904 0.13155 0.05438 -0.12219 126 12 C 1S 0.02376 0.00573 -0.01738 -0.02134 -0.00739 127 2S 0.48831 -0.16566 0.07135 -0.39167 -0.38115 128 2PX 0.00456 0.01884 -0.06919 0.01476 -0.02423 129 2PY -0.07043 0.08456 -0.09013 0.06114 0.10312 130 2PZ -0.03587 -0.03582 0.04261 0.08260 0.00893 131 3S -1.29185 0.05572 0.21539 0.86720 0.61473 132 3PX 0.06894 -0.10736 0.37651 0.14307 0.13675 133 3PY -0.11585 -0.15685 0.27191 0.16402 -0.37929 134 3PZ -0.01371 -0.05511 -0.31699 -0.10886 -0.15239 135 4XX 0.07977 0.03692 -0.16918 -0.07338 -0.00752 136 4YY -0.18883 -0.02109 0.09283 0.21250 -0.02065 137 4ZZ 0.11346 -0.01576 0.03509 -0.14308 0.05518 138 4XY -0.10966 0.02620 -0.08698 0.04606 -0.08612 139 4XZ 0.04368 0.08961 -0.11137 0.01603 0.04403 140 4YZ 0.10056 -0.01963 0.12404 -0.03545 0.06801 141 13 C 1S 0.00411 0.01017 -0.00820 -0.01766 -0.00058 142 2S 0.05380 0.02712 0.19444 -0.27948 -0.03272 143 2PX 0.03548 -0.01685 0.09897 -0.06284 -0.05194 144 2PY -0.06751 -0.01836 -0.05659 0.05838 -0.03267 145 2PZ 0.01450 -0.03424 0.04824 -0.00968 -0.04075 146 3S -0.10555 -0.19723 -0.02564 0.84929 -0.16067 147 3PX -0.23556 -0.05535 -0.28598 0.28672 -0.04035 148 3PY 0.61561 -0.00077 0.07487 -0.64259 0.04722 149 3PZ -0.00996 0.03277 0.10994 0.06810 0.04528 150 4XX -0.03877 0.00760 -0.01021 0.03443 0.15528 151 4YY 0.02182 0.02498 -0.10732 -0.01629 -0.05240 152 4ZZ 0.01358 -0.00172 0.05537 -0.00436 -0.09557 153 4XY 0.16841 0.06377 -0.18238 -0.14478 -0.03478 154 4XZ -0.13390 0.09589 -0.13832 0.10328 -0.03111 155 4YZ 0.13899 0.04529 0.10617 -0.06308 0.16789 156 14 C 1S -0.00411 0.01017 -0.00822 0.01766 -0.00059 157 2S -0.05371 0.02713 0.19421 0.27963 -0.03280 158 2PX -0.03545 -0.01684 0.09894 0.06291 -0.05195 159 2PY -0.06746 0.01836 0.05656 0.05844 0.03267 160 2PZ -0.01449 -0.03424 0.04824 0.00971 -0.04075 161 3S 0.10553 -0.19724 -0.02480 -0.84938 -0.16042 162 3PX 0.23551 -0.05534 -0.28582 -0.28701 -0.04035 163 3PY 0.61551 0.00074 -0.07452 -0.64264 -0.04710 164 3PZ 0.01002 0.03273 0.11000 -0.06806 0.04531 165 4XX 0.03880 0.00759 -0.01018 -0.03441 0.15529 166 4YY -0.02193 0.02500 -0.10733 0.01621 -0.05239 167 4ZZ -0.01352 -0.00173 0.05536 0.00437 -0.09558 168 4XY 0.16842 -0.06379 0.18244 -0.14463 0.03479 169 4XZ 0.13389 0.09587 -0.13829 -0.10341 -0.03112 170 4YZ 0.13895 -0.04529 -0.10616 -0.06319 -0.16789 171 15 C 1S -0.02377 0.00573 -0.01739 0.02132 -0.00739 172 2S -0.48833 -0.16563 0.07122 0.39163 -0.38124 173 2PX -0.00459 0.01884 -0.06917 -0.01480 -0.02425 174 2PY -0.07045 -0.08455 0.09011 0.06120 -0.10313 175 2PZ 0.03585 -0.03584 0.04267 -0.08255 0.00894 176 3S 1.29192 0.05568 0.21559 -0.86680 0.61482 177 3PX -0.06885 -0.10736 0.37668 -0.14276 0.13686 178 3PY -0.11581 0.15686 -0.27203 0.16390 0.37923 179 3PZ 0.01367 -0.05505 -0.31707 0.10857 -0.15242 180 4XX -0.07983 0.03694 -0.16921 0.07327 -0.00756 181 4YY 0.18884 -0.02109 0.09296 -0.21243 -0.02063 182 4ZZ -0.11344 -0.01579 0.03498 0.14310 0.05519 183 4XY -0.10964 -0.02622 0.08702 0.04612 0.08612 184 4XZ -0.04371 0.08961 -0.11136 -0.01611 0.04403 185 4YZ 0.10059 0.01963 -0.12403 -0.03559 -0.06804 186 16 H 1S 0.34070 0.02957 -0.14871 -0.31198 0.03357 187 2S 0.06383 0.04913 -0.11832 -0.03848 0.02722 188 3PX -0.01896 0.01794 -0.06031 -0.02971 0.00836 189 3PY 0.09102 0.00947 -0.02659 -0.07532 0.01707 190 3PZ 0.08851 0.01082 0.05974 -0.03369 0.02560 191 17 H 1S 0.12255 0.04408 -0.09547 -0.10945 0.10948 192 2S 0.02589 -0.06649 0.08628 -0.05049 -0.02947 193 3PX 0.11890 0.02835 0.04761 -0.00389 0.06823 194 3PY 0.05216 -0.05079 -0.03411 -0.01778 -0.09061 195 3PZ -0.04567 0.06684 -0.06297 -0.03330 0.11392 196 18 H 1S -0.12258 0.04408 -0.09552 0.10939 0.10950 197 2S -0.02590 -0.06648 0.08626 0.05054 -0.02944 198 3PX -0.11888 0.02836 0.04764 0.00394 0.06822 199 3PY 0.05220 0.05077 0.03410 -0.01774 0.09061 200 3PZ 0.04568 0.06683 -0.06302 0.03326 0.11394 201 19 H 1S -0.34073 0.02957 -0.14886 0.31186 0.03352 202 2S -0.06382 0.04913 -0.11835 0.03841 0.02718 203 3PX 0.01895 0.01794 -0.06035 0.02967 0.00836 204 3PY 0.09104 -0.00947 0.02661 -0.07530 -0.01707 205 3PZ -0.08850 0.01083 0.05975 0.03373 0.02559 206 20 H 1S 0.07053 0.06242 -0.20318 0.01826 -0.12925 207 2S 0.14727 -0.03951 -0.01623 -0.12107 0.07885 208 3PX -0.02065 -0.03085 0.12644 0.00510 0.06664 209 3PY -0.04370 -0.01913 0.03975 0.04791 0.04949 210 3PZ -0.07949 0.00220 0.10370 0.06797 0.02497 211 21 H 1S -0.00989 0.06654 0.05635 0.05157 0.12677 212 2S 0.13031 -0.00174 -0.00770 -0.05130 -0.00475 213 3PX -0.03496 -0.01920 -0.07563 -0.00130 -0.03165 214 3PY -0.05283 -0.00774 0.01943 -0.01639 -0.02146 215 3PZ 0.01757 -0.01834 0.00744 0.01287 -0.07649 216 22 H 1S -0.07058 0.06241 -0.20312 -0.01844 -0.12921 217 2S -0.14729 -0.03950 -0.01627 0.12107 0.07885 218 3PX 0.02067 -0.03084 0.12643 -0.00499 0.06662 219 3PY -0.04372 0.01914 -0.03979 0.04786 -0.04952 220 3PZ 0.07951 0.00221 0.10372 -0.06788 0.02496 221 23 H 1S 0.00988 0.06655 0.05641 -0.05150 0.12677 222 2S -0.13032 -0.00173 -0.00769 0.05129 -0.00474 223 3PX 0.03493 -0.01922 -0.07565 0.00124 -0.03164 224 3PY -0.05284 0.00773 -0.01940 -0.01639 0.02149 225 3PZ -0.01756 -0.01835 0.00745 -0.01288 -0.07647 146 147 148 149 150 V V V V V Eigenvalues -- 1.97496 1.98478 2.01524 2.02020 2.02234 1 1 C 1S 0.01354 0.01048 0.01828 -0.00348 -0.01055 2 2S 0.18923 0.12770 0.32488 -0.06130 -0.12114 3 2PX -0.06349 -0.03542 -0.00214 -0.01280 0.01562 4 2PY -0.01912 0.05670 0.08721 0.00408 0.01076 5 2PZ 0.00880 0.04117 0.05520 -0.05669 -0.01435 6 3S -0.58732 -0.07252 -0.43488 -0.02021 0.23621 7 3PX -0.03440 0.08726 -0.05073 0.10741 -0.15109 8 3PY 0.07758 -0.10217 -0.23732 0.09237 -0.23463 9 3PZ -0.22151 0.03487 -0.38072 0.05813 0.19255 10 4XX -0.18473 0.11433 -0.06057 0.05759 -0.00510 11 4YY 0.14939 -0.09778 0.04474 -0.01501 -0.01347 12 4ZZ -0.03762 0.06086 -0.04335 -0.04051 0.00487 13 4XY 0.07415 -0.07088 0.00143 -0.03636 -0.02442 14 4XZ 0.10109 -0.07825 0.11249 -0.01791 0.00769 15 4YZ 0.07511 -0.20664 0.06944 0.10905 0.00327 16 2 O 1S -0.01207 0.01716 -0.00424 -0.00498 -0.00731 17 2S -0.36404 -0.05389 -0.08913 -0.09175 -0.01490 18 2PX -0.05280 0.08119 -0.00823 0.07151 0.03382 19 2PY -0.07240 -0.02702 -0.03621 0.00679 0.04651 20 2PZ -0.06698 -0.04319 -0.01071 -0.06680 0.02888 21 3S 0.91151 -0.19083 0.28139 0.27356 0.08043 22 3PX -0.06772 -0.12651 -0.06812 -0.20677 0.03455 23 3PY 0.24370 -0.07366 0.13200 0.05436 -0.00595 24 3PZ 0.03742 0.12954 0.01775 0.24466 0.00554 25 4XX -0.02285 -0.13915 -0.01798 0.09495 0.03124 26 4YY -0.12045 -0.04692 -0.01317 -0.07555 -0.00739 27 4ZZ -0.02410 0.24071 -0.01773 -0.06518 -0.06477 28 4XY 0.09210 -0.18727 -0.03609 0.01111 0.03328 29 4XZ -0.00499 0.05725 0.01214 -0.08287 -0.05434 30 4YZ 0.05140 0.19853 -0.00013 0.02597 -0.09282 31 3 C 1S 0.01715 -0.00554 -0.00989 0.01085 0.00000 32 2S -0.06239 -0.07998 -0.09856 0.15142 0.00009 33 2PX 0.12683 0.01726 0.02161 -0.13716 -0.00004 34 2PY -0.00001 0.00000 0.00000 0.00000 -0.04518 35 2PZ 0.08350 -0.04113 0.04324 0.08704 -0.00002 36 3S -0.54102 0.30827 0.08387 -0.40976 -0.00009 37 3PX -0.14556 0.00452 -0.12124 0.80632 0.00018 38 3PY 0.00004 -0.00001 0.00003 0.00000 0.18913 39 3PZ -0.01336 -0.33948 -0.16561 -0.53357 0.00003 40 4XX -0.09156 0.04512 0.07564 0.34058 0.00003 41 4YY 0.20611 0.01156 -0.03318 0.01760 -0.00003 42 4ZZ -0.06719 -0.02407 -0.05213 -0.36697 -0.00002 43 4XY -0.00002 0.00000 -0.00001 0.00001 -0.11755 44 4XZ 0.15354 0.17316 0.09221 -0.15249 -0.00009 45 4YZ -0.00001 0.00001 -0.00001 0.00002 -0.08068 46 4 C 1S 0.01354 0.01049 0.01828 -0.00348 0.01053 47 2S 0.18907 0.12777 0.32478 -0.06133 0.12093 48 2PX -0.06346 -0.03542 -0.00212 -0.01280 -0.01564 49 2PY 0.01911 -0.05669 -0.08723 -0.00407 0.01081 50 2PZ 0.00878 0.04117 0.05517 -0.05670 0.01431 51 3S -0.58652 -0.07298 -0.43429 -0.02022 -0.23594 52 3PX -0.03426 0.08709 -0.05058 0.10740 0.15123 53 3PY -0.07784 0.10241 0.23704 -0.09233 -0.23479 54 3PZ -0.22131 0.03477 -0.38060 0.05812 -0.19234 55 4XX -0.18472 0.11433 -0.06056 0.05760 0.00520 56 4YY 0.14943 -0.09783 0.04477 -0.01499 0.01343 57 4ZZ -0.03762 0.06090 -0.04336 -0.04053 -0.00491 58 4XY -0.07418 0.07089 -0.00146 0.03635 -0.02437 59 4XZ 0.10103 -0.07824 0.11243 -0.01789 -0.00769 60 4YZ -0.07506 0.20662 -0.06941 -0.10904 0.00333 61 5 H 1S 0.15826 0.18380 0.03612 0.43966 0.00001 62 2S -0.00323 -0.07004 0.07250 0.14276 0.00001 63 3PX 0.05824 0.37572 -0.01080 -0.28429 -0.00002 64 3PY -0.00005 -0.00001 -0.00003 0.00001 -0.15016 65 3PZ 0.08524 0.09996 0.04075 0.11182 -0.00002 66 6 H 1S 0.22584 -0.05716 -0.00860 -0.36590 -0.00008 67 2S 0.04609 -0.05901 0.01788 -0.21201 -0.00002 68 3PX 0.13047 -0.05735 0.00943 -0.08167 -0.00004 69 3PY 0.00001 0.00002 0.00001 -0.00001 0.03103 70 3PZ 0.09014 -0.23231 0.07545 0.32156 -0.00002 71 7 O 1S -0.01207 0.01715 -0.00424 -0.00498 0.00732 72 2S -0.36393 -0.05395 -0.08903 -0.09178 0.01499 73 2PX -0.05282 0.08119 -0.00825 0.07152 -0.03374 74 2PY 0.07240 0.02703 0.03619 -0.00679 0.04647 75 2PZ -0.06701 -0.04319 -0.01073 -0.06680 -0.02885 76 3S 0.91110 -0.19057 0.28107 0.27361 -0.08066 77 3PX -0.06763 -0.12655 -0.06807 -0.20679 -0.03456 78 3PY -0.24362 0.07358 -0.13191 -0.05439 -0.00586 79 3PZ 0.03748 0.12952 0.01778 0.24466 -0.00551 80 4XX -0.02285 -0.13917 -0.01796 0.09495 -0.03122 81 4YY -0.12041 -0.04692 -0.01316 -0.07555 0.00741 82 4ZZ -0.02407 0.24068 -0.01770 -0.06520 0.06476 83 4XY -0.09208 0.18728 0.03610 -0.01111 0.03332 84 4XZ -0.00497 0.05724 0.01215 -0.08289 0.05434 85 4YZ -0.05149 -0.19854 0.00008 -0.02596 -0.09282 86 8 H 1S -0.08100 0.21511 -0.09768 -0.01202 0.03320 87 2S 0.12346 -0.13422 -0.09662 0.05883 0.03953 88 3PX 0.05760 -0.05899 0.02201 0.00708 -0.06271 89 3PY -0.06397 0.02058 -0.07669 -0.00731 0.00168 90 3PZ -0.00918 -0.09120 -0.01733 0.01846 0.02483 91 9 H 1S -0.08101 0.21513 -0.09771 -0.01201 -0.03310 92 2S 0.12343 -0.13416 -0.09665 0.05883 -0.03949 93 3PX 0.05764 -0.05901 0.02203 0.00708 0.06267 94 3PY 0.06400 -0.02058 0.07672 0.00731 0.00162 95 3PZ -0.00921 -0.09120 -0.01735 0.01845 -0.02482 96 10 C 1S 0.01918 -0.00126 0.00032 0.00340 0.00946 97 2S 0.11340 -0.07186 -0.30038 0.12397 0.39914 98 2PX -0.00887 -0.02919 0.04884 -0.05827 -0.04509 99 2PY 0.00211 -0.11236 -0.06093 0.00473 0.09070 100 2PZ 0.00140 -0.03223 0.12222 -0.07072 -0.08633 101 3S -0.64449 0.04608 -0.37324 0.13094 -1.86162 102 3PX 0.20545 0.08210 -0.03868 0.08797 1.00413 103 3PY -0.00041 0.20816 0.24464 -0.08007 -0.82113 104 3PZ 0.34087 0.05360 -0.07518 0.15731 0.89145 105 4XX 0.11638 -0.06871 -0.07449 0.19252 -0.09830 106 4YY 0.06678 0.15927 0.11281 -0.03206 0.07688 107 4ZZ -0.10875 -0.11557 0.00758 -0.13626 0.01448 108 4XY 0.02347 -0.01922 0.06372 0.03095 0.09085 109 4XZ -0.22069 -0.02778 -0.11502 -0.06314 -0.22728 110 4YZ 0.05079 -0.09709 0.24356 -0.15240 0.01367 111 11 C 1S 0.01918 -0.00126 0.00032 0.00340 -0.00946 112 2S 0.11335 -0.07183 -0.30046 0.12405 -0.39908 113 2PX -0.00886 -0.02919 0.04885 -0.05828 0.04507 114 2PY -0.00209 0.11236 0.06095 -0.00474 0.09069 115 2PZ 0.00141 -0.03224 0.12224 -0.07073 0.08630 116 3S -0.64424 0.04606 -0.37287 0.13051 1.86180 117 3PX 0.20521 0.08218 -0.03895 0.08816 -1.00416 118 3PY 0.00037 -0.20816 -0.24474 0.08022 -0.82100 119 3PZ 0.34078 0.05366 -0.07534 0.15756 -0.89153 120 4XX 0.11642 -0.06872 -0.07447 0.19251 0.09831 121 4YY 0.06676 0.15926 0.11282 -0.03206 -0.07689 122 4ZZ -0.10879 -0.11556 0.00753 -0.13625 -0.01449 123 4XY -0.02343 0.01925 -0.06365 -0.03096 0.09085 124 4XZ -0.22060 -0.02780 -0.11495 -0.06316 0.22734 125 4YZ -0.05078 0.09711 -0.24355 0.15240 0.01377 126 12 C 1S -0.01545 0.00250 -0.02058 -0.00009 -0.00258 127 2S -0.32166 0.13390 -0.38220 0.12622 0.12688 128 2PX 0.04604 0.05464 -0.15347 0.10372 -0.14628 129 2PY 0.09461 -0.05101 0.09714 -0.06577 -0.07276 130 2PZ 0.05881 0.04068 -0.12460 0.11982 -0.06653 131 3S 1.15471 -0.14256 0.96458 -0.06184 -1.05749 132 3PX -0.21447 -0.11640 0.24723 -0.13372 0.95668 133 3PY -0.74447 0.13902 -0.54801 0.10650 1.03360 134 3PZ 0.01222 0.01587 0.26517 -0.27558 -0.23043 135 4XX 0.29445 0.12776 -0.13292 0.08327 -0.28441 136 4YY -0.19245 -0.02822 -0.06166 0.05695 0.25233 137 4ZZ -0.00270 -0.05251 0.23442 -0.13155 -0.02838 138 4XY 0.00125 0.03895 -0.10230 0.00691 -0.26610 139 4XZ -0.04213 -0.02366 -0.03397 0.00268 0.04757 140 4YZ 0.01859 0.01564 0.03007 0.08047 0.01440 141 13 C 1S 0.02547 0.00131 0.00948 0.00114 -0.02790 142 2S -0.13460 -0.16980 0.20183 -0.12999 -0.01570 143 2PX -0.09323 -0.07155 -0.02341 -0.05899 0.12427 144 2PY 0.05325 0.07583 -0.08371 0.07296 0.02536 145 2PZ -0.09396 -0.00019 0.07123 -0.00560 0.12093 146 3S -0.53760 0.10173 -0.32189 -0.04884 1.30001 147 3PX -0.14215 0.21283 -0.16381 0.10439 -0.09062 148 3PY -0.14185 -0.13884 0.20296 -0.17630 -0.19201 149 3PZ -0.10052 -0.06087 -0.35289 0.02146 0.24683 150 4XX 0.09253 -0.11212 -0.21853 -0.15469 -0.12854 151 4YY 0.18236 0.09439 -0.04394 0.09223 0.06179 152 4ZZ -0.16584 0.04533 0.25188 0.08710 0.03288 153 4XY 0.02274 0.07024 0.10424 0.08612 -0.06183 154 4XZ -0.00780 0.06093 -0.14114 0.14442 -0.12558 155 4YZ 0.08749 -0.14174 -0.17422 -0.08239 0.04175 156 14 C 1S 0.02548 0.00132 0.00948 0.00114 0.02789 157 2S -0.13451 -0.16977 0.20188 -0.13000 0.01565 158 2PX -0.09326 -0.07155 -0.02342 -0.05898 -0.12426 159 2PY -0.05324 -0.07583 0.08371 -0.07296 0.02536 160 2PZ -0.09398 -0.00018 0.07121 -0.00558 -0.12092 161 3S -0.53818 0.10167 -0.32229 -0.04857 -1.29984 162 3PX -0.14220 0.21279 -0.16386 0.10439 0.09071 163 3PY 0.14186 0.13879 -0.20299 0.17632 -0.19194 164 3PZ -0.10061 -0.06089 -0.35297 0.02151 -0.24677 165 4XX 0.09256 -0.11214 -0.21850 -0.15473 0.12855 166 4YY 0.18236 0.09439 -0.04396 0.09224 -0.06180 167 4ZZ -0.16587 0.04535 0.25188 0.08712 -0.03291 168 4XY -0.02272 -0.07023 -0.10421 -0.08611 -0.06182 169 4XZ -0.00780 0.06091 -0.14112 0.14440 0.12561 170 4YZ -0.08744 0.14173 0.17422 0.08238 0.04176 171 15 C 1S -0.01546 0.00250 -0.02058 -0.00009 0.00259 172 2S -0.32182 0.13390 -0.38225 0.12626 -0.12666 173 2PX 0.04603 0.05462 -0.15346 0.10370 0.14631 174 2PY -0.09463 0.05100 -0.09713 0.06577 -0.07269 175 2PZ 0.05881 0.04067 -0.12460 0.11981 0.06656 176 3S 1.15532 -0.14255 0.96491 -0.06214 1.05709 177 3PX -0.21460 -0.11635 0.24707 -0.13360 -0.95666 178 3PY 0.74471 -0.13903 0.54821 -0.10672 1.03329 179 3PZ 0.01229 0.01583 0.26529 -0.27564 0.23043 180 4XX 0.29450 0.12772 -0.13286 0.08322 0.28438 181 4YY -0.19250 -0.02821 -0.06175 0.05701 -0.25226 182 4ZZ -0.00268 -0.05249 0.23447 -0.13156 0.02831 183 4XY -0.00130 -0.03895 0.10228 -0.00688 -0.26616 184 4XZ -0.04218 -0.02367 -0.03400 0.00268 -0.04760 185 4YZ -0.01864 -0.01563 -0.03012 -0.08046 0.01437 186 16 H 1S 0.16015 0.00886 0.07546 -0.03977 -0.28020 187 2S 0.17976 -0.00651 0.06964 -0.01198 -0.25600 188 3PX 0.10895 -0.01209 -0.03169 -0.05182 -0.15815 189 3PY 0.08963 0.02832 0.05743 -0.00417 -0.05948 190 3PZ -0.06401 0.00963 -0.05959 0.09117 0.07350 191 17 H 1S 0.12470 -0.02583 0.23987 -0.05329 0.02352 192 2S -0.12082 0.00537 -0.00915 -0.07424 0.43187 193 3PX 0.00575 -0.04847 0.04745 0.04107 0.18047 194 3PY 0.04532 0.07473 0.05551 0.00461 -0.09913 195 3PZ 0.05998 -0.03860 0.08334 -0.04109 -0.09505 196 18 H 1S 0.12472 -0.02582 0.23990 -0.05328 -0.02361 197 2S -0.12087 0.00541 -0.00923 -0.07414 -0.43185 198 3PX 0.00569 -0.04846 0.04739 0.04109 -0.18048 199 3PY -0.04536 -0.07471 -0.05556 -0.00458 -0.09912 200 3PZ 0.06002 -0.03860 0.08338 -0.04110 0.09499 201 19 H 1S 0.16018 0.00885 0.07554 -0.03983 0.28014 202 2S 0.17977 -0.00651 0.06967 -0.01203 0.25595 203 3PX 0.10900 -0.01208 -0.03166 -0.05183 0.15814 204 3PY -0.08963 -0.02832 -0.05744 0.00418 -0.05944 205 3PZ -0.06405 0.00963 -0.05964 0.09119 -0.07347 206 20 H 1S 0.00907 0.15167 0.09884 0.18191 0.16168 207 2S 0.01725 0.01489 0.00815 -0.04732 0.02779 208 3PX -0.04181 -0.09439 0.02879 -0.09418 -0.09519 209 3PY 0.01815 -0.04479 -0.14534 -0.04273 0.04170 210 3PZ -0.07679 -0.05100 0.10642 0.05424 -0.12975 211 21 H 1S 0.17307 -0.12295 -0.24426 -0.08329 0.06734 212 2S -0.05695 0.04396 0.00464 0.06892 0.00565 213 3PX 0.10901 0.07330 0.00389 -0.01638 0.06413 214 3PY -0.11852 0.02061 0.16579 0.00353 -0.13065 215 3PZ -0.05054 0.04213 0.08462 0.05800 0.01035 216 22 H 1S 0.00903 0.15168 0.09882 0.18194 -0.16168 217 2S 0.01721 0.01489 0.00813 -0.04730 -0.02779 218 3PX -0.04180 -0.09440 0.02880 -0.09419 0.09518 219 3PY -0.01815 0.04479 0.14533 0.04273 0.04164 220 3PZ -0.07676 -0.05101 0.10646 0.05421 0.12975 221 23 H 1S 0.17303 -0.12295 -0.24429 -0.08327 -0.06735 222 2S -0.05697 0.04397 0.00464 0.06893 -0.00562 223 3PX 0.10902 0.07331 0.00387 -0.01638 -0.06417 224 3PY 0.11848 -0.02061 -0.16583 -0.00351 -0.13063 225 3PZ -0.05053 0.04213 0.08461 0.05799 -0.01035 151 152 153 154 155 V V V V V Eigenvalues -- 2.04662 2.06393 2.08325 2.09823 2.15817 1 1 C 1S 0.01788 0.01246 0.00600 0.01322 -0.04563 2 2S 0.38615 0.25691 -0.04384 0.33478 -0.69162 3 2PX 0.11857 -0.15015 -0.04752 -0.03046 -0.00619 4 2PY 0.17472 -0.01601 -0.11326 -0.00036 0.07851 5 2PZ 0.09272 0.02094 -0.03751 0.07346 -0.15078 6 3S -0.00788 -1.07977 -0.37831 -1.09043 3.58570 7 3PX -0.42101 0.40059 0.28795 -0.18034 0.89778 8 3PY -0.60658 -0.20612 0.44442 -0.16480 1.51074 9 3PZ -0.28096 -0.18894 0.17556 -0.39095 1.15878 10 4XX -0.01937 0.04916 -0.05499 -0.10335 0.11215 11 4YY -0.15021 -0.04310 0.06417 -0.00649 0.10010 12 4ZZ 0.21509 -0.12015 0.00748 0.06483 -0.09670 13 4XY 0.10452 -0.04207 -0.08078 -0.01465 0.08930 14 4XZ -0.30047 0.30316 0.07165 -0.02601 -0.04319 15 4YZ 0.05053 0.03177 -0.07925 -0.00411 -0.07683 16 2 O 1S 0.01455 0.00889 0.00748 -0.01254 0.02090 17 2S 0.13631 -0.12792 -0.03177 -0.12971 0.36392 18 2PX -0.17213 0.06040 0.03811 0.01112 0.02391 19 2PY -0.07120 -0.08047 0.01863 0.03731 0.06308 20 2PZ -0.09597 0.09510 0.06035 -0.01187 0.02018 21 3S -0.59006 0.10886 -0.09103 0.59980 -1.52988 22 3PX 0.08777 -0.11988 0.00490 -0.17705 0.27394 23 3PY -0.05543 0.09664 -0.15555 0.02731 -0.40489 24 3PZ -0.01375 -0.13580 -0.18074 -0.04280 0.10471 25 4XX -0.01265 0.03968 0.08926 -0.05892 0.17124 26 4YY 0.08321 -0.00831 0.00187 -0.10096 0.07022 27 4ZZ 0.05812 -0.06235 -0.07079 0.07771 -0.06349 28 4XY 0.05409 0.03797 0.06540 0.03452 0.01011 29 4XZ 0.00754 0.16655 -0.00492 -0.05703 0.14445 30 4YZ 0.02528 -0.06572 0.01786 0.00409 0.05721 31 3 C 1S -0.03404 0.00000 0.00621 -0.00001 0.00000 32 2S -0.61480 -0.00008 -0.04572 -0.00003 0.00000 33 2PX 0.10155 0.00001 0.13590 -0.00003 -0.00002 34 2PY -0.00002 0.03477 0.00000 0.00124 -0.09029 35 2PZ 0.09577 0.00001 -0.08697 0.00002 0.00000 36 3S 1.41514 0.00018 0.10775 0.00012 0.00004 37 3PX -0.78197 -0.00009 -0.49277 0.00006 0.00000 38 3PY 0.00006 -0.11816 0.00000 0.05799 -0.09463 39 3PZ -0.57085 -0.00005 0.53943 -0.00017 -0.00005 40 4XX 0.03403 0.00000 -0.24433 0.00006 0.00002 41 4YY 0.16298 0.00002 0.03503 0.00000 -0.00002 42 4ZZ -0.10671 0.00000 0.24045 -0.00006 0.00000 43 4XY -0.00003 0.04964 -0.00001 -0.04540 -0.02714 44 4XZ 0.45923 0.00005 -0.02697 0.00003 0.00001 45 4YZ -0.00001 0.04612 -0.00001 -0.00967 -0.00427 46 4 C 1S 0.01789 -0.01246 0.00600 -0.01322 0.04562 47 2S 0.38633 -0.25698 -0.04403 -0.33472 0.69169 48 2PX 0.11850 0.15020 -0.04748 0.03051 0.00623 49 2PY -0.17472 -0.01603 0.11327 -0.00043 0.07846 50 2PZ 0.09273 -0.02094 -0.03755 -0.07343 0.15081 51 3S -0.00852 1.08011 -0.37777 1.09068 -3.58566 52 3PX -0.42080 -0.40074 0.28794 0.18014 -0.89781 53 3PY 0.60670 -0.20597 -0.44449 -0.16451 1.51097 54 3PZ -0.28114 0.18899 0.17577 0.39083 -1.15873 55 4XX -0.01938 -0.04914 -0.05492 0.10340 -0.11219 56 4YY -0.15022 0.04305 0.06415 0.00642 -0.10012 57 4ZZ 0.21505 0.12022 0.00746 -0.06480 0.09672 58 4XY -0.10450 -0.04210 0.08077 -0.01472 0.08932 59 4XZ -0.30036 -0.30332 0.07165 0.02592 0.04322 60 4YZ -0.05055 0.03177 0.07925 -0.00412 -0.07692 61 5 H 1S 0.08089 0.00000 -0.33287 0.00007 0.00001 62 2S -0.08974 -0.00002 -0.10094 0.00002 0.00001 63 3PX 0.06271 0.00000 0.10413 -0.00002 0.00000 64 3PY -0.00002 -0.03175 0.00001 0.02805 0.00942 65 3PZ 0.13109 0.00001 -0.10943 0.00003 0.00001 66 6 H 1S 0.11877 0.00002 0.23676 -0.00005 -0.00001 67 2S -0.07575 -0.00001 0.18476 -0.00005 -0.00001 68 3PX 0.14816 0.00002 0.08532 -0.00001 0.00000 69 3PY -0.00002 0.13004 -0.00001 -0.05675 0.10752 70 3PZ 0.14064 0.00001 -0.17745 0.00005 0.00003 71 7 O 1S 0.01455 -0.00889 0.00748 0.01254 -0.02090 72 2S 0.13625 0.12804 -0.03169 0.12977 -0.36390 73 2PX -0.17210 -0.06048 0.03810 -0.01115 -0.02391 74 2PY 0.07125 -0.08046 -0.01862 0.03732 0.06308 75 2PZ -0.09594 -0.09513 0.06035 0.01184 -0.02020 76 3S -0.58995 -0.10920 -0.09133 -0.59994 1.52980 77 3PX 0.08769 0.11999 0.00501 0.17706 -0.27395 78 3PY 0.05538 0.09667 0.15558 0.02727 -0.40487 79 3PZ -0.01378 0.13580 -0.18072 0.04286 -0.10467 80 4XX -0.01264 -0.03968 0.08927 0.05888 -0.17123 81 4YY 0.08319 0.00837 0.00193 0.10097 -0.07024 82 4ZZ 0.05811 0.06233 -0.07082 -0.07767 0.06353 83 4XY -0.05410 0.03795 -0.06538 0.03453 0.01013 84 4XZ 0.00758 -0.16655 -0.00490 0.05703 -0.14448 85 4YZ -0.02528 -0.06572 -0.01785 0.00412 0.05719 86 8 H 1S -0.14181 -0.04760 0.16122 -0.03685 -0.11456 87 2S -0.29035 -0.08626 0.20341 0.08068 -0.34986 88 3PX 0.05028 0.06814 -0.00872 -0.02530 0.16683 89 3PY -0.10474 0.09396 0.03850 0.04255 -0.12005 90 3PZ -0.11423 0.01560 -0.00640 0.03053 -0.09723 91 9 H 1S -0.14183 0.04756 0.16124 0.03678 0.11449 92 2S -0.29038 0.08619 0.20338 -0.08085 0.34986 93 3PX 0.05031 -0.06810 -0.00871 0.02530 -0.16689 94 3PY 0.10469 0.09397 -0.03848 0.04256 -0.12001 95 3PZ -0.11423 -0.01561 -0.00640 -0.03055 0.09727 96 10 C 1S -0.01332 -0.00920 0.01802 -0.01126 0.00369 97 2S 0.06005 -0.34761 0.50667 0.18943 -0.09142 98 2PX 0.00443 0.06764 0.05282 -0.02868 0.02839 99 2PY 0.08980 0.03051 0.18093 -0.05968 -0.07166 100 2PZ -0.01190 0.12350 -0.08949 -0.20710 -0.01877 101 3S 0.45598 1.20426 -0.43182 0.83365 0.28445 102 3PX -0.07215 -0.10988 0.02090 0.13489 -0.07877 103 3PY -0.27763 0.60819 -0.35139 0.71079 -0.45230 104 3PZ -0.24645 -0.99929 0.29729 0.35500 -0.65214 105 4XX 0.00600 -0.03264 0.24202 0.12462 0.01245 106 4YY -0.18885 0.02741 -0.24947 0.07508 -0.07841 107 4ZZ 0.15662 0.09534 0.03841 -0.13819 0.07696 108 4XY 0.01449 0.23806 -0.11053 -0.00158 0.22227 109 4XZ 0.04314 -0.17127 -0.16241 -0.12810 0.13651 110 4YZ 0.03905 -0.08708 -0.04107 -0.19705 -0.08344 111 11 C 1S -0.01333 0.00919 0.01802 0.01124 -0.00368 112 2S 0.05988 0.34763 0.50658 -0.18967 0.09144 113 2PX 0.00445 -0.06765 0.05283 0.02864 -0.02837 114 2PY -0.08977 0.03049 -0.18095 -0.05962 -0.07165 115 2PZ -0.01188 -0.12352 -0.08940 0.20713 0.01876 116 3S 0.45692 -1.20383 -0.43220 -0.83333 -0.28461 117 3PX -0.07236 0.10984 0.02084 -0.13489 0.07885 118 3PY 0.27714 0.60824 0.35172 0.71070 -0.45235 119 3PZ -0.24692 0.99916 0.29711 -0.35514 0.65216 120 4XX 0.00601 0.03261 0.24197 -0.12475 -0.01244 121 4YY -0.18884 -0.02750 -0.24952 -0.07496 0.07842 122 4ZZ 0.15665 -0.09526 0.03849 0.13817 -0.07694 123 4XY -0.01455 0.23806 0.11051 -0.00164 0.22235 124 4XZ 0.04310 0.17139 -0.16232 0.12819 -0.13664 125 4YZ -0.03903 -0.08705 0.04096 -0.19711 -0.08347 126 12 C 1S 0.02346 0.03027 -0.02224 0.00945 -0.02804 127 2S -0.00628 0.14404 -0.18656 -0.17615 -0.11071 128 2PX 0.00855 0.11117 -0.00211 -0.00129 -0.06400 129 2PY 0.05370 0.01853 -0.01858 0.18743 -0.04066 130 2PZ -0.00004 0.07391 0.09759 -0.06349 0.04803 131 3S -0.73332 -0.13364 0.92283 -0.72975 1.11755 132 3PX -0.02910 -0.13646 -0.18714 0.09180 0.50571 133 3PY 0.13917 -0.24853 -0.21433 -0.48283 -0.10414 134 3PZ -0.14036 0.14355 -0.39686 0.45374 0.20560 135 4XX -0.07814 0.19397 -0.04874 -0.03012 0.08185 136 4YY 0.07439 0.06189 -0.00088 -0.13451 -0.06001 137 4ZZ 0.01593 -0.21738 0.05776 0.15929 -0.00068 138 4XY -0.03304 0.06053 0.09963 -0.12158 -0.25926 139 4XZ 0.07955 0.16291 -0.05644 0.19360 -0.05216 140 4YZ 0.02767 -0.06051 0.09015 -0.25369 0.05033 141 13 C 1S -0.00400 0.00389 0.01345 -0.02839 -0.01485 142 2S -0.03613 -0.05219 -0.14697 -0.07230 0.02559 143 2PX -0.00080 -0.05180 -0.12058 -0.02663 0.07344 144 2PY 0.01309 -0.02693 0.06422 -0.08649 -0.02925 145 2PZ 0.00418 -0.05296 -0.01191 -0.04958 -0.06024 146 3S 0.17494 -0.02887 -0.47398 0.69413 0.36286 147 3PX 0.07278 0.14753 -0.03467 0.52777 -0.29709 148 3PY 0.01076 0.14499 -0.25903 -0.05439 -0.35096 149 3PZ 0.13945 0.20888 -0.16402 0.30947 0.45928 150 4XX 0.00161 -0.00200 -0.14306 0.07214 0.08730 151 4YY -0.00679 0.01532 0.13309 0.12354 0.05937 152 4ZZ 0.01547 0.01325 0.07226 -0.21390 -0.17962 153 4XY 0.03753 0.08495 0.04740 -0.03414 -0.17696 154 4XZ 0.13797 0.16998 0.04676 0.13802 -0.08063 155 4YZ 0.05145 0.01606 -0.10518 -0.01321 -0.04975 156 14 C 1S -0.00399 -0.00390 0.01346 0.02838 0.01486 157 2S -0.03611 0.05215 -0.14696 0.07237 -0.02558 158 2PX -0.00085 0.05183 -0.12057 0.02669 -0.07344 159 2PY -0.01307 -0.02696 -0.06425 -0.08647 -0.02926 160 2PZ 0.00413 0.05297 -0.01189 0.04959 0.06020 161 3S 0.17456 0.02922 -0.47418 -0.69384 -0.36326 162 3PX 0.07291 -0.14739 -0.03492 -0.52774 0.29681 163 3PY -0.01092 0.14499 0.25906 -0.05447 -0.35085 164 3PZ 0.13946 -0.20870 -0.16413 -0.30935 -0.45946 165 4XX 0.00164 0.00203 -0.14310 -0.07209 -0.08734 166 4YY -0.00678 -0.01536 0.13303 -0.12360 -0.05926 167 4ZZ 0.01544 -0.01325 0.07237 0.21387 0.17957 168 4XY -0.03759 0.08493 -0.04738 -0.03412 -0.17690 169 4XZ 0.13805 -0.16985 0.04669 -0.13802 0.08051 170 4YZ -0.05147 0.01604 0.10517 -0.01329 -0.04975 171 15 C 1S 0.02347 -0.03024 -0.02225 -0.00944 0.02802 172 2S -0.00627 -0.14389 -0.18648 0.17625 0.11071 173 2PX 0.00862 -0.11114 -0.00211 0.00130 0.06396 174 2PY -0.05374 0.01854 0.01866 0.18740 -0.04065 175 2PZ -0.00001 -0.07390 0.09762 0.06345 -0.04809 176 3S -0.73320 0.13271 0.92324 0.72908 -1.11704 177 3PX -0.02938 0.13642 -0.18712 -0.09173 -0.50599 178 3PY -0.13877 -0.24886 0.21417 -0.48293 -0.10381 179 3PZ -0.14023 -0.14360 -0.39704 -0.45361 -0.20560 180 4XX -0.07802 -0.19401 -0.04873 0.03012 -0.08197 181 4YY 0.07432 -0.06184 -0.00079 0.13457 0.06002 182 4ZZ 0.01588 0.21736 0.05768 -0.15935 0.00072 183 4XY 0.03297 0.06055 -0.09966 -0.12150 -0.25935 184 4XZ 0.07963 -0.16286 -0.05656 -0.19359 0.05213 185 4YZ -0.02760 -0.06051 -0.09029 -0.25361 0.05031 186 16 H 1S -0.00334 0.03721 -0.07627 0.23453 -0.01658 187 2S -0.00512 0.13935 0.01658 0.18469 -0.12611 188 3PX -0.03671 -0.05979 0.12775 -0.06628 -0.00518 189 3PY -0.01707 0.00612 -0.01820 0.06015 0.04465 190 3PZ 0.09291 0.08399 0.12848 -0.20529 -0.15223 191 17 H 1S -0.04332 -0.16604 -0.01328 0.06041 0.01302 192 2S 0.02071 -0.27088 -0.06484 0.00551 -0.10635 193 3PX -0.02813 0.15561 0.01024 0.05772 0.10636 194 3PY -0.09144 -0.01412 -0.13460 -0.18467 0.11603 195 3PZ 0.06327 -0.15861 0.08083 0.06843 -0.10119 196 18 H 1S -0.04337 0.16596 -0.01331 -0.06042 -0.01297 197 2S 0.02051 0.27091 -0.06485 -0.00547 0.10630 198 3PX -0.02809 -0.15563 0.01023 -0.05774 -0.10637 199 3PY 0.09144 -0.01408 0.13450 -0.18472 0.11600 200 3PZ 0.06325 0.15860 0.08081 -0.06848 0.10125 201 19 H 1S -0.00323 -0.03721 -0.07638 -0.23449 0.01657 202 2S -0.00499 -0.13940 0.01648 -0.18470 0.12622 203 3PX -0.03670 0.05975 0.12778 0.06622 0.00529 204 3PY 0.01704 0.00614 0.01821 0.06011 0.04467 205 3PZ 0.09289 -0.08395 0.12858 0.20525 0.15224 206 20 H 1S 0.02838 -0.09875 0.15926 -0.01471 0.21048 207 2S -0.03078 0.09621 -0.00269 -0.08466 -0.01394 208 3PX -0.01149 0.12372 -0.01313 0.00146 -0.08357 209 3PY -0.04377 -0.05767 -0.05396 0.10338 0.09396 210 3PZ 0.02466 0.06538 0.22389 0.08475 0.13971 211 21 H 1S 0.03444 -0.02602 -0.07754 -0.11149 -0.16213 212 2S -0.00020 -0.04684 0.04621 0.00950 -0.12003 213 3PX -0.06548 -0.04045 -0.12452 0.11335 -0.06843 214 3PY 0.03279 0.03875 -0.02294 0.08406 0.10763 215 3PZ -0.03030 -0.01017 0.07343 0.09050 0.03863 216 22 H 1S 0.02830 0.09877 0.15929 0.01463 -0.21051 217 2S -0.03077 -0.09625 -0.00264 0.08465 0.01392 218 3PX -0.01143 -0.12374 -0.01313 -0.00145 0.08365 219 3PY 0.04379 -0.05765 0.05399 0.10338 0.09401 220 3PZ 0.02471 -0.06539 0.22385 -0.08487 -0.13970 221 23 H 1S 0.03440 0.02604 -0.07748 0.11152 0.16217 222 2S -0.00021 0.04685 0.04621 -0.00951 0.11999 223 3PX -0.06549 0.04040 -0.12457 -0.11328 0.06853 224 3PY -0.03283 0.03874 0.02298 0.08406 0.10766 225 3PZ -0.03029 0.01015 0.07338 -0.09054 -0.03862 156 157 158 159 160 V V V V V Eigenvalues -- 2.18577 2.19183 2.24728 2.25160 2.26399 1 1 C 1S -0.00572 0.02545 -0.00091 0.01116 0.00251 2 2S -0.33901 0.05893 -0.12441 -0.07108 -0.04878 3 2PX -0.11570 -0.06863 0.10652 -0.15297 0.01822 4 2PY -0.02694 -0.02100 -0.02183 0.00906 -0.02887 5 2PZ -0.17615 -0.03905 0.00983 -0.08438 -0.02066 6 3S 1.35365 -0.60509 0.17113 -0.06952 -0.12904 7 3PX 1.52887 0.08664 0.02962 0.81195 0.03990 8 3PY 1.02681 0.21779 0.02948 0.36045 0.20183 9 3PZ 1.16327 -0.11378 0.03437 0.51224 -0.06564 10 4XX 0.10567 -0.08854 -0.16070 0.08487 0.20365 11 4YY -0.05724 0.11072 0.01318 -0.02677 -0.01041 12 4ZZ -0.00880 0.00643 0.17484 -0.05953 -0.15521 13 4XY 0.12982 -0.05581 -0.10230 -0.12899 -0.05647 14 4XZ 0.25625 0.06417 0.03759 0.24062 -0.03839 15 4YZ -0.12142 0.00362 0.00618 0.15224 0.07534 16 2 O 1S 0.03594 -0.00993 0.01050 0.01647 0.00418 17 2S 0.07099 -0.10004 0.10634 -0.15804 -0.01893 18 2PX 0.13915 -0.02254 -0.01198 0.12088 0.03870 19 2PY -0.05004 -0.04141 0.01442 -0.08356 0.01655 20 2PZ 0.03133 0.04806 0.01012 0.02461 0.01146 21 3S -1.22198 0.31913 -0.40331 -0.21305 0.01293 22 3PX 0.00748 0.00232 0.10449 -0.14598 -0.12103 23 3PY -0.21749 0.10646 -0.13032 0.04559 -0.09759 24 3PZ 0.06499 -0.21107 -0.02099 0.02098 0.00283 25 4XX 0.10594 -0.01251 -0.07892 0.11328 0.23318 26 4YY -0.01694 0.05379 0.01343 -0.01578 -0.03066 27 4ZZ 0.07824 -0.12924 0.14759 -0.07279 -0.18893 28 4XY 0.01354 -0.02899 0.04507 -0.03322 0.00110 29 4XZ 0.19639 0.11057 0.03396 0.08036 -0.09588 30 4YZ 0.04399 0.00483 -0.03624 -0.01144 0.09009 31 3 C 1S 0.00000 0.00368 -0.00567 0.00001 -0.00063 32 2S 0.00016 -0.23478 -0.07509 0.00018 0.02760 33 2PX -0.00015 0.21331 0.03193 -0.00008 -0.01430 34 2PY -0.02706 -0.00004 0.00003 0.02184 0.00000 35 2PZ 0.00000 -0.02078 -0.02922 0.00005 -0.03285 36 3S -0.00002 0.09536 0.26582 -0.00055 0.13058 37 3PX 0.00030 -0.50265 -0.26218 0.00050 -0.01092 38 3PY -0.27282 -0.00020 -0.00017 -0.13200 -0.00001 39 3PZ -0.00032 0.44927 -0.01724 -0.00001 0.02033 40 4XX 0.00010 -0.14480 -0.01566 0.00005 -0.01175 41 4YY -0.00007 0.06243 -0.07138 0.00007 0.01693 42 4ZZ -0.00008 0.15195 0.10193 -0.00015 -0.01607 43 4XY 0.06298 0.00003 0.00000 0.00771 0.00000 44 4XZ 0.00001 0.00573 0.06519 -0.00011 -0.01836 45 4YZ 0.05659 0.00003 0.00008 0.05436 0.00001 46 4 C 1S 0.00569 0.02547 -0.00094 -0.01118 0.00250 47 2S 0.33894 0.05965 -0.12449 0.07133 -0.04892 48 2PX 0.11584 -0.06847 0.10697 0.15265 0.01822 49 2PY -0.02699 0.02098 0.02191 0.00902 0.02889 50 2PZ 0.17622 -0.03876 0.01001 0.08436 -0.02069 51 3S -1.35282 -0.60826 0.17176 0.06944 -0.12872 52 3PX -1.52892 0.08437 0.02747 -0.81200 0.03983 53 3PY 1.02717 -0.21588 -0.02844 0.36069 -0.20187 54 3PZ -1.16305 -0.11583 0.03338 -0.51215 -0.06552 55 4XX -0.10561 -0.08870 -0.16091 -0.08453 0.20369 56 4YY 0.05709 0.11077 0.01316 0.02673 -0.01042 57 4ZZ 0.00883 0.00646 0.17511 0.05911 -0.15521 58 4XY 0.12984 0.05599 0.10193 -0.12929 0.05646 59 4XZ -0.25631 0.06385 0.03693 -0.24072 -0.03840 60 4YZ -0.12146 -0.00378 -0.00578 0.15231 -0.07529 61 5 H 1S 0.00015 -0.24460 -0.11522 0.00020 -0.00663 62 2S 0.00006 -0.08374 0.05094 -0.00005 -0.03451 63 3PX 0.00002 -0.01859 -0.03884 0.00004 0.06305 64 3PY 0.18958 0.00012 0.00002 0.02650 0.00000 65 3PZ 0.00006 -0.08067 -0.02815 0.00005 -0.02329 66 6 H 1S -0.00011 0.17311 0.02797 -0.00007 0.01105 67 2S -0.00013 0.19973 0.05938 -0.00010 -0.03157 68 3PX -0.00005 0.08112 0.03072 -0.00008 0.02741 69 3PY 0.06689 0.00007 0.00010 0.08234 0.00001 70 3PZ 0.00011 -0.13023 0.03877 -0.00003 -0.01902 71 7 O 1S -0.03592 -0.00999 0.01046 -0.01650 0.00418 72 2S -0.07081 -0.10024 0.10685 0.15780 -0.01894 73 2PX -0.13912 -0.02274 -0.01232 -0.12086 0.03870 74 2PY -0.05010 0.04136 -0.01464 -0.08352 -0.01654 75 2PZ -0.03140 0.04801 0.01007 -0.02465 0.01147 76 3S 1.22137 0.32124 -0.40309 0.21408 0.01288 77 3PX -0.00747 0.00221 0.10504 0.14581 -0.12099 78 3PY -0.21726 -0.10687 0.13046 0.04520 0.09759 79 3PZ -0.06468 -0.21119 -0.02106 -0.02084 0.00281 80 4XX -0.10589 -0.01269 -0.07929 -0.11319 0.23315 81 4YY 0.01685 0.05378 0.01352 0.01574 -0.03063 82 4ZZ -0.07803 -0.12933 0.14786 0.07251 -0.18893 83 4XY 0.01350 0.02902 -0.04517 -0.03309 -0.00109 84 4XZ -0.19657 0.11028 0.03382 -0.08040 -0.09585 85 4YZ 0.04399 -0.00476 0.03625 -0.01150 -0.09006 86 8 H 1S -0.25567 0.04873 -0.00800 -0.11863 0.06574 87 2S -0.61220 0.08888 -0.05387 -0.32322 0.00394 88 3PX 0.24212 0.06908 -0.20377 -0.08042 -0.01681 89 3PY 0.09006 0.00851 -0.01585 0.03560 0.03787 90 3PZ 0.03480 -0.01011 0.12037 -0.00674 0.02148 91 9 H 1S 0.25558 0.04909 -0.00765 0.11860 0.06574 92 2S 0.61214 0.08983 -0.05309 0.32339 0.00394 93 3PX -0.24229 0.06873 -0.20348 0.08099 -0.01679 94 3PY 0.09011 -0.00843 0.01586 0.03559 -0.03789 95 3PZ -0.03470 -0.01015 0.12045 0.00636 0.02153 96 10 C 1S 0.02862 0.00024 -0.00328 0.01729 -0.00540 97 2S 0.53228 0.17020 0.33933 0.39662 0.05326 98 2PX -0.05456 -0.05391 -0.03829 -0.01918 -0.01258 99 2PY -0.01259 0.03920 -0.04939 -0.01645 0.09851 100 2PZ -0.12559 -0.01867 -0.14671 -0.09238 -0.04449 101 3S -2.67299 -0.34727 -0.05679 -1.58099 0.50799 102 3PX 0.44132 -0.23131 0.01065 0.01931 0.01512 103 3PY -0.79516 -0.03961 -0.22877 -0.31891 -0.33932 104 3PZ 1.72821 0.21354 0.22136 0.89836 -0.09956 105 4XX 0.05986 0.11580 0.03652 0.06595 -0.01133 106 4YY 0.02028 -0.00876 0.00500 -0.00596 -0.10139 107 4ZZ -0.14181 -0.16411 -0.05467 -0.11609 0.07437 108 4XY -0.14325 0.23024 0.11515 -0.08606 -0.09897 109 4XZ 0.12172 0.26260 0.01293 0.06255 0.01792 110 4YZ -0.02203 -0.03232 0.19166 0.05654 -0.07614 111 11 C 1S -0.02862 0.00021 -0.00332 -0.01729 -0.00540 112 2S -0.53239 0.16952 0.33825 -0.39766 0.05323 113 2PX 0.05461 -0.05384 -0.03825 0.01928 -0.01259 114 2PY -0.01256 -0.03923 0.04938 -0.01661 -0.09850 115 2PZ 0.12556 -0.01850 -0.14647 0.09280 -0.04451 116 3S 2.67345 -0.34376 -0.05308 1.58126 0.50815 117 3PX -0.44101 -0.23191 0.01079 -0.01933 0.01520 118 3PY -0.79491 0.03828 0.22832 -0.31949 0.33930 119 3PZ -1.72849 0.21147 0.21915 -0.89908 -0.09953 120 4XX -0.06002 0.11570 0.03631 -0.06610 -0.01134 121 4YY -0.02027 -0.00874 0.00503 0.00594 -0.10141 122 4ZZ 0.14202 -0.16394 -0.05436 0.11630 0.07439 123 4XY -0.14296 -0.23037 -0.11546 -0.08569 0.09896 124 4XZ -0.12207 0.26237 0.01286 -0.06257 0.01795 125 4YZ -0.02213 0.03227 -0.19140 0.05710 0.07617 126 12 C 1S 0.01521 0.01135 -0.01927 0.00534 0.00664 127 2S 0.37332 -0.34555 -0.21992 0.22740 0.10733 128 2PX -0.10701 0.02881 -0.08387 -0.06813 0.02261 129 2PY -0.07764 0.07416 -0.03172 -0.04400 0.02510 130 2PZ -0.20057 0.03648 -0.12936 -0.07435 0.04604 131 3S -2.00594 0.23388 0.85791 -0.89053 -0.44212 132 3PX 0.08485 0.79432 -0.24416 -0.25250 0.01190 133 3PY 1.05372 -0.01407 -0.25083 0.17910 0.09163 134 3PZ 0.08527 0.03875 -0.48010 -0.14909 -0.45185 135 4XX -0.11211 0.25796 -0.05629 -0.21068 -0.02604 136 4YY -0.03746 0.01208 0.24662 0.09233 -0.13305 137 4ZZ 0.07880 -0.15539 -0.29141 0.03394 0.18734 138 4XY -0.03291 -0.29789 0.09319 0.11252 -0.02710 139 4XZ -0.00745 0.06148 0.08503 0.11054 -0.09342 140 4YZ -0.05198 0.00511 0.11043 -0.00539 0.10375 141 13 C 1S 0.00202 -0.01984 0.02177 0.04069 -0.00478 142 2S 0.24459 -0.02206 0.05961 0.27957 -0.02766 143 2PX 0.07541 -0.03293 -0.00310 0.17615 0.06626 144 2PY 0.00088 -0.04054 -0.00345 0.05170 0.01051 145 2PZ 0.13330 0.04163 -0.08186 -0.11339 -0.08275 146 3S 0.31137 0.52646 -0.76852 -1.20985 0.00878 147 3PX 0.03315 0.22410 -0.50500 -0.78122 -0.22636 148 3PY -0.00105 0.25254 -0.22242 0.61329 -0.04854 149 3PZ -0.05778 0.25564 0.00428 0.35013 0.41177 150 4XX -0.21241 -0.03746 -0.13845 0.26417 -0.03723 151 4YY 0.01542 -0.13694 0.08818 -0.11027 -0.00060 152 4ZZ 0.15246 0.15840 0.04755 -0.15908 0.03109 153 4XY -0.02333 0.06717 -0.10204 0.05189 -0.00773 154 4XZ 0.00471 0.14996 -0.05006 -0.16848 0.02918 155 4YZ -0.10815 0.07136 0.01499 0.07700 -0.00798 156 14 C 1S -0.00199 -0.01983 0.02163 -0.04076 -0.00480 157 2S -0.24457 -0.02235 0.05865 -0.27982 -0.02777 158 2PX -0.07536 -0.03306 -0.00358 -0.17614 0.06621 159 2PY 0.00083 0.04053 0.00362 0.05167 -0.01049 160 2PZ -0.13338 0.04148 -0.08149 0.11366 -0.08270 161 3S -0.31224 0.52565 -0.76367 1.21241 0.00938 162 3PX -0.03362 0.22412 -0.50258 0.78292 -0.22614 163 3PY -0.00066 -0.25282 0.22481 0.61254 0.04880 164 3PZ 0.05748 0.25549 0.00347 -0.35013 0.41170 165 4XX 0.21240 -0.03723 -0.13931 -0.26371 -0.03733 166 4YY -0.01520 -0.13696 0.08852 0.10999 -0.00056 167 4ZZ -0.15265 0.15827 0.04806 0.15893 0.03115 168 4XY -0.02322 -0.06731 0.10237 0.05158 0.00778 169 4XZ -0.00492 0.15000 -0.04960 0.16868 0.02922 170 4YZ -0.10806 -0.07156 -0.01462 0.07703 0.00804 171 15 C 1S -0.01523 0.01135 -0.01929 -0.00526 0.00663 172 2S -0.37291 -0.34602 -0.22033 -0.22664 0.10728 173 2PX 0.10696 0.02898 -0.08373 0.06840 0.02260 174 2PY -0.07758 -0.07429 0.03167 -0.04413 -0.02512 175 2PZ 0.20046 0.03671 -0.12922 0.07472 0.04602 176 3S 2.00583 0.23609 0.85986 0.88744 -0.44207 177 3PX -0.08588 0.79392 -0.24309 0.25318 0.01201 178 3PY 1.05385 0.01548 0.25072 0.17829 -0.09164 179 3PZ -0.08538 0.03857 -0.47956 0.15070 -0.45180 180 4XX 0.11178 0.25813 -0.05570 0.21087 -0.02600 181 4YY 0.03748 0.01212 0.24627 -0.09308 -0.13309 182 4ZZ -0.07866 -0.15550 -0.29147 -0.03306 0.18734 183 4XY -0.03329 0.29772 -0.09282 0.11279 0.02714 184 4XZ 0.00736 0.06154 0.08461 -0.11081 -0.09344 185 4YZ -0.05202 -0.00515 -0.11036 -0.00503 -0.10377 186 16 H 1S -0.01466 0.00437 -0.18458 -0.02790 0.09010 187 2S -0.22116 -0.14472 0.13104 0.09245 -0.06876 188 3PX -0.05272 -0.21748 0.04553 0.11375 -0.01371 189 3PY -0.01210 0.08344 -0.13526 -0.10920 0.08962 190 3PZ -0.02718 0.03033 0.19341 -0.07181 0.05288 191 17 H 1S 0.16598 0.02512 0.08702 0.00180 -0.12309 192 2S 0.39679 -0.02269 -0.18254 0.16871 -0.01319 193 3PX -0.03542 0.12947 0.09044 -0.07136 -0.07890 194 3PY -0.05629 -0.07347 0.04884 0.01091 -0.15317 195 3PZ 0.13994 -0.04985 0.04109 0.05446 0.04769 196 18 H 1S -0.16601 0.02489 0.08712 -0.00209 -0.12304 197 2S -0.39682 -0.02320 -0.18294 -0.16816 -0.01319 198 3PX 0.03526 0.12949 0.09064 0.07109 -0.07886 199 3PY -0.05635 0.07344 -0.04887 0.01105 0.15319 200 3PZ -0.13986 -0.05000 0.04098 -0.05462 0.04773 201 19 H 1S 0.01465 0.00444 -0.18454 0.02851 0.09011 202 2S 0.22138 -0.14436 0.13058 -0.09282 -0.06881 203 3PX 0.05302 -0.21741 0.04511 -0.11389 -0.01376 204 3PY -0.01199 -0.08345 0.13487 -0.10962 -0.08967 205 3PZ 0.02722 0.03042 0.19359 0.07122 0.05287 206 20 H 1S -0.10438 0.02242 -0.00997 0.22233 -0.07052 207 2S 0.07897 -0.01256 -0.12252 0.14757 -0.15088 208 3PX 0.02650 -0.15656 0.04258 -0.16841 0.03000 209 3PY 0.06139 0.06030 -0.09867 -0.09371 -0.27368 210 3PZ -0.10658 -0.09333 -0.13606 0.10114 -0.31238 211 21 H 1S 0.15752 -0.07291 0.07141 -0.30242 0.08004 212 2S -0.06465 0.07957 0.11263 0.03452 0.16553 213 3PX 0.05850 -0.02373 0.35996 -0.13339 0.20554 214 3PY 0.01288 0.07736 0.02191 -0.08481 0.27472 215 3PZ -0.13723 0.01139 0.02056 0.15555 -0.15402 216 22 H 1S 0.10433 0.02245 -0.01055 -0.22229 -0.07057 217 2S -0.07901 -0.01265 -0.12295 -0.14719 -0.15091 218 3PX -0.02629 -0.15655 0.04305 0.16825 0.03006 219 3PY 0.06152 -0.06016 0.09830 -0.09404 0.27363 220 3PZ 0.10662 -0.09324 -0.13631 -0.10067 -0.31238 221 23 H 1S -0.15740 -0.07307 0.07242 0.30218 0.08016 222 2S 0.06456 0.07970 0.11241 -0.03492 0.16550 223 3PX -0.05833 -0.02379 0.36031 0.13224 0.20554 224 3PY 0.01295 -0.07730 -0.02226 -0.08470 -0.27476 225 3PZ 0.13720 0.01155 0.02002 -0.15559 -0.15411 161 162 163 164 165 V V V V V Eigenvalues -- 2.28994 2.30834 2.32404 2.33481 2.36015 1 1 C 1S -0.01789 0.01552 0.02469 0.01011 0.03733 2 2S 0.28391 0.26936 -0.19054 -0.11518 0.45009 3 2PX -0.01808 0.00571 -0.01089 -0.09845 0.04056 4 2PY 0.15343 0.06464 -0.10658 -0.03588 -0.04898 5 2PZ 0.01099 0.01111 -0.07340 -0.03769 0.12469 6 3S 0.91429 -0.48708 -0.98427 -0.36379 -2.29062 7 3PX 0.82838 -0.03108 -0.07275 -0.32963 -0.03271 8 3PY 1.33231 0.02196 -1.08827 0.19097 -1.29616 9 3PZ -0.14643 -0.34641 0.31164 -0.07738 -0.39191 10 4XX -0.07735 0.37440 -0.00805 0.00322 -0.19005 11 4YY 0.24890 -0.09702 -0.19968 0.07545 -0.14971 12 4ZZ -0.19754 -0.28912 0.24727 -0.02467 0.26752 13 4XY 0.23389 -0.02560 0.01507 0.11035 0.16702 14 4XZ -0.02007 -0.13304 0.02682 -0.04356 -0.00692 15 4YZ -0.15454 0.10316 -0.03148 -0.09180 -0.08213 16 2 O 1S 0.00234 0.00828 0.00411 -0.02502 -0.00864 17 2S 0.19159 -0.06899 -0.06495 -0.38374 0.13398 18 2PX 0.02297 0.02932 -0.01474 -0.01401 -0.08389 19 2PY 0.09706 -0.01898 -0.06831 -0.06616 0.01042 20 2PZ -0.04291 -0.01747 0.01123 0.02131 -0.00238 21 3S -0.50118 0.05989 -0.01416 1.26312 0.02693 22 3PX -0.18407 -0.23449 0.14598 -0.11613 0.06836 23 3PY -0.38515 -0.07258 0.24225 0.43285 0.08306 24 3PZ 0.07730 -0.01008 -0.03221 -0.19312 -0.08500 25 4XX 0.18085 0.39994 -0.14370 -0.19013 -0.15661 26 4YY -0.11365 -0.02299 0.07639 0.13359 -0.03905 27 4ZZ -0.00840 -0.34678 0.08218 -0.12769 0.17768 28 4XY 0.04816 -0.04529 -0.01330 -0.04499 0.06617 29 4XZ -0.07456 -0.20103 0.14447 0.04809 0.02757 30 4YZ 0.15911 0.12854 -0.11976 -0.03180 -0.07775 31 3 C 1S 0.00000 -0.01532 0.00001 0.02355 0.00000 32 2S -0.00001 -0.18659 0.00004 -0.06694 0.00002 33 2PX -0.00002 0.09088 0.00001 0.16458 -0.00004 34 2PY -0.08952 0.00002 0.07668 -0.00005 -0.01717 35 2PZ -0.00001 -0.04762 0.00004 0.11935 -0.00002 36 3S 0.00008 0.60525 -0.00031 -0.67017 0.00013 37 3PX -0.00001 -0.44179 0.00016 0.22595 -0.00002 38 3PY -0.23336 -0.00002 0.03717 -0.00010 -0.06571 39 3PZ -0.00006 0.05321 0.00008 0.41392 -0.00011 40 4XX 0.00001 -0.01408 -0.00002 -0.08286 0.00001 41 4YY 0.00000 0.10365 0.00003 0.23746 -0.00004 42 4ZZ -0.00001 -0.02626 -0.00001 -0.08140 0.00002 43 4XY -0.00044 0.00001 0.04076 0.00000 0.04091 44 4XZ 0.00002 0.08851 -0.00006 -0.16098 0.00003 45 4YZ 0.02183 0.00000 -0.05065 0.00003 -0.03879 46 4 C 1S 0.01788 0.01549 -0.02469 0.01012 -0.03734 47 2S -0.28372 0.26937 0.19032 -0.11540 -0.45011 48 2PX 0.01806 0.00575 0.01084 -0.09845 -0.04051 49 2PY 0.15336 -0.06472 -0.10652 0.03598 -0.04896 50 2PZ -0.01096 0.01113 0.07337 -0.03776 -0.12468 51 3S -0.91437 -0.48596 0.98433 -0.36406 2.29088 52 3PX -0.82838 -0.03133 0.07262 -0.33008 0.03275 53 3PY 1.33244 -0.02270 -1.08839 -0.19020 -1.29612 54 3PZ 0.14649 -0.34675 -0.31159 -0.07720 0.39189 55 4XX 0.07741 0.37442 0.00785 0.00330 0.18996 56 4YY -0.24895 -0.09684 0.19979 0.07530 0.14969 57 4ZZ 0.19749 -0.28933 -0.24713 -0.02457 -0.26742 58 4XY 0.23388 0.02559 0.01501 -0.11024 0.16703 59 4XZ 0.02008 -0.13311 -0.02676 -0.04361 0.00697 60 4YZ -0.15463 -0.10309 -0.03134 0.09180 -0.08208 61 5 H 1S 0.00002 -0.09773 0.00003 0.02588 0.00000 62 2S -0.00001 -0.09729 0.00000 -0.10450 0.00003 63 3PX 0.00002 0.14277 -0.00005 -0.09338 0.00000 64 3PY 0.13061 0.00003 0.04413 0.00004 0.11714 65 3PZ 0.00001 -0.00277 0.00001 0.04267 0.00000 66 6 H 1S 0.00000 0.07209 -0.00001 0.04455 -0.00001 67 2S -0.00002 0.05056 0.00000 0.05933 -0.00002 68 3PX 0.00001 0.10234 -0.00003 -0.01502 0.00000 69 3PY 0.06393 0.00002 -0.03752 0.00006 0.03624 70 3PZ 0.00001 -0.11496 -0.00001 -0.18056 0.00005 71 7 O 1S -0.00233 0.00827 -0.00412 -0.02502 0.00865 72 2S -0.19158 -0.06896 0.06481 -0.38387 -0.13382 73 2PX -0.02296 0.02932 0.01472 -0.01402 0.08388 74 2PY 0.09706 0.01894 -0.06829 0.06622 0.01040 75 2PZ 0.04290 -0.01748 -0.01121 0.02132 0.00238 76 3S 0.50113 0.06003 0.01470 1.26337 -0.02743 77 3PX 0.18400 -0.23454 -0.14591 -0.11601 -0.06827 78 3PY -0.38514 0.07272 0.24203 -0.43308 0.08322 79 3PZ -0.07729 -0.01004 0.03214 -0.19314 0.08505 80 4XX -0.18077 0.40001 0.14340 -0.19021 0.15655 81 4YY 0.11360 -0.02299 -0.07632 0.13368 0.03902 82 4ZZ 0.00839 -0.34687 -0.08206 -0.12773 -0.17754 83 4XY 0.04819 0.04531 -0.01330 0.04505 0.06613 84 4XZ 0.07453 -0.20115 -0.14435 0.04814 -0.02755 85 4YZ 0.15911 -0.12859 -0.11968 0.03189 -0.07771 86 8 H 1S -0.18995 0.07871 0.02933 0.05855 -0.00075 87 2S -0.26102 -0.10734 0.11347 0.00156 0.24046 88 3PX 0.15158 0.08025 0.02607 0.33186 0.07156 89 3PY -0.18253 0.02932 0.16240 0.08179 0.18500 90 3PZ -0.19552 -0.04348 0.14193 -0.13202 0.02364 91 9 H 1S 0.18991 0.07872 -0.02934 0.05861 0.00071 92 2S 0.26108 -0.10728 -0.11341 0.00173 -0.24047 93 3PX -0.15154 0.08023 -0.02596 0.33181 -0.07167 94 3PY -0.18252 -0.02916 0.16238 -0.08185 0.18501 95 3PZ 0.19553 -0.04356 -0.14197 -0.13191 -0.02356 96 10 C 1S 0.00091 -0.00053 0.00080 0.01838 -0.01793 97 2S 0.14528 -0.00722 0.17901 0.12283 -0.19100 98 2PX 0.00040 0.04320 -0.00826 -0.00318 -0.03182 99 2PY 0.04116 -0.12567 0.07671 0.02640 0.01738 100 2PZ -0.01145 0.03418 0.06328 0.05438 -0.03758 101 3S -0.16429 -0.41343 -1.83481 -0.75553 0.89309 102 3PX -0.09655 -0.07573 0.27128 0.08715 -0.01593 103 3PY 0.15247 0.31707 -0.72895 0.27873 -0.51288 104 3PZ 0.18216 -0.01733 0.51851 0.34600 -0.68717 105 4XX -0.01581 0.03162 -0.15605 0.10804 -0.05653 106 4YY 0.07972 0.08235 0.12683 -0.01978 0.00528 107 4ZZ -0.04451 -0.07638 0.02465 -0.07140 0.05494 108 4XY -0.13562 0.08147 -0.17170 0.03944 0.27156 109 4XZ -0.07916 -0.00649 -0.05046 -0.18106 0.10515 110 4YZ 0.16259 0.12287 0.24875 -0.07913 -0.06206 111 11 C 1S -0.00091 -0.00053 -0.00079 0.01838 0.01793 112 2S -0.14545 -0.00739 -0.17892 0.12287 0.19096 113 2PX -0.00038 0.04322 0.00825 -0.00317 0.03181 114 2PY 0.04116 0.12571 0.07664 -0.02643 0.01737 115 2PZ 0.01153 0.03419 -0.06328 0.05446 0.03754 116 3S 0.16417 -0.41218 1.83467 -0.75618 -0.89265 117 3PX 0.09654 -0.07595 -0.27122 0.08722 0.01587 118 3PY 0.15230 -0.31762 -0.72884 -0.27867 -0.51275 119 3PZ -0.18225 -0.01782 -0.51839 0.34610 0.68699 120 4XX 0.01577 0.03170 0.15607 0.10801 0.05651 121 4YY -0.07970 0.08230 -0.12690 -0.01976 -0.00529 122 4ZZ 0.04454 -0.07639 -0.02462 -0.07137 -0.05492 123 4XY -0.13563 -0.08153 -0.17169 -0.03933 0.27159 124 4XZ 0.07917 -0.00652 0.05037 -0.18116 -0.10505 125 4YZ 0.16264 -0.12274 0.24883 0.07902 -0.06207 126 12 C 1S 0.02909 -0.02455 0.02080 -0.00930 -0.01953 127 2S 0.01161 -0.25075 0.38951 -0.11336 0.10255 128 2PX 0.05087 -0.04109 0.09429 -0.00183 -0.09053 129 2PY 0.01710 -0.04838 -0.06890 -0.10982 -0.12655 130 2PZ 0.07267 -0.09119 0.12041 0.14893 0.03694 131 3S -0.49393 0.96780 -1.64494 0.69438 1.16707 132 3PX -0.45230 0.09699 0.53419 0.26273 -0.10398 133 3PY -0.26129 -0.06494 1.39705 0.00871 -0.12157 134 3PZ 0.10736 0.03944 -0.29051 0.33852 0.59030 135 4XX -0.01310 -0.01175 0.02869 -0.18984 -0.00330 136 4YY 0.12578 0.12401 -0.02730 0.21792 -0.01483 137 4ZZ -0.05797 -0.15070 -0.02335 -0.03015 -0.05839 138 4XY -0.05803 0.04677 -0.20636 -0.01975 0.16169 139 4XZ 0.08639 0.04393 -0.18639 0.03586 0.06267 140 4YZ -0.00977 -0.01532 -0.07317 -0.08001 -0.10876 141 13 C 1S 0.01823 0.00779 -0.07439 -0.00430 0.04460 142 2S 0.35247 0.21193 -0.15351 0.09977 0.28401 143 2PX 0.01352 0.01164 0.11080 0.08411 0.04102 144 2PY -0.01029 -0.04237 -0.09270 0.02555 0.05261 145 2PZ -0.00124 0.01692 -0.00529 -0.05634 0.02557 146 3S -1.21231 -0.44485 2.59300 0.04265 -1.41154 147 3PX 0.01532 -0.15568 0.35671 -0.13866 0.09914 148 3PY 0.61395 -0.02743 -0.93418 0.03207 0.52433 149 3PZ -0.26826 -0.20913 0.80007 0.20134 -0.79651 150 4XX 0.05129 -0.09176 -0.03821 0.06682 0.14982 151 4YY 0.06613 -0.00928 0.33140 -0.00062 -0.16229 152 4ZZ -0.12159 0.01908 -0.31226 -0.08215 -0.01639 153 4XY 0.20239 -0.06999 -0.02134 0.11239 -0.07591 154 4XZ 0.08397 -0.07634 0.14584 0.05480 -0.17859 155 4YZ 0.17941 0.05878 0.08371 -0.02147 0.02092 156 14 C 1S -0.01823 0.00781 0.07439 -0.00434 -0.04459 157 2S -0.35251 0.21185 0.15346 0.09952 -0.28405 158 2PX -0.01353 0.01151 -0.11077 0.08412 -0.04105 159 2PY -0.01028 0.04235 -0.09272 -0.02551 0.05262 160 2PZ 0.00131 0.01695 0.00524 -0.05636 -0.02555 161 3S 1.21274 -0.44556 -2.59287 0.04429 1.41144 162 3PX -0.01498 -0.15563 -0.35682 -0.13850 -0.09911 163 3PY 0.61378 0.02730 -0.93409 -0.03146 0.52435 164 3PZ 0.26819 -0.20960 -0.79994 0.20202 0.79648 165 4XX -0.05121 -0.09182 0.03827 0.06675 -0.14986 166 4YY -0.06623 -0.00937 -0.33139 -0.00044 0.16232 167 4ZZ 0.12160 0.01925 0.31222 -0.08224 0.01642 168 4XY 0.20237 0.07000 -0.02143 -0.11238 -0.07584 169 4XZ -0.08394 -0.07634 -0.14577 0.05492 0.17857 170 4YZ 0.17940 -0.05872 0.08372 0.02146 0.02092 171 15 C 1S -0.02908 -0.02456 -0.02080 -0.00929 0.01953 172 2S -0.01153 -0.25108 -0.38945 -0.11338 -0.10247 173 2PX -0.05084 -0.04111 -0.09428 -0.00174 0.09052 174 2PY 0.01707 0.04830 -0.06885 0.10976 -0.12659 175 2PZ -0.07266 -0.09122 -0.12030 0.14901 -0.03701 176 3S 0.49358 0.96884 1.64490 0.69384 -1.16744 177 3PX 0.45243 0.09675 -0.53406 0.26317 0.10376 178 3PY -0.26133 0.06576 1.39702 -0.00925 -0.12157 179 3PZ -0.10699 0.03953 0.29068 0.33813 -0.59053 180 4XX 0.01319 -0.01171 -0.02881 -0.18978 0.00338 181 4YY -0.12591 0.12400 0.02739 0.21787 0.01475 182 4ZZ 0.05805 -0.15068 0.02339 -0.03013 0.05839 183 4XY -0.05793 -0.04680 -0.20637 0.01991 0.16165 184 4XZ -0.08642 0.04398 0.18636 0.03573 -0.06266 185 4YZ -0.00973 0.01528 -0.07316 0.08001 -0.10880 186 16 H 1S 0.07916 -0.16019 -0.13093 -0.19022 -0.08312 187 2S 0.12662 0.01204 -0.33091 0.06314 0.03290 188 3PX 0.17196 -0.04594 0.11601 0.01283 0.06518 189 3PY -0.08641 -0.08067 0.03503 -0.16226 -0.08588 190 3PZ 0.02754 0.03798 0.12621 -0.16868 -0.13792 191 17 H 1S -0.09175 0.14584 -0.04545 0.08170 0.04157 192 2S 0.05955 0.05534 0.20991 -0.05720 0.00260 193 3PX 0.01808 -0.02637 -0.09605 0.12191 0.04899 194 3PY -0.02081 0.12232 0.09434 0.13506 0.12595 195 3PZ -0.07601 0.07642 -0.10226 -0.10525 -0.06451 196 18 H 1S 0.09174 0.14584 0.04542 0.08165 -0.04162 197 2S -0.05945 0.05517 -0.20998 -0.05716 -0.00260 198 3PX -0.01809 -0.02633 0.09611 0.12182 -0.04904 199 3PY -0.02080 -0.12226 0.09433 -0.13505 0.12603 200 3PZ 0.07599 0.07645 0.10219 -0.10530 0.06458 201 19 H 1S -0.07904 -0.16010 0.13089 -0.19027 0.08319 202 2S -0.12669 0.01218 0.33095 0.06297 -0.03293 203 3PX -0.17197 -0.04600 -0.11599 0.01282 -0.06520 204 3PY -0.08648 0.08064 0.03508 0.16220 -0.08596 205 3PZ -0.02763 0.03797 -0.12629 -0.16856 0.13797 206 20 H 1S -0.13385 0.02600 0.14307 -0.02079 -0.06542 207 2S -0.00379 0.04486 0.01786 -0.10263 -0.28830 208 3PX 0.03327 -0.00236 0.03581 0.09305 -0.15998 209 3PY -0.10631 0.16087 0.03890 -0.19385 -0.16033 210 3PZ -0.13759 0.03336 0.02903 -0.00747 -0.20445 211 21 H 1S -0.13177 -0.00413 -0.12550 0.05780 0.00590 212 2S 0.18538 -0.00447 -0.00901 0.08386 0.26790 213 3PX 0.14995 0.06105 0.09398 0.06241 0.23339 214 3PY -0.01439 -0.14909 0.08018 0.15089 0.05406 215 3PZ 0.09720 0.08353 0.14453 -0.11713 -0.02010 216 22 H 1S 0.13385 0.02588 -0.14308 -0.02069 0.06543 217 2S 0.00389 0.04482 -0.01793 -0.10255 0.28831 218 3PX -0.03333 -0.00233 -0.03575 0.09316 0.15994 219 3PY -0.10644 -0.16091 0.03908 0.19377 -0.16040 220 3PZ 0.13769 0.03332 -0.02905 -0.00734 0.20444 221 23 H 1S 0.13171 -0.00398 0.12553 0.05775 -0.00591 222 2S -0.18550 -0.00447 0.00906 0.08373 -0.26791 223 3PX -0.15016 0.06103 -0.09395 0.06234 -0.23337 224 3PY -0.01429 0.14910 0.08005 -0.15088 0.05413 225 3PZ -0.09716 0.08343 -0.14461 -0.11708 0.02015 166 167 168 169 170 V V V V V Eigenvalues -- 2.38981 2.39850 2.41652 2.41964 2.45533 1 1 C 1S 0.01375 0.02254 0.01347 -0.00110 0.00525 2 2S -0.13086 0.50620 0.00835 0.05603 0.11412 3 2PX -0.10864 0.13569 -0.05753 0.00266 0.04426 4 2PY 0.00273 0.03740 -0.00121 0.05962 0.04541 5 2PZ -0.01899 0.16247 -0.03363 0.02025 -0.00142 6 3S -0.29560 -1.70726 -0.60667 0.01119 -0.21384 7 3PX -0.24414 0.05965 -0.60638 -0.16737 -0.10520 8 3PY 0.12795 -0.32749 -0.14096 -0.11936 -0.02275 9 3PZ -0.09119 -1.00631 -0.86589 -0.10818 -0.11601 10 4XX -0.05761 -0.02786 0.23582 0.07036 -0.01729 11 4YY 0.08090 0.00620 0.06546 -0.12111 -0.09175 12 4ZZ 0.05331 -0.08969 -0.24597 0.07723 0.10515 13 4XY 0.07211 0.03041 -0.18864 0.00923 -0.01469 14 4XZ 0.02139 0.11873 -0.01367 -0.04072 -0.00796 15 4YZ -0.07341 0.10629 0.03786 -0.02957 0.00935 16 2 O 1S -0.02919 0.00444 -0.01458 0.00445 0.00290 17 2S -0.34937 0.02742 -0.37886 -0.10431 0.04917 18 2PX 0.00809 0.03598 0.03009 0.02768 -0.00473 19 2PY -0.03317 0.05826 -0.04303 -0.02410 -0.02030 20 2PZ 0.04067 -0.03621 0.01295 -0.00927 0.00213 21 3S 1.28182 0.19869 1.26973 0.19411 -0.11429 22 3PX -0.14316 -0.34403 -0.18442 -0.14027 -0.11687 23 3PY 0.40902 -0.16824 0.26692 0.06824 -0.05298 24 3PZ -0.15423 0.05343 0.04150 -0.02053 -0.07230 25 4XX -0.22258 0.13986 0.11286 -0.04597 -0.06958 26 4YY 0.09337 -0.12830 -0.01290 0.09901 0.02634 27 4ZZ -0.07920 0.02773 -0.24432 -0.03822 0.04624 28 4XY -0.05137 0.07588 -0.09534 -0.02558 -0.11096 29 4XZ 0.09812 -0.25290 0.01190 -0.07322 -0.04594 30 4YZ -0.08163 0.08876 0.10657 -0.00498 -0.00771 31 3 C 1S 0.02270 -0.00001 0.00000 -0.00277 -0.01965 32 2S 0.19529 -0.00004 0.00006 -0.09425 -0.05889 33 2PX -0.00383 -0.00002 -0.00002 0.03248 -0.00204 34 2PY -0.00005 -0.08324 0.14521 0.00011 0.00007 35 2PZ 0.14281 -0.00005 -0.00002 0.03194 -0.03045 36 3S -0.95933 0.00028 -0.00009 0.20999 0.51932 37 3PX 0.60018 -0.00019 -0.00008 0.10747 -0.02591 38 3PY -0.00012 -0.25318 0.39649 0.00030 0.00026 39 3PZ 0.21464 -0.00009 0.00005 -0.05801 -0.17585 40 4XX -0.05875 0.00004 0.00004 -0.06325 -0.12890 41 4YY 0.15019 -0.00009 -0.00010 0.16854 0.13966 42 4ZZ -0.13591 0.00005 0.00004 -0.05870 0.01819 43 4XY 0.00000 -0.02799 -0.03548 -0.00001 0.00000 44 4XZ -0.20079 0.00007 0.00001 -0.01397 0.07868 45 4YZ 0.00004 0.10211 0.07093 0.00005 0.00004 46 4 C 1S 0.01375 -0.02255 -0.01347 -0.00112 0.00519 47 2S -0.13107 -0.50619 -0.00840 0.05598 0.11340 48 2PX -0.10875 -0.13561 0.05753 0.00275 0.04429 49 2PY -0.00264 0.03743 -0.00113 -0.05962 -0.04556 50 2PZ -0.01910 -0.16246 0.03361 0.02030 -0.00142 51 3S -0.29543 1.70769 0.60667 0.01230 -0.21098 52 3PX -0.24423 -0.05945 0.60660 -0.16665 -0.10597 53 3PY -0.12758 -0.32748 -0.14119 0.11902 0.02158 54 3PZ -0.09059 1.00647 0.86605 -0.10705 -0.11557 55 4XX -0.05755 0.02788 -0.23587 0.07006 -0.01733 56 4YY 0.08078 -0.00626 -0.06532 -0.12121 -0.09160 57 4ZZ 0.05343 0.08968 0.24584 0.07753 0.10509 58 4XY -0.07209 0.03048 -0.18862 -0.00948 0.01484 59 4XZ 0.02129 -0.11875 0.01370 -0.04072 -0.00796 60 4YZ 0.07351 0.10622 0.03780 0.02959 -0.00961 61 5 H 1S 0.13200 -0.00004 -0.00003 0.04662 -0.03229 62 2S 0.00569 0.00001 0.00003 -0.05018 0.03382 63 3PX -0.09668 0.00005 0.00005 -0.07846 -0.13091 64 3PY 0.00003 0.05475 -0.34098 -0.00024 -0.00015 65 3PZ 0.06596 -0.00002 -0.00003 0.02675 -0.00503 66 6 H 1S -0.01487 0.00000 0.00001 -0.01719 0.00995 67 2S -0.05472 0.00003 0.00006 -0.10630 -0.15263 68 3PX -0.08994 0.00002 -0.00002 0.03508 0.08632 69 3PY 0.00007 0.15306 -0.22466 -0.00018 -0.00017 70 3PZ -0.06904 0.00004 0.00000 -0.02265 0.03385 71 7 O 1S -0.02920 -0.00442 0.01458 0.00447 0.00291 72 2S -0.34943 -0.02713 0.37902 -0.10377 0.04927 73 2PX 0.00807 -0.03599 -0.03013 0.02765 -0.00472 74 2PY 0.03323 0.05822 -0.04306 0.02403 0.02033 75 2PZ 0.04070 0.03618 -0.01294 -0.00928 0.00219 76 3S 1.28186 -0.19972 -1.27006 0.19237 -0.11477 77 3PX -0.14295 0.34420 0.18460 -0.14006 -0.11691 78 3PY -0.40922 -0.16792 0.26704 -0.06783 0.05308 79 3PZ -0.15429 -0.05331 -0.04145 -0.02062 -0.07259 80 4XX -0.22268 -0.13969 -0.11278 -0.04610 -0.06960 81 4YY 0.09345 0.12820 0.01278 0.09902 0.02641 82 4ZZ -0.07922 -0.02763 0.24436 -0.03790 0.04628 83 4XY 0.05144 0.07580 -0.09537 0.02547 0.11106 84 4XZ 0.09831 0.25286 -0.01184 -0.07325 -0.04591 85 4YZ 0.08171 0.08873 0.10654 0.00513 0.00784 86 8 H 1S 0.03994 0.05047 0.02594 0.00135 -0.02589 87 2S -0.05790 0.10679 0.38835 -0.13466 0.02592 88 3PX 0.27633 0.05096 -0.08833 0.08096 -0.03828 89 3PY 0.06307 0.02944 -0.09850 0.12886 0.12516 90 3PZ -0.07593 -0.18657 0.08911 0.05977 0.14842 91 9 H 1S 0.03987 -0.05049 -0.02593 0.00133 -0.02567 92 2S -0.05787 -0.10673 -0.38818 -0.13519 0.02576 93 3PX 0.27629 -0.05119 0.08822 0.08108 -0.03849 94 3PY -0.06311 0.02951 -0.09834 -0.12898 -0.12513 95 3PZ -0.07574 0.18664 -0.08920 0.05962 0.14829 96 10 C 1S -0.02399 0.00162 -0.03582 -0.01512 0.02067 97 2S -0.25895 0.01915 -0.14421 -0.17414 -0.04347 98 2PX -0.01969 -0.03022 -0.01619 -0.04097 0.04939 99 2PY -0.07749 -0.06862 0.12461 -0.02897 0.05526 100 2PZ -0.09235 0.01557 -0.05430 0.05179 0.11386 101 3S 1.22199 -2.01354 1.35066 0.80540 -0.65444 102 3PX -0.02822 0.15109 -0.35179 -0.12440 0.09266 103 3PY -0.29150 -1.31718 0.40029 -0.27806 0.08787 104 3PZ -0.52423 0.14327 -0.56554 -0.35502 0.26813 105 4XX -0.08071 -0.08057 -0.16732 -0.22894 0.32240 106 4YY 0.02088 -0.05205 0.18969 0.10611 0.10947 107 4ZZ 0.12973 0.13544 -0.04367 0.09591 -0.39833 108 4XY -0.09024 0.03183 0.00807 0.07179 -0.07063 109 4XZ 0.12784 0.00673 0.18801 -0.07628 0.04753 110 4YZ 0.14232 0.01771 -0.02279 -0.12706 -0.11662 111 11 C 1S -0.02400 -0.00161 0.03583 -0.01508 0.02068 112 2S -0.25905 -0.01897 0.14442 -0.17398 -0.04303 113 2PX -0.01966 0.03021 0.01625 -0.04095 0.04936 114 2PY 0.07746 -0.06865 0.12457 0.02912 -0.05518 115 2PZ -0.09233 -0.01555 0.05425 0.05184 0.11368 116 3S 1.22367 2.01300 -1.35160 0.80397 -0.65458 117 3PX -0.02829 -0.15117 0.35195 -0.12397 0.09214 118 3PY 0.29061 -1.31730 0.39992 0.27851 -0.08702 119 3PZ -0.52448 -0.14313 0.56599 -0.35438 0.26770 120 4XX -0.08067 0.08055 0.16763 -0.22873 0.32265 121 4YY 0.02092 0.05202 -0.18981 0.10586 0.10937 122 4ZZ 0.12965 -0.13545 0.04351 0.09597 -0.39848 123 4XY 0.09025 0.03173 0.00816 -0.07175 0.07018 124 4XZ 0.12781 -0.00676 -0.18790 -0.07650 0.04773 125 4YZ -0.14231 0.01777 -0.02296 0.12703 0.11657 126 12 C 1S 0.02040 0.05170 -0.00552 -0.01375 -0.03398 127 2S -0.01830 0.95389 0.14336 0.24135 0.03076 128 2PX -0.03876 0.06411 0.04973 -0.06380 -0.03161 129 2PY 0.05893 -0.19066 -0.03893 -0.02119 -0.10864 130 2PZ -0.11538 0.05766 0.08284 -0.07430 0.05457 131 3S -0.69518 -2.85606 0.23277 -0.39609 0.80147 132 3PX -0.23861 0.55158 -0.38467 -0.43176 0.18181 133 3PY 0.32666 1.80976 -0.15763 0.06538 -0.37265 134 3PZ -0.69652 0.63766 0.46746 -0.45241 0.36578 135 4XX -0.01551 -0.15877 0.04345 0.05302 0.06757 136 4YY -0.02058 -0.08376 -0.04898 -0.10908 -0.02043 137 4ZZ 0.07127 0.11157 -0.05684 -0.00724 -0.05825 138 4XY 0.19722 0.09059 0.05071 0.02333 0.03585 139 4XZ -0.15425 -0.05542 0.01333 0.24449 0.31186 140 4YZ 0.15183 -0.22312 -0.20313 0.16585 -0.04776 141 13 C 1S 0.00754 -0.07334 -0.03409 0.02599 0.01445 142 2S 0.11987 -0.53729 -0.37669 -0.01131 -0.01198 143 2PX -0.00720 0.10788 -0.10181 -0.05355 -0.02495 144 2PY 0.01188 -0.02868 -0.05337 -0.07902 -0.05579 145 2PZ 0.02563 0.03466 0.06010 -0.02633 -0.05510 146 3S -0.40937 3.86805 1.40240 -0.48968 -0.10401 147 3PX -0.20826 0.76574 0.82066 -0.21465 -0.13931 148 3PY -0.21025 -0.80878 -0.70221 -0.13479 0.06514 149 3PZ 0.02872 0.81153 -0.90100 -0.15349 -0.14011 150 4XX -0.16884 0.01591 0.04988 -0.11161 0.03188 151 4YY 0.00232 0.10097 0.11587 0.03829 0.02772 152 4ZZ 0.14317 -0.09981 -0.10899 0.06771 -0.08661 153 4XY -0.11989 -0.06965 -0.09597 -0.18630 -0.02230 154 4XZ 0.07641 0.11799 0.01302 -0.11657 -0.16378 155 4YZ 0.13750 -0.10823 0.00239 -0.06967 -0.12398 156 14 C 1S 0.00760 0.07333 0.03406 0.02603 0.01446 157 2S 0.12025 0.53721 0.37669 -0.01086 -0.01163 158 2PX -0.00725 -0.10788 0.10186 -0.05345 -0.02523 159 2PY -0.01191 -0.02867 -0.05347 0.07897 0.05591 160 2PZ 0.02559 -0.03466 -0.06008 -0.02638 -0.05500 161 3S -0.41215 -3.86779 -1.40185 -0.49144 -0.10603 162 3PX -0.20882 -0.76564 -0.82045 -0.21560 -0.13942 163 3PY 0.20959 -0.80878 -0.70235 0.13404 -0.06450 164 3PZ 0.02823 -0.81160 0.90113 -0.15253 -0.14199 165 4XX -0.16879 -0.01581 -0.04976 -0.11168 0.03160 166 4YY 0.00221 -0.10095 -0.11590 0.03815 0.02802 167 4ZZ 0.14323 0.09970 0.10890 0.06785 -0.08667 168 4XY 0.11987 -0.06973 -0.09620 0.18620 0.02214 169 4XZ 0.07632 -0.11803 -0.01291 -0.11656 -0.16395 170 4YZ -0.13760 -0.10814 0.00231 0.06968 0.12406 171 15 C 1S 0.02037 -0.05170 0.00553 -0.01374 -0.03407 172 2S -0.01893 -0.95385 -0.14365 0.24107 0.02980 173 2PX -0.03882 -0.06411 -0.04966 -0.06386 -0.03160 174 2PY -0.05903 -0.19064 -0.03894 0.02114 0.10847 175 2PZ -0.11542 -0.05764 -0.08275 -0.07439 0.05461 176 3S -0.69313 2.85616 -0.23228 -0.39607 0.80536 177 3PX -0.23894 -0.55145 0.38514 -0.43134 0.18085 178 3PY -0.32537 1.80996 -0.15755 -0.06537 0.37413 179 3PZ -0.69692 -0.63717 -0.46698 -0.45299 0.36580 180 4XX -0.01541 0.15879 -0.04350 0.05298 0.06747 181 4YY -0.02049 0.08384 0.04914 -0.10897 -0.02044 182 4ZZ 0.07116 -0.11170 0.05681 -0.00721 -0.05799 183 4XY -0.19717 0.09072 0.05072 -0.02327 -0.03591 184 4XZ -0.15423 0.05549 -0.01360 0.24448 0.31192 185 4YZ -0.15197 -0.22304 -0.20293 -0.16614 0.04781 186 16 H 1S -0.01902 -0.05775 0.03846 0.08789 0.00925 187 2S -0.07036 -0.36068 0.09364 -0.04030 0.07340 188 3PX -0.19371 -0.29320 0.07836 0.19460 -0.17218 189 3PY 0.05953 0.03302 -0.03574 0.03901 0.00015 190 3PZ 0.11822 0.09918 0.01566 -0.09538 -0.20964 191 17 H 1S -0.09029 0.00431 0.03345 -0.07225 0.02976 192 2S 0.03390 0.10646 -0.24486 0.06496 -0.05653 193 3PX -0.20314 -0.18629 0.06166 0.40974 -0.27897 194 3PY -0.11516 0.26422 0.07328 -0.33274 -0.16199 195 3PZ 0.18779 -0.04603 0.02589 -0.02616 0.28657 196 18 H 1S -0.09029 -0.00426 -0.03337 -0.07229 0.02962 197 2S 0.03380 -0.10647 0.24478 0.06524 -0.05641 198 3PX -0.20301 0.18647 -0.06221 0.40972 -0.27900 199 3PY 0.11533 0.26409 0.07290 0.33282 0.16187 200 3PZ 0.18783 0.04588 -0.02581 -0.02618 0.28643 201 19 H 1S -0.01899 0.05776 -0.03857 0.08784 0.00920 202 2S -0.07012 0.36073 -0.09361 -0.04039 0.07370 203 3PX -0.19353 0.29338 -0.07862 0.19455 -0.17181 204 3PY -0.05951 0.03308 -0.03569 -0.03905 -0.00019 205 3PZ 0.11812 -0.09918 -0.01554 -0.09543 -0.20955 206 20 H 1S 0.02278 0.19538 -0.06965 0.01038 -0.04489 207 2S -0.03179 0.06559 -0.36964 -0.00893 0.02560 208 3PX -0.04534 -0.03577 -0.08899 0.03281 0.13493 209 3PY 0.02747 0.06451 0.01921 0.07571 -0.07852 210 3PZ -0.02904 0.01966 -0.26748 -0.01254 0.08795 211 21 H 1S 0.02588 0.14444 0.20189 -0.02060 -0.00491 212 2S 0.07337 -0.05915 0.40048 0.02872 -0.04636 213 3PX 0.18456 -0.02918 0.24500 0.07446 -0.00966 214 3PY -0.22759 0.01320 0.17286 -0.05307 0.06052 215 3PZ 0.11222 0.03376 -0.03408 0.10879 0.00813 216 22 H 1S 0.02267 -0.19538 0.06963 0.01043 -0.04529 217 2S -0.03184 -0.06556 0.36966 -0.00851 0.02530 218 3PX -0.04533 0.03580 0.08897 0.03292 0.13497 219 3PY -0.02738 0.06453 0.01929 -0.07570 0.07822 220 3PZ -0.02905 -0.01963 0.26750 -0.01224 0.08778 221 23 H 1S 0.02575 -0.14446 -0.20187 -0.02082 -0.00475 222 2S 0.07343 0.05910 -0.40051 0.02825 -0.04612 223 3PX 0.18460 0.02905 -0.24506 0.07419 -0.00951 224 3PY 0.22758 0.01305 0.17281 0.05326 -0.06060 225 3PZ 0.11222 -0.03383 0.03395 0.10882 0.00807 171 172 173 174 175 V V V V V Eigenvalues -- 2.45806 2.46402 2.47998 2.48733 2.51259 1 1 C 1S -0.02489 0.01170 0.00971 -0.00973 -0.00381 2 2S -0.46130 -0.08722 0.28251 0.20172 0.20433 3 2PX 0.02570 0.03700 0.02901 0.06755 0.04311 4 2PY 0.06119 -0.04825 0.03217 0.14874 -0.01093 5 2PZ 0.00881 0.02353 0.03786 0.12377 0.02352 6 3S 1.49120 -0.44018 -0.59176 -0.12088 -0.18487 7 3PX -0.65604 -0.48469 -0.03210 -0.24166 0.13942 8 3PY 0.64233 -0.31832 0.19307 0.07360 0.18637 9 3PZ 0.15642 -0.24624 -0.16557 -0.25771 0.04129 10 4XX 0.06886 0.11902 0.03731 -0.28678 0.08190 11 4YY 0.01972 -0.13347 -0.17983 0.16625 -0.15115 12 4ZZ -0.05743 0.01469 0.15729 0.03111 0.03286 13 4XY -0.09023 0.02291 -0.06010 -0.02653 -0.05156 14 4XZ 0.00425 -0.08088 0.11274 0.09580 0.06974 15 4YZ 0.22229 0.15322 -0.03357 0.07383 0.00761 16 2 O 1S 0.01781 0.00673 0.02524 -0.02026 0.02790 17 2S 0.11776 0.12481 -0.00606 0.01812 0.33279 18 2PX 0.04328 0.01792 0.08537 -0.07683 0.04903 19 2PY -0.01386 0.03123 -0.01333 0.02530 0.02743 20 2PZ 0.05886 0.04079 0.00764 0.00262 -0.00676 21 3S -0.51839 -0.23344 -0.19687 0.37839 -1.12232 22 3PX -0.25709 -0.28811 -0.40036 0.15973 -0.22421 23 3PY -0.14847 -0.11464 -0.21635 0.02923 -0.51921 24 3PZ -0.32415 -0.23404 -0.10372 -0.01662 0.01374 25 4XX 0.06117 0.07478 -0.10942 -0.16497 0.01086 26 4YY 0.03898 -0.01083 0.10770 -0.03770 -0.07473 27 4ZZ 0.04365 0.02538 0.12370 0.07493 0.21137 28 4XY -0.12509 -0.08875 -0.16145 0.11669 -0.19576 29 4XZ -0.07475 -0.07545 -0.20937 0.06189 -0.11700 30 4YZ -0.10152 -0.03928 -0.02295 -0.02532 0.11191 31 3 C 1S -0.00001 0.00001 -0.03361 0.00000 -0.04421 32 2S -0.00005 0.00000 0.04699 0.00000 0.00090 33 2PX 0.00001 0.00001 -0.07610 -0.00002 -0.07874 34 2PY -0.21013 -0.18308 -0.00004 0.06074 -0.00002 35 2PZ -0.00003 0.00002 -0.04712 -0.00002 -0.20368 36 3S 0.00023 -0.00027 0.97083 0.00007 1.35051 37 3PX -0.00008 -0.00001 0.24265 -0.00007 -0.05554 38 3PY -0.74545 -0.56440 -0.00014 0.26538 -0.00004 39 3PZ -0.00010 0.00007 -0.37545 -0.00004 -0.68974 40 4XX -0.00004 0.00006 -0.27251 0.00002 -0.27763 41 4YY 0.00002 -0.00008 0.37724 -0.00004 0.13325 42 4ZZ 0.00003 0.00001 -0.09075 0.00002 0.14114 43 4XY -0.03055 -0.13096 -0.00002 -0.02375 -0.00001 44 4XZ 0.00005 -0.00003 0.04181 0.00002 0.17300 45 4YZ -0.00938 0.05885 0.00001 -0.02022 0.00000 46 4 C 1S 0.02489 -0.01171 0.00972 0.00973 -0.00381 47 2S 0.46134 0.08708 0.28271 -0.20179 0.20437 48 2PX -0.02563 -0.03702 0.02903 -0.06752 0.04310 49 2PY 0.06116 -0.04822 -0.03212 0.14876 0.01093 50 2PZ -0.00882 -0.02354 0.03785 -0.12376 0.02351 51 3S -1.49119 0.44044 -0.59236 0.12117 -0.18491 52 3PX 0.65598 0.48474 -0.03170 0.24170 0.13967 53 3PY 0.64246 -0.31828 -0.19278 0.07363 -0.18643 54 3PZ -0.15642 0.24630 -0.16558 0.25783 0.04136 55 4XX -0.06887 -0.11904 0.03734 0.28678 0.08188 56 4YY -0.01981 0.13355 -0.17990 -0.16627 -0.15115 57 4ZZ 0.05752 -0.01474 0.15731 -0.03110 0.03288 58 4XY -0.09023 0.02288 0.06002 -0.02655 0.05151 59 4XZ -0.00429 0.08086 0.11273 -0.09580 0.06974 60 4YZ 0.22226 0.15324 0.03362 0.07381 -0.00761 61 5 H 1S -0.00003 0.00001 0.04493 -0.00001 -0.06372 62 2S 0.00002 0.00000 -0.01532 0.00003 0.22951 63 3PX -0.00004 0.00005 -0.20072 0.00002 -0.18358 64 3PY 0.40799 0.28900 0.00009 -0.14429 0.00004 65 3PZ 0.00000 0.00001 0.04927 -0.00002 -0.11066 66 6 H 1S 0.00001 0.00000 -0.04173 0.00000 -0.03296 67 2S -0.00004 0.00008 -0.38489 0.00002 -0.40215 68 3PX 0.00004 -0.00004 0.13244 0.00000 0.24425 69 3PY 0.48812 0.48002 0.00011 -0.09995 0.00004 70 3PZ 0.00004 0.00000 0.05174 0.00003 0.24220 71 7 O 1S -0.01781 -0.00674 0.02524 0.02026 0.02790 72 2S -0.11765 -0.12484 -0.00606 -0.01799 0.33279 73 2PX -0.04331 -0.01794 0.08535 0.07682 0.04901 74 2PY -0.01385 0.03122 0.01332 0.02528 -0.02743 75 2PZ -0.05887 -0.04079 0.00759 -0.00262 -0.00678 76 3S 0.51809 0.23360 -0.19681 -0.37881 -1.12232 77 3PX 0.25709 0.28827 -0.40022 -0.15963 -0.22412 78 3PY -0.14843 -0.11478 0.21634 0.02936 0.51920 79 3PZ 0.32413 0.23409 -0.10351 0.01666 0.01385 80 4XX -0.06120 -0.07475 -0.10940 0.16502 0.01087 81 4YY -0.03896 0.01082 0.10765 0.03764 -0.07474 82 4ZZ -0.04362 -0.02544 0.12368 -0.07488 0.21134 83 4XY -0.12502 -0.08885 0.16141 0.11666 0.19573 84 4XZ 0.07471 0.07553 -0.20936 -0.06186 -0.11694 85 4YZ -0.10153 -0.03928 0.02288 -0.02532 -0.11196 86 8 H 1S 0.15698 0.10107 0.04963 0.11575 0.07157 87 2S -0.07472 0.09433 0.06789 -0.07074 0.11424 88 3PX -0.19029 -0.02282 0.11314 -0.03716 -0.04425 89 3PY -0.00334 0.04373 0.27140 0.04672 0.15320 90 3PZ -0.07113 -0.02540 0.19931 -0.16195 0.15714 91 9 H 1S -0.15704 -0.10108 0.04955 -0.11578 0.07154 92 2S 0.07471 -0.09439 0.06790 0.07073 0.11419 93 3PX 0.19018 0.02281 0.11323 0.03711 -0.04419 94 3PY -0.00341 0.04386 -0.27143 0.04674 -0.15320 95 3PZ 0.07124 0.02529 0.19933 0.16196 0.15712 96 10 C 1S 0.00909 -0.04050 -0.00714 -0.03005 0.00414 97 2S 0.24921 -0.44041 -0.08757 -0.38605 0.11897 98 2PX -0.00835 0.00517 -0.00553 -0.06110 0.01826 99 2PY -0.04579 0.20099 -0.02018 0.07484 -0.00366 100 2PZ -0.08882 0.05447 -0.00618 -0.10411 -0.02165 101 3S -0.02158 2.26523 0.28714 1.74902 -0.53949 102 3PX -0.28998 0.01434 0.05199 -0.35676 -0.07105 103 3PY -0.38765 1.61297 -0.03945 0.48165 0.28016 104 3PZ -0.21389 -0.27299 -0.06770 -0.89658 0.07617 105 4XX 0.12971 -0.29173 0.02103 -0.10836 -0.08797 106 4YY -0.03563 0.22620 -0.07381 0.02781 -0.02284 107 4ZZ -0.09792 0.04695 0.09439 0.08083 0.07987 108 4XY 0.22828 -0.29873 0.01221 -0.14784 0.00340 109 4XZ 0.07725 0.02735 0.08823 0.23037 -0.13601 110 4YZ 0.05096 -0.07539 0.09811 -0.03574 -0.01166 111 11 C 1S -0.00906 0.04048 -0.00713 0.03005 0.00415 112 2S -0.24923 0.44041 -0.08748 0.38607 0.11904 113 2PX 0.00841 -0.00518 -0.00551 0.06110 0.01828 114 2PY -0.04589 0.20102 0.02021 0.07482 0.00367 115 2PZ 0.08897 -0.05452 -0.00613 0.10411 -0.02163 116 3S 0.02074 -2.26469 0.28629 -1.74899 -0.53983 117 3PX 0.29006 -0.01434 0.05220 0.35675 -0.07102 118 3PY -0.38772 1.61310 0.03961 0.48163 -0.28012 119 3PZ 0.21423 0.27291 -0.06726 0.89661 0.07634 120 4XX -0.12929 0.29154 0.02109 0.10838 -0.08792 121 4YY 0.03578 -0.22619 -0.07382 -0.02774 -0.02284 122 4ZZ 0.09737 -0.04678 0.09435 -0.08094 0.07982 123 4XY 0.22838 -0.29879 -0.01223 -0.14783 -0.00341 124 4XZ -0.07721 -0.02738 0.08814 -0.23036 -0.13603 125 4YZ 0.05117 -0.07545 -0.09813 -0.03570 0.01164 126 12 C 1S -0.05117 0.02096 -0.00740 -0.01707 0.01658 127 2S -0.56387 0.05782 -0.20732 -0.01222 -0.00105 128 2PX 0.00601 0.04458 -0.00106 0.04520 0.05374 129 2PY 0.12028 -0.02172 0.07127 -0.12992 0.00367 130 2PZ 0.01948 0.05437 -0.03577 0.08214 0.02836 131 3S 2.12643 -0.66829 0.38444 1.13936 -0.20450 132 3PX -0.54946 0.29641 -0.19013 -0.29311 0.53296 133 3PY -0.85961 -0.05316 -0.10607 -0.33291 0.28580 134 3PZ -0.04576 -0.16225 -0.40192 0.12945 0.55345 135 4XX -0.03474 0.18115 0.07700 -0.17193 -0.13183 136 4YY -0.01034 0.05363 -0.04417 0.15365 0.03053 137 4ZZ 0.14199 -0.24251 0.01475 -0.02666 0.09226 138 4XY 0.01066 -0.08655 -0.04081 -0.07832 -0.04385 139 4XZ 0.02161 -0.04495 -0.02956 0.14421 -0.30253 140 4YZ -0.03686 0.03300 -0.01968 -0.03908 -0.03387 141 13 C 1S -0.00188 -0.01945 0.00799 -0.03222 -0.03122 142 2S 0.10440 -0.43525 0.10503 -0.11983 -0.07401 143 2PX -0.17986 -0.01872 -0.01990 -0.06334 0.05210 144 2PY -0.06922 0.03497 -0.05349 -0.07980 0.11387 145 2PZ 0.06356 -0.03916 -0.00504 -0.01732 0.06612 146 3S -0.83104 1.16865 -0.45375 0.70917 0.80826 147 3PX 0.05743 0.46006 -0.09194 -0.33055 0.30390 148 3PY -0.47385 -0.10971 0.02456 -0.76736 0.02875 149 3PZ -1.08459 0.33692 -0.04838 -0.04755 0.16221 150 4XX -0.15149 0.13480 -0.04141 -0.21184 0.08209 151 4YY 0.19531 -0.08180 0.03039 0.26304 -0.10859 152 4ZZ -0.05002 0.03553 -0.01239 -0.05701 0.06520 153 4XY 0.08056 -0.15835 -0.02858 0.06165 0.13214 154 4XZ -0.09269 0.11357 -0.07949 0.01460 0.20446 155 4YZ -0.03456 0.06032 -0.02719 -0.07802 0.14179 156 14 C 1S 0.00190 0.01945 0.00800 0.03222 -0.03121 157 2S -0.10446 0.43522 0.10512 0.11980 -0.07390 158 2PX 0.17981 0.01872 -0.01983 0.06333 0.05212 159 2PY -0.06915 0.03495 0.05346 -0.07980 -0.11389 160 2PZ -0.06366 0.03917 -0.00503 0.01730 0.06611 161 3S 0.83085 -1.16867 -0.45392 -0.70914 0.80790 162 3PX -0.05766 -0.46005 -0.09203 0.33048 0.30377 163 3PY -0.47397 -0.10958 -0.02482 -0.76739 -0.02895 164 3PZ 1.08435 -0.33687 -0.04812 0.04748 0.16226 165 4XX 0.15154 -0.13485 -0.04135 0.21185 0.08209 166 4YY -0.19526 0.08182 0.03029 -0.26303 -0.10860 167 4ZZ 0.04990 -0.03548 -0.01236 0.05698 0.06520 168 4XY 0.08058 -0.15830 0.02860 0.06162 -0.13219 169 4XZ 0.09244 -0.11352 -0.07948 -0.01464 0.20444 170 4YZ -0.03441 0.06030 0.02719 -0.07800 -0.14184 171 15 C 1S 0.05112 -0.02095 -0.00738 0.01707 0.01659 172 2S 0.56400 -0.05776 -0.20712 0.01232 -0.00101 173 2PX -0.00604 -0.04458 -0.00109 -0.04522 0.05373 174 2PY 0.12046 -0.02176 -0.07127 -0.12988 -0.00370 175 2PZ -0.01940 -0.05441 -0.03582 -0.08215 0.02834 176 3S -2.12542 0.66772 0.38349 -1.13955 -0.20475 177 3PX 0.54954 -0.29659 -0.19005 0.29301 0.53290 178 3PY -0.85912 -0.05335 0.10574 -0.33290 -0.28591 179 3PZ 0.04614 0.16193 -0.40200 -0.12944 0.55337 180 4XX 0.03483 -0.18117 0.07702 0.17195 -0.13183 181 4YY 0.01030 -0.05363 -0.04421 -0.15363 0.03051 182 4ZZ -0.14208 0.24253 0.01475 0.02660 0.09228 183 4XY 0.01058 -0.08656 0.04078 -0.07833 0.04387 184 4XZ -0.02113 0.04487 -0.02958 -0.14412 -0.30253 185 4YZ -0.03680 0.03291 0.01964 -0.03912 0.03387 186 16 H 1S -0.02833 0.03364 0.01273 -0.09124 -0.04657 187 2S 0.17302 0.04592 -0.05237 0.17091 -0.07178 188 3PX 0.20519 -0.08032 0.19278 0.21421 -0.18883 189 3PY 0.05393 -0.05788 0.05090 -0.15894 -0.03154 190 3PZ 0.05765 -0.07000 0.26412 -0.09438 -0.18848 191 17 H 1S -0.08669 0.11331 -0.03187 0.07532 0.09166 192 2S 0.06302 -0.32654 -0.00652 -0.38909 0.04533 193 3PX -0.03706 0.16376 -0.11745 0.24809 0.12449 194 3PY 0.04055 -0.14696 0.23189 0.12725 -0.02025 195 3PZ -0.08307 0.18962 -0.06390 0.06856 -0.06830 196 18 H 1S 0.08672 -0.11335 -0.03188 -0.07532 0.09165 197 2S -0.06311 0.32657 -0.00638 0.38908 0.04540 198 3PX 0.03679 -0.16362 -0.11751 -0.24811 0.12448 199 3PY 0.04086 -0.14692 -0.23184 0.12739 0.02028 200 3PZ 0.08345 -0.18973 -0.06396 -0.06847 -0.06833 201 19 H 1S 0.02835 -0.03363 0.01275 0.09126 -0.04654 202 2S -0.17291 -0.04594 -0.05246 -0.17088 -0.07179 203 3PX -0.20542 0.08040 0.19272 -0.21422 -0.18883 204 3PY 0.05395 -0.05790 -0.05096 -0.15891 0.03156 205 3PZ -0.05796 0.07007 0.26414 0.09429 -0.18847 206 20 H 1S -0.21984 0.12292 0.01163 -0.02375 -0.00131 207 2S -0.20406 -0.10891 0.02813 0.20823 -0.00804 208 3PX 0.02284 0.00333 -0.06625 0.06923 -0.02505 209 3PY 0.17210 -0.13691 0.13155 0.14817 -0.14590 210 3PZ -0.12013 -0.02470 -0.06469 0.02846 0.02787 211 21 H 1S 0.11726 0.04450 0.01842 0.06549 -0.03223 212 2S 0.15618 0.01354 0.01903 -0.14772 -0.02368 213 3PX 0.10219 0.01774 -0.13024 -0.19755 0.08948 214 3PY 0.05232 0.03810 0.18012 0.04304 -0.25385 215 3PZ -0.03285 0.00403 -0.05738 -0.02810 0.02478 216 22 H 1S 0.21978 -0.12290 0.01167 0.02374 -0.00131 217 2S 0.20409 0.10890 0.02818 -0.20824 -0.00799 218 3PX -0.02263 -0.00337 -0.06628 -0.06919 -0.02504 219 3PY 0.17219 -0.13693 -0.13150 0.14818 0.14591 220 3PZ 0.12024 0.02466 -0.06468 -0.02845 0.02789 221 23 H 1S -0.11727 -0.04450 0.01836 -0.06550 -0.03227 222 2S -0.15623 -0.01350 0.01900 0.14772 -0.02369 223 3PX -0.10217 -0.01770 -0.13024 0.19756 0.08949 224 3PY 0.05227 0.03813 -0.18008 0.04302 0.25384 225 3PZ 0.03288 -0.00401 -0.05739 0.02812 0.02480 176 177 178 179 180 V V V V V Eigenvalues -- 2.53068 2.55606 2.56895 2.57183 2.58731 1 1 C 1S -0.05562 -0.01803 -0.01060 -0.00683 0.00664 2 2S -0.93566 0.03490 0.09343 -0.03306 0.26617 3 2PX -0.05416 -0.01586 0.06853 -0.18231 0.01393 4 2PY 0.19122 0.11359 -0.00433 -0.03708 0.01630 5 2PZ -0.07880 -0.03268 0.09517 -0.14075 0.04532 6 3S 4.04792 0.49462 0.11300 0.20994 -0.44675 7 3PX 0.15173 -0.16196 0.07444 -0.28750 0.07883 8 3PY 1.97326 0.24336 0.09080 0.18493 0.11354 9 3PZ 1.15572 -0.02429 0.12294 -0.11444 -0.13893 10 4XX -0.21586 -0.18928 0.01643 -0.06505 -0.04952 11 4YY 0.23858 0.24714 -0.12184 0.11939 -0.07668 12 4ZZ 0.13531 -0.04917 0.04890 0.02114 0.06191 13 4XY -0.13739 0.07255 0.01621 -0.05285 -0.11890 14 4XZ -0.05292 0.08773 0.15745 0.00545 -0.00408 15 4YZ 0.21344 -0.19080 -0.04639 -0.30708 0.01531 16 2 O 1S -0.01081 0.00254 0.03010 0.01211 0.01196 17 2S -0.05063 0.02474 0.42327 -0.16047 0.00369 18 2PX -0.00183 -0.01455 -0.00871 0.08032 -0.00914 19 2PY 0.02003 -0.00792 0.03658 -0.01297 -0.01460 20 2PZ 0.01220 0.01213 0.06061 0.06712 0.04512 21 3S -0.21572 -0.06035 -1.37928 0.18976 -0.09576 22 3PX 0.28461 0.04446 0.09868 -0.26883 -0.00407 23 3PY -0.06015 0.01264 -0.60024 0.07138 -0.07165 24 3PZ 0.02784 -0.10317 -0.32008 -0.26366 -0.25240 25 4XX -0.09832 -0.08739 0.12135 -0.03252 0.07111 26 4YY 0.08126 0.05704 -0.10276 0.15668 0.09445 27 4ZZ -0.02965 0.06257 0.13016 -0.01862 -0.10106 28 4XY 0.09387 -0.01621 0.12347 -0.13005 0.09003 29 4XZ 0.31436 0.01444 -0.14924 0.02527 -0.14053 30 4YZ -0.01991 -0.09832 -0.31274 -0.13776 -0.23417 31 3 C 1S 0.00000 -0.00002 -0.05322 0.00008 -0.01722 32 2S -0.00001 0.00003 0.07610 -0.00015 -0.04379 33 2PX 0.00002 -0.00008 -0.22268 0.00033 -0.01488 34 2PY 0.13362 -0.03551 -0.00007 -0.07324 0.00003 35 2PZ 0.00001 -0.00005 -0.11677 0.00020 0.03125 36 3S -0.00013 0.00043 1.48770 -0.00220 0.55265 37 3PX 0.00010 -0.00026 -0.93291 0.00119 -0.50102 38 3PY 0.32103 -0.08547 -0.00037 -0.30737 0.00007 39 3PZ -0.00005 -0.00003 0.22857 -0.00011 0.58436 40 4XX -0.00003 0.00003 0.13774 -0.00011 0.14528 41 4YY -0.00002 0.00001 0.14616 -0.00020 0.19684 42 4ZZ 0.00005 -0.00007 -0.31680 0.00038 -0.28651 43 4XY -0.16776 0.09790 -0.00007 -0.00606 -0.00002 44 4XZ -0.00001 0.00004 0.11886 -0.00018 0.03526 45 4YZ -0.09070 -0.14660 -0.00017 -0.15426 0.00004 46 4 C 1S 0.05562 0.01802 -0.01057 0.00687 0.00666 47 2S 0.93561 -0.03492 0.09385 0.03290 0.26638 48 2PX 0.05416 0.01590 0.06901 0.18207 0.01387 49 2PY 0.19121 0.11359 0.00424 -0.03715 -0.01627 50 2PZ 0.07877 0.03273 0.09556 0.14048 0.04528 51 3S -4.04789 -0.49450 0.11148 -0.21041 -0.44745 52 3PX -0.15172 0.16200 0.07519 0.28723 0.07873 53 3PY 1.97344 0.24327 -0.08978 0.18526 -0.11344 54 3PZ -1.15558 0.02444 0.12293 0.11396 -0.13934 55 4XX 0.21584 0.18933 0.01655 0.06498 -0.04951 56 4YY -0.23858 -0.24719 -0.12213 -0.11903 -0.07662 57 4ZZ -0.13527 0.04915 0.04882 -0.02131 0.06186 58 4XY -0.13739 0.07251 -0.01644 -0.05280 0.11889 59 4XZ 0.05290 -0.08763 0.15749 -0.00597 -0.00405 60 4YZ 0.21338 -0.19081 0.04571 -0.30724 -0.01512 61 5 H 1S 0.00000 -0.00003 -0.10762 0.00014 -0.05780 62 2S 0.00008 -0.00008 -0.48216 0.00055 -0.52740 63 3PX -0.00005 0.00010 0.30690 -0.00038 0.11922 64 3PY -0.14748 0.19201 0.00031 0.28053 -0.00007 65 3PZ -0.00004 0.00004 0.20446 -0.00023 0.19384 66 6 H 1S 0.00000 0.00000 0.01158 0.00000 0.03269 67 2S -0.00004 0.00007 0.29451 -0.00029 0.27266 68 3PX 0.00002 -0.00002 -0.12208 0.00011 -0.12004 69 3PY -0.04407 -0.05334 0.00017 0.10374 0.00000 70 3PZ 0.00004 0.00001 -0.16752 0.00014 -0.34768 71 7 O 1S 0.01081 -0.00252 0.03007 -0.01220 0.01196 72 2S 0.05058 -0.02446 0.42375 0.15915 0.00363 73 2PX 0.00183 0.01456 -0.00894 -0.08032 -0.00911 74 2PY 0.02004 -0.00796 -0.03661 -0.01284 0.01459 75 2PZ -0.01222 -0.01210 0.06042 -0.06727 0.04515 76 3S 0.21588 0.05945 -1.37982 -0.18546 -0.09556 77 3PX -0.28461 -0.04442 0.09941 0.26861 -0.00428 78 3PY -0.06025 0.01306 0.60042 0.06948 0.07166 79 3PZ -0.02775 0.10302 -0.31935 0.26444 -0.25252 80 4XX 0.09828 0.08750 0.12141 0.03222 0.07111 81 4YY -0.08126 -0.05716 -0.10321 -0.15632 0.09446 82 4ZZ 0.02965 -0.06247 0.13029 0.01811 -0.10104 83 4XY 0.09394 -0.01628 -0.12379 -0.12979 -0.08994 84 4XZ -0.31430 -0.01449 -0.14938 -0.02484 -0.14058 85 4YZ -0.02000 -0.09818 0.31241 -0.13855 0.23424 86 8 H 1S 0.07017 0.00959 0.03633 -0.07090 0.05630 87 2S -0.55809 -0.00537 0.07014 0.27110 0.04537 88 3PX 0.10247 -0.07758 0.08062 -0.12780 -0.10414 89 3PY -0.02845 -0.11825 0.05779 -0.22266 0.06072 90 3PZ -0.28384 -0.02074 0.12086 0.21459 0.12698 91 9 H 1S -0.07021 -0.00957 0.03650 0.07079 0.05624 92 2S 0.55807 0.00544 0.06958 -0.27137 0.04557 93 3PX -0.10250 0.07765 0.08096 0.12750 -0.10420 94 3PY -0.02844 -0.11827 -0.05833 -0.22250 -0.06060 95 3PZ 0.28382 0.02079 0.12032 -0.21493 0.12710 96 10 C 1S -0.01801 -0.00468 -0.00373 -0.01960 -0.00271 97 2S 0.20331 -0.04700 0.18897 -0.23700 -0.00892 98 2PX -0.05233 0.01561 -0.00275 -0.07805 -0.02714 99 2PY 0.07174 0.15384 -0.02009 -0.10292 -0.00116 100 2PZ -0.13545 0.06640 -0.07741 -0.16957 -0.00798 101 3S 1.51729 -0.04300 -0.14836 2.13282 -0.04615 102 3PX -0.31385 0.24452 -0.05619 -0.65755 -0.07988 103 3PY 0.22181 1.65936 -0.00360 -0.87609 0.09717 104 3PZ -0.46169 0.99633 -0.00222 -1.90813 -0.05636 105 4XX -0.23508 -0.13686 0.01637 -0.17508 -0.01797 106 4YY 0.15010 0.23905 0.01425 -0.21297 -0.07762 107 4ZZ 0.01559 -0.08763 -0.09902 0.37307 0.11764 108 4XY 0.11689 0.06285 -0.04827 -0.00388 0.07890 109 4XZ 0.06099 -0.07454 0.05600 -0.00375 0.09050 110 4YZ 0.00955 -0.14268 0.05861 0.01385 0.01999 111 11 C 1S 0.01802 0.00468 -0.00368 0.01961 -0.00273 112 2S -0.20333 0.04714 0.18954 0.23645 -0.00909 113 2PX 0.05233 -0.01559 -0.00253 0.07804 -0.02717 114 2PY 0.07170 0.15386 0.01973 -0.10297 0.00109 115 2PZ 0.13549 -0.06644 -0.07691 0.16977 -0.00804 116 3S -1.51747 0.04293 -0.15424 -2.13236 -0.04502 117 3PX 0.31389 -0.24446 -0.05426 0.65760 -0.08010 118 3PY 0.22174 1.65946 0.00016 -0.87634 -0.09724 119 3PZ 0.46181 -0.99620 0.00355 1.90800 -0.05714 120 4XX 0.23514 0.13689 0.01678 0.17503 -0.01802 121 4YY -0.15010 -0.23902 0.01497 0.21291 -0.07746 122 4ZZ -0.01564 0.08751 -0.10009 -0.37274 0.11760 123 4XY 0.11687 0.06287 0.04824 -0.00403 -0.07896 124 4XZ -0.06099 0.07459 0.05597 0.00363 0.09060 125 4YZ 0.00957 -0.14275 -0.05849 0.01405 -0.01992 126 12 C 1S -0.03139 -0.01632 0.02776 -0.02845 -0.02034 127 2S -0.70726 0.05897 -0.00576 -0.42518 -0.09459 128 2PX 0.05718 -0.06545 0.03456 0.05775 -0.03469 129 2PY 0.08962 -0.05638 -0.04203 -0.05925 0.11016 130 2PZ 0.07263 -0.07702 0.00173 0.10758 -0.03469 131 3S 1.83144 -0.08806 -0.58319 2.56304 0.62416 132 3PX 0.32272 -0.95493 0.24265 0.60110 0.08276 133 3PY -1.32257 0.15837 0.19216 -1.14546 0.13041 134 3PZ 0.45701 -1.79462 0.29433 1.52186 -0.21545 135 4XX 0.07046 0.11225 -0.07711 -0.08247 0.17295 136 4YY 0.03555 -0.08047 0.17373 0.11313 -0.14328 137 4ZZ 0.08328 -0.15447 -0.04843 0.07415 -0.09816 138 4XY 0.00803 0.19845 -0.25090 -0.03799 -0.00561 139 4XZ -0.07246 0.08983 -0.16216 0.11319 0.00786 140 4YZ -0.10894 0.09565 0.15728 -0.17554 -0.04774 141 13 C 1S 0.01641 0.00260 -0.02798 -0.00475 0.01087 142 2S 0.21005 0.12961 -0.01473 0.02924 -0.01768 143 2PX -0.10867 0.03695 0.03062 -0.05726 -0.01457 144 2PY 0.06064 -0.08153 0.05518 0.00456 -0.00934 145 2PZ -0.01530 -0.13380 0.06748 -0.01090 -0.00259 146 3S -1.57193 -0.47456 0.66858 -0.30561 -0.37601 147 3PX 0.36163 -1.18961 0.22957 0.24143 -0.07926 148 3PY 0.92848 -1.34266 0.18716 0.74926 -0.31139 149 3PZ -0.36548 -0.31508 0.19448 -0.17742 -0.13790 150 4XX 0.05751 -0.13076 -0.04805 -0.01526 0.21784 151 4YY -0.08648 0.13582 -0.02924 0.03799 -0.11973 152 4ZZ 0.01634 -0.08780 0.04340 -0.03055 -0.04107 153 4XY 0.11871 -0.09671 0.07124 0.14989 0.00565 154 4XZ -0.00154 -0.17627 0.09777 0.00395 0.08702 155 4YZ 0.08126 0.10011 0.09638 -0.00365 -0.08823 156 14 C 1S -0.01641 -0.00262 -0.02796 0.00483 0.01087 157 2S -0.21006 -0.12961 -0.01470 -0.02921 -0.01768 158 2PX 0.10867 -0.03693 0.03081 0.05717 -0.01451 159 2PY 0.06064 -0.08157 -0.05511 0.00470 0.00929 160 2PZ 0.01527 0.13384 0.06741 0.01073 -0.00255 161 3S 1.57188 0.47505 0.66916 0.30376 -0.37616 162 3PX -0.36160 1.18967 0.22782 -0.24199 -0.07870 163 3PY 0.92848 -1.34293 -0.18412 0.74986 0.31045 164 3PZ 0.36550 0.31515 0.19478 0.17691 -0.13726 165 4XX -0.05747 0.13068 -0.04813 0.01548 0.21793 166 4YY 0.08646 -0.13582 -0.02920 -0.03797 -0.11986 167 4ZZ -0.01636 0.08784 0.04340 0.03042 -0.04101 168 4XY 0.11872 -0.09677 -0.07081 0.15007 -0.00573 169 4XZ 0.00150 0.17634 0.09764 -0.00416 0.08709 170 4YZ 0.08129 0.10001 -0.09645 -0.00339 0.08832 171 15 C 1S 0.03138 0.01634 0.02783 0.02837 -0.02031 172 2S 0.70730 -0.05895 -0.00450 0.42516 -0.09445 173 2PX -0.05717 0.06548 0.03434 -0.05785 -0.03466 174 2PY 0.08965 -0.05634 0.04191 -0.05939 -0.11012 175 2PZ -0.07262 0.07702 0.00140 -0.10761 -0.03464 176 3S -1.83120 0.08757 -0.59022 -2.56137 0.62377 177 3PX -0.32279 0.95510 0.24026 -0.60180 0.08314 178 3PY -1.32236 0.15802 -0.19550 -1.14486 -0.13019 179 3PZ -0.45700 1.79481 0.28894 -1.52276 -0.21471 180 4XX -0.07044 -0.11229 -0.07684 0.08271 0.17283 181 4YY -0.03557 0.08058 0.17341 -0.11360 -0.14330 182 4ZZ -0.08330 0.15444 -0.04875 -0.07406 -0.09802 183 4XY 0.00799 0.19865 0.25067 -0.03866 0.00567 184 4XZ 0.07253 -0.08989 -0.16234 -0.11280 0.00773 185 4YZ -0.10889 0.09553 -0.15779 -0.17512 0.04792 186 16 H 1S 0.06000 -0.02849 0.00689 -0.01716 -0.05877 187 2S 0.26232 -0.06398 -0.00398 0.26592 -0.17419 188 3PX -0.24126 -0.08422 0.18709 -0.16236 -0.07592 189 3PY 0.02108 -0.00300 -0.14717 -0.07542 0.14643 190 3PZ 0.03664 0.31190 -0.25246 -0.18323 0.07917 191 17 H 1S 0.00849 0.01476 0.01878 -0.00620 -0.01008 192 2S -0.11614 -0.00351 0.02917 -0.36763 0.11312 193 3PX -0.17263 -0.10329 -0.06970 -0.09406 0.02752 194 3PY -0.01471 -0.15532 -0.11386 0.23914 0.12156 195 3PZ 0.15106 0.18125 0.11351 0.08790 -0.12389 196 18 H 1S -0.00848 -0.01474 0.01879 0.00615 -0.01007 197 2S 0.11611 0.00352 0.03014 0.36759 0.11288 198 3PX 0.17262 0.10321 -0.06945 0.09426 0.02758 199 3PY -0.01471 -0.15523 0.11458 0.23880 -0.12169 200 3PZ -0.15105 -0.18117 0.11337 -0.08821 -0.12393 201 19 H 1S -0.05997 0.02850 0.00690 0.01712 -0.05866 202 2S -0.26229 0.06399 -0.00473 -0.26596 -0.17413 203 3PX 0.24120 0.08437 0.18753 0.16183 -0.07591 204 3PY 0.02105 -0.00284 0.14700 -0.07589 -0.14639 205 3PZ -0.03665 -0.31208 -0.25177 0.18389 0.07924 206 20 H 1S -0.13184 0.09299 -0.00259 -0.06635 0.00656 207 2S -0.19300 0.02088 -0.07999 0.04577 0.10862 208 3PX 0.07521 -0.18447 -0.15641 0.07595 0.22422 209 3PY -0.06941 0.16013 0.08311 -0.03075 -0.31435 210 3PZ -0.03616 -0.01994 -0.06928 -0.00967 0.19872 211 21 H 1S 0.02116 -0.13205 -0.04186 0.03210 0.03320 212 2S 0.08058 -0.01736 0.02090 0.12597 -0.00597 213 3PX 0.14699 -0.13893 0.00057 0.00060 0.07845 214 3PY -0.08571 0.31081 0.01870 -0.07652 -0.17379 215 3PZ 0.10467 -0.03064 -0.01237 0.05716 0.08608 216 22 H 1S 0.13183 -0.09299 -0.00233 0.06636 0.00655 217 2S 0.19302 -0.02095 -0.07998 -0.04552 0.10868 218 3PX -0.07517 0.18436 -0.15676 -0.07547 0.22435 219 3PY -0.06938 0.16001 -0.08333 -0.03043 0.31447 220 3PZ 0.03617 0.01988 -0.06929 0.00991 0.19891 221 23 H 1S -0.02116 0.13202 -0.04206 -0.03197 0.03318 222 2S -0.08059 0.01738 0.02053 -0.12604 -0.00610 223 3PX -0.14701 0.13896 0.00040 -0.00059 0.07858 224 3PY -0.08570 0.31076 -0.01913 -0.07641 0.17404 225 3PZ -0.10468 0.03065 -0.01256 -0.05711 0.08616 181 182 183 184 185 V V V V V Eigenvalues -- 2.59178 2.61363 2.62277 2.64053 2.69674 1 1 C 1S -0.01441 -0.00855 -0.03010 -0.00451 -0.01426 2 2S -0.30534 -0.15477 -0.33628 -0.10873 0.03196 3 2PX 0.02206 -0.01872 0.06717 0.12759 0.09646 4 2PY 0.05109 -0.04369 0.26760 -0.07344 0.04483 5 2PZ -0.00585 0.00374 -0.03803 0.05312 0.05310 6 3S 1.09697 0.22808 1.93074 0.09212 0.75041 7 3PX 0.16365 -0.00267 -0.34416 0.13341 0.39775 8 3PY 0.49411 0.12969 1.58986 0.29880 0.54218 9 3PZ 0.46373 0.16514 0.00955 0.29026 0.32388 10 4XX 0.00800 0.12452 -0.28189 0.11193 0.11710 11 4YY 0.01107 0.01893 0.49853 -0.02324 0.01047 12 4ZZ 0.02177 -0.12558 -0.08849 -0.07291 -0.19847 13 4XY -0.02514 0.11536 -0.10062 0.12065 0.05690 14 4XZ 0.01790 0.07122 0.25823 0.28006 0.11764 15 4YZ 0.14063 -0.03384 -0.09002 -0.07873 0.03638 16 2 O 1S 0.00219 0.00090 0.00485 0.03266 0.01203 17 2S -0.02583 0.14528 -0.13964 0.65181 0.20713 18 2PX 0.01517 0.03245 0.03944 0.01521 -0.00886 19 2PY -0.00102 0.04960 0.01072 0.08043 0.01513 20 2PZ -0.00827 -0.01380 0.05328 0.04690 -0.01180 21 3S -0.15208 -0.40681 0.26590 -2.03193 -0.66078 22 3PX 0.10481 -0.09600 -0.06937 -0.00024 0.12535 23 3PY -0.02143 -0.27270 -0.08683 -0.97779 -0.29598 24 3PZ 0.07469 0.09613 -0.20889 -0.26302 0.07733 25 4XX 0.02144 0.01811 -0.09117 0.11311 0.07927 26 4YY 0.00085 -0.14526 0.07221 -0.28028 -0.12225 27 4ZZ -0.00605 0.11583 0.06078 0.29001 0.06092 28 4XY 0.06810 -0.05503 0.07136 0.01244 0.03673 29 4XZ 0.06195 0.04498 0.04552 -0.11533 -0.10484 30 4YZ 0.04311 0.12533 -0.10125 -0.16241 0.02124 31 3 C 1S 0.00001 -0.00764 0.00000 -0.07466 0.00000 32 2S 0.00003 0.12098 -0.00008 0.07629 0.00001 33 2PX 0.00000 -0.10171 0.00006 -0.25150 0.00000 34 2PY 0.07251 0.00001 0.00145 0.00001 -0.12499 35 2PZ -0.00001 -0.10549 0.00005 -0.28642 0.00000 36 3S -0.00019 0.18059 -0.00004 2.13713 -0.00006 37 3PX 0.00019 0.16125 -0.00016 -1.00546 0.00003 38 3PY 0.11785 -0.00003 -0.07277 0.00002 -0.02773 39 3PZ -0.00021 -0.58090 0.00034 -0.35635 0.00000 40 4XX -0.00006 -0.13736 0.00010 -0.03359 0.00000 41 4YY -0.00006 -0.08214 0.00004 0.07633 -0.00001 42 4ZZ 0.00009 0.12283 -0.00008 -0.11907 0.00001 43 4XY -0.04679 0.00004 0.07954 -0.00002 0.20935 44 4XZ -0.00002 -0.05402 0.00003 0.17693 0.00000 45 4YZ -0.01818 -0.00014 -0.22491 0.00001 0.10486 46 4 C 1S 0.01440 -0.00852 0.03012 -0.00451 0.01426 47 2S 0.30518 -0.15440 0.33650 -0.10874 -0.03198 48 2PX -0.02207 -0.01877 -0.06718 0.12764 -0.09645 49 2PY 0.05111 0.04397 0.26754 0.07339 0.04484 50 2PZ 0.00583 0.00381 0.03804 0.05315 -0.05308 51 3S -1.09664 0.22607 -1.93117 0.09203 -0.75038 52 3PX -0.16369 -0.00231 0.34423 0.13321 -0.39774 53 3PY 0.49422 -0.12803 1.58991 -0.29876 0.54221 54 3PZ -0.46359 0.16516 -0.00959 0.29017 -0.32381 55 4XX -0.00795 0.12479 0.28176 0.11189 -0.11709 56 4YY -0.01104 0.01838 -0.49857 -0.02321 -0.01047 57 4ZZ -0.02181 -0.12546 0.08862 -0.07290 0.19847 58 4XY -0.02523 -0.11545 -0.10046 -0.12064 0.05692 59 4XZ -0.01790 0.07097 -0.25834 0.28010 -0.11764 60 4YZ 0.14064 0.03371 -0.09015 0.07867 0.03638 61 5 H 1S 0.00002 0.03663 -0.00003 -0.16057 0.00001 62 2S 0.00018 0.34785 -0.00021 -0.15367 0.00001 63 3PX -0.00004 0.06621 0.00000 0.25748 0.00000 64 3PY -0.07814 0.00011 0.17462 0.00000 -0.05755 65 3PZ -0.00007 -0.11828 0.00007 0.04714 -0.00001 66 6 H 1S -0.00001 -0.04630 0.00003 -0.02016 0.00000 67 2S -0.00010 -0.19908 0.00014 0.07867 -0.00001 68 3PX 0.00004 0.09605 -0.00006 0.05931 0.00000 69 3PY -0.03372 -0.00006 -0.09753 0.00000 -0.12312 70 3PZ 0.00012 0.34429 -0.00019 0.13572 0.00000 71 7 O 1S -0.00220 0.00090 -0.00485 0.03266 -0.01203 72 2S 0.02584 0.14545 0.13947 0.65182 -0.20715 73 2PX -0.01516 0.03240 -0.03947 0.01520 0.00886 74 2PY -0.00104 -0.04959 0.01077 -0.08043 0.01513 75 2PZ 0.00824 -0.01387 -0.05325 0.04689 0.01180 76 3S 0.15211 -0.40714 -0.26547 -2.03185 0.66083 77 3PX -0.10481 -0.09590 0.06944 -0.00018 -0.12535 78 3PY -0.02145 0.27263 -0.08709 0.97779 -0.29600 79 3PZ -0.07451 0.09639 0.20873 -0.26297 -0.07731 80 4XX -0.02149 0.01820 0.09123 0.11307 -0.07927 81 4YY -0.00093 -0.14534 -0.07209 -0.28031 0.12226 82 4ZZ 0.00612 0.11578 -0.06093 0.29007 -0.06093 83 4XY 0.06818 0.05508 0.07128 -0.01246 0.03673 84 4XZ -0.06186 0.04492 -0.04554 -0.11533 0.10483 85 4YZ 0.04295 -0.12546 -0.10110 0.16239 0.02123 86 8 H 1S 0.02765 0.02966 0.05448 0.04114 -0.06039 87 2S -0.22570 0.00668 -0.30477 0.20203 -0.24340 88 3PX 0.00103 0.22782 -0.21507 0.30704 -0.09850 89 3PY 0.07319 -0.03730 -0.10817 -0.04137 0.09620 90 3PZ -0.06104 -0.12648 -0.11613 -0.06413 0.01678 91 9 H 1S -0.02769 0.02961 -0.05450 0.04117 0.06039 92 2S 0.22567 0.00695 0.30484 0.20203 0.24343 93 3PX -0.00093 0.22806 0.21481 0.30701 0.09852 94 3PY 0.07323 0.03717 -0.10823 0.04134 0.09623 95 3PZ 0.06094 -0.12642 0.11628 -0.06418 -0.01679 96 10 C 1S 0.04227 -0.02688 0.03955 0.01436 0.00710 97 2S 0.25725 -0.04553 0.14829 0.25565 -0.01841 98 2PX 0.02039 -0.07610 0.01342 0.04760 0.03482 99 2PY -0.26879 -0.10463 -0.08921 0.09923 0.01650 100 2PZ 0.03385 -0.17805 0.09003 0.05390 0.03568 101 3S -1.99108 1.14758 -2.47724 -0.51132 -0.20832 102 3PX 0.11363 -0.19450 0.44427 -0.06788 -0.04567 103 3PY -1.62072 -0.19792 -1.01718 -0.10942 0.40170 104 3PZ 0.39634 -0.54716 0.99596 0.33617 0.43075 105 4XX 0.13261 -0.05620 0.22674 -0.01267 -0.16701 106 4YY -0.50457 -0.03325 -0.12522 -0.00731 -0.03414 107 4ZZ 0.26180 0.09120 -0.05405 -0.09599 0.16401 108 4XY -0.16357 0.06162 -0.14548 0.01839 0.27624 109 4XZ -0.19368 0.29648 -0.01939 -0.06687 -0.13234 110 4YZ 0.20645 0.17028 0.03062 -0.08994 -0.22012 111 11 C 1S -0.04227 -0.02692 -0.03952 0.01437 -0.00710 112 2S -0.25727 -0.04568 -0.14823 0.25569 0.01840 113 2PX -0.02040 -0.07611 -0.01333 0.04760 -0.03482 114 2PY -0.26876 0.10455 -0.08933 -0.09925 0.01650 115 2PZ -0.03390 -0.17814 -0.08982 0.05392 -0.03567 116 3S 1.99136 1.15004 2.47588 -0.51184 0.20832 117 3PX -0.11369 -0.19490 -0.44410 -0.06778 0.04570 118 3PY -1.62057 0.19681 -1.01730 0.10935 0.40173 119 3PZ -0.39656 -0.54807 -0.99540 0.33651 -0.43072 120 4XX -0.13264 -0.05648 -0.22671 -0.01262 0.16704 121 4YY 0.50460 -0.03311 0.12526 -0.00729 0.03414 122 4ZZ -0.26181 0.09128 0.05397 -0.09605 -0.16403 123 4XY -0.16351 -0.06176 -0.14542 -0.01839 0.27623 124 4XZ 0.19367 0.29646 0.01904 -0.06684 0.13236 125 4YZ 0.20649 -0.17028 0.03083 0.08995 -0.22010 126 12 C 1S -0.02080 0.02079 0.02878 -0.01989 0.01500 127 2S -0.10044 0.18005 0.62144 -0.15539 0.19503 128 2PX -0.01088 -0.05738 0.05177 -0.03763 0.00514 129 2PY 0.02538 0.06038 -0.00141 -0.07761 -0.02786 130 2PZ -0.08024 -0.12050 -0.13465 0.07564 -0.09802 131 3S 0.47140 -0.93138 -2.73867 0.88017 -0.96314 132 3PX 0.12246 -0.41565 0.34028 0.02890 -0.23263 133 3PY 0.32727 0.60935 1.30308 -0.28369 0.08415 134 3PZ 0.36156 -0.70265 0.36713 -0.14192 -0.05818 135 4XX 0.14317 0.19980 0.07813 0.05975 -0.00811 136 4YY 0.04606 0.01327 -0.13477 -0.07784 0.09273 137 4ZZ -0.16134 -0.30780 -0.08270 0.05954 -0.08091 138 4XY 0.02793 -0.15315 -0.13705 0.22842 -0.11573 139 4XZ 0.18781 0.01664 -0.09079 0.16468 -0.06519 140 4YZ 0.17253 0.25916 0.03754 -0.19867 0.18236 141 13 C 1S -0.01339 0.00508 -0.02621 0.01901 -0.01973 142 2S -0.14203 0.07723 -0.48574 0.02398 0.09724 143 2PX -0.07696 0.02282 0.03482 -0.02414 -0.01474 144 2PY -0.04101 -0.03234 -0.00194 -0.03959 -0.05978 145 2PZ 0.01470 0.02922 0.10842 -0.09884 0.03383 146 3S 0.99294 -0.37413 2.17158 -0.46852 0.15969 147 3PX 0.08925 -0.10054 1.42501 -0.20591 0.18022 148 3PY -0.59810 -0.30153 -0.07533 -0.06285 0.07651 149 3PZ -0.79443 -0.05365 0.17130 -0.01767 -0.01917 150 4XX -0.04569 0.13365 0.07839 -0.04154 -0.21877 151 4YY 0.08621 -0.09112 -0.05812 0.04606 0.29901 152 4ZZ -0.04258 -0.10097 0.05956 0.01735 -0.12644 153 4XY -0.03940 -0.04508 -0.28710 -0.03824 -0.16962 154 4XZ -0.02336 0.11872 0.08176 -0.11476 -0.02952 155 4YZ 0.13350 -0.12951 -0.05298 -0.05751 0.01965 156 14 C 1S 0.01339 0.00511 0.02621 0.01901 0.01973 157 2S 0.14205 0.07771 0.48565 0.02390 -0.09725 158 2PX 0.07697 0.02278 -0.03486 -0.02415 0.01474 159 2PY -0.04101 0.03236 -0.00195 0.03960 -0.05977 160 2PZ -0.01469 0.02909 -0.10848 -0.09881 -0.03384 161 3S -0.99274 -0.37625 -2.17141 -0.46815 -0.15972 162 3PX -0.08924 -0.10220 -1.42495 -0.20573 -0.18022 163 3PY -0.59830 0.30181 -0.07545 0.06309 0.07653 164 3PZ 0.79446 -0.05394 -0.17133 -0.01771 0.01916 165 4XX 0.04557 0.13354 -0.07852 -0.04153 0.21876 166 4YY -0.08616 -0.09102 0.05825 0.04606 -0.29898 167 4ZZ 0.04260 -0.10105 -0.05947 0.01736 0.12644 168 4XY -0.03940 0.04478 -0.28713 0.03832 -0.16965 169 4XZ 0.02332 0.11863 -0.08195 -0.11474 0.02951 170 4YZ 0.13345 0.12942 -0.05306 0.05754 0.01963 171 15 C 1S 0.02082 0.02076 -0.02882 -0.01988 -0.01500 172 2S 0.10055 0.17939 -0.62168 -0.15529 -0.19502 173 2PX 0.01090 -0.05745 -0.05172 -0.03762 -0.00514 174 2PY 0.02543 -0.06036 -0.00135 0.07760 -0.02786 175 2PZ 0.08024 -0.12037 0.13478 0.07563 0.09802 176 3S -0.47202 -0.92839 2.74005 0.87962 0.96315 177 3PX -0.12258 -0.41617 -0.33978 0.02881 0.23260 178 3PY 0.32728 -0.60795 1.30387 0.28342 0.08413 179 3PZ -0.36151 -0.70331 -0.36632 -0.14210 0.05818 180 4XX -0.14325 0.19975 -0.07830 0.05975 0.00811 181 4YY -0.04600 0.01345 0.13472 -0.07788 -0.09276 182 4ZZ 0.16138 -0.30780 0.08302 0.05955 0.08094 183 4XY 0.02797 0.15295 -0.13727 -0.22843 -0.11575 184 4XZ -0.18781 0.01678 0.09083 0.16463 0.06521 185 4YZ 0.17242 -0.25911 0.03789 0.19863 0.18235 186 16 H 1S -0.12101 -0.01324 0.08701 -0.01349 0.06158 187 2S -0.09611 -0.17176 -0.38169 0.00665 0.06607 188 3PX -0.10867 0.28461 0.07151 -0.24809 0.18655 189 3PY 0.05930 -0.01780 0.08154 0.01712 -0.04885 190 3PZ -0.31663 -0.04376 -0.01932 0.22385 -0.14261 191 17 H 1S -0.00809 -0.03846 0.05659 0.01271 0.00815 192 2S 0.35651 0.12206 0.33415 -0.04752 -0.01875 193 3PX -0.12401 -0.12481 0.06133 0.14323 -0.31547 194 3PY -0.04217 0.01399 -0.00317 -0.05063 -0.08172 195 3PZ -0.02134 -0.00708 -0.11783 -0.05732 0.27408 196 18 H 1S 0.00809 -0.03852 -0.05655 0.01271 -0.00815 197 2S -0.35656 0.12172 -0.33428 -0.04745 0.01875 198 3PX 0.12397 -0.12489 -0.06115 0.14326 0.31546 199 3PY -0.04210 -0.01398 -0.00319 0.05066 -0.08173 200 3PZ 0.02141 -0.00692 0.11780 -0.05734 -0.27410 201 19 H 1S 0.12105 -0.01337 -0.08702 -0.01350 -0.06158 202 2S 0.09620 -0.17137 0.38186 0.00659 -0.06607 203 3PX 0.10877 0.28452 -0.07189 -0.24803 -0.18655 204 3PY 0.05936 0.01788 0.08149 -0.01714 -0.04885 205 3PZ 0.31657 -0.04373 0.01946 0.22388 0.14262 206 20 H 1S -0.01417 0.03573 0.01688 0.00085 -0.01118 207 2S -0.14615 0.01951 -0.35115 0.00137 -0.00021 208 3PX -0.10113 0.16950 0.00457 0.05616 0.16332 209 3PY 0.07907 -0.17955 -0.22916 -0.02478 -0.22148 210 3PZ -0.25422 0.17942 0.02741 -0.03785 0.00435 211 21 H 1S 0.13631 0.03630 0.21210 -0.00033 -0.00115 212 2S 0.30467 0.05212 0.04475 0.07712 0.05825 213 3PX -0.08949 0.08498 0.15808 -0.01794 0.03191 214 3PY 0.26960 -0.01004 -0.08261 0.03668 -0.10552 215 3PZ -0.08941 0.09228 -0.05523 -0.04753 0.04346 216 22 H 1S 0.01417 0.03573 -0.01692 0.00085 0.01118 217 2S 0.14609 0.01988 0.35118 0.00129 0.00022 218 3PX 0.10101 0.16947 -0.00469 0.05616 -0.16333 219 3PY 0.07887 0.17925 -0.22928 0.02479 -0.22147 220 3PZ 0.25413 0.17936 -0.02759 -0.03786 -0.00435 221 23 H 1S -0.13633 0.03608 -0.21213 -0.00030 0.00116 222 2S -0.30467 0.05211 -0.04483 0.07714 -0.05826 223 3PX 0.08946 0.08477 -0.15819 -0.01791 -0.03192 224 3PY 0.26948 0.00988 -0.08258 -0.03668 -0.10551 225 3PZ 0.08939 0.09232 0.05513 -0.04755 -0.04346 186 187 188 189 190 V V V V V Eigenvalues -- 2.73211 2.73551 2.75778 2.76209 2.77372 1 1 C 1S -0.01589 0.01281 0.00156 -0.00344 -0.03160 2 2S -0.09435 -0.07290 0.23608 -0.09569 -0.35951 3 2PX -0.04159 -0.03785 -0.03296 -0.03004 0.08411 4 2PY 0.06216 0.05191 -0.00073 -0.11633 -0.14166 5 2PZ 0.00577 -0.04243 0.00979 -0.01937 0.00591 6 3S 0.44944 -0.21608 -0.28921 0.28498 1.00295 7 3PX -0.06649 -0.09369 0.05214 0.02236 0.29213 8 3PY 0.03375 0.07864 0.05131 -0.11042 -0.13169 9 3PZ 0.31669 -0.03680 -0.06809 -0.01022 0.41681 10 4XX 0.05870 -0.00956 -0.03136 0.00044 0.03446 11 4YY 0.03998 -0.02801 -0.07969 -0.17117 0.19872 12 4ZZ -0.13593 0.08235 0.05770 0.17962 -0.21374 13 4XY 0.20031 0.07399 -0.02329 -0.21087 -0.05452 14 4XZ -0.13961 -0.02310 0.00917 -0.01835 0.07180 15 4YZ 0.09037 0.00921 0.00841 -0.00266 -0.06583 16 2 O 1S -0.01785 -0.00348 -0.00487 0.01619 0.02262 17 2S -0.11552 -0.04956 -0.12212 0.13610 0.27505 18 2PX -0.02592 0.00641 0.00112 0.01882 0.00921 19 2PY -0.00773 0.01314 -0.00617 -0.01052 0.00425 20 2PZ -0.02097 -0.00076 -0.00582 0.00060 -0.02019 21 3S 0.33191 0.11678 0.34611 -0.50598 -0.90365 22 3PX 0.10880 -0.10976 0.01644 -0.06504 0.21128 23 3PY 0.21092 -0.04534 0.13019 -0.16464 -0.17482 24 3PZ 0.10017 -0.09535 0.04550 -0.02960 0.23317 25 4XX 0.00990 0.05535 -0.05160 -0.00752 -0.01945 26 4YY 0.02768 -0.08533 0.10606 -0.03397 -0.03124 27 4ZZ -0.09515 0.02690 -0.06929 0.08847 0.15934 28 4XY 0.06893 0.01163 0.10257 -0.15848 -0.15024 29 4XZ 0.12890 0.13462 0.03352 -0.09478 -0.25682 30 4YZ 0.15352 -0.00642 0.06561 -0.11257 -0.03624 31 3 C 1S 0.00000 0.00388 0.02571 0.00000 -0.03273 32 2S -0.00005 -0.15677 -0.16660 -0.00001 0.58597 33 2PX 0.00000 -0.00066 0.04169 0.00000 -0.08240 34 2PY 0.21508 -0.00013 0.00011 -0.21025 -0.00033 35 2PZ -0.00001 -0.03512 0.06056 0.00000 -0.05908 36 3S 0.00008 0.18885 -0.39871 -0.00003 0.02680 37 3PX -0.00008 -0.24308 -0.01925 0.00000 0.65856 38 3PY 0.24244 -0.00013 0.00009 -0.21831 -0.00026 39 3PZ -0.00001 -0.05832 0.00702 -0.00002 0.02666 40 4XX 0.00002 0.05378 0.00209 -0.00001 -0.10645 41 4YY -0.00002 -0.05136 0.00122 -0.00001 0.03246 42 4ZZ 0.00002 0.04959 0.03307 0.00002 -0.10023 43 4XY -0.25736 0.00013 -0.00014 0.14586 0.00049 44 4XZ 0.00000 -0.05233 -0.22728 -0.00003 0.39833 45 4YZ -0.10054 0.00008 -0.00004 0.26254 0.00010 46 4 C 1S 0.01590 0.01279 0.00155 0.00343 -0.03157 47 2S 0.09418 -0.07299 0.23589 0.09574 -0.35900 48 2PX 0.04160 -0.03791 -0.03289 0.03004 0.08396 49 2PY 0.06211 -0.05197 0.00075 -0.11630 0.14157 50 2PZ -0.00580 -0.04244 0.00980 0.01935 0.00587 51 3S -0.44947 -0.21550 -0.28814 -0.28496 1.00003 52 3PX 0.06642 -0.09373 0.05228 -0.02233 0.29166 53 3PY 0.03378 -0.07871 -0.05169 -0.11041 0.13259 54 3PZ -0.31669 -0.03642 -0.06779 0.01023 0.41584 55 4XX -0.05869 -0.00952 -0.03132 -0.00045 0.03429 56 4YY -0.04000 -0.02796 -0.07974 0.17118 0.19897 57 4ZZ 0.13600 0.08220 0.05776 -0.17961 -0.21389 58 4XY 0.20023 -0.07422 0.02343 -0.21087 0.05425 59 4XZ 0.13961 -0.02328 0.00925 0.01837 0.07161 60 4YZ 0.09037 -0.00932 -0.00838 -0.00263 0.06580 61 5 H 1S -0.00001 -0.02685 0.01784 0.00000 0.09229 62 2S 0.00000 0.00865 0.06963 0.00001 -0.09707 63 3PX 0.00003 0.15242 0.20978 0.00003 -0.55918 64 3PY -0.05747 0.00001 -0.00002 -0.07685 0.00007 65 3PZ -0.00002 -0.04276 -0.03114 0.00000 0.06835 66 6 H 1S 0.00000 -0.00922 0.01036 0.00000 -0.02019 67 2S 0.00003 0.11779 0.12139 0.00001 -0.43268 68 3PX 0.00000 -0.01717 -0.04224 0.00000 0.07829 69 3PY 0.06720 -0.00003 0.00005 0.04235 -0.00020 70 3PZ 0.00002 0.11646 0.18962 0.00003 -0.42986 71 7 O 1S 0.01785 -0.00350 -0.00485 -0.01618 0.02257 72 2S 0.11551 -0.04969 -0.12189 -0.13609 0.27431 73 2PX 0.02592 0.00638 0.00114 -0.01882 0.00919 74 2PY -0.00774 -0.01313 0.00616 -0.01052 -0.00422 75 2PZ 0.02096 -0.00078 -0.00581 -0.00060 -0.02022 76 3S -0.33192 0.11714 0.34534 0.50595 -0.90127 77 3PX -0.10884 -0.10961 0.01652 0.06507 0.21101 78 3PY 0.21097 0.04510 -0.12990 -0.16464 0.17388 79 3PZ -0.10019 -0.09523 0.04546 0.02961 0.23329 80 4XX -0.00986 0.05537 -0.05159 0.00749 -0.01959 81 4YY -0.02778 -0.08528 0.10602 0.03403 -0.03098 82 4ZZ 0.09523 0.02677 -0.06923 -0.08849 0.15918 83 4XY 0.06895 -0.01173 -0.10253 -0.15851 0.15017 84 4XZ -0.12879 0.13477 0.03339 0.09475 -0.25651 85 4YZ 0.15351 0.00625 -0.06547 -0.11258 0.03584 86 8 H 1S 0.01391 0.01687 0.00949 0.01814 -0.03084 87 2S -0.11743 0.03468 0.01100 0.15097 -0.02118 88 3PX -0.02464 0.05660 0.01095 0.15729 -0.05625 89 3PY 0.13222 0.04988 0.08134 -0.13519 -0.25085 90 3PZ 0.05459 0.04796 0.00557 -0.07072 -0.20936 91 9 H 1S -0.01390 0.01688 0.00949 -0.01814 -0.03081 92 2S 0.11745 0.03454 0.01093 -0.15100 -0.02095 93 3PX 0.02470 0.05660 0.01097 -0.15729 -0.05631 94 3PY 0.13223 -0.05001 -0.08128 -0.13523 0.25075 95 3PZ -0.05455 0.04801 0.00550 0.07068 -0.20915 96 10 C 1S 0.01791 0.03265 -0.01459 0.03645 -0.00258 97 2S 0.04882 0.13120 -0.02769 0.09818 0.01356 98 2PX -0.05066 0.02850 -0.03011 -0.06100 -0.04465 99 2PY -0.12747 0.23123 -0.11024 -0.10757 0.01218 100 2PZ -0.17282 0.15259 -0.05380 -0.07842 -0.06645 101 3S 0.17238 -1.21786 0.75211 -1.08956 0.45280 102 3PX -0.39041 0.18922 -0.02998 0.16453 0.02302 103 3PY -0.09417 0.29011 -0.19052 -0.54057 -0.13412 104 3PZ -0.63618 0.53290 -0.25432 0.27887 -0.14760 105 4XX 0.04898 0.27059 -0.08553 0.36091 0.01229 106 4YY -0.25902 -0.18685 0.07484 -0.31400 -0.02987 107 4ZZ 0.21147 -0.14498 0.03826 -0.08425 0.00157 108 4XY -0.20936 -0.03379 0.02198 -0.01720 -0.01220 109 4XZ -0.13202 -0.06601 0.03354 0.06250 0.05719 110 4YZ 0.01173 -0.17374 0.06163 -0.07713 0.01752 111 11 C 1S -0.01787 0.03267 -0.01458 -0.03645 -0.00257 112 2S -0.04866 0.13128 -0.02767 -0.09819 0.01361 113 2PX 0.05068 0.02842 -0.03013 0.06098 -0.04462 114 2PY -0.12778 -0.23111 0.11027 -0.10755 -0.01215 115 2PZ 0.17298 0.15236 -0.05382 0.07840 -0.06634 116 3S -0.17388 -1.21774 0.75200 1.08983 0.45140 117 3PX 0.39062 0.18877 -0.02989 -0.16456 0.02334 118 3PY -0.09461 -0.29016 0.19085 -0.54046 0.13422 119 3PZ 0.63682 0.53227 -0.25433 -0.27899 -0.14677 120 4XX -0.04866 0.27066 -0.08542 -0.36093 0.01248 121 4YY 0.25879 -0.18716 0.07477 0.31404 -0.02994 122 4ZZ -0.21164 -0.14473 0.03821 0.08423 0.00142 123 4XY -0.20931 0.03400 -0.02197 -0.01716 0.01206 124 4XZ 0.13194 -0.06614 0.03359 -0.06249 0.05725 125 4YZ 0.01198 0.17374 -0.06163 -0.07713 -0.01741 126 12 C 1S -0.05324 -0.05078 0.01127 0.00630 0.00845 127 2S -0.58328 -0.11126 -0.11358 -0.28442 0.21449 128 2PX -0.06649 0.06963 -0.04115 -0.06934 0.01213 129 2PY 0.02826 -0.02327 -0.07406 0.02479 -0.04367 130 2PZ -0.01943 0.13053 -0.03115 -0.09971 -0.00736 131 3S 2.25292 1.73052 -0.24189 0.04358 -0.56124 132 3PX -0.29383 0.01634 -0.24449 0.02348 -0.40693 133 3PY -0.96076 -0.27483 0.31531 -0.18408 0.27591 134 3PZ -0.33786 0.36798 -0.59049 -0.02586 -0.25119 135 4XX 0.11739 -0.27088 0.16591 -0.05346 -0.03032 136 4YY 0.03064 -0.08215 0.06126 0.09683 -0.01771 137 4ZZ -0.01225 0.31130 -0.16731 0.10191 -0.03770 138 4XY 0.03216 -0.19230 0.04372 0.18716 -0.01690 139 4XZ 0.34738 0.38452 -0.05862 -0.10835 0.09979 140 4YZ -0.14916 -0.14009 0.08737 -0.01621 0.09749 141 13 C 1S 0.05018 0.02035 0.01400 -0.01375 0.00888 142 2S 0.16474 0.01668 -0.00649 0.17610 -0.07741 143 2PX -0.08787 -0.03329 -0.02425 -0.01092 -0.02392 144 2PY -0.07781 -0.06272 0.05966 -0.02442 0.01898 145 2PZ -0.10522 -0.00224 -0.01503 -0.08240 0.00436 146 3S -2.07611 -0.58141 -0.59378 -0.19526 -0.26524 147 3PX -0.25402 -0.18415 0.11395 0.03340 0.09856 148 3PY -0.03943 -0.21649 -0.46403 0.18203 -0.28481 149 3PZ -0.17040 0.01549 0.06005 -0.32268 0.04442 150 4XX -0.14992 -0.13171 0.05173 -0.28952 -0.01381 151 4YY 0.13416 -0.09658 -0.05149 0.26025 -0.02838 152 4ZZ 0.07130 0.28510 0.10222 -0.00662 0.10367 153 4XY -0.18699 -0.08918 0.16209 -0.21766 0.02049 154 4XZ -0.32422 -0.01639 -0.36575 -0.02566 -0.12881 155 4YZ -0.07400 0.10801 0.04828 0.27840 0.02189 156 14 C 1S -0.05016 0.02041 0.01399 0.01376 0.00885 157 2S -0.16474 0.01689 -0.00645 -0.17610 -0.07736 158 2PX 0.08783 -0.03339 -0.02425 0.01091 -0.02385 159 2PY -0.07773 0.06283 -0.05968 -0.02444 -0.01896 160 2PZ 0.10521 -0.00237 -0.01504 0.08240 0.00436 161 3S 2.07552 -0.58393 -0.59360 0.19506 -0.26420 162 3PX 0.25378 -0.18448 0.11412 -0.03334 0.09855 163 3PY -0.03926 0.21658 0.46377 0.18218 0.28500 164 3PZ 0.17042 0.01529 0.05999 0.32272 0.04448 165 4XX 0.14974 -0.13189 0.05167 0.28951 -0.01400 166 4YY -0.13423 -0.09640 -0.05145 -0.26028 -0.02818 167 4ZZ -0.07099 0.28517 0.10223 0.00670 0.10357 168 4XY -0.18689 0.08941 -0.16207 -0.21777 -0.02039 169 4XZ 0.32425 -0.01678 -0.36570 0.02554 -0.12871 170 4YZ -0.07414 -0.10795 -0.04839 0.27836 -0.02198 171 15 C 1S 0.05318 -0.05085 0.01127 -0.00630 0.00849 172 2S 0.58320 -0.11194 -0.11371 0.28441 0.21493 173 2PX 0.06659 0.06955 -0.04114 0.06933 0.01209 174 2PY 0.02826 0.02322 0.07404 0.02480 0.04371 175 2PZ 0.01959 0.13050 -0.03115 0.09970 -0.00745 176 3S -2.25089 1.73306 -0.24180 -0.04371 -0.56316 177 3PX 0.29380 0.01594 -0.24426 -0.02359 -0.40718 178 3PY -0.96046 0.27592 -0.31512 -0.18420 -0.27669 179 3PZ 0.33828 0.36748 -0.59024 0.02564 -0.25145 180 4XX -0.11774 -0.27070 0.16587 0.05353 -0.03046 181 4YY -0.03075 -0.08215 0.06132 -0.09681 -0.01771 182 4ZZ 0.01263 0.31128 -0.16727 -0.10199 -0.03766 183 4XY 0.03243 0.19223 -0.04375 0.18715 0.01673 184 4XZ -0.34690 0.38497 -0.05874 0.10836 0.09957 185 4YZ -0.14898 0.14018 -0.08733 -0.01624 -0.09762 186 16 H 1S -0.05060 -0.05871 -0.05325 -0.02708 0.03217 187 2S 0.17559 -0.10961 -0.03700 0.14739 -0.04932 188 3PX 0.05768 0.17571 -0.00350 -0.12370 0.10207 189 3PY 0.04307 0.07324 -0.11079 -0.02674 -0.04764 190 3PZ 0.26502 -0.04727 0.06627 0.10491 -0.01543 191 17 H 1S -0.08614 0.05295 -0.04161 -0.00361 -0.03390 192 2S -0.26172 -0.01433 -0.04342 0.06873 0.02703 193 3PX 0.00131 -0.13700 0.04344 0.19467 -0.05689 194 3PY 0.16636 0.18793 -0.04187 0.05345 -0.01262 195 3PZ 0.06379 -0.15608 0.10042 0.01645 -0.03333 196 18 H 1S 0.08621 0.05285 -0.04160 0.00360 -0.03386 197 2S 0.26172 -0.01462 -0.04338 -0.06875 0.02720 198 3PX -0.00148 -0.13701 0.04354 -0.19466 -0.05687 199 3PY 0.16613 -0.18810 0.04185 0.05349 0.01270 200 3PZ -0.06399 -0.15600 0.10041 -0.01641 -0.03335 201 19 H 1S 0.05055 -0.05876 -0.05326 0.02706 0.03221 202 2S -0.17574 -0.10940 -0.03694 -0.14740 -0.04942 203 3PX -0.05747 0.17578 -0.00358 0.12372 0.10205 204 3PY 0.04297 -0.07330 0.11080 -0.02670 0.04768 205 3PZ -0.26508 -0.04695 0.06625 -0.10491 -0.01546 206 20 H 1S -0.07650 0.03335 0.01722 -0.01895 0.02767 207 2S -0.23125 -0.01074 0.17532 -0.06928 0.06523 208 3PX 0.03055 -0.02972 -0.04086 0.13968 -0.03144 209 3PY -0.07963 -0.06304 -0.33387 -0.30188 -0.12055 210 3PZ 0.25118 -0.20027 -0.30341 -0.01551 -0.17549 211 21 H 1S -0.08733 0.01360 0.03920 0.00453 -0.00039 212 2S -0.21165 0.19143 0.11654 0.27433 0.12003 213 3PX 0.21831 0.09439 -0.43028 -0.03220 -0.12753 214 3PY -0.01071 -0.26827 -0.21731 0.13775 -0.14135 215 3PZ -0.01805 0.17441 0.01525 0.12805 0.07022 216 22 H 1S 0.07653 0.03326 0.01722 0.01896 0.02771 217 2S 0.23120 -0.01101 0.17532 0.06934 0.06537 218 3PX -0.03058 -0.02967 -0.04078 -0.13972 -0.03137 219 3PY -0.07960 0.06315 0.33396 -0.30175 0.12070 220 3PZ -0.25137 -0.19997 -0.30344 0.01538 -0.17557 221 23 H 1S 0.08734 0.01349 0.03922 -0.00452 -0.00037 222 2S 0.21187 0.19118 0.11669 -0.27427 0.12016 223 3PX -0.21812 0.09467 -0.43029 0.03207 -0.12767 224 3PY -0.01041 0.26827 0.21729 0.13784 0.14134 225 3PZ 0.01826 0.17441 0.01531 -0.12803 0.07031 191 192 193 194 195 V V V V V Eigenvalues -- 2.77859 2.79957 2.84720 2.86186 2.89292 1 1 C 1S 0.02701 0.01883 -0.05196 -0.04948 0.00973 2 2S 0.40465 0.24303 0.09953 -0.60194 0.12431 3 2PX -0.09102 -0.10076 0.40652 0.16440 0.00160 4 2PY 0.09206 -0.04350 -0.20389 0.20788 -0.05662 5 2PZ -0.02604 -0.06477 0.19146 0.00792 0.00135 6 3S -2.24123 -1.11882 1.52142 3.25220 -0.74229 7 3PX -0.35749 -0.23086 0.47231 0.23649 -0.07506 8 3PY -0.71768 -0.12645 -0.53700 1.30550 -0.36423 9 3PZ -0.74205 -0.66557 0.40769 1.32472 -0.28636 10 4XX -0.12443 -0.22663 0.22591 0.11927 -0.01630 11 4YY 0.22394 0.06581 -0.07708 0.23880 -0.04651 12 4ZZ -0.16327 0.16220 -0.10439 -0.21812 0.05043 13 4XY 0.24215 -0.05665 -0.23954 0.26504 -0.11048 14 4XZ -0.14112 0.03165 0.41921 0.20330 -0.01522 15 4YZ 0.01490 -0.11091 -0.13928 -0.15922 0.06701 16 2 O 1S -0.03835 0.00785 0.02649 0.02201 -0.00051 17 2S -0.56615 -0.16760 0.34351 0.36316 -0.12587 18 2PX -0.01904 0.01473 -0.06673 -0.00631 0.00650 19 2PY -0.01495 -0.01288 -0.07540 0.02519 -0.00943 20 2PZ -0.01906 0.00931 -0.04661 0.02127 -0.01155 21 3S 1.88130 0.49736 -1.19335 -1.39821 0.36277 22 3PX -0.15536 -0.36275 1.13062 0.29380 -0.00292 23 3PY 0.72906 0.09024 0.13119 -0.54478 0.19081 24 3PZ 0.09466 -0.09629 0.72339 -0.01056 0.08147 25 4XX -0.07715 -0.21294 -0.42328 -0.08325 -0.00284 26 4YY 0.21920 0.03401 0.46918 -0.18085 0.11138 27 4ZZ -0.19276 0.27540 0.00146 0.29626 -0.06306 28 4XY 0.13795 -0.25216 0.43420 -0.05390 0.05995 29 4XZ 0.22296 0.06515 -0.46232 -0.02667 -0.02242 30 4YZ 0.28369 0.07528 0.29885 0.02013 0.04448 31 3 C 1S -0.00002 -0.00001 0.04973 0.00001 0.00000 32 2S 0.00038 0.00012 -0.17037 -0.00004 0.00002 33 2PX -0.00004 -0.00002 0.11033 0.00003 -0.00001 34 2PY 0.55191 -0.02679 0.00005 -0.26445 0.13972 35 2PZ -0.00001 -0.00001 0.13402 0.00002 0.00000 36 3S -0.00001 0.00000 -1.16120 -0.00025 0.00009 37 3PX 0.00044 0.00014 0.11765 0.00002 0.00001 38 3PY 0.44195 -0.17466 0.00002 -0.10115 0.08782 39 3PZ 0.00004 -0.00001 0.17771 0.00007 -0.00003 40 4XX -0.00007 -0.00002 -0.04946 0.00001 -0.00002 41 4YY 0.00004 -0.00004 -0.00435 -0.00005 0.00004 42 4ZZ -0.00008 0.00003 0.05883 0.00004 -0.00002 43 4XY -0.69722 -0.45772 -0.00004 0.08065 -0.11998 44 4XZ 0.00024 0.00008 -0.19636 -0.00002 -0.00002 45 4YZ -0.35130 0.62348 -0.00007 0.45058 -0.14535 46 4 C 1S -0.02705 -0.01884 -0.05198 0.04947 -0.00972 47 2S -0.40514 -0.24320 0.09931 0.60202 -0.12433 48 2PX 0.09110 0.10075 0.40655 -0.16428 -0.00164 49 2PY 0.09220 -0.04346 0.20382 0.20788 -0.05661 50 2PZ 0.02605 0.06474 0.19147 -0.00781 -0.00138 51 3S 2.24241 1.11918 1.52235 -3.25197 0.74225 52 3PX 0.35782 0.23092 0.47246 -0.23632 0.07502 53 3PY -0.71762 -0.12648 0.53665 1.30574 -0.36428 54 3PZ 0.74248 0.66572 0.40816 -1.32455 0.28631 55 4XX 0.12448 0.22664 0.22601 -0.11919 0.01625 56 4YY -0.22370 -0.06571 -0.07711 -0.23884 0.04654 57 4ZZ 0.16301 -0.16230 -0.10443 0.21808 -0.05043 58 4XY 0.24219 -0.05667 0.23943 0.26516 -0.11049 59 4XZ 0.14119 -0.03165 0.41925 -0.20320 0.01517 60 4YZ 0.01494 -0.11090 0.13926 -0.15920 0.06700 61 5 H 1S 0.00006 0.00002 0.06362 0.00001 0.00000 62 2S -0.00006 -0.00001 0.07409 0.00000 0.00000 63 3PX -0.00037 -0.00012 0.10486 0.00000 0.00001 64 3PY 0.02073 -0.42353 0.00004 -0.27430 0.05546 65 3PZ 0.00004 0.00000 -0.04273 -0.00002 0.00001 66 6 H 1S -0.00001 -0.00001 0.10729 0.00002 -0.00001 67 2S -0.00028 -0.00009 0.12264 0.00004 -0.00002 68 3PX 0.00005 0.00002 -0.07955 -0.00002 0.00001 69 3PY 0.21450 0.45821 0.00000 0.08021 0.01736 70 3PZ -0.00028 -0.00007 0.13787 0.00000 0.00002 71 7 O 1S 0.03838 -0.00784 0.02649 -0.02200 0.00051 72 2S 0.56645 0.16767 0.34365 -0.36312 0.12587 73 2PX 0.01905 -0.01473 -0.06674 0.00629 -0.00649 74 2PY -0.01496 -0.01289 0.07540 0.02522 -0.00944 75 2PZ 0.01903 -0.00931 -0.04660 -0.02128 0.01155 76 3S -1.88226 -0.49758 -1.19385 1.39806 -0.36278 77 3PX 0.15559 0.36277 1.13070 -0.29349 0.00281 78 3PY 0.72925 0.09029 -0.13108 -0.54488 0.19084 79 3PZ -0.09435 0.09634 0.72336 0.01074 -0.08151 80 4XX 0.07715 0.21295 -0.42329 0.08314 0.00287 81 4YY -0.21932 -0.03407 0.46914 0.18099 -0.11140 82 4ZZ 0.19299 -0.27532 0.00150 -0.29629 0.06307 83 4XY 0.13816 -0.25210 -0.43412 -0.05403 0.06002 84 4XZ -0.22322 -0.06522 -0.46236 0.02655 0.02244 85 4YZ 0.28372 0.07533 -0.29878 0.02005 0.04451 86 8 H 1S 0.02020 0.02103 -0.10492 -0.05362 0.05287 87 2S 0.17590 0.17462 -0.17686 -0.45643 0.09065 88 3PX -0.09212 0.07505 -0.04379 -0.36156 0.08489 89 3PY 0.11309 -0.20345 -0.05563 0.16727 -0.03139 90 3PZ 0.16715 -0.01228 -0.14798 0.09088 -0.00545 91 9 H 1S -0.02023 -0.02104 -0.10494 0.05360 -0.05287 92 2S -0.17591 -0.17463 -0.17700 0.45645 -0.09068 93 3PX 0.09204 -0.07509 -0.04387 0.36159 -0.08492 94 3PY 0.11341 -0.20337 0.05557 0.16733 -0.03139 95 3PZ -0.16736 0.01219 -0.14795 -0.09087 0.00543 96 10 C 1S 0.01025 -0.00302 0.01377 0.00065 -0.00045 97 2S -0.00265 0.09748 -0.00390 0.07027 0.26030 98 2PX 0.01965 0.06024 -0.01316 -0.03657 -0.00708 99 2PY -0.00120 -0.00426 0.05571 -0.02493 0.04660 100 2PZ 0.09287 0.07196 0.01574 -0.06255 -0.06958 101 3S -0.94439 -0.79776 -0.34559 0.46937 -1.08233 102 3PX 0.26617 0.05758 0.03518 -0.15147 0.03051 103 3PY -0.11616 0.09394 0.08899 -0.57374 -0.74997 104 3PZ 0.55868 0.55925 0.13384 -0.53537 0.17389 105 4XX 0.16491 -0.08659 0.06022 0.01945 -0.14679 106 4YY -0.03536 0.04402 0.01532 -0.04421 0.15825 107 4ZZ -0.13577 0.01010 -0.08196 0.00555 -0.03033 108 4XY 0.11742 0.01913 -0.01507 0.00437 0.04478 109 4XZ 0.07836 -0.07998 -0.00799 0.12872 -0.11591 110 4YZ -0.09974 -0.00012 -0.02886 0.11965 -0.12575 111 11 C 1S -0.01025 0.00302 0.01378 -0.00065 0.00045 112 2S 0.00266 -0.09748 -0.00388 -0.07029 -0.26032 113 2PX -0.01970 -0.06026 -0.01318 0.03656 0.00708 114 2PY -0.00123 -0.00426 -0.05571 -0.02493 0.04659 115 2PZ -0.09294 -0.07198 0.01570 0.06255 0.06960 116 3S 0.94485 0.79785 -0.34541 -0.46931 1.08239 117 3PX -0.26613 -0.05756 0.03512 0.15142 -0.03054 118 3PY -0.11597 0.09402 -0.08899 -0.57377 -0.74993 119 3PZ -0.55884 -0.55928 0.13371 0.53531 -0.17395 120 4XX -0.16488 0.08660 0.06025 -0.01946 0.14679 121 4YY 0.03532 -0.04404 0.01530 0.04422 -0.15821 122 4ZZ 0.13576 -0.01008 -0.08197 -0.00555 0.03029 123 4XY 0.11745 0.01912 0.01508 0.00438 0.04476 124 4XZ -0.07831 0.08000 -0.00796 -0.12872 0.11590 125 4YZ -0.09976 -0.00014 0.02884 0.11966 -0.12576 126 12 C 1S 0.03707 0.00731 0.00590 -0.02054 0.01179 127 2S 0.37006 0.43377 0.08748 -0.41438 0.05166 128 2PX -0.02407 0.00812 0.00043 0.07119 0.08726 129 2PY -0.03793 -0.01758 -0.02643 -0.00740 -0.00658 130 2PZ -0.06713 -0.04009 0.03362 0.06491 0.00628 131 3S -1.64687 -1.11722 -0.18252 1.17195 -0.46548 132 3PX -0.03670 -0.44469 0.07325 0.74908 0.05751 133 3PY 0.66519 0.57354 -0.02054 -0.41531 0.55749 134 3PZ -0.00102 -0.28070 0.36786 0.57050 0.21846 135 4XX -0.12537 -0.01231 -0.07880 -0.03621 -0.25995 136 4YY -0.02049 -0.07230 -0.01124 0.01401 0.00106 137 4ZZ 0.05713 -0.06821 0.07161 0.12396 0.16126 138 4XY 0.12245 -0.01799 -0.06582 -0.06750 -0.27519 139 4XZ -0.23025 0.11121 0.06562 -0.16245 0.02358 140 4YZ 0.08460 0.07767 -0.07130 -0.07934 -0.05389 141 13 C 1S -0.03566 0.00323 -0.01215 -0.01254 0.00341 142 2S 0.02232 -0.07406 -0.07085 -0.03223 -0.10554 143 2PX 0.06451 0.02539 -0.01437 -0.00852 0.07126 144 2PY 0.00347 -0.04861 0.01965 0.08721 0.08990 145 2PZ 0.00730 0.04433 0.00183 -0.04204 0.08786 146 3S 1.07240 0.31497 0.36262 0.22324 0.49909 147 3PX 0.06975 0.04383 0.17057 0.30305 0.31477 148 3PY -0.03055 -0.37825 0.07537 0.34647 -0.15815 149 3PZ 0.06628 -0.00524 0.01581 0.16067 0.08062 150 4XX -0.11523 -0.01640 -0.00026 0.04392 0.02290 151 4YY 0.12103 0.04979 -0.03083 -0.21694 -0.36165 152 4ZZ -0.07879 -0.03599 0.03616 0.17101 0.35568 153 4XY -0.03522 -0.07250 -0.01937 0.14536 -0.07249 154 4XZ 0.12435 -0.02108 0.06856 -0.02320 0.17970 155 4YZ 0.09290 -0.11152 -0.00748 0.24126 0.41767 156 14 C 1S 0.03567 -0.00323 -0.01215 0.01254 -0.00342 157 2S -0.02240 0.07404 -0.07082 0.03220 0.10556 158 2PX -0.06453 -0.02540 -0.01440 0.00852 -0.07125 159 2PY 0.00346 -0.04860 -0.01966 0.08718 0.08991 160 2PZ -0.00730 -0.04433 0.00180 0.04205 -0.08785 161 3S -1.07266 -0.31495 0.36233 -0.22317 -0.49912 162 3PX -0.06966 -0.04384 0.17052 -0.30296 -0.31479 163 3PY -0.03027 -0.37824 -0.07545 0.34653 -0.15812 164 3PZ -0.06624 0.00521 0.01576 -0.16065 -0.08064 165 4XX 0.11520 0.01638 -0.00026 -0.04388 -0.02290 166 4YY -0.12106 -0.04976 -0.03085 0.21689 0.36161 167 4ZZ 0.07891 0.03597 0.03618 -0.17099 -0.35564 168 4XY -0.03523 -0.07249 0.01933 0.14536 -0.07244 169 4XZ -0.12445 0.02108 0.06852 0.02322 -0.17966 170 4YZ 0.09287 -0.11151 0.00743 0.24129 0.41774 171 15 C 1S -0.03706 -0.00731 0.00589 0.02054 -0.01179 172 2S -0.36981 -0.43367 0.08728 0.41439 -0.05166 173 2PX 0.02409 -0.00812 0.00044 -0.07119 -0.08726 174 2PY -0.03789 -0.01758 0.02642 -0.00737 -0.00656 175 2PZ 0.06713 0.04008 0.03364 -0.06491 -0.00627 176 3S 1.64624 1.11697 -0.18196 -1.17202 0.46544 177 3PX 0.03628 0.44461 0.07335 -0.74908 -0.05751 178 3PY 0.66491 0.57345 0.02077 -0.41526 0.55752 179 3PZ 0.00082 0.28075 0.36785 -0.57054 -0.21844 180 4XX 0.12532 0.01228 -0.07877 0.03622 0.25992 181 4YY 0.02044 0.07227 -0.01123 -0.01401 -0.00102 182 4ZZ -0.05713 0.06822 0.07165 -0.12398 -0.16126 183 4XY 0.12243 -0.01798 0.06581 -0.06753 -0.27518 184 4XZ 0.23038 -0.11117 0.06562 0.16240 -0.02361 185 4YZ 0.08450 0.07764 0.07131 -0.07931 -0.05383 186 16 H 1S 0.04645 0.03717 0.04307 -0.03663 -0.02335 187 2S -0.08024 -0.16086 -0.00047 0.04214 -0.14625 188 3PX -0.06464 0.13682 -0.02145 -0.17078 0.20895 189 3PY -0.04715 0.03530 -0.00824 -0.02597 -0.08193 190 3PZ -0.05327 -0.02387 -0.00594 -0.02190 0.00526 191 17 H 1S 0.04463 -0.00646 0.03551 -0.00906 0.00695 192 2S 0.12815 0.14934 0.00368 -0.03764 0.10434 193 3PX 0.04393 -0.14709 -0.05538 0.06593 -0.17808 194 3PY -0.05657 -0.05015 -0.02684 0.00886 0.19261 195 3PZ -0.02533 -0.02015 -0.04309 -0.00797 -0.05087 196 18 H 1S -0.04467 0.00646 0.03550 0.00906 -0.00695 197 2S -0.12812 -0.14932 0.00364 0.03763 -0.10435 198 3PX -0.04400 0.14707 -0.05535 -0.06593 0.17809 199 3PY -0.05656 -0.05016 0.02684 0.00889 0.19261 200 3PZ 0.02528 0.02012 -0.04307 0.00798 0.05090 201 19 H 1S -0.04641 -0.03715 0.04306 0.03663 0.02335 202 2S 0.08019 0.16087 -0.00040 -0.04216 0.14628 203 3PX 0.06474 -0.13679 -0.02148 0.17076 -0.20894 204 3PY -0.04712 0.03530 0.00824 -0.02596 -0.08190 205 3PZ 0.05325 0.02385 -0.00592 0.02193 -0.00525 206 20 H 1S 0.03754 -0.01052 -0.00479 0.02241 -0.01214 207 2S 0.13596 -0.03893 0.00776 -0.04425 -0.08455 208 3PX 0.05153 -0.05422 -0.02086 0.07252 0.04000 209 3PY -0.11559 0.00185 0.04048 0.05008 -0.05781 210 3PZ -0.09803 0.01818 0.02614 0.12206 0.13461 211 21 H 1S 0.03924 0.01378 -0.07892 0.01849 0.00796 212 2S 0.14404 -0.08260 0.03516 0.05471 -0.05182 213 3PX -0.14846 0.00559 0.08727 0.09344 -0.05606 214 3PY 0.01809 -0.05709 -0.03443 0.18612 0.33086 215 3PZ 0.07994 -0.07967 -0.01069 0.04799 -0.21624 216 22 H 1S -0.03750 0.01053 -0.00480 -0.02242 0.01214 217 2S -0.13591 0.03892 0.00774 0.04428 0.08455 218 3PX -0.05157 0.05422 -0.02084 -0.07252 -0.04000 219 3PY -0.11549 0.00183 -0.04050 0.05012 -0.05779 220 3PZ 0.09785 -0.01818 0.02616 -0.12205 -0.13460 221 23 H 1S -0.03924 -0.01379 -0.07893 -0.01850 -0.00796 222 2S -0.14392 0.08262 0.03518 -0.05473 0.05181 223 3PX 0.14837 -0.00557 0.08731 -0.09346 0.05609 224 3PY 0.01822 -0.05710 0.03439 0.18614 0.33085 225 3PZ -0.07986 0.07968 -0.01067 -0.04800 0.21626 196 197 198 199 200 V V V V V Eigenvalues -- 2.92138 2.96397 2.97689 3.06258 3.09974 1 1 C 1S -0.00347 0.00442 -0.00875 0.02325 0.02907 2 2S -0.10419 -0.04547 0.37432 0.04901 -0.20735 3 2PX -0.01297 -0.04133 0.06504 0.11428 0.09590 4 2PY -0.02446 0.01988 -0.07173 -0.14180 -0.35590 5 2PZ -0.02752 -0.00089 0.06541 0.00927 0.07532 6 3S 0.17944 -0.07555 -0.55210 -0.76516 0.12886 7 3PX -0.11368 -0.00190 0.20663 0.00974 -0.40134 8 3PY -0.24212 0.05739 -0.47579 -0.35842 0.30349 9 3PZ -0.07097 -0.01183 -0.34983 -0.35500 -0.28568 10 4XX -0.17261 0.01125 -0.02337 0.09388 0.38846 11 4YY 0.22029 0.00318 -0.00568 -0.18089 -0.68105 12 4ZZ -0.13755 0.00890 -0.10491 0.17263 0.42721 13 4XY -0.11508 0.02863 -0.21594 -0.11147 0.22807 14 4XZ -0.21330 -0.01906 0.09345 0.16986 0.25392 15 4YZ -0.03161 -0.00154 -0.00726 0.01899 -0.07694 16 2 O 1S 0.01314 -0.00176 -0.00356 0.01542 -0.00121 17 2S 0.24514 -0.12448 0.06161 -0.10339 -0.14151 18 2PX 0.01530 0.01291 -0.01025 0.01731 0.04389 19 2PY 0.00915 0.00337 0.00335 -0.00543 0.02374 20 2PZ 0.00187 -0.00171 -0.00542 -0.00775 0.04545 21 3S -0.83253 0.36917 -0.02587 0.19294 0.49621 22 3PX -0.35345 -0.05853 0.21745 0.12893 0.08390 23 3PY -0.20594 0.10171 0.10128 0.13351 -0.05332 24 3PZ -0.23384 0.03390 0.21707 0.18501 -0.00656 25 4XX -0.03157 0.03064 -0.09160 -0.05744 -0.06570 26 4YY 0.20812 -0.02762 0.14863 0.15654 -0.01715 27 4ZZ -0.08373 0.01684 -0.09867 0.05061 0.06150 28 4XY -0.45037 0.00640 0.10209 0.15997 0.36674 29 4XZ -0.14282 0.04709 -0.15197 -0.07090 0.06789 30 4YZ -0.30417 0.03877 0.05632 0.12911 0.22088 31 3 C 1S -0.06580 0.01105 0.00000 0.00000 0.00000 32 2S -0.01036 0.12083 0.00001 0.00002 -0.00001 33 2PX -0.05694 -0.03611 -0.00001 0.00000 0.00000 34 2PY 0.00002 0.00000 0.09301 0.18967 0.22386 35 2PZ -0.12958 0.04390 0.00000 0.00001 0.00000 36 3S 1.50091 -0.40920 0.00008 -0.00004 -0.00001 37 3PX -0.37420 0.32966 -0.00001 0.00004 0.00000 38 3PY 0.00004 0.00000 0.15015 0.15959 0.19802 39 3PZ -0.36251 0.01424 -0.00002 0.00000 0.00000 40 4XX -0.31252 -0.00583 -0.00001 0.00000 0.00001 41 4YY 0.53237 -0.07682 0.00003 0.00000 0.00001 42 4ZZ -0.21913 0.02016 -0.00002 -0.00001 -0.00001 43 4XY 0.00000 0.00000 -0.10587 -0.18856 -0.14640 44 4XZ -0.43936 0.07340 -0.00001 0.00000 0.00001 45 4YZ 0.00004 0.00000 -0.16577 -0.11768 -0.17164 46 4 C 1S -0.00347 0.00442 0.00875 -0.02325 -0.02907 47 2S -0.10418 -0.04548 -0.37434 -0.04899 0.20738 48 2PX -0.01299 -0.04133 -0.06506 -0.11431 -0.09590 49 2PY 0.02447 -0.01987 -0.07170 -0.14176 -0.35591 50 2PZ -0.02752 -0.00089 -0.06543 -0.00930 -0.07535 51 3S 0.17931 -0.07554 0.55214 0.76512 -0.12887 52 3PX -0.11359 -0.00187 -0.20668 -0.00972 0.40135 53 3PY 0.24219 -0.05749 -0.47579 -0.35852 0.30348 54 3PZ -0.07098 -0.01183 0.34980 0.35500 0.28571 55 4XX -0.17259 0.01126 0.02333 -0.09389 -0.38843 56 4YY 0.22028 0.00317 0.00572 0.18089 0.68102 57 4ZZ -0.13756 0.00891 0.10491 -0.17262 -0.42723 58 4XY 0.11517 -0.02864 -0.21594 -0.11147 0.22809 59 4XZ -0.21333 -0.01904 -0.09350 -0.16985 -0.25389 60 4YZ 0.03160 0.00155 -0.00727 0.01901 -0.07683 61 5 H 1S -0.07567 0.06216 0.00000 0.00001 0.00001 62 2S -0.08452 0.04279 0.00000 0.00001 0.00001 63 3PX 0.38535 -0.12686 0.00001 -0.00001 -0.00001 64 3PY -0.00002 0.00000 0.08341 -0.00009 -0.02041 65 3PZ 0.10847 -0.00917 0.00001 0.00000 -0.00001 66 6 H 1S -0.11804 0.01461 -0.00001 0.00000 0.00000 67 2S -0.13044 -0.08107 -0.00001 -0.00001 0.00000 68 3PX 0.25961 -0.06760 0.00001 -0.00001 -0.00001 69 3PY -0.00001 0.00001 0.01641 0.03241 -0.03948 70 3PZ 0.34199 -0.06345 0.00001 -0.00001 0.00000 71 7 O 1S 0.01314 -0.00176 0.00356 -0.01542 0.00121 72 2S 0.24515 -0.12450 -0.06159 0.10337 0.14150 73 2PX 0.01530 0.01292 0.01025 -0.01730 -0.04389 74 2PY -0.00915 -0.00338 0.00334 -0.00544 0.02375 75 2PZ 0.00187 -0.00170 0.00543 0.00775 -0.04544 76 3S -0.83259 0.36919 0.02583 -0.19288 -0.49622 77 3PX -0.35349 -0.05856 -0.21750 -0.12895 -0.08390 78 3PY 0.20597 -0.10169 0.10133 0.13353 -0.05331 79 3PZ -0.23381 0.03389 -0.21710 -0.18500 0.00655 80 4XX -0.03151 0.03065 0.09161 0.05747 0.06573 81 4YY 0.20807 -0.02761 -0.14865 -0.15658 0.01710 82 4ZZ -0.08373 0.01684 0.09867 -0.05057 -0.06146 83 4XY 0.45041 -0.00642 0.10212 0.15995 0.36673 84 4XZ -0.14280 0.04709 0.15199 0.07092 -0.06785 85 4YZ 0.30422 -0.03878 0.05633 0.12908 0.22086 86 8 H 1S -0.01365 0.02739 0.01210 0.06023 0.04095 87 2S -0.15587 -0.00303 0.24062 0.08086 0.06098 88 3PX -0.17700 0.03929 0.14222 0.02661 -0.31576 89 3PY -0.21821 -0.00359 -0.01226 -0.13227 -0.37340 90 3PZ -0.09558 0.00853 0.05426 -0.05597 -0.18845 91 9 H 1S -0.01365 0.02738 -0.01211 -0.06024 -0.04095 92 2S -0.15588 -0.00307 -0.24064 -0.08083 -0.06098 93 3PX -0.17693 0.03928 -0.14225 -0.02662 0.31577 94 3PY 0.21820 0.00360 -0.01226 -0.13231 -0.37343 95 3PZ -0.09558 0.00852 -0.05427 0.05594 0.18843 96 10 C 1S -0.00089 -0.00886 -0.05923 0.08187 -0.03342 97 2S 0.04947 -0.32186 -0.18200 -0.00184 -0.16440 98 2PX 0.02325 0.07384 0.05947 0.01919 -0.00770 99 2PY 0.02449 -0.05134 -0.03367 -0.02096 0.05122 100 2PZ 0.03740 0.20519 0.12813 0.11882 -0.02198 101 3S -0.05202 0.90031 1.74546 -3.96721 2.04879 102 3PX 0.03350 0.02638 -0.05541 0.73164 -0.33617 103 3PY -0.07185 -0.29132 0.46944 -0.57818 0.65924 104 3PZ 0.06797 -0.18833 -0.30222 1.83930 -0.83400 105 4XX -0.01959 -0.04807 -0.22986 0.37214 -0.11245 106 4YY 0.01654 0.29550 0.12250 -0.24890 0.14755 107 4ZZ -0.06857 -0.32335 0.06749 0.02019 -0.03003 108 4XY -0.02591 -0.10692 0.06690 -0.02933 0.02474 109 4XZ -0.03756 -0.11833 0.27572 -0.16266 0.05213 110 4YZ -0.03314 -0.10887 0.32556 -0.27441 0.07132 111 11 C 1S -0.00089 -0.00885 0.05923 -0.08187 0.03342 112 2S 0.04952 -0.32184 0.18198 0.00181 0.16438 113 2PX 0.02325 0.07384 -0.05946 -0.01918 0.00770 114 2PY -0.02449 0.05131 -0.03366 -0.02095 0.05122 115 2PZ 0.03740 0.20521 -0.12812 -0.11881 0.02198 116 3S -0.05212 0.90013 -1.74542 3.96724 -2.04871 117 3PX 0.03352 0.02646 0.05543 -0.73163 0.33618 118 3PY 0.07187 0.29141 0.46943 -0.57798 0.65917 119 3PZ 0.06806 -0.18820 0.30225 -1.83936 0.83402 120 4XX -0.01962 -0.04805 0.22986 -0.37215 0.11245 121 4YY 0.01656 0.29549 -0.12254 0.24896 -0.14755 122 4ZZ -0.06858 -0.32337 -0.06748 -0.02023 0.03004 123 4XY 0.02591 0.10694 0.06691 -0.02930 0.02473 124 4XZ -0.03755 -0.11830 -0.27571 0.16263 -0.05212 125 4YZ 0.03314 0.10894 0.32558 -0.27439 0.07130 126 12 C 1S -0.00121 0.00362 -0.00811 0.07848 -0.02455 127 2S 0.08365 0.16971 0.49637 0.62316 -0.21558 128 2PX 0.03574 0.08415 0.06427 -0.01818 0.03660 129 2PY 0.00012 -0.11491 -0.14747 -0.21154 0.12117 130 2PZ 0.03306 0.17312 0.15654 -0.14594 0.06074 131 3S -0.06888 -0.52925 -0.59917 -4.35346 1.51524 132 3PX -0.11603 -0.26452 0.20630 0.01411 -0.19601 133 3PY -0.17318 0.07715 0.20940 1.86987 -0.88792 134 3PZ 0.06371 -0.47967 0.42938 -0.57301 0.16397 135 4XX -0.05975 -0.09969 -0.16476 0.14342 -0.04174 136 4YY 0.00508 0.00226 -0.11416 -0.08052 0.06368 137 4ZZ 0.02199 0.05439 0.12178 -0.30094 0.08215 138 4XY -0.06452 -0.33251 0.12803 -0.08039 0.07037 139 4XZ 0.02634 -0.09591 0.15107 -0.31819 0.10034 140 4YZ -0.07841 -0.52290 0.08566 0.17321 -0.01549 141 13 C 1S 0.00066 -0.02335 -0.01613 -0.05960 0.01781 142 2S -0.00481 0.24854 -0.30251 -0.33352 -0.05510 143 2PX 0.00706 0.08013 -0.04880 0.01447 -0.08218 144 2PY -0.00574 0.03038 -0.07193 0.06315 -0.04052 145 2PZ 0.01157 0.03377 -0.07534 0.08230 -0.01206 146 3S -0.02689 -0.26951 1.20554 2.96627 -0.80220 147 3PX -0.01609 -0.03587 0.45013 0.82627 -0.10907 148 3PY 0.02886 -0.17205 -0.22253 -0.86748 0.15480 149 3PZ -0.02581 -0.00209 0.56230 0.56826 -0.31439 150 4XX 0.01195 0.09314 -0.18088 0.15309 -0.03012 151 4YY -0.00322 -0.20246 0.17796 -0.09619 0.11592 152 4ZZ 0.00898 0.02657 0.11318 -0.05064 0.01971 153 4XY 0.00310 0.01698 0.00526 0.24469 -0.08393 154 4XZ 0.03219 0.18994 -0.26402 -0.15531 -0.02091 155 4YZ 0.01406 0.01279 0.08595 0.02773 0.02533 156 14 C 1S 0.00066 -0.02336 0.01613 0.05960 -0.01782 157 2S -0.00481 0.24851 0.30253 0.33353 0.05510 158 2PX 0.00707 0.08013 0.04880 -0.01448 0.08217 159 2PY 0.00574 -0.03040 -0.07194 0.06316 -0.04054 160 2PZ 0.01156 0.03377 0.07534 -0.08229 0.01206 161 3S -0.02686 -0.26924 -1.20555 -2.96634 0.80225 162 3PX -0.01611 -0.03576 -0.45015 -0.82634 0.10910 163 3PY -0.02881 0.17208 -0.22246 -0.86738 0.15477 164 3PZ -0.02575 -0.00199 -0.56231 -0.56833 0.31441 165 4XX 0.01192 0.09313 0.18088 -0.15305 0.03012 166 4YY -0.00323 -0.20248 -0.17797 0.09615 -0.11592 167 4ZZ 0.00902 0.02659 -0.11317 0.05064 -0.01971 168 4XY -0.00309 -0.01703 0.00522 0.24470 -0.08394 169 4XZ 0.03219 0.18992 0.26403 0.15533 0.02090 170 4YZ -0.01410 -0.01287 0.08592 0.02773 0.02532 171 15 C 1S -0.00121 0.00362 0.00811 -0.07848 0.02455 172 2S 0.08369 0.16977 -0.49634 -0.62315 0.21560 173 2PX 0.03574 0.08416 -0.06428 0.01818 -0.03659 174 2PY -0.00012 0.11492 -0.14745 -0.21154 0.12117 175 2PZ 0.03307 0.17313 -0.15654 0.14593 -0.06073 176 3S -0.06899 -0.52958 0.59907 4.35347 -1.51533 177 3PX -0.11604 -0.26448 -0.20634 -0.01402 0.19595 178 3PY 0.17308 -0.07724 0.20946 1.86985 -0.88796 179 3PZ 0.06370 -0.47962 -0.42936 0.57312 -0.16407 180 4XX -0.05978 -0.09969 0.16474 -0.14342 0.04173 181 4YY 0.00506 0.00214 0.11414 0.08049 -0.06369 182 4ZZ 0.02203 0.05448 -0.12174 0.30097 -0.08216 183 4XY 0.06453 0.33254 0.12805 -0.08039 0.07038 184 4XZ 0.02637 -0.09588 -0.15105 0.31821 -0.10036 185 4YZ 0.07839 0.52288 0.08573 0.17321 -0.01549 186 16 H 1S 0.04080 0.03262 0.06263 0.13060 -0.01898 187 2S 0.08309 0.07955 -0.04064 -0.14584 0.12923 188 3PX 0.05133 0.23635 -0.10476 0.00951 -0.00527 189 3PY -0.00019 -0.08185 -0.02294 -0.36010 0.16145 190 3PZ 0.03562 0.39630 -0.20438 0.04166 -0.02996 191 17 H 1S -0.01584 -0.07146 0.09622 0.04245 -0.03139 192 2S -0.03132 -0.14006 0.08813 0.29215 -0.22170 193 3PX 0.01621 0.03671 -0.00368 0.00945 0.02783 194 3PY -0.03264 -0.21801 -0.29115 0.01071 -0.00165 195 3PZ 0.02385 0.22241 -0.12143 0.13008 -0.01919 196 18 H 1S -0.01584 -0.07145 -0.09623 -0.04246 0.03139 197 2S -0.03128 -0.14002 -0.08813 -0.29217 0.22170 198 3PX 0.01619 0.03673 0.00368 -0.00944 -0.02784 199 3PY 0.03264 0.21799 -0.29115 0.01072 -0.00164 200 3PZ 0.02383 0.22241 0.12142 -0.13007 0.01919 201 19 H 1S 0.04079 0.03263 -0.06262 -0.13060 0.01899 202 2S 0.08306 0.07953 0.04067 0.14586 -0.12926 203 3PX 0.05136 0.23635 0.10478 -0.00952 0.00528 204 3PY 0.00019 0.08184 -0.02295 -0.36010 0.16143 205 3PZ 0.03561 0.39629 0.20439 -0.04166 0.02997 206 20 H 1S 0.00343 0.01847 0.07337 0.13448 -0.03006 207 2S -0.01296 0.03158 -0.00899 -0.04352 -0.04130 208 3PX -0.00490 0.03215 0.13664 0.08586 0.03667 209 3PY 0.01756 -0.10006 -0.00345 0.27449 -0.06838 210 3PZ 0.00232 0.06225 0.31045 0.12109 -0.01801 211 21 H 1S 0.00707 0.00818 0.03463 0.09255 -0.01378 212 2S -0.01134 -0.00154 -0.13536 0.03070 0.03615 213 3PX 0.02011 0.04759 0.23970 0.31454 -0.04241 214 3PY -0.00526 -0.10286 0.09237 0.07633 -0.01794 215 3PZ 0.01219 -0.05544 0.00522 0.03568 -0.03061 216 22 H 1S 0.00343 0.01849 -0.07337 -0.13447 0.03005 217 2S -0.01295 0.03158 0.00898 0.04353 0.04129 218 3PX -0.00489 0.03219 -0.13665 -0.08583 -0.03669 219 3PY -0.01755 0.10004 -0.00342 0.27450 -0.06837 220 3PZ 0.00236 0.06230 -0.31046 -0.12107 0.01801 221 23 H 1S 0.00707 0.00819 -0.03464 -0.09256 0.01377 222 2S -0.01138 -0.00155 0.13537 -0.03070 -0.03615 223 3PX 0.02010 0.04762 -0.23968 -0.31453 0.04241 224 3PY 0.00521 0.10283 0.09240 0.07636 -0.01794 225 3PZ 0.01217 -0.05544 -0.00522 -0.03567 0.03060 201 202 203 204 205 V V V V V Eigenvalues -- 3.11278 3.21657 3.25733 3.25765 3.28150 1 1 C 1S 0.10804 -0.00325 0.02085 -0.04242 0.01237 2 2S 0.31439 0.00832 0.25237 0.24109 -0.14469 3 2PX -0.34586 -0.02057 -0.07537 -0.11933 0.09346 4 2PY 0.13749 -0.03316 -0.04295 -0.28940 0.11278 5 2PZ -0.06209 -0.05615 -0.00519 -0.31659 0.15847 6 3S -4.50328 -0.01142 -1.36319 0.55209 -0.00536 7 3PX -1.46718 -0.11640 -0.39128 -0.08503 0.10371 8 3PY -0.75613 -0.00005 -0.32491 -0.20280 0.05327 9 3PZ -2.08312 -0.06081 -0.67904 -0.10086 0.13434 10 4XX -0.18071 -0.02950 -0.07249 -0.18717 0.14176 11 4YY -0.01354 0.02087 -0.10611 0.05592 -0.06455 12 4ZZ 0.18432 0.00621 0.05456 0.07352 -0.00053 13 4XY 0.34602 0.04508 0.08028 0.16182 -0.06973 14 4XZ -0.43306 -0.00952 -0.07172 0.16697 -0.00957 15 4YZ 0.08526 0.06347 0.06193 0.34355 -0.15664 16 2 O 1S 0.01208 0.00123 0.00171 -0.03164 -0.01953 17 2S -0.66701 -0.01390 -0.17069 0.13189 -0.00456 18 2PX 0.03919 -0.00039 -0.00413 -0.03244 0.03045 19 2PY 0.03248 0.01261 0.00734 0.02751 0.05047 20 2PZ 0.02693 0.00091 0.00229 -0.00447 0.02437 21 3S 2.20439 0.04067 0.63799 0.00330 0.21541 22 3PX -1.51067 -0.07639 -0.31420 0.07225 0.19798 23 3PY 0.19176 -0.01379 0.10216 -0.02937 0.13603 24 3PZ -0.86781 -0.04995 -0.16435 -0.00640 0.15520 25 4XX 0.55189 0.03413 0.10880 -0.07189 -0.09917 26 4YY -0.23497 -0.00900 -0.02108 -0.13440 0.06922 27 4ZZ 0.07607 0.01217 0.01905 -0.06698 -0.06267 28 4XY -0.34787 -0.02415 -0.03402 0.00522 0.17041 29 4XZ 0.33950 0.02170 0.06843 0.01460 0.07203 30 4YZ -0.25405 -0.02100 -0.02248 -0.02741 0.16497 31 3 C 1S 0.00000 -0.01065 -0.00050 -0.04087 -0.08237 32 2S 0.00001 0.01987 0.00359 0.29459 0.62338 33 2PX -0.00001 0.00621 -0.00080 -0.06496 0.40769 34 2PY -0.14793 0.00000 0.02412 -0.00030 -0.00002 35 2PZ 0.00000 0.01960 0.00098 0.08121 0.44774 36 3S 0.00002 0.20412 0.00191 0.15404 0.29917 37 3PX 0.00000 -0.02758 -0.00079 -0.06419 0.41008 38 3PY -0.62967 0.00001 -0.09130 0.00114 -0.00002 39 3PZ -0.00004 -0.03441 0.00101 0.08437 0.28023 40 4XX -0.00001 -0.00049 -0.00182 -0.14899 0.12067 41 4YY -0.00001 -0.03706 -0.00219 -0.18080 -0.86424 42 4ZZ 0.00001 0.02214 0.00044 0.03672 0.40738 43 4XY 0.28188 0.00000 0.01234 -0.00016 0.00001 44 4XZ 0.00001 -0.02512 -0.00009 -0.00839 -0.57177 45 4YZ 0.13321 0.00000 -0.01417 0.00017 -0.00006 46 4 C 1S -0.10805 -0.00325 -0.02188 -0.04189 0.01237 47 2S -0.31440 0.00833 -0.24639 0.24722 -0.14469 48 2PX 0.34585 -0.02058 0.07242 -0.12113 0.09346 49 2PY 0.13750 0.03317 -0.03586 0.29042 -0.11281 50 2PZ 0.06205 -0.05616 -0.00257 -0.31664 0.15847 51 3S 4.50345 -0.01162 1.37626 0.51823 -0.00521 52 3PX 1.46719 -0.11648 0.38909 -0.09466 0.10375 53 3PY -0.75626 0.00014 -0.31993 0.21084 -0.05334 54 3PZ 2.08307 -0.06092 0.67634 -0.11762 0.13442 55 4XX 0.18071 -0.02951 0.06789 -0.18895 0.14178 56 4YY 0.01353 0.02086 0.10744 0.05330 -0.06453 57 4ZZ -0.18432 0.00624 -0.05274 0.07490 -0.00056 58 4XY 0.34598 -0.04509 0.07629 -0.16368 0.06969 59 4XZ 0.43309 -0.00954 0.07579 0.16510 -0.00955 60 4YZ 0.08524 -0.06348 0.05352 -0.34503 0.15666 61 5 H 1S 0.00000 -0.04099 -0.00152 -0.12515 -0.45854 62 2S 0.00000 -0.02487 -0.00130 -0.10729 -0.42171 63 3PX 0.00000 0.00121 -0.00023 -0.01886 -0.07120 64 3PY 0.03828 0.00000 0.01448 -0.00019 -0.00003 65 3PZ 0.00001 0.06071 0.00252 0.20793 0.90167 66 6 H 1S 0.00000 -0.03231 0.00042 0.03448 -0.41902 67 2S -0.00001 -0.03071 -0.00004 -0.00313 -0.40319 68 3PX 0.00000 0.04524 0.00003 0.00279 0.76068 69 3PY -0.09683 0.00000 -0.01441 0.00018 0.00000 70 3PZ 0.00000 0.00241 0.00013 0.01088 -0.14773 71 7 O 1S -0.01208 0.00123 -0.00248 -0.03158 -0.01953 72 2S 0.66704 -0.01393 0.17386 0.12764 -0.00454 73 2PX -0.03919 -0.00038 0.00334 -0.03253 0.03045 74 2PY 0.03248 -0.01261 0.00666 -0.02769 -0.05047 75 2PZ -0.02693 0.00091 -0.00239 -0.00441 0.02436 76 3S -2.20445 0.04076 -0.63775 0.01902 0.21534 77 3PX 1.51070 -0.07645 0.31585 0.06446 0.19800 78 3PY 0.19167 0.01378 0.10285 0.02684 -0.13603 79 3PZ 0.86780 -0.04998 0.16414 -0.01045 0.15520 80 4XX -0.55192 0.03416 -0.11051 -0.06917 -0.09918 81 4YY 0.23502 -0.00901 0.01780 -0.13486 0.06924 82 4ZZ -0.07608 0.01218 -0.02067 -0.06649 -0.06268 83 4XY -0.34782 0.02415 -0.03412 -0.00436 -0.17041 84 4XZ -0.33953 0.02172 -0.06806 0.01628 0.07201 85 4YZ -0.25400 0.02101 -0.02179 0.02797 -0.16496 86 8 H 1S 0.01731 -0.08800 0.04077 -0.44791 0.17992 87 2S 0.33062 -0.01376 0.12661 -0.43615 0.18012 88 3PX -0.13820 -0.03463 -0.00543 -0.21281 0.11291 89 3PY -0.02921 0.06986 -0.06514 0.50217 -0.19444 90 3PZ -0.17201 -0.07424 -0.04259 -0.53188 0.22459 91 9 H 1S -0.01734 -0.08799 -0.05170 -0.44674 0.17990 92 2S -0.33071 -0.01371 -0.13724 -0.43284 0.18009 93 3PX 0.13816 -0.03463 0.00021 -0.21289 0.11292 94 3PY -0.02926 -0.06984 -0.07741 -0.50036 0.19441 95 3PZ 0.17195 -0.07424 0.02957 -0.53277 0.22459 96 10 C 1S -0.01718 0.00474 -0.00100 -0.02569 -0.00589 97 2S -0.25444 -0.06959 -0.16519 0.24456 0.02774 98 2PX 0.06805 -0.01160 -0.03676 0.11737 0.02171 99 2PY 0.02273 0.00785 -0.33187 -0.11510 -0.05126 100 2PZ 0.16857 -0.01381 -0.13867 0.21044 0.06669 101 3S 0.03739 -0.01711 0.24575 0.29648 0.09984 102 3PX 0.20005 -0.03336 0.13451 0.08542 0.06153 103 3PY 0.06077 0.03063 0.82968 -0.15569 0.00146 104 3PZ 0.12650 -0.05580 0.41771 0.15179 0.03804 105 4XX -0.00335 0.03872 0.08760 -0.06481 -0.00395 106 4YY 0.11933 -0.00959 -0.57208 -0.05077 -0.00723 107 4ZZ -0.00130 0.04414 0.53832 0.06542 0.04503 108 4XY -0.01831 0.02387 0.25315 -0.12108 -0.04821 109 4XZ 0.00833 0.03289 0.24095 0.16040 0.06161 110 4YZ -0.08408 0.01488 0.30127 -0.21733 -0.08254 111 11 C 1S 0.01718 0.00474 0.00037 -0.02570 -0.00588 112 2S 0.25441 -0.06960 0.17108 0.24046 0.02773 113 2PX -0.06804 -0.01160 0.03957 0.11645 0.02171 114 2PY 0.02275 -0.00786 -0.32898 0.12314 0.05123 115 2PZ -0.16855 -0.01380 0.14370 0.20703 0.06669 116 3S -0.03732 -0.01709 -0.23847 0.30221 0.09984 117 3PX -0.20004 -0.03336 -0.13235 0.08873 0.06152 118 3PY 0.06081 -0.03060 0.83326 0.13544 -0.00145 119 3PZ -0.12652 -0.05582 -0.41384 0.16205 0.03800 120 4XX 0.00335 0.03871 -0.08912 -0.06263 -0.00395 121 4YY -0.11930 -0.00955 0.57061 -0.06475 -0.00721 122 4ZZ 0.00128 0.04411 -0.53653 0.07856 0.04502 123 4XY -0.01831 -0.02386 0.25607 0.11486 0.04821 124 4XZ -0.00834 0.03288 -0.23694 0.16625 0.06159 125 4YZ -0.08408 -0.01487 0.30657 0.20992 0.08254 126 12 C 1S 0.04249 -0.01851 0.01065 -0.01120 -0.00426 127 2S 0.55573 0.04387 0.40942 0.13753 0.10378 128 2PX -0.00931 -0.07591 0.11792 0.03457 0.01773 129 2PY -0.16308 -0.03167 -0.13809 0.14847 0.02847 130 2PZ 0.01861 -0.08510 0.27093 0.03247 0.00306 131 3S -2.05440 0.27502 -1.04648 0.04049 -0.07713 132 3PX -0.09814 -0.11575 -0.37721 -0.00261 0.01425 133 3PY 0.84637 -0.05604 0.05281 0.08537 0.12166 134 3PZ 0.22913 -0.07398 -0.44931 -0.05450 0.04122 135 4XX -0.09494 0.02613 -0.15036 -0.10802 -0.04576 136 4YY -0.15659 -0.04356 -0.02539 0.17838 0.02411 137 4ZZ 0.02096 -0.02299 0.09860 -0.09097 -0.03001 138 4XY 0.05498 0.06803 -0.22318 0.00950 0.00627 139 4XZ 0.02486 0.14811 -0.05091 -0.00138 -0.01510 140 4YZ 0.13997 0.09172 -0.42320 -0.02428 -0.00854 141 13 C 1S -0.03370 -0.07638 0.00480 -0.00037 -0.00395 142 2S -0.45386 0.62523 -0.02874 0.01980 -0.04610 143 2PX -0.05367 -0.28641 0.18473 0.05872 0.01741 144 2PY -0.03580 0.13721 0.00466 -0.01819 0.01398 145 2PZ 0.02990 -0.22764 0.02120 -0.00621 -0.00549 146 3S 2.12474 0.35067 -0.11471 -0.07298 0.12974 147 3PX 0.74894 -0.37542 0.09493 0.00402 0.07448 148 3PY -0.58338 0.14235 -0.20547 -0.02058 -0.01673 149 3PZ 0.35901 -0.23916 0.03271 0.09116 0.02567 150 4XX -0.03122 -0.08021 0.00988 -0.05669 -0.00115 151 4YY 0.10449 -0.31342 -0.08171 -0.00118 -0.00624 152 4ZZ 0.05515 0.09968 0.07399 0.01284 0.01982 153 4XY -0.01296 -0.27639 0.08034 0.03367 0.01222 154 4XZ -0.08796 -0.33275 0.25591 0.06186 0.01582 155 4YZ 0.03089 -0.20634 0.01173 0.01075 -0.00727 156 14 C 1S 0.03369 -0.07638 -0.00480 -0.00026 -0.00395 157 2S 0.45390 0.62519 0.02917 0.01901 -0.04607 158 2PX 0.05366 -0.28645 -0.18323 0.06321 0.01740 159 2PY -0.03581 -0.13718 0.00512 0.01808 -0.01399 160 2PZ -0.02991 -0.22764 -0.02133 -0.00568 -0.00550 161 3S -2.12475 0.35080 0.11288 -0.07548 0.12971 162 3PX -0.74899 -0.37539 -0.09480 0.00645 0.07445 163 3PY -0.58330 -0.14227 -0.20490 0.02572 0.01667 164 3PZ -0.35905 -0.23915 -0.03048 0.09193 0.02568 165 4XX 0.03121 -0.08017 -0.01125 -0.05645 -0.00115 166 4YY -0.10451 -0.31348 0.08167 -0.00312 -0.00626 167 4ZZ -0.05514 0.09971 -0.07365 0.01463 0.01983 168 4XY -0.01296 0.27640 0.07950 -0.03563 -0.01222 169 4XZ 0.08797 -0.33273 -0.25431 0.06809 0.01580 170 4YZ 0.03089 0.20633 0.01148 -0.01105 0.00727 171 15 C 1S -0.04248 -0.01850 -0.01092 -0.01093 -0.00427 172 2S -0.55573 0.04388 -0.40597 0.14752 0.10379 173 2PX 0.00929 -0.07591 -0.11706 0.03743 0.01773 174 2PY -0.16308 0.03168 -0.14164 -0.14503 -0.02851 175 2PZ -0.01861 -0.08511 -0.27007 0.03905 0.00304 176 3S 2.05430 0.27497 1.04711 0.01464 -0.07703 177 3PX 0.09814 -0.11574 0.37705 -0.01185 0.01428 178 3PY 0.84640 0.05601 0.05066 -0.08676 -0.12167 179 3PZ -0.22909 -0.07395 0.44784 -0.06546 0.04122 180 4XX 0.09492 0.02612 0.14767 -0.11165 -0.04577 181 4YY 0.15657 -0.04354 0.02981 0.17768 0.02414 182 4ZZ -0.02092 -0.02301 -0.10085 -0.08852 -0.03004 183 4XY 0.05500 -0.06806 -0.22337 -0.00405 -0.00628 184 4XZ -0.02484 0.14810 0.05081 -0.00262 -0.01510 185 4YZ 0.14002 -0.09175 -0.42248 0.03461 0.00853 186 16 H 1S 0.14918 -0.00491 0.09447 -0.16212 -0.04096 187 2S -0.07784 -0.02101 0.10247 -0.12390 -0.07897 188 3PX -0.04685 0.02282 0.14217 0.04190 0.01343 189 3PY -0.20699 0.01435 -0.04976 0.28249 0.07551 190 3PZ -0.08544 -0.01592 0.23876 -0.03748 -0.01768 191 17 H 1S 0.10498 0.01310 0.01518 -0.30443 -0.12614 192 2S 0.11745 0.06723 -0.00043 -0.29019 -0.05805 193 3PX -0.04228 -0.01804 0.05676 0.21573 0.06800 194 3PY -0.05033 0.00898 -0.39176 0.26268 0.09245 195 3PZ -0.15485 -0.04309 0.22770 0.39004 0.12734 196 18 H 1S -0.10499 0.01310 -0.02257 -0.30395 -0.12616 197 2S -0.11745 0.06724 -0.00662 -0.29008 -0.05807 198 3PX 0.04229 -0.01804 -0.05153 0.21703 0.06801 199 3PY -0.05034 -0.00899 -0.39800 -0.25308 -0.09249 200 3PZ 0.15485 -0.04311 -0.21820 0.39543 0.12735 201 19 H 1S -0.14918 -0.00491 -0.09838 -0.15974 -0.04099 202 2S 0.07785 -0.02103 -0.10544 -0.12135 -0.07901 203 3PX 0.04685 0.02282 -0.14112 0.04535 0.01342 204 3PY -0.20700 -0.01435 -0.05658 -0.28114 -0.07556 205 3PZ 0.08545 -0.01594 -0.23961 -0.03168 -0.01770 206 20 H 1S 0.06732 -0.31620 -0.12907 0.05149 0.00758 207 2S -0.04400 -0.35636 -0.14640 0.01309 0.01912 208 3PX 0.10251 -0.53301 -0.22716 0.07493 0.01544 209 3PY 0.04417 -0.19007 -0.04963 0.03139 0.00099 210 3PZ 0.12963 0.27560 0.05496 -0.05035 -0.01747 211 21 H 1S 0.12689 -0.30553 -0.01396 0.00447 -0.01665 212 2S -0.12962 -0.35492 -0.06641 0.10671 -0.01642 213 3PX 0.09026 0.09692 -0.04543 0.01469 -0.01476 214 3PY 0.04891 -0.20671 0.02709 0.00620 -0.01386 215 3PZ -0.04406 -0.59496 -0.03810 0.01928 -0.01578 216 22 H 1S -0.06732 -0.31618 0.13031 0.04832 0.00760 217 2S 0.04399 -0.35635 0.14670 0.00947 0.01914 218 3PX -0.10253 -0.53297 0.22895 0.06934 0.01546 219 3PY 0.04418 0.19009 -0.05041 -0.03017 -0.00099 220 3PZ -0.12961 0.27561 -0.05619 -0.04898 -0.01748 221 23 H 1S -0.12691 -0.30552 0.01408 0.00413 -0.01665 222 2S 0.12963 -0.35493 0.06901 0.10505 -0.01641 223 3PX -0.09022 0.09695 0.04578 0.01359 -0.01476 224 3PY 0.04893 0.20674 0.02691 -0.00686 0.01385 225 3PZ 0.04404 -0.59495 0.03859 0.01832 -0.01576 206 207 208 209 210 V V V V V Eigenvalues -- 3.29236 3.32460 3.34407 3.38647 3.39552 1 1 C 1S -0.03228 -0.02091 0.02351 -0.00318 0.01138 2 2S 0.42483 -0.15538 0.29576 0.08313 0.01919 3 2PX -0.13329 0.05012 -0.06689 0.00010 -0.02219 4 2PY -0.13296 -0.03812 -0.00159 0.00556 0.02522 5 2PZ -0.20352 0.01355 0.00546 0.00407 0.01417 6 3S 0.10288 1.09556 -1.46537 -0.06832 -0.23836 7 3PX -0.12392 0.18021 -0.07802 0.03647 0.07782 8 3PY -0.20148 0.31153 -0.51229 0.01942 0.07684 9 3PZ -0.29837 0.49340 -0.63656 0.04805 -0.02559 10 4XX -0.22087 0.07836 -0.09208 -0.05073 0.01733 11 4YY -0.03913 -0.05819 -0.01514 -0.02910 0.01586 12 4ZZ 0.00795 0.00889 0.00722 0.01790 -0.03042 13 4XY 0.13861 -0.02911 0.03079 -0.00296 -0.01737 14 4XZ 0.08127 0.06644 -0.04478 0.01076 -0.04683 15 4YZ 0.26328 -0.01847 -0.00157 -0.00557 -0.02891 16 2 O 1S -0.01053 -0.02482 0.01182 -0.00313 0.00894 17 2S -0.01941 0.14153 -0.13299 -0.00362 0.00585 18 2PX -0.00403 -0.00804 0.00426 -0.00135 0.00664 19 2PY 0.03648 -0.01150 0.00292 0.00280 -0.00162 20 2PZ -0.00022 0.00811 -0.00740 -0.00259 0.00177 21 3S 0.18644 -0.25899 0.37851 0.04757 -0.12877 22 3PX -0.11371 0.26713 -0.25169 -0.00208 -0.05242 23 3PY 0.05592 -0.06421 0.10822 0.01711 -0.07514 24 3PZ -0.05374 0.08891 -0.06534 0.04286 -0.09630 25 4XX 0.04654 -0.16942 0.11626 -0.04067 0.08081 26 4YY -0.02488 -0.05992 0.03416 0.00099 0.00021 27 4ZZ -0.02534 -0.07868 0.03175 0.01814 -0.01182 28 4XY -0.00208 0.06086 -0.04605 0.04153 -0.07395 29 4XZ 0.06466 -0.02112 0.02289 0.01190 -0.00686 30 4YZ -0.01849 0.03595 -0.02089 -0.02112 0.01288 31 3 C 1S -0.04854 0.00000 0.00000 -0.00088 0.00800 32 2S 0.18947 -0.00001 0.00000 0.04707 -0.14913 33 2PX 0.14040 0.00001 -0.00001 0.33439 -0.47528 34 2PY -0.00001 -0.00111 0.02100 0.00001 -0.00001 35 2PZ 0.11919 -0.00001 0.00001 -0.36651 0.48591 36 3S 0.56479 0.00005 -0.00003 -0.08344 0.20006 37 3PX -0.00422 -0.00002 0.00002 0.35385 -0.58578 38 3PY 0.00000 0.10776 -0.07331 0.00000 -0.00001 39 3PZ 0.10773 0.00001 -0.00001 -0.31742 0.45214 40 4XX 0.08447 0.00002 -0.00001 0.56061 -0.77870 41 4YY -0.31389 -0.00001 0.00001 -0.03670 0.12186 42 4ZZ 0.09311 -0.00001 0.00001 -0.55952 0.78948 43 4XY 0.00000 -0.00471 -0.00799 0.00000 0.00001 44 4XZ -0.19926 -0.00001 0.00000 -0.11370 0.18205 45 4YZ -0.00001 -0.00141 -0.00815 0.00003 -0.00003 46 4 C 1S -0.03228 0.02091 -0.02350 -0.00318 0.01138 47 2S 0.42482 0.15549 -0.29587 0.08307 0.01916 48 2PX -0.13327 -0.05015 0.06691 0.00012 -0.02219 49 2PY 0.13300 -0.03810 -0.00162 -0.00556 -0.02523 50 2PZ -0.20353 -0.01360 -0.00542 0.00407 0.01418 51 3S 0.10284 -1.09558 1.46541 -0.06806 -0.23835 52 3PX -0.12396 -0.18024 0.07802 0.03648 0.07780 53 3PY 0.20152 0.31162 -0.51238 -0.01952 -0.07684 54 3PZ -0.29844 -0.49346 0.63660 0.04816 -0.02558 55 4XX -0.22090 -0.07841 0.09214 -0.05071 0.01734 56 4YY -0.03914 0.05819 0.01514 -0.02910 0.01587 57 4ZZ 0.00799 -0.00889 -0.00723 0.01790 -0.03042 58 4XY -0.13856 -0.02913 0.03081 0.00297 0.01737 59 4XZ 0.08124 -0.06642 0.04475 0.01076 -0.04684 60 4YZ -0.26332 -0.01852 -0.00150 0.00557 0.02892 61 5 H 1S -0.17534 0.00000 0.00000 0.38755 -0.54556 62 2S -0.27530 -0.00002 0.00001 0.31455 -0.44163 63 3PX 0.00367 0.00000 -0.00001 0.09338 -0.12365 64 3PY -0.00002 -0.01263 0.01514 0.00002 -0.00003 65 3PZ 0.33609 0.00000 0.00000 -0.53601 0.71878 66 6 H 1S -0.19206 -0.00001 0.00001 -0.39332 0.56897 67 2S -0.13899 0.00000 -0.00001 -0.33893 0.52078 68 3PX 0.31307 0.00002 -0.00001 0.54102 -0.78897 69 3PY 0.00000 0.00903 -0.00538 0.00000 0.00000 70 3PZ -0.07257 -0.00001 0.00001 -0.20344 0.29019 71 7 O 1S -0.01053 0.02481 -0.01182 -0.00313 0.00894 72 2S -0.01942 -0.14154 0.13298 -0.00360 0.00585 73 2PX -0.00403 0.00804 -0.00426 -0.00135 0.00664 74 2PY -0.03648 -0.01151 0.00292 -0.00279 0.00162 75 2PZ -0.00022 -0.00811 0.00740 -0.00258 0.00177 76 3S 0.18650 0.25903 -0.37855 0.04751 -0.12877 77 3PX -0.11372 -0.26717 0.25171 -0.00203 -0.05242 78 3PY -0.05593 -0.06420 0.10821 -0.01709 0.07514 79 3PZ -0.05376 -0.08893 0.06536 0.04286 -0.09629 80 4XX 0.04653 0.16944 -0.11626 -0.04070 0.08081 81 4YY -0.02488 0.05990 -0.03413 0.00098 0.00021 82 4ZZ -0.02535 0.07868 -0.03174 0.01813 -0.01182 83 4XY 0.00207 0.06086 -0.04605 -0.04154 0.07395 84 4XZ 0.06466 0.02114 -0.02290 0.01189 -0.00685 85 4YZ 0.01850 0.03596 -0.02090 0.02112 -0.01288 86 8 H 1S -0.30008 -0.01407 -0.02195 0.00122 0.06240 87 2S -0.38275 -0.08570 0.24267 0.06391 0.08289 88 3PX -0.15825 -0.04192 0.02939 0.00844 0.00140 89 3PY 0.37032 -0.01494 -0.02293 0.00034 -0.05348 90 3PZ -0.33323 0.01558 -0.01662 0.00236 0.04589 91 9 H 1S -0.30006 0.01400 0.02203 0.00121 0.06240 92 2S -0.38272 0.08562 -0.24260 0.06387 0.08288 93 3PX -0.15828 0.04190 -0.02936 0.00843 0.00140 94 3PY -0.37027 -0.01502 -0.02284 -0.00035 0.05346 95 3PZ -0.33324 -0.01565 0.01671 0.00236 0.04588 96 10 C 1S 0.04105 -0.03854 0.00867 0.00876 -0.00082 97 2S -0.45615 0.28334 -0.12287 -0.15148 0.06872 98 2PX -0.15637 0.08765 -0.01942 -0.04871 -0.02729 99 2PY 0.14605 -0.25256 0.04059 -0.01324 0.03077 100 2PZ -0.24092 0.09267 -0.02547 -0.10223 -0.08804 101 3S -0.23458 1.11302 -0.61205 0.11010 -0.25050 102 3PX -0.06026 -0.12606 0.19148 -0.06843 -0.09706 103 3PY 0.10206 0.09826 0.10753 0.05828 0.11360 104 3PZ -0.21729 -0.22144 0.37229 -0.15952 -0.03113 105 4XX 0.12600 -0.14828 0.01158 0.05067 -0.00650 106 4YY 0.14205 -0.13819 -0.01773 0.06754 -0.02582 107 4ZZ -0.08241 0.15029 0.04463 -0.00668 -0.07708 108 4XY 0.15164 -0.14412 0.06104 0.04376 0.05391 109 4XZ -0.22836 0.19501 -0.05919 -0.03764 -0.04173 110 4YZ 0.27562 -0.14851 0.08382 0.10935 0.08349 111 11 C 1S 0.04104 0.03855 -0.00868 0.00876 -0.00082 112 2S -0.45611 -0.28343 0.12294 -0.15146 0.06874 113 2PX -0.15635 -0.08769 0.01945 -0.04870 -0.02728 114 2PY -0.14595 -0.25257 0.04060 0.01327 -0.03075 115 2PZ -0.24091 -0.09274 0.02552 -0.10222 -0.08804 116 3S -0.23444 -1.11306 0.61208 0.11029 -0.25041 117 3PX -0.06025 0.12604 -0.19144 -0.06847 -0.09709 118 3PY -0.10207 0.09821 0.10758 -0.05827 -0.11360 119 3PZ -0.21727 0.22141 -0.37225 -0.15960 -0.03119 120 4XX 0.12598 0.14830 -0.01160 0.05066 -0.00651 121 4YY 0.14205 0.13826 0.01768 0.06755 -0.02581 122 4ZZ -0.08240 -0.15033 -0.04460 -0.00669 -0.07709 123 4XY -0.15160 -0.14414 0.06107 -0.04374 -0.05390 124 4XZ -0.22833 -0.19507 0.05924 -0.03763 -0.04172 125 4YZ -0.27556 -0.14853 0.08388 -0.10933 -0.08348 126 12 C 1S 0.02361 -0.00042 -0.02675 -0.01564 -0.00693 127 2S -0.33064 -0.58460 0.73360 0.14054 -0.04372 128 2PX -0.04564 -0.09190 0.00770 0.01053 -0.00048 129 2PY -0.13190 -0.31867 0.12029 0.17115 0.05699 130 2PZ -0.00156 0.01525 -0.04089 -0.03614 -0.00973 131 3S 0.04073 1.31007 -0.90646 -0.03775 0.22482 132 3PX -0.08544 -0.17489 -0.13307 0.01146 0.09463 133 3PY -0.26109 -1.07156 0.80317 0.27119 0.06163 134 3PZ -0.09087 0.00083 -0.18875 -0.03496 0.05323 135 4XX 0.16102 0.27425 -0.25535 -0.11461 -0.00594 136 4YY -0.12543 -0.38304 0.11703 0.21952 0.08816 137 4ZZ 0.14179 0.30464 -0.25363 -0.19129 -0.06207 138 4XY -0.04742 -0.12108 0.02704 0.02903 0.00116 139 4XZ 0.00752 0.18542 0.05746 -0.06174 -0.01947 140 4YZ 0.00414 -0.04576 -0.05241 0.00019 0.01765 141 13 C 1S 0.02008 -0.00604 -0.06058 -0.00467 0.00371 142 2S 0.01053 0.34686 0.36501 0.02864 -0.02826 143 2PX -0.00479 -0.19030 -0.13763 0.25350 0.17055 144 2PY -0.03673 0.11349 0.30697 0.02285 0.01242 145 2PZ 0.01384 -0.09588 -0.17950 -0.30643 -0.24119 146 3S -0.37651 -1.08901 0.89662 0.06236 0.01975 147 3PX -0.07773 -0.60816 -0.23560 0.27403 0.20643 148 3PY -0.02044 0.44305 0.17324 -0.01653 0.00419 149 3PZ -0.06205 -0.42316 -0.07032 -0.27412 -0.24063 150 4XX 0.01025 0.05422 0.06133 -0.39496 -0.28456 151 4YY 0.05074 -0.24317 -0.57527 -0.00505 0.02017 152 4ZZ -0.02353 0.03782 0.29876 0.38333 0.31181 153 4XY 0.01190 -0.28670 -0.16317 0.22048 0.16117 154 4XZ 0.00792 -0.11714 -0.24736 0.15144 0.10461 155 4YZ 0.02061 -0.16957 -0.18875 -0.25529 -0.20135 156 14 C 1S 0.02008 0.00605 0.06057 -0.00466 0.00371 157 2S 0.01049 -0.34686 -0.36501 0.02862 -0.02827 158 2PX -0.00479 0.19032 0.13761 0.25351 0.17055 159 2PY 0.03675 0.11347 0.30694 -0.02282 -0.01240 160 2PZ 0.01386 0.09586 0.17956 -0.30643 -0.24119 161 3S -0.37659 1.08894 -0.89653 0.06214 0.01964 162 3PX -0.07771 0.60819 0.23559 0.27403 0.20643 163 3PY 0.02049 0.44298 0.17321 0.01650 -0.00421 164 3PZ -0.06210 0.42315 0.07037 -0.27417 -0.24064 165 4XX 0.01025 -0.05428 -0.06130 -0.39501 -0.28459 166 4YY 0.05078 0.24324 0.57530 -0.00499 0.02020 167 4ZZ -0.02356 -0.03782 -0.29884 0.38334 0.31182 168 4XY -0.01188 -0.28670 -0.16309 -0.22047 -0.16115 169 4XZ 0.00795 0.11712 0.24731 0.15149 0.10464 170 4YZ -0.02061 -0.16954 -0.18873 0.25525 0.20132 171 15 C 1S 0.02362 0.00042 0.02675 -0.01564 -0.00693 172 2S -0.33073 0.58453 -0.73355 0.14041 -0.04378 173 2PX -0.04564 0.09188 -0.00770 0.01052 -0.00048 174 2PY 0.13201 -0.31866 0.12031 -0.17112 -0.05698 175 2PZ -0.00152 -0.01529 0.04091 -0.03615 -0.00973 176 3S 0.04071 -1.31003 0.90637 -0.03753 0.22492 177 3PX -0.08550 0.17483 0.13311 0.01145 0.09463 178 3PY 0.26124 -1.07151 0.80313 -0.27100 -0.06155 179 3PZ -0.09085 -0.00094 0.18886 -0.03495 0.05325 180 4XX 0.16107 -0.27422 0.25533 -0.11456 -0.00592 181 4YY -0.12553 0.38304 -0.11705 0.21949 0.08816 182 4ZZ 0.14188 -0.30462 0.25363 -0.19124 -0.06205 183 4XY 0.04744 -0.12103 0.02703 -0.02900 -0.00116 184 4XZ 0.00755 -0.18545 -0.05745 -0.06174 -0.01948 185 4YZ -0.00415 -0.04567 -0.05246 -0.00013 -0.01763 186 16 H 1S 0.17354 0.37563 -0.21921 -0.20020 -0.08336 187 2S 0.23084 0.48236 -0.41054 -0.21364 -0.08111 188 3PX -0.03689 -0.03714 0.14664 0.06356 0.01426 189 3PY -0.31125 -0.58350 0.38777 0.29735 0.09474 190 3PZ 0.07469 0.14341 -0.00465 -0.03253 -0.02704 191 17 H 1S 0.36397 0.27857 -0.06615 0.10339 0.12192 192 2S 0.35444 0.18135 0.01856 0.09322 0.14593 193 3PX -0.27875 -0.21801 0.06315 -0.07325 -0.05564 194 3PY -0.34714 -0.23185 0.00667 -0.09537 -0.08481 195 3PZ -0.48520 -0.38347 0.14589 -0.08881 -0.13200 196 18 H 1S 0.36405 -0.27850 0.06609 0.10341 0.12193 197 2S 0.35450 -0.18129 -0.01862 0.09322 0.14592 198 3PX -0.27878 0.21795 -0.06311 -0.07326 -0.05565 199 3PY 0.34727 -0.23182 0.00662 0.09540 0.08483 200 3PZ -0.48525 0.38335 -0.14581 -0.08883 -0.13201 201 19 H 1S 0.17365 -0.37560 0.21923 -0.20015 -0.08334 202 2S 0.23098 -0.48232 0.41055 -0.21356 -0.08107 203 3PX -0.03688 0.03712 -0.14664 0.06353 0.01425 204 3PY 0.31143 -0.58343 0.38779 -0.29728 -0.09471 205 3PZ 0.07476 -0.14346 0.00469 -0.03255 -0.02705 206 20 H 1S 0.03860 0.14439 0.28621 0.33223 0.25258 207 2S 0.04607 0.24124 0.38527 0.30169 0.24315 208 3PX 0.05101 0.25664 0.41557 0.44245 0.33807 209 3PY 0.02113 0.04152 0.16567 0.19447 0.14997 210 3PZ 0.00030 -0.22703 -0.16463 -0.16320 -0.11546 211 21 H 1S 0.04821 0.07974 0.33347 -0.33643 -0.26201 212 2S 0.06911 0.21131 0.38747 -0.28519 -0.22313 213 3PX 0.01822 -0.15021 -0.03537 -0.03441 -0.01801 214 3PY 0.02694 0.02575 0.21166 -0.20794 -0.15906 215 3PZ 0.07592 0.21922 0.55891 -0.47239 -0.35565 216 22 H 1S 0.03857 -0.14437 -0.28627 0.33219 0.25256 217 2S 0.04604 -0.24121 -0.38533 0.30164 0.24313 218 3PX 0.05098 -0.25660 -0.41564 0.44238 0.33803 219 3PY -0.02111 0.04151 0.16572 -0.19446 -0.14997 220 3PZ 0.00029 0.22702 0.16466 -0.16319 -0.11546 221 23 H 1S 0.04819 -0.07975 -0.33344 -0.33645 -0.26202 222 2S 0.06909 -0.21132 -0.38745 -0.28521 -0.22314 223 3PX 0.01821 0.15021 0.03540 -0.03440 -0.01800 224 3PY -0.02693 0.02576 0.21167 0.20799 0.15909 225 3PZ 0.07586 -0.21924 -0.55885 -0.47241 -0.35565 211 212 213 214 215 V V V V V Eigenvalues -- 3.47324 3.52774 3.68844 3.76763 4.06931 1 1 C 1S 0.00291 0.00035 -0.11897 0.00623 0.01999 2 2S -0.05747 -0.10978 0.32334 0.04248 0.09106 3 2PX 0.02304 0.02761 -0.13781 0.00028 -0.05437 4 2PY 0.00197 -0.00523 -0.23688 0.01677 0.07819 5 2PZ 0.00664 0.02134 -0.34043 0.04492 0.02946 6 3S -0.03627 0.23903 1.68972 -0.50953 -1.25753 7 3PX -0.03316 -0.17050 -0.49715 -0.22788 -0.39199 8 3PY 0.06601 0.07958 0.46395 -0.23156 0.22590 9 3PZ 0.01379 -0.08889 -0.20563 -0.19098 -0.35791 10 4XX 0.04746 0.06615 -0.52585 0.01366 0.05721 11 4YY -0.00419 -0.02992 0.00063 -0.03925 0.00188 12 4ZZ 0.00231 0.01949 -0.09673 -0.00943 0.06925 13 4XY -0.00826 -0.02572 0.43103 -0.02328 -0.10240 14 4XZ -0.00041 0.00921 0.23480 -0.04484 -0.08303 15 4YZ -0.00857 -0.00593 0.76406 -0.08709 -0.08288 16 2 O 1S -0.00967 0.00162 -0.07283 -0.03438 -0.40207 17 2S 0.03483 -0.00526 0.04604 -0.04354 -0.47700 18 2PX -0.00417 0.00088 -0.03600 0.00236 0.07057 19 2PY -0.00103 0.00172 0.00933 -0.01321 -0.15589 20 2PZ 0.00910 0.00895 -0.01973 0.01148 0.01884 21 3S 0.00429 0.04105 0.56895 0.49886 5.08194 22 3PX 0.01891 0.01323 -0.19299 -0.06992 -0.27858 23 3PY -0.04591 -0.01149 -0.10295 0.08902 0.99618 24 3PZ -0.04649 -0.01222 -0.18519 -0.06006 -0.04972 25 4XX -0.03368 -0.00455 -0.08610 -0.10573 -1.27195 26 4YY -0.04525 0.01001 -0.39803 -0.09651 -1.23057 27 4ZZ -0.03321 0.00393 -0.16880 -0.12363 -1.37638 28 4XY 0.00585 0.01704 -0.00258 -0.01638 0.04009 29 4XZ -0.00191 -0.00918 0.14181 0.01375 0.07777 30 4YZ 0.00431 0.01418 -0.08757 -0.01354 0.07435 31 3 C 1S -0.00218 0.00000 0.00000 0.00000 -0.06263 32 2S -0.04733 -0.00001 0.00004 -0.00001 0.72798 33 2PX -0.04445 0.00000 0.00000 0.00000 0.07650 34 2PY 0.00000 0.00731 -0.11232 0.00004 0.00000 35 2PZ 0.04209 0.00000 -0.00001 0.00000 0.06561 36 3S 0.11969 0.00001 -0.00007 0.00001 -2.41022 37 3PX -0.16276 -0.00001 0.00002 -0.00001 0.64569 38 3PY 0.00000 0.00344 -0.04972 0.03545 -0.00004 39 3PZ 0.08581 0.00000 0.00002 0.00000 0.61862 40 4XX -0.07781 0.00000 -0.00001 0.00001 -0.46403 41 4YY 0.01864 0.00000 -0.00002 0.00001 -0.15349 42 4ZZ 0.09406 0.00000 -0.00001 0.00001 -0.45974 43 4XY 0.00000 -0.00369 0.15893 0.00649 0.00000 44 4XZ 0.02622 0.00000 0.00001 0.00000 0.06844 45 4YZ 0.00000 -0.01018 0.07092 -0.00286 0.00001 46 4 C 1S 0.00291 -0.00034 0.11897 -0.00623 0.01998 47 2S -0.05749 0.10977 -0.32330 -0.04246 0.09118 48 2PX 0.02304 -0.02761 0.13777 -0.00027 -0.05439 49 2PY -0.00196 -0.00522 -0.23687 0.01677 -0.07818 50 2PZ 0.00663 -0.02135 0.34042 -0.04492 0.02943 51 3S -0.03614 -0.23906 -1.68970 0.50954 -1.25764 52 3PX -0.03320 0.17051 0.49714 0.22787 -0.39216 53 3PY -0.06604 0.07956 0.46392 -0.23156 -0.22587 54 3PZ 0.01380 0.08890 0.20570 0.19095 -0.35802 55 4XX 0.04747 -0.06614 0.52587 -0.01367 0.05713 56 4YY -0.00422 0.02994 -0.00074 0.03925 0.00181 57 4ZZ 0.00232 -0.01948 0.09677 0.00941 0.06919 58 4XY 0.00825 -0.02572 0.43100 -0.02328 0.10238 59 4XZ -0.00040 -0.00922 -0.23472 0.04482 -0.08302 60 4YZ 0.00855 -0.00593 0.76405 -0.08708 0.08285 61 5 H 1S -0.07879 0.00000 0.00001 0.00000 0.29950 62 2S -0.08943 0.00000 0.00000 0.00000 0.01535 63 3PX -0.00294 0.00000 0.00000 0.00000 -0.04264 64 3PY 0.00000 -0.00148 -0.00653 0.00930 0.00001 65 3PZ 0.08685 0.00000 -0.00001 0.00000 -0.12929 66 6 H 1S 0.06813 0.00000 0.00001 0.00000 0.30280 67 2S 0.08850 0.00001 0.00000 0.00000 0.11859 68 3PX -0.07783 0.00000 0.00000 0.00000 -0.16780 69 3PY 0.00000 -0.00034 -0.03841 0.00189 0.00000 70 3PZ 0.03112 0.00000 0.00000 0.00000 -0.02019 71 7 O 1S -0.00967 -0.00162 0.07281 0.03439 -0.40211 72 2S 0.03484 0.00526 -0.04603 0.04354 -0.47705 73 2PX -0.00417 -0.00088 0.03599 -0.00236 0.07057 74 2PY 0.00103 0.00172 0.00933 -0.01320 0.15590 75 2PZ 0.00910 -0.00894 0.01973 -0.01148 0.01885 76 3S 0.00429 -0.04105 -0.56873 -0.49887 5.08239 77 3PX 0.01892 -0.01323 0.19302 0.06992 -0.27869 78 3PY 0.04592 -0.01149 -0.10300 0.08901 -0.99623 79 3PZ -0.04650 0.01220 0.18519 0.06006 -0.04984 80 4XX -0.03369 0.00454 0.08601 0.10573 -1.27204 81 4YY -0.04526 -0.01002 0.39795 0.09652 -1.23068 82 4ZZ -0.03321 -0.00394 0.16872 0.12363 -1.37651 83 4XY -0.00585 0.01704 -0.00258 -0.01638 -0.04008 84 4XZ -0.00190 0.00919 -0.14181 -0.01375 0.07780 85 4YZ -0.00432 0.01418 -0.08755 -0.01354 -0.07433 86 8 H 1S 0.01500 0.01183 0.70265 -0.05308 0.14765 87 2S 0.02074 0.06036 0.41539 0.06731 0.09133 88 3PX 0.03958 -0.02405 0.19087 -0.02724 0.01941 89 3PY -0.01039 -0.00622 -0.57567 0.04783 -0.02028 90 3PZ 0.00387 -0.02760 0.60144 -0.06409 0.10182 91 9 H 1S 0.01502 -0.01183 -0.70267 0.05309 0.14768 92 2S 0.02076 -0.06034 -0.41540 -0.06732 0.09136 93 3PX 0.03959 0.02404 -0.19096 0.02724 0.01941 94 3PY 0.01040 -0.00622 -0.57568 0.04783 0.02029 95 3PZ 0.00388 0.02760 -0.60146 0.06409 0.10184 96 10 C 1S 0.02846 -0.00526 -0.00420 -0.09167 0.04625 97 2S -0.07433 0.06021 0.12603 0.31391 -0.38764 98 2PX -0.09540 0.04195 0.00877 0.14115 0.00887 99 2PY 0.04002 0.00416 -0.00580 -0.23521 -0.03656 100 2PZ -0.21831 0.08640 0.01960 0.29128 -0.00233 101 3S -0.38187 0.00079 -0.27056 1.22672 -0.07396 102 3PX -0.07449 0.01652 0.02199 0.10355 0.04533 103 3PY 0.15326 -0.35287 -0.36772 0.07599 0.03102 104 3PZ -0.05914 -0.04604 0.04986 0.00099 0.00011 105 4XX 0.06861 -0.04698 -0.02224 -0.26059 0.19900 106 4YY 0.13076 0.04365 -0.04104 -0.50756 0.18813 107 4ZZ -0.12479 -0.02436 -0.05808 0.06602 0.20003 108 4XY 0.10954 -0.07918 -0.03630 -0.30614 0.01879 109 4XZ -0.20686 -0.00205 0.01753 0.34849 -0.03134 110 4YZ 0.22501 -0.17505 -0.04924 -0.68725 0.00409 111 11 C 1S 0.02846 0.00526 0.00420 0.09167 0.04625 112 2S -0.07433 -0.06021 -0.12601 -0.31390 -0.38767 113 2PX -0.09540 -0.04196 -0.00877 -0.14116 0.00887 114 2PY -0.04001 0.00416 -0.00581 -0.23518 0.03655 115 2PZ -0.21833 -0.08642 -0.01960 -0.29130 -0.00232 116 3S -0.38185 -0.00081 0.27056 -1.22669 -0.07395 117 3PX -0.07452 -0.01655 -0.02201 -0.10355 0.04535 118 3PY -0.15322 -0.35288 -0.36771 0.07601 -0.03092 119 3PZ -0.05921 0.04601 -0.04989 -0.00100 0.00006 120 4XX 0.06861 0.04697 0.02223 0.26056 0.19900 121 4YY 0.13081 -0.04361 0.04105 0.50767 0.18815 122 4ZZ -0.12484 0.02432 0.05806 -0.06613 0.20003 123 4XY -0.10952 -0.07919 -0.03630 -0.30609 -0.01879 124 4XZ -0.20688 0.00201 -0.01754 -0.34854 -0.03135 125 4YZ -0.22499 -0.17508 -0.04923 -0.68718 -0.00409 126 12 C 1S -0.06947 0.01277 -0.00295 -0.03400 0.00442 127 2S 0.35907 -0.17044 -0.05764 0.04616 -0.21920 128 2PX 0.05394 -0.01683 0.01879 0.01326 0.01417 129 2PY 0.38211 0.02175 0.02237 0.26051 -0.00414 130 2PZ -0.05299 -0.05073 -0.04781 -0.08955 -0.01589 131 3S 0.66788 0.09286 -0.00812 0.67928 0.40770 132 3PX 0.12033 0.01972 0.23199 0.06794 -0.12661 133 3PY 0.38655 -0.00864 0.17332 0.07700 -0.21422 134 3PZ -0.01982 0.33212 0.21536 -0.01562 -0.19956 135 4XX -0.41999 0.09646 0.00607 -0.25576 0.10399 136 4YY 0.52124 0.05174 0.03102 0.49442 0.00209 137 4ZZ -0.46469 -0.01458 -0.01519 -0.43194 0.07756 138 4XY 0.14638 -0.03656 -0.00407 0.10046 -0.00287 139 4XZ -0.08912 -0.02685 -0.06730 -0.16933 -0.00277 140 4YZ -0.13801 0.09618 0.01101 -0.13767 0.03975 141 13 C 1S -0.01654 0.00274 -0.00820 0.00814 -0.01708 142 2S 0.16020 -0.12868 -0.22467 -0.05098 0.23942 143 2PX -0.05715 0.26682 -0.01615 0.01107 -0.00487 144 2PY 0.01179 -0.00739 -0.00019 0.01361 -0.02565 145 2PZ 0.20206 -0.39985 0.01168 0.07580 -0.02436 146 3S -0.02754 0.26621 0.73210 -0.17163 -0.29620 147 3PX -0.12074 0.77045 0.40813 -0.02270 -0.18824 148 3PY -0.03088 -0.02288 -0.10796 -0.07060 -0.04803 149 3PZ 0.20082 -0.81529 -0.09520 0.10767 -0.09105 150 4XX 0.17075 -0.57855 0.04421 0.12956 -0.13491 151 4YY -0.04616 0.08294 0.03840 0.07454 -0.08437 152 4ZZ -0.28252 0.60668 0.05060 -0.09360 -0.09806 153 4XY -0.03176 0.28295 0.01443 0.13301 -0.01350 154 4XZ -0.09464 0.22008 -0.00329 -0.01118 -0.02533 155 4YZ 0.19609 -0.38880 0.00942 0.14085 -0.00763 156 14 C 1S -0.01654 -0.00274 0.00819 -0.00814 -0.01708 157 2S 0.16017 0.12868 0.22470 0.05097 0.23933 158 2PX -0.05713 -0.26681 0.01614 -0.01107 -0.00487 159 2PY -0.01179 -0.00740 -0.00019 0.01362 0.02565 160 2PZ 0.20202 0.39986 -0.01167 -0.07581 -0.02435 161 3S -0.02757 -0.26624 -0.73212 0.17163 -0.29596 162 3PX -0.12066 -0.77044 -0.40815 0.02270 -0.18809 163 3PY 0.03088 -0.02285 -0.10792 -0.07059 0.04806 164 3PZ 0.20073 0.81529 0.09520 -0.10768 -0.09100 165 4XX 0.17070 0.57859 -0.04421 -0.12955 -0.13488 166 4YY -0.04611 -0.08293 -0.03842 -0.07457 -0.08434 167 4ZZ -0.28249 -0.60672 -0.05062 0.09364 -0.09804 168 4XY 0.03171 0.28289 0.01444 0.13302 0.01351 169 4XZ -0.09463 -0.22010 0.00329 0.01120 -0.02533 170 4YZ -0.19603 -0.38876 0.00942 0.14085 0.00763 171 15 C 1S -0.06947 -0.01278 0.00295 0.03400 0.00442 172 2S 0.35901 0.17048 0.05766 -0.04619 -0.21918 173 2PX 0.05393 0.01685 -0.01878 -0.01325 0.01416 174 2PY -0.38211 0.02171 0.02236 0.26052 0.00415 175 2PZ -0.05303 0.05073 0.04781 0.08958 -0.01589 176 3S 0.66799 -0.09277 0.00815 -0.67933 0.40762 177 3PX 0.12032 -0.01972 -0.23201 -0.06794 -0.12648 178 3PY -0.38648 -0.00867 0.17333 0.07700 0.21416 179 3PZ -0.01982 -0.33214 -0.21536 0.01562 -0.19941 180 4XX -0.41997 -0.09651 -0.00609 0.25579 0.10399 181 4YY 0.52123 -0.05169 -0.03100 -0.49442 0.00209 182 4ZZ -0.46465 0.01454 0.01519 0.43194 0.07755 183 4XY -0.14633 -0.03657 -0.00409 0.10041 0.00287 184 4XZ -0.08913 0.02684 0.06732 0.16935 -0.00278 185 4YZ 0.13811 0.09619 0.01101 -0.13779 -0.03976 186 16 H 1S -0.53465 0.00796 -0.03981 -0.38444 0.02241 187 2S -0.46922 0.01934 -0.11101 -0.21594 0.10277 188 3PX 0.10199 0.02160 -0.02429 0.07049 0.03043 189 3PY 0.74046 -0.03349 0.03566 0.44690 -0.05310 190 3PZ -0.03444 -0.06708 -0.02055 0.02227 0.02948 191 17 H 1S 0.28054 0.11237 0.03470 0.54385 -0.00955 192 2S 0.21175 0.09801 0.07219 0.30520 0.03627 193 3PX -0.14755 -0.08456 -0.02304 -0.27751 -0.00243 194 3PY -0.24973 0.00475 0.01088 -0.32321 0.01724 195 3PZ -0.26062 -0.14362 -0.03799 -0.49722 -0.01635 196 18 H 1S 0.28053 -0.11234 -0.03470 -0.54386 -0.00955 197 2S 0.21174 -0.09799 -0.07219 -0.30520 0.03627 198 3PX -0.14753 0.08455 0.02304 0.27751 -0.00243 199 3PY 0.24974 0.00476 0.01088 -0.32327 -0.01724 200 3PZ -0.26059 0.14359 0.03798 0.49719 -0.01635 201 19 H 1S -0.53465 -0.00803 0.03979 0.38446 0.02240 202 2S -0.46920 -0.01941 0.11100 0.21595 0.10273 203 3PX 0.10196 -0.02158 0.02430 -0.07048 0.03041 204 3PY -0.74046 -0.03358 0.03564 0.44693 0.05309 205 3PZ -0.03453 0.06707 0.02055 -0.02221 0.02948 206 20 H 1S -0.16218 -0.51926 -0.00077 0.01790 0.02134 207 2S -0.15635 -0.56266 -0.13088 -0.00099 -0.03147 208 3PX -0.23500 -0.60002 -0.00614 0.02901 0.01993 209 3PY -0.10379 -0.20925 0.00717 0.03717 -0.00482 210 3PZ 0.03694 0.19957 0.00528 0.02584 -0.00062 211 21 H 1S 0.20644 0.55086 0.07797 -0.10867 0.04439 212 2S 0.16976 0.51206 0.11523 -0.11849 -0.07060 213 3PX -0.05368 0.03439 0.04130 0.05454 -0.00266 214 3PY 0.12241 0.22394 0.01575 -0.03681 -0.00473 215 3PZ 0.24601 0.61640 0.02296 -0.11890 -0.00552 216 22 H 1S -0.16223 0.51927 0.00077 -0.01789 0.02134 217 2S -0.15641 0.56267 0.13087 0.00099 -0.03150 218 3PX -0.23506 0.60001 0.00613 -0.02900 0.01993 219 3PY 0.10383 -0.20929 0.00718 0.03718 0.00482 220 3PZ 0.03696 -0.19958 -0.00528 -0.02584 -0.00062 221 23 H 1S 0.20649 -0.55085 -0.07796 0.10866 0.04441 222 2S 0.16980 -0.51205 -0.11521 0.11849 -0.07061 223 3PX -0.05368 -0.03437 -0.04129 -0.05454 -0.00266 224 3PY -0.12244 0.22397 0.01575 -0.03681 0.00473 225 3PZ 0.24605 -0.61638 -0.02295 0.11889 -0.00552 216 217 218 219 220 V V V V V Eigenvalues -- 4.22723 4.25998 4.38127 4.42790 4.53421 1 1 C 1S -0.20959 0.02121 0.07309 0.19789 -0.18383 2 2S 1.33646 0.57638 -0.23760 -0.88357 0.94804 3 2PX -0.02676 -0.12884 -0.01009 -0.01300 0.03402 4 2PY 0.14296 -0.01332 0.02425 -0.08495 0.07712 5 2PZ 0.01673 0.07151 0.02764 0.00237 -0.01109 6 3S 0.36491 -4.41423 -0.29007 -0.66874 0.80209 7 3PX -0.03940 -1.66046 -0.21084 0.22214 0.02245 8 3PY -0.01123 -0.72776 -0.19630 -0.06499 -0.02753 9 3PZ -0.02625 -1.91293 -0.26726 -0.08117 0.24321 10 4XX -0.86629 -0.12563 0.24572 0.69166 -0.73573 11 4YY -0.79133 -0.34652 0.21760 0.66936 -0.67340 12 4ZZ -0.88098 -0.10913 0.25335 0.77983 -0.75370 13 4XY -0.00257 -0.08191 -0.00197 -0.01748 -0.01757 14 4XZ -0.06282 -0.18535 -0.04068 0.06847 -0.07900 15 4YZ -0.07218 -0.23746 0.03056 0.05304 -0.08636 16 2 O 1S -0.04569 -0.41438 0.00072 0.06306 0.09239 17 2S -0.14299 -0.75859 -0.15286 0.09494 0.07990 18 2PX -0.03092 0.11497 0.01850 0.02389 -0.02199 19 2PY -0.01420 -0.17760 0.00171 0.01594 0.05123 20 2PZ -0.01599 0.03037 0.01914 0.01698 -0.01055 21 3S 0.81086 6.08266 0.27546 -0.91261 -1.42754 22 3PX -0.04332 -1.14409 -0.03514 0.07137 0.09100 23 3PY 0.28920 0.94094 0.26713 -0.16021 -0.15518 24 3PZ 0.00355 -0.49053 0.03106 0.03372 -0.03024 25 4XX -0.07685 -1.20661 -0.00272 0.13578 0.36693 26 4YY -0.10528 -1.29532 0.18830 0.26903 0.38621 27 4ZZ -0.12647 -1.43202 -0.02423 0.17155 0.31917 28 4XY -0.04449 -0.14760 0.09685 0.08722 0.05463 29 4XZ 0.10689 0.20896 0.03890 -0.06481 0.10023 30 4YZ -0.00179 -0.03536 0.10309 0.05365 0.04100 31 3 C 1S 0.02729 0.00000 -0.32279 -0.16925 -0.29540 32 2S 0.11513 0.00008 1.91259 0.75329 1.69533 33 2PX 0.02368 0.00001 0.00040 -0.00580 -0.00909 34 2PY -0.00001 0.11635 0.00000 0.00000 0.00000 35 2PZ 0.04174 0.00002 0.01586 -0.02840 -0.03531 36 3S -0.85756 -0.00020 1.07685 1.31814 1.61782 37 3PX 0.44568 0.00012 0.13142 -0.39692 -0.41795 38 3PY -0.00005 0.32466 -0.00001 0.00001 0.00003 39 3PZ 0.17408 0.00003 -0.04868 -0.08357 -0.00401 40 4XX 0.03301 -0.00004 -1.36820 -0.64745 -1.37739 41 4YY 0.01495 -0.00003 -1.32591 -0.63457 -1.17390 42 4ZZ 0.02189 -0.00004 -1.46379 -0.66703 -1.26496 43 4XY 0.00000 -0.00040 0.00000 0.00000 0.00000 44 4XZ -0.05515 0.00000 0.05520 0.05567 0.07317 45 4YZ -0.00001 0.07346 0.00000 0.00000 0.00001 46 4 C 1S -0.20958 -0.02126 0.07309 0.19789 -0.18386 47 2S 1.33652 -0.57612 -0.23753 -0.88358 0.94836 48 2PX -0.02679 0.12884 -0.01011 -0.01299 0.03402 49 2PY -0.14296 -0.01338 -0.02425 0.08495 -0.07711 50 2PZ 0.01673 -0.07151 0.02764 0.00237 -0.01108 51 3S 0.36417 4.41428 -0.29023 -0.66870 0.80191 52 3PX -0.03972 1.66043 -0.21091 0.22216 0.02246 53 3PY 0.01132 -0.72792 0.19633 0.06500 0.02757 54 3PZ -0.02658 1.91284 -0.26736 -0.08115 0.24306 55 4XX -0.86630 0.12547 0.24569 0.69166 -0.73589 56 4YY -0.79136 0.34637 0.21755 0.66937 -0.67363 57 4ZZ -0.88098 0.10892 0.25332 0.77984 -0.75387 58 4XY 0.00256 -0.08190 0.00199 0.01749 0.01757 59 4XZ -0.06284 0.18529 -0.04069 0.06846 -0.07900 60 4YZ 0.07223 -0.23741 -0.03055 -0.05306 0.08641 61 5 H 1S 0.08350 0.00003 0.26628 0.02029 0.06475 62 2S 0.03376 0.00002 -0.25994 -0.22916 -0.24001 63 3PX -0.05008 -0.00001 0.03602 0.06711 0.05375 64 3PY 0.00000 0.03511 0.00001 0.00000 0.00001 65 3PZ -0.00989 -0.00001 -0.23977 -0.07947 -0.19892 66 6 H 1S 0.00676 0.00001 0.17741 0.07641 0.22879 67 2S -0.05758 -0.00003 -0.31945 -0.05579 -0.07664 68 3PX 0.00519 -0.00001 -0.19423 -0.09465 -0.25989 69 3PY 0.00000 0.03696 0.00000 0.00000 0.00000 70 3PZ -0.04208 0.00000 0.06225 0.05460 0.09422 71 7 O 1S -0.04577 0.41434 0.00069 0.06307 0.09241 72 2S -0.14313 0.75851 -0.15291 0.09495 0.07990 73 2PX -0.03089 -0.11498 0.01851 0.02388 -0.02201 74 2PY 0.01423 -0.17758 -0.00170 -0.01595 -0.05124 75 2PZ -0.01598 -0.03038 0.01914 0.01698 -0.01055 76 3S 0.81204 -6.08207 0.27579 -0.91273 -1.42767 77 3PX -0.04354 1.14410 -0.03522 0.07140 0.09097 78 3PY -0.28937 0.94070 -0.26718 0.16022 0.15519 79 3PZ 0.00344 0.49059 0.03102 0.03373 -0.03026 80 4XX -0.07709 1.20648 -0.00278 0.13580 0.36702 81 4YY -0.10555 1.29523 0.18825 0.26907 0.38629 82 4ZZ -0.12676 1.43188 -0.02432 0.17158 0.31924 83 4XY 0.04450 -0.14758 -0.09684 -0.08721 -0.05462 84 4XZ 0.10694 -0.20894 0.03890 -0.06482 0.10024 85 4YZ 0.00180 -0.03538 -0.10307 -0.05363 -0.04100 86 8 H 1S 0.17807 -0.21683 -0.08230 -0.13730 0.15007 87 2S -0.12682 0.34064 -0.10794 0.15271 -0.05333 88 3PX 0.05734 -0.17286 -0.01023 -0.06744 0.06064 89 3PY -0.10495 0.07999 0.04232 0.08541 -0.12998 90 3PZ 0.10036 -0.23302 -0.01033 -0.07959 0.09517 91 9 H 1S 0.17804 0.21690 -0.08231 -0.13729 0.15001 92 2S -0.12676 -0.34070 -0.10792 0.15271 -0.05329 93 3PX 0.05731 0.17289 -0.01025 -0.06744 0.06063 94 3PY 0.10494 0.08001 -0.04232 -0.08540 0.12995 95 3PZ 0.10033 0.23307 -0.01034 -0.07959 0.09513 96 10 C 1S -0.19386 0.00415 -0.20300 0.01629 0.21368 97 2S 1.25496 0.17347 1.05881 0.01201 -0.96820 98 2PX -0.05444 0.03461 -0.01318 -0.02637 0.05653 99 2PY 0.07848 0.02882 0.08825 0.01259 -0.04996 100 2PZ -0.04938 -0.00191 0.05870 -0.02975 -0.03376 101 3S 0.47079 -1.49245 0.72803 -0.45178 -1.07516 102 3PX 0.06420 0.11761 -0.06056 0.05904 -0.01748 103 3PY -0.05195 -0.23870 0.07757 0.07449 -0.00094 104 3PZ 0.00887 0.62616 -0.29034 0.17918 0.36059 105 4XX -0.75891 0.01865 -0.78074 0.05293 0.80549 106 4YY -0.70924 -0.11052 -0.69777 0.01192 0.70030 107 4ZZ -0.80974 -0.14633 -0.90702 0.07698 0.85724 108 4XY 0.02392 0.05170 0.02740 0.03292 -0.03086 109 4XZ -0.03967 -0.12733 -0.10323 -0.02590 0.08926 110 4YZ 0.05312 0.06375 0.02962 0.01162 -0.05730 111 11 C 1S -0.19386 -0.00420 -0.20300 0.01629 0.21358 112 2S 1.25500 -0.17319 1.05883 0.01202 -0.96756 113 2PX -0.05443 -0.03462 -0.01319 -0.02637 0.05651 114 2PY -0.07848 0.02879 -0.08825 -0.01259 0.05000 115 2PZ -0.04939 0.00192 0.05869 -0.02975 -0.03377 116 3S 0.47048 1.49259 0.72794 -0.45177 -1.07512 117 3PX 0.06425 -0.11760 -0.06055 0.05901 -0.01740 118 3PY 0.05202 -0.23863 -0.07756 -0.07451 0.00079 119 3PZ 0.00901 -0.62620 -0.29030 0.17916 0.36079 120 4XX -0.75891 -0.01883 -0.78074 0.05293 0.80510 121 4YY -0.70925 0.11034 -0.69778 0.01193 0.69977 122 4ZZ -0.80977 0.14613 -0.90704 0.07698 0.85679 123 4XY -0.02393 0.05169 -0.02739 -0.03292 0.03081 124 4XZ -0.03970 0.12731 -0.10323 -0.02591 0.08921 125 4YZ -0.05313 0.06374 -0.02960 -0.01163 0.05723 126 12 C 1S -0.10758 -0.00750 0.09201 -0.06858 -0.01547 127 2S 0.65915 0.78639 -0.58785 0.22152 0.14581 128 2PX -0.01413 -0.01385 0.03337 -0.05723 -0.02405 129 2PY -0.08002 -0.03354 0.00333 -0.04383 0.03467 130 2PZ 0.06839 -0.00902 0.07626 -0.03612 -0.06020 131 3S 0.20536 -2.02485 -0.46889 0.31264 0.36586 132 3PX -0.10804 -0.17208 -0.03118 0.34605 0.07720 133 3PY -0.06357 1.00867 0.05413 -0.11621 -0.10902 134 3PZ -0.10159 0.01806 -0.06593 0.26042 0.26358 135 4XX -0.36833 -0.28643 0.33878 -0.11440 -0.10567 136 4YY -0.51554 -0.27992 0.48096 -0.34447 -0.06974 137 4ZZ -0.31046 -0.22043 0.44266 -0.18255 -0.16660 138 4XY 0.01215 0.00545 -0.03071 0.00794 0.03065 139 4XZ 0.05442 -0.04632 0.02683 0.02965 0.00263 140 4YZ -0.01142 0.02695 -0.09934 0.06490 0.04770 141 13 C 1S -0.12130 0.01067 0.11629 -0.27479 -0.01223 142 2S 0.82384 -0.58280 -0.54883 1.39840 0.00211 143 2PX 0.04400 0.00088 -0.03370 0.02838 0.01951 144 2PY -0.04995 0.00434 0.01651 -0.06367 -0.00161 145 2PZ 0.03027 0.04258 -0.00349 0.04297 -0.02224 146 3S 0.14846 1.52098 -0.37703 1.18194 0.15211 147 3PX -0.09891 0.77670 -0.04296 0.26028 -0.04960 148 3PY -0.00305 -0.49761 0.03419 0.06973 0.04268 149 3PZ -0.03919 0.11513 -0.12419 0.01140 0.15293 150 4XX -0.54001 0.19369 0.46599 -1.13662 -0.03952 151 4YY -0.42651 0.20581 0.37195 -0.90978 -0.01988 152 4ZZ -0.54682 0.23228 0.46531 -1.15634 -0.03742 153 4XY 0.03731 0.00575 -0.05153 0.10019 0.00221 154 4XZ 0.03777 0.04575 -0.07521 0.07592 0.02664 155 4YZ 0.03343 -0.00380 -0.03148 0.04221 0.01302 156 14 C 1S -0.12130 -0.01069 0.11630 -0.27480 -0.01220 157 2S 0.82372 0.58295 -0.54888 1.39851 0.00182 158 2PX 0.04400 -0.00088 -0.03370 0.02839 0.01951 159 2PY 0.04995 0.00436 -0.01651 0.06367 0.00161 160 2PZ 0.03029 -0.04257 -0.00349 0.04297 -0.02225 161 3S 0.14884 -1.52096 -0.37698 1.18191 0.15242 162 3PX -0.09874 -0.77675 -0.04291 0.26023 -0.04951 163 3PY 0.00316 -0.49755 -0.03415 -0.06978 -0.04256 164 3PZ -0.03915 -0.11517 -0.12420 0.01138 0.15309 165 4XX -0.53997 -0.19379 0.46602 -1.13670 -0.03934 166 4YY -0.42646 -0.20589 0.37196 -0.90983 -0.01972 167 4ZZ -0.54678 -0.23238 0.46534 -1.15641 -0.03725 168 4XY -0.03730 0.00574 0.05152 -0.10018 -0.00219 169 4XZ 0.03777 -0.04575 -0.07520 0.07591 0.02661 170 4YZ -0.03342 -0.00380 0.03148 -0.04220 -0.01299 171 15 C 1S -0.10758 0.00750 0.09201 -0.06859 -0.01540 172 2S 0.65930 -0.78641 -0.58779 0.22156 0.14573 173 2PX -0.01413 0.01384 0.03338 -0.05724 -0.02404 174 2PY 0.08002 -0.03353 -0.00334 0.04384 -0.03465 175 2PZ 0.06839 0.00904 0.07626 -0.03611 -0.06025 176 3S 0.20493 2.02479 -0.46901 0.31275 0.36504 177 3PX -0.10804 0.17211 -0.03120 0.34604 0.07719 178 3PY 0.06335 1.00868 -0.05419 0.11623 0.10859 179 3PZ -0.10156 -0.01802 -0.06595 0.26043 0.26351 180 4XX -0.36837 0.28643 0.33876 -0.11445 -0.10548 181 4YY -0.51557 0.27992 0.48092 -0.34452 -0.06956 182 4ZZ -0.31049 0.22046 0.44265 -0.18260 -0.16647 183 4XY -0.01216 0.00545 0.03072 -0.00796 -0.03065 184 4XZ 0.05442 0.04634 0.02683 0.02965 0.00258 185 4YZ 0.01140 0.02697 0.09934 -0.06493 -0.04772 186 16 H 1S 0.12309 0.07189 -0.09493 0.09419 -0.00410 187 2S -0.03222 -0.20543 0.06692 -0.02095 0.00040 188 3PX -0.01878 0.00540 0.01664 -0.05018 -0.01717 189 3PY -0.10009 -0.06629 0.09601 -0.09564 0.00370 190 3PZ 0.02332 -0.01546 -0.00829 -0.01478 -0.01624 191 17 H 1S 0.13267 -0.11791 0.18705 0.02415 -0.16393 192 2S -0.13634 0.06386 0.02246 -0.03128 0.07107 193 3PX -0.06619 0.02893 -0.08935 0.00193 0.09953 194 3PY -0.05562 0.05803 -0.10309 0.00870 0.08930 195 3PZ -0.09772 0.12668 -0.12989 -0.01420 0.10403 196 18 H 1S 0.13265 0.11795 0.18704 0.02414 -0.16404 197 2S -0.13631 -0.06389 0.02246 -0.03128 0.07114 198 3PX -0.06618 -0.02895 -0.08935 0.00193 0.09958 199 3PY 0.05562 0.05806 0.10311 -0.00871 -0.08936 200 3PZ -0.09769 -0.12670 -0.12987 -0.01420 0.10412 201 19 H 1S 0.12309 -0.07189 -0.09492 0.09421 -0.00411 202 2S -0.03227 0.20545 0.06690 -0.02094 0.00034 203 3PX -0.01877 -0.00541 0.01664 -0.05019 -0.01716 204 3PY 0.10009 -0.06629 -0.09600 0.09566 -0.00371 205 3PZ 0.02333 0.01546 -0.00830 -0.01476 -0.01625 206 20 H 1S 0.09887 0.01344 -0.08195 0.18872 -0.01353 207 2S -0.11380 -0.18115 0.10041 -0.08032 -0.10680 208 3PX 0.07353 0.02525 -0.07120 0.19620 -0.01150 209 3PY 0.02770 0.02381 -0.01895 0.06129 -0.00074 210 3PZ -0.03982 0.02884 0.07133 -0.09986 -0.02342 211 21 H 1S 0.10189 0.16029 -0.07824 0.13277 0.02011 212 2S -0.07883 -0.05936 -0.00806 -0.22678 0.08377 213 3PX -0.00846 0.03449 0.01478 -0.05233 0.01545 214 3PY 0.02920 0.04251 -0.02977 0.04284 0.01993 215 3PZ 0.08472 0.03226 -0.08518 0.18032 0.01790 216 22 H 1S 0.09888 -0.01342 -0.08195 0.18871 -0.01347 217 2S -0.11383 0.18114 0.10039 -0.08029 -0.10682 218 3PX 0.07353 -0.02524 -0.07120 0.19618 -0.01146 219 3PY -0.02771 0.02380 0.01895 -0.06129 0.00071 220 3PZ -0.03982 -0.02884 0.07133 -0.09986 -0.02342 221 23 H 1S 0.10193 -0.16027 -0.07823 0.13275 0.02014 222 2S -0.07884 0.05936 -0.00807 -0.22676 0.08371 223 3PX -0.00846 -0.03448 0.01478 -0.05234 0.01545 224 3PY -0.02921 0.04251 0.02978 -0.04284 -0.01995 225 3PZ 0.08473 -0.03224 -0.08518 0.18031 0.01792 221 222 223 224 225 V V V V V Eigenvalues -- 4.54759 4.60412 4.70807 4.82272 5.07897 1 1 C 1S -0.10979 0.10518 -0.00428 0.33248 -0.19157 2 2S 1.01103 -0.20215 0.02203 -1.29239 -0.14944 3 2PX 0.01424 -0.00434 -0.01120 -0.03643 0.05457 4 2PY -0.04422 -0.00733 0.00038 0.06631 -0.00738 5 2PZ 0.03156 -0.00487 -0.04550 0.02009 -0.02635 6 3S -0.27393 -0.95179 0.40227 -3.54721 5.44957 7 3PX 0.09836 -0.05281 0.79141 0.18900 0.53257 8 3PY -0.14363 0.07537 0.30222 -1.16049 1.20212 9 3PZ -0.31858 -0.38087 0.60115 -0.67499 2.07065 10 4XX -0.57925 0.27530 -0.03456 1.14184 -0.30210 11 4YY -0.72789 0.29719 0.02416 1.57805 -0.53061 12 4ZZ -0.56391 0.34495 -0.01870 1.23324 -0.44887 13 4XY -0.02643 0.00079 -0.01734 0.09050 -0.01073 14 4XZ -0.04868 0.04533 0.03499 0.10823 -0.01514 15 4YZ -0.12194 0.06488 -0.01926 0.16967 -0.01689 16 2 O 1S 0.05318 -0.02691 0.02320 -0.01495 0.13505 17 2S -0.00385 -0.08636 0.08900 0.03635 0.40582 18 2PX -0.03285 0.01497 0.00780 0.00022 -0.04134 19 2PY 0.03222 -0.01449 -0.00478 -0.01410 0.05199 20 2PZ 0.00548 0.02547 -0.02122 0.00354 -0.01063 21 3S -0.41654 0.52665 -0.69542 0.49450 -2.91556 22 3PX -0.08733 -0.14532 0.16424 0.01969 0.76960 23 3PY -0.01160 0.07840 -0.07193 0.06480 -0.44774 24 3PZ -0.08115 -0.11835 0.15429 0.10767 0.22646 25 4XX 0.23247 -0.08548 0.03734 -0.10786 0.33988 26 4YY 0.20822 -0.04352 0.08000 -0.08495 0.42870 27 4ZZ 0.18762 -0.11651 0.06666 -0.06112 0.46015 28 4XY -0.04431 0.02428 0.01114 0.08051 0.04351 29 4XZ 0.05787 0.00464 -0.01638 -0.14668 -0.01595 30 4YZ -0.02820 0.02227 0.01944 0.04311 -0.00403 31 3 C 1S -0.00006 -0.07976 0.00001 0.00000 -0.00001 32 2S 0.00034 0.25783 -0.00004 0.00001 0.00000 33 2PX 0.00000 0.03012 0.00000 0.00000 0.00000 34 2PY -0.00133 0.00000 0.00848 0.00914 -0.07879 35 2PZ -0.00001 -0.00631 0.00000 0.00000 -0.00001 36 3S 0.00033 0.51017 -0.00011 0.00006 0.00005 37 3PX -0.00010 -0.28338 0.00004 -0.00001 -0.00005 38 3PY -0.12256 0.00002 0.01238 0.11481 -0.01586 39 3PZ 0.00001 0.08418 0.00001 -0.00002 0.00002 40 4XX -0.00028 -0.28417 0.00004 -0.00001 -0.00001 41 4YY -0.00023 -0.25612 0.00004 -0.00001 -0.00001 42 4ZZ -0.00026 -0.30818 0.00004 0.00000 -0.00002 43 4XY -0.01255 0.00000 -0.01907 0.01251 0.01248 44 4XZ 0.00002 0.03273 0.00000 0.00000 0.00000 45 4YZ -0.02784 0.00001 0.00890 -0.00349 -0.01774 46 4 C 1S 0.10973 0.10517 0.00428 -0.33250 0.19158 47 2S -1.01069 -0.20207 -0.02204 1.29241 0.14944 48 2PX -0.01423 -0.00431 0.01119 0.03643 -0.05455 49 2PY -0.04425 0.00734 0.00038 0.06632 -0.00739 50 2PZ -0.03158 -0.00488 0.04550 -0.02007 0.02634 51 3S 0.27411 -0.95152 -0.40227 3.54743 -5.44973 52 3PX -0.09837 -0.05270 -0.79144 -0.18901 -0.53259 53 3PY -0.14370 -0.07539 0.30226 -1.16050 1.20234 54 3PZ 0.31864 -0.38079 -0.60115 0.67493 -2.07064 55 4XX 0.57900 0.27523 0.03457 -1.14188 0.30211 56 4YY 0.72767 0.29712 -0.02416 -1.57811 0.53064 57 4ZZ 0.56364 0.34488 0.01870 -1.23328 0.44891 58 4XY -0.02641 -0.00079 -0.01734 0.09048 -0.01073 59 4XZ 0.04864 0.04533 -0.03499 -0.10821 0.01515 60 4YZ -0.12190 -0.06488 -0.01927 0.16964 -0.01689 61 5 H 1S 0.00001 -0.00259 0.00000 0.00000 -0.00001 62 2S -0.00006 -0.15032 0.00001 0.00001 -0.00002 63 3PX 0.00001 0.04310 0.00000 0.00000 0.00000 64 3PY 0.00790 0.00000 -0.00692 0.00274 -0.02229 65 3PZ -0.00004 -0.03762 0.00001 0.00000 0.00000 66 6 H 1S 0.00005 0.06634 -0.00001 0.00000 0.00000 67 2S -0.00001 0.06065 0.00000 -0.00001 0.00002 68 3PX -0.00005 -0.05600 0.00001 0.00000 0.00000 69 3PY -0.00278 0.00000 0.00481 -0.01124 -0.00892 70 3PZ 0.00002 0.02013 -0.00001 0.00000 0.00000 71 7 O 1S -0.05316 -0.02688 -0.02321 0.01497 -0.13505 72 2S 0.00387 -0.08630 -0.08903 -0.03631 -0.40583 73 2PX 0.03284 0.01495 -0.00779 -0.00022 0.04133 74 2PY 0.03220 0.01447 -0.00478 -0.01410 0.05199 75 2PZ -0.00548 0.02547 0.02121 -0.00355 0.01064 76 3S 0.41613 0.52621 0.69566 -0.49476 2.91557 77 3PX 0.08734 -0.14524 -0.16427 -0.01966 -0.76962 78 3PY -0.01156 -0.07833 -0.07195 0.06486 -0.44772 79 3PZ 0.08111 -0.11833 -0.15428 -0.10765 -0.22650 80 4XX -0.23236 -0.08539 -0.03738 0.10792 -0.33987 81 4YY -0.20809 -0.04340 -0.08006 0.08499 -0.42869 82 4ZZ -0.18753 -0.11640 -0.06671 0.06118 -0.46016 83 4XY -0.04433 -0.02429 0.01114 0.08050 0.04351 84 4XZ -0.05783 0.00463 0.01638 0.14669 0.01596 85 4YZ -0.02822 -0.02226 0.01944 0.04311 -0.00403 86 8 H 1S -0.16977 -0.05564 -0.11149 0.26117 -0.02099 87 2S 0.12259 -0.00173 -0.29941 0.05747 -0.33318 88 3PX -0.05077 -0.00502 0.04287 0.15946 -0.02400 89 3PY 0.08927 0.08846 0.03603 -0.15331 0.06236 90 3PZ -0.13649 -0.04803 0.01028 0.25842 -0.01995 91 9 H 1S 0.16985 -0.05565 0.11149 -0.26118 0.02096 92 2S -0.12259 -0.00173 0.29941 -0.05751 0.33316 93 3PX 0.05082 -0.00502 -0.04285 -0.15949 0.02401 94 3PY 0.08931 -0.08846 0.03603 -0.15330 0.06235 95 3PZ 0.13653 -0.04804 -0.01029 -0.25842 0.01993 96 10 C 1S -0.23528 -0.00571 0.21306 -0.15188 -0.01436 97 2S 1.43939 0.00439 -0.93199 0.60250 0.22155 98 2PX -0.06193 -0.03314 0.00117 -0.01421 0.01038 99 2PY -0.08907 -0.06516 0.01273 -0.02634 0.04376 100 2PZ -0.02121 -0.08572 -0.05688 0.02581 -0.00176 101 3S 0.12334 -0.61034 -2.64345 1.70352 2.88736 102 3PX 0.27922 0.04635 0.31722 -0.07155 -0.65831 103 3PY 0.25041 0.11939 -0.53527 0.75072 -0.01399 104 3PZ 0.44398 0.17983 1.02641 -0.37401 -1.50520 105 4XX -0.91175 0.00353 0.75615 -0.52676 -0.07798 106 4YY -1.17160 0.00791 0.93631 -0.67390 -0.13268 107 4ZZ -1.04370 0.09445 0.89563 -0.59276 -0.21465 108 4XY 0.10066 0.04802 -0.01094 0.07526 -0.05969 109 4XZ -0.11259 0.04315 0.10863 -0.08803 -0.05321 110 4YZ 0.12899 0.13216 -0.04053 0.03045 -0.10795 111 11 C 1S 0.23536 -0.00574 -0.21307 0.15188 0.01436 112 2S -1.43976 0.00457 0.93204 -0.60252 -0.22155 113 2PX 0.06195 -0.03315 -0.00117 0.01421 -0.01037 114 2PY -0.08905 0.06518 0.01272 -0.02633 0.04376 115 2PZ 0.02118 -0.08571 0.05688 -0.02581 0.00177 116 3S -0.12380 -0.61024 2.64347 -1.70355 -2.88738 117 3PX -0.27920 0.04635 -0.31722 0.07159 0.65828 118 3PY 0.25045 -0.11946 -0.53519 0.75069 -0.01415 119 3PZ -0.44382 0.17983 -1.02646 0.37408 1.50522 120 4XX 0.91206 0.00340 -0.75619 0.52678 0.07798 121 4YY 1.17184 0.00779 -0.93634 0.67390 0.13270 122 4ZZ 1.04406 0.09431 -0.89569 0.59279 0.21464 123 4XY 0.10067 -0.04803 -0.01094 0.07526 -0.05969 124 4XZ 0.11264 0.04312 -0.10863 0.08804 0.05320 125 4YZ 0.12901 -0.13219 -0.04053 0.03046 -0.10796 126 12 C 1S 0.18224 -0.32472 0.09932 -0.01529 -0.43315 127 2S -0.32009 1.58020 -0.36758 0.48256 0.66623 128 2PX 0.02780 -0.02900 0.02035 -0.02782 -0.05896 129 2PY -0.04131 -0.03582 -0.02734 0.00491 0.11555 130 2PZ -0.09658 -0.00104 0.03014 0.00434 -0.00180 131 3S -1.97424 2.29474 -0.99083 0.23127 6.70188 132 3PX -0.01105 0.11300 -0.21511 -0.41521 0.18637 133 3PY 1.01976 -0.43990 0.48282 -0.17904 -2.68634 134 3PZ -0.17042 -0.08105 -0.36969 -0.09833 0.13872 135 4XX 0.54222 -1.17053 0.24915 -0.21745 -1.18947 136 4YY 0.49975 -1.44309 0.47450 -0.21162 -1.48893 137 4ZZ 0.41482 -1.23542 0.41409 -0.22729 -1.28248 138 4XY -0.00706 -0.07500 -0.04887 0.03461 -0.07400 139 4XZ -0.11596 -0.10286 -0.02451 -0.00531 -0.04566 140 4YZ 0.06850 0.04996 -0.12424 0.01518 0.03515 141 13 C 1S 0.11801 0.14542 0.30660 0.13363 0.16421 142 2S -0.88383 -0.72428 -1.29361 -0.52389 -0.28732 143 2PX 0.00086 0.01048 -0.00499 0.02153 -0.05663 144 2PY -0.00220 0.04254 0.02767 0.01100 0.02090 145 2PZ -0.02404 0.01192 -0.01334 -0.03413 -0.03003 146 3S 0.44621 -1.12353 -2.49120 -1.48574 -4.53932 147 3PX 0.18091 -0.22395 -0.43783 -0.48418 -0.92160 148 3PY -0.21246 -0.02318 0.48997 0.22821 0.93319 149 3PZ 0.38304 -0.19648 -0.09129 0.07966 -0.88518 150 4XX 0.57112 0.62918 1.17157 0.49244 0.48058 151 4YY 0.54906 0.50328 1.17751 0.51857 0.54454 152 4ZZ 0.56412 0.65807 1.16220 0.50662 0.49525 153 4XY -0.05363 0.06108 -0.05706 -0.00135 0.06541 154 4XZ -0.06347 0.03795 -0.10052 -0.01070 0.08077 155 4YZ -0.06013 0.03739 -0.01533 -0.03191 0.04907 156 14 C 1S -0.11798 0.14544 -0.30658 -0.13363 -0.16421 157 2S 0.88369 -0.72435 1.29356 0.52389 0.28732 158 2PX -0.00085 0.01048 0.00500 -0.02153 0.05663 159 2PY -0.00221 -0.04254 0.02767 0.01100 0.02090 160 2PZ 0.02404 0.01191 0.01335 0.03413 0.03003 161 3S -0.44631 -1.12355 2.49116 1.48573 4.53931 162 3PX -0.18098 -0.22395 0.43784 0.48417 0.92166 163 3PY -0.21244 0.02319 0.48991 0.22818 0.93308 164 3PZ -0.38302 -0.19646 0.09130 -0.07963 0.88525 165 4XX -0.57103 0.62923 -1.17153 -0.49244 -0.48057 166 4YY -0.54896 0.50335 -1.17746 -0.51857 -0.54456 167 4ZZ -0.56402 0.65813 -1.16216 -0.50662 -0.49525 168 4XY -0.05364 -0.06109 -0.05706 -0.00135 0.06542 169 4XZ 0.06348 0.03794 0.10051 0.01070 -0.08077 170 4YZ -0.06013 -0.03740 -0.01533 -0.03192 0.04907 171 15 C 1S -0.18228 -0.32470 -0.09931 0.01528 0.43315 172 2S 0.32035 1.58015 0.36756 -0.48253 -0.66627 173 2PX -0.02781 -0.02900 -0.02035 0.02781 0.05898 174 2PY -0.04133 0.03582 -0.02734 0.00490 0.11555 175 2PZ 0.09656 -0.00105 -0.03015 -0.00433 0.00179 176 3S 1.97459 2.29457 0.99081 -0.23130 -6.70171 177 3PX 0.01113 0.11301 0.21514 0.41518 -0.18647 178 3PY 1.01982 0.43984 0.48280 -0.17908 -2.68631 179 3PZ 0.17060 -0.08102 0.36977 0.09833 -0.13896 180 4XX -0.54240 -1.17044 -0.24913 0.21743 1.18949 181 4YY -0.49993 -1.44303 -0.47445 0.21160 1.48892 182 4ZZ -0.41501 -1.23537 -0.41408 0.22727 1.28248 183 4XY -0.00707 0.07500 -0.04888 0.03461 -0.07399 184 4XZ 0.11596 -0.10287 0.02450 0.00532 0.04564 185 4YZ 0.06847 -0.04998 -0.12425 0.01518 0.03518 186 16 H 1S -0.07783 0.20258 -0.12192 0.06827 0.19323 187 2S -0.18311 -0.13956 -0.08173 0.06854 0.32329 188 3PX 0.03024 -0.06604 0.03889 0.02810 -0.09689 189 3PY 0.04475 -0.26998 0.11195 -0.04696 -0.25894 190 3PZ -0.00853 0.03325 0.01301 0.01070 0.05386 191 17 H 1S -0.22733 0.05383 0.19736 -0.13918 -0.02658 192 2S 0.17737 0.01243 0.18261 -0.06513 -0.23812 193 3PX 0.13612 -0.01545 -0.11542 0.08831 -0.00503 194 3PY 0.10484 0.00558 -0.10662 0.04413 0.05598 195 3PZ 0.21666 -0.01829 -0.12959 0.11356 -0.03127 196 18 H 1S 0.22728 0.05380 -0.19735 0.13918 0.02658 197 2S -0.17734 0.01244 -0.18261 0.06513 0.23812 198 3PX -0.13608 -0.01544 0.11541 -0.08831 0.00503 199 3PY 0.10483 -0.00559 -0.10663 0.04414 0.05597 200 3PZ -0.21661 -0.01827 0.12957 -0.11355 0.03127 201 19 H 1S 0.07784 0.20258 0.12192 -0.06826 -0.19323 202 2S 0.18310 -0.13957 0.08174 -0.06854 -0.32331 203 3PX -0.03025 -0.06603 -0.03889 -0.02811 0.09689 204 3PY 0.04477 0.26998 0.11194 -0.04696 -0.25894 205 3PZ 0.00853 0.03328 -0.01300 -0.01070 -0.05390 206 20 H 1S 0.14901 -0.03669 0.12422 0.05489 -0.15116 207 2S -0.06004 0.11580 -0.10009 0.09818 -0.12263 208 3PX 0.09512 -0.07931 0.17605 0.08576 0.01554 209 3PY 0.06637 0.00552 0.07028 0.02163 -0.04377 210 3PZ -0.02812 0.03366 -0.12411 -0.02800 -0.06506 211 21 H 1S 0.08900 -0.06371 0.04410 -0.02701 -0.10048 212 2S -0.16282 0.08108 -0.17980 -0.15956 0.00846 213 3PX 0.00012 0.00616 -0.05518 -0.04086 -0.05633 214 3PY 0.04815 -0.01048 0.05818 0.02027 -0.02979 215 3PZ 0.09731 -0.10727 0.17198 0.07928 0.06097 216 22 H 1S -0.14903 -0.03668 -0.12423 -0.05489 0.15115 217 2S 0.06001 0.11580 0.10009 -0.09819 0.12263 218 3PX -0.09514 -0.07931 -0.17605 -0.08576 -0.01554 219 3PY 0.06638 -0.00552 0.07028 0.02163 -0.04377 220 3PZ 0.02812 0.03366 0.12412 0.02800 0.06506 221 23 H 1S -0.08901 -0.06370 -0.04411 0.02701 0.10049 222 2S 0.16286 0.08108 0.17978 0.15958 -0.00845 223 3PX -0.00010 0.00617 0.05519 0.04086 0.05632 224 3PY 0.04815 0.01048 0.05818 0.02028 -0.02979 225 3PZ -0.09732 -0.10725 -0.17198 -0.07928 -0.06097 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05335 2 2S -0.06376 0.33487 3 2PX 0.01185 -0.01620 0.34040 4 2PY -0.00543 0.01366 0.03458 0.42235 5 2PZ 0.01242 -0.02349 -0.02079 0.02559 0.37903 6 3S -0.17828 0.27459 -0.09355 -0.00225 -0.00567 7 3PX 0.02110 -0.04076 0.15198 0.02984 -0.07694 8 3PY -0.01124 0.01056 0.04343 0.10822 -0.02366 9 3PZ -0.00230 -0.01185 -0.07412 -0.01282 0.17261 10 4XX -0.01211 -0.01176 0.01167 -0.00815 0.01263 11 4YY -0.01563 -0.00295 -0.00592 0.01334 -0.00514 12 4ZZ -0.01213 -0.01078 -0.00165 -0.00932 -0.00114 13 4XY -0.00013 0.00026 -0.00391 0.00256 -0.01051 14 4XZ -0.00252 0.00653 0.01208 -0.00796 0.00420 15 4YZ -0.00176 0.00415 -0.01081 -0.00622 -0.00592 16 2 O 1S 0.00463 -0.00676 -0.02965 0.00749 -0.01996 17 2S -0.00809 0.00937 0.06697 -0.02658 0.04756 18 2PX 0.05710 -0.12567 -0.19763 0.10829 -0.17355 19 2PY -0.02706 0.05472 0.10395 -0.03243 0.06315 20 2PZ 0.03005 -0.05591 -0.16647 0.05742 -0.05852 21 3S 0.01487 -0.02227 0.06046 0.03306 0.03474 22 3PX 0.02667 -0.06488 -0.11947 0.06069 -0.08468 23 3PY -0.02050 0.04174 0.07234 -0.02628 0.04832 24 3PZ 0.01404 -0.02472 -0.07851 0.03499 -0.04758 25 4XX -0.00390 0.00632 -0.00406 -0.00748 0.00742 26 4YY -0.00125 0.00116 0.00448 -0.00021 0.00349 27 4ZZ -0.00029 -0.00059 0.00065 -0.00399 -0.00835 28 4XY 0.00465 -0.00923 -0.01027 -0.00306 -0.00955 29 4XZ -0.00471 0.00771 0.00467 -0.00340 -0.00244 30 4YZ 0.00248 -0.00450 -0.00988 -0.00324 -0.00091 31 3 C 1S -0.00286 0.00506 0.00896 0.00936 0.00234 32 2S 0.00522 -0.01399 -0.02279 -0.02966 -0.00555 33 2PX -0.01117 0.02930 0.02636 0.01754 0.02118 34 2PY -0.00122 0.00318 0.04061 -0.01883 0.03266 35 2PZ -0.00851 0.02061 0.02498 0.01736 0.00566 36 3S 0.00974 -0.01039 -0.04080 -0.04841 0.00061 37 3PX -0.00942 0.01643 0.00509 0.01429 0.02007 38 3PY -0.00081 0.00299 0.03753 0.00009 0.02447 39 3PZ -0.00695 0.01423 0.01752 0.01544 0.00159 40 4XX -0.00141 0.00353 0.00794 -0.00150 0.00547 41 4YY 0.00199 -0.00450 -0.00922 0.00466 -0.00654 42 4ZZ -0.00086 0.00152 0.00435 -0.00187 0.00291 43 4XY -0.00082 0.00192 0.00095 0.00097 0.00314 44 4XZ 0.00007 -0.00005 0.00295 -0.00009 0.00212 45 4YZ -0.00005 -0.00005 0.00279 0.00221 -0.00158 46 4 C 1S 0.01907 -0.04048 0.00916 -0.08090 -0.00778 47 2S -0.04048 0.07524 -0.01767 0.16738 0.01355 48 2PX 0.00916 -0.01767 0.12868 0.00690 -0.09015 49 2PY 0.08090 -0.16739 -0.00689 -0.31520 0.03269 50 2PZ -0.00777 0.01353 -0.09014 -0.03272 0.13228 51 3S 0.00661 0.02390 -0.03936 0.14437 0.05639 52 3PX 0.00078 0.00121 0.08211 0.00508 -0.05288 53 3PY -0.00098 -0.01697 -0.01201 -0.09097 0.01707 54 3PZ -0.00317 0.01359 -0.05421 -0.03415 0.09084 55 4XX 0.00333 -0.00784 -0.00177 -0.01380 0.00102 56 4YY -0.00702 0.01239 0.00108 0.00735 0.00100 57 4ZZ 0.00339 -0.00782 0.00267 -0.01067 -0.00393 58 4XY -0.00016 0.00055 -0.01171 -0.00360 0.00393 59 4XZ 0.00109 -0.00253 -0.00032 -0.00418 0.00050 60 4YZ -0.00082 0.00177 0.00381 0.00077 -0.01446 61 5 H 1S -0.00288 0.00559 0.00923 -0.00484 0.00831 62 2S -0.00175 0.00125 0.01443 0.00225 0.00790 63 3PX -0.00002 0.00052 -0.00005 0.00016 0.00132 64 3PY 0.00004 -0.00013 0.00094 -0.00010 0.00016 65 3PZ -0.00001 0.00018 0.00016 0.00012 0.00051 66 6 H 1S -0.00462 0.01282 0.02101 -0.00559 0.01103 67 2S -0.00392 0.01263 0.04366 0.00613 -0.00331 68 3PX 0.00003 0.00005 0.00052 0.00035 0.00002 69 3PY -0.00007 0.00014 0.00055 -0.00034 0.00075 70 3PZ 0.00004 0.00028 0.00095 0.00027 -0.00002 71 7 O 1S -0.00135 0.00471 0.00818 0.00188 0.00535 72 2S 0.00586 -0.01401 -0.02115 -0.01637 -0.00841 73 2PX -0.00820 0.01873 -0.04384 0.03820 0.02803 74 2PY -0.02276 0.05423 0.02917 0.05651 0.00926 75 2PZ -0.00061 0.00287 0.03374 0.04361 -0.05345 76 3S -0.00517 -0.00286 -0.04579 0.02370 -0.04223 77 3PX -0.00625 0.01454 -0.03654 0.02318 0.03317 78 3PY -0.01382 0.03681 0.02590 0.03979 0.00693 79 3PZ -0.00029 0.00073 0.03681 0.03519 -0.05138 80 4XX 0.00033 0.00000 -0.00184 -0.00342 0.00417 81 4YY 0.00128 -0.00200 -0.00105 -0.00237 0.00174 82 4ZZ 0.00092 -0.00101 0.00254 -0.00258 -0.00111 83 4XY -0.00084 0.00177 0.00226 0.00571 -0.00037 84 4XZ 0.00001 0.00009 0.00060 0.00105 0.00044 85 4YZ -0.00072 0.00172 0.00159 0.00378 0.00016 86 8 H 1S 0.01625 -0.03599 0.00841 -0.04260 0.00060 87 2S 0.01946 -0.03810 0.01923 -0.06441 0.01357 88 3PX 0.00052 -0.00084 0.00256 0.00048 -0.00273 89 3PY 0.00078 -0.00137 -0.00064 -0.00421 0.00255 90 3PZ 0.00059 -0.00101 -0.00212 -0.00223 0.00159 91 9 H 1S -0.06937 0.13781 -0.07762 -0.17554 -0.17949 92 2S -0.02320 0.05183 -0.04074 -0.14587 -0.16594 93 3PX -0.00184 0.00319 0.00574 -0.00203 -0.00534 94 3PY -0.00381 0.00730 -0.00133 -0.00022 -0.00780 95 3PZ -0.00390 0.00709 -0.00473 -0.00758 0.00033 96 10 C 1S -0.00177 0.00165 -0.00480 -0.00045 0.00663 97 2S 0.00102 -0.00525 0.01343 0.00076 -0.02037 98 2PX 0.00401 -0.01301 0.01311 0.00837 0.00037 99 2PY 0.00077 -0.00019 0.00401 0.00416 0.00071 100 2PZ -0.00385 0.01752 -0.02140 -0.00211 0.02047 101 3S 0.00504 -0.00591 -0.00888 -0.00785 -0.00193 102 3PX 0.00582 -0.01436 0.02688 0.01573 -0.01544 103 3PY 0.00496 -0.00384 -0.00220 0.00826 0.01369 104 3PZ -0.00580 0.01411 -0.01360 -0.00411 0.01812 105 4XX -0.00075 0.00078 0.00151 -0.00012 -0.00126 106 4YY -0.00023 -0.00017 0.00229 0.00058 -0.00243 107 4ZZ -0.00104 0.00083 -0.00517 -0.00174 0.00538 108 4XY 0.00084 -0.00132 0.00526 0.00099 -0.00561 109 4XZ 0.00039 -0.00097 0.00311 0.00031 -0.00459 110 4YZ -0.00009 0.00012 -0.00092 0.00009 0.00103 111 11 C 1S -0.00106 0.00177 -0.00369 0.00054 0.00431 112 2S 0.00299 -0.00309 0.00787 -0.00077 -0.00765 113 2PX 0.01062 -0.02609 0.07684 0.00722 -0.08476 114 2PY -0.00245 0.00458 -0.01635 -0.00553 0.01607 115 2PZ -0.00770 0.01426 -0.04680 0.00144 0.04887 116 3S -0.00159 0.00083 0.02101 -0.01585 -0.02293 117 3PX 0.00778 -0.01837 0.06733 0.01255 -0.07744 118 3PY 0.00102 0.00123 -0.02010 -0.00193 0.02625 119 3PZ -0.00476 0.00888 -0.04819 0.00014 0.04772 120 4XX -0.00011 0.00029 -0.00010 0.00036 0.00050 121 4YY -0.00009 0.00014 0.00022 0.00063 -0.00026 122 4ZZ 0.00009 -0.00027 -0.00094 -0.00168 0.00086 123 4XY -0.00003 0.00026 -0.00054 -0.00096 -0.00027 124 4XZ 0.00004 -0.00004 0.00080 0.00001 -0.00079 125 4YZ -0.00009 -0.00042 -0.00005 -0.00001 -0.00003 126 12 C 1S -0.00123 0.00340 -0.00533 0.00259 0.00612 127 2S 0.00374 -0.00344 0.01646 -0.00550 -0.01586 128 2PX 0.00400 -0.00985 -0.00176 -0.02274 -0.00822 129 2PY -0.00599 0.00934 -0.00602 0.02103 0.00665 130 2PZ -0.00306 0.00881 -0.00319 0.01507 0.00797 131 3S 0.00185 -0.00953 -0.00711 -0.01008 -0.00847 132 3PX 0.00325 -0.00764 0.01364 -0.01814 -0.02782 133 3PY -0.00067 0.00408 0.01290 -0.00173 -0.00997 134 3PZ -0.00411 0.00872 -0.00045 0.02642 -0.00024 135 4XX 0.00027 -0.00057 0.00027 -0.00107 -0.00003 136 4YY -0.00026 0.00068 0.00026 0.00115 -0.00041 137 4ZZ -0.00013 0.00051 -0.00269 -0.00124 0.00297 138 4XY 0.00032 -0.00032 0.00140 -0.00097 -0.00092 139 4XZ 0.00057 -0.00102 0.00596 0.00144 -0.00631 140 4YZ -0.00036 0.00049 -0.00155 0.00044 0.00132 141 13 C 1S -0.00141 0.00221 -0.00952 -0.00006 0.00802 142 2S 0.00298 -0.00545 0.01923 0.00012 -0.01749 143 2PX 0.00351 -0.00590 0.02351 -0.00271 -0.01995 144 2PY -0.00192 0.00239 -0.00803 0.00002 0.00645 145 2PZ 0.00255 -0.00300 0.01047 0.00061 -0.01231 146 3S 0.00456 -0.00436 0.07124 0.00938 -0.05840 147 3PX -0.00048 0.00120 0.01031 -0.00062 -0.00431 148 3PY -0.00093 -0.00003 -0.00285 0.00542 -0.00468 149 3PZ 0.00162 -0.00141 0.01291 -0.00307 -0.01425 150 4XX -0.00016 0.00020 -0.00213 -0.00133 0.00073 151 4YY 0.00001 -0.00003 0.00133 0.00088 -0.00062 152 4ZZ -0.00022 0.00053 -0.00010 0.00026 0.00044 153 4XY 0.00003 0.00014 0.00010 -0.00026 -0.00050 154 4XZ 0.00024 -0.00037 0.00180 -0.00016 -0.00118 155 4YZ 0.00004 -0.00011 0.00064 0.00093 -0.00042 156 14 C 1S -0.00288 0.00517 -0.00746 -0.00344 0.00191 157 2S 0.00441 -0.00850 0.02183 0.00686 -0.00359 158 2PX 0.00909 -0.01964 0.02915 0.01191 -0.01242 159 2PY -0.00137 0.00303 -0.00128 -0.00449 -0.00518 160 2PZ -0.00452 0.00922 -0.00631 -0.00889 -0.00839 161 3S 0.01499 -0.02918 0.02840 0.02650 -0.02161 162 3PX 0.00974 -0.01657 0.00391 0.00901 -0.01380 163 3PY -0.00339 0.00514 -0.02120 -0.00915 0.00506 164 3PZ -0.00326 0.00449 0.00031 -0.00956 -0.01439 165 4XX -0.00142 0.00208 -0.00776 -0.00206 0.00614 166 4YY 0.00008 -0.00031 0.00332 0.00073 -0.00228 167 4ZZ 0.00025 -0.00062 0.00442 0.00082 -0.00332 168 4XY -0.00048 0.00079 -0.00081 -0.00060 0.00024 169 4XZ 0.00078 -0.00166 0.00247 0.00078 -0.00110 170 4YZ 0.00002 -0.00027 -0.00065 -0.00045 0.00095 171 15 C 1S -0.00158 0.00079 0.00641 0.00008 -0.01090 172 2S 0.00197 -0.01403 -0.00695 0.00394 0.01486 173 2PX -0.01386 0.01925 -0.10791 -0.03190 0.10680 174 2PY -0.00688 0.00704 -0.04564 -0.02337 0.03494 175 2PZ 0.00696 -0.01325 0.07661 0.01699 -0.08729 176 3S 0.00619 -0.00118 -0.01205 -0.00248 0.05272 177 3PX 0.00158 0.00001 -0.06549 -0.01550 0.07034 178 3PY -0.00274 0.00673 -0.02166 -0.00181 0.03211 179 3PZ 0.00658 -0.00983 0.06005 0.02857 -0.06385 180 4XX -0.00120 0.00220 -0.00265 -0.00248 0.00438 181 4YY 0.00005 -0.00144 0.00223 0.00235 -0.00131 182 4ZZ -0.00085 0.00095 -0.00192 -0.00185 -0.00157 183 4XY -0.00031 0.00108 -0.00300 0.00072 0.00319 184 4XZ 0.00153 -0.00394 0.00695 0.00395 -0.00333 185 4YZ 0.00050 -0.00122 0.00304 -0.00031 -0.00310 186 16 H 1S -0.00221 0.00376 0.00348 0.01138 -0.00458 187 2S -0.00382 0.00655 -0.00179 0.02344 0.00447 188 3PX 0.00022 -0.00029 0.00004 -0.00106 0.00005 189 3PY -0.00001 -0.00001 -0.00021 -0.00031 0.00018 190 3PZ -0.00016 0.00028 -0.00015 0.00058 0.00025 191 17 H 1S -0.00009 -0.00102 -0.00320 -0.00179 0.00132 192 2S -0.00085 -0.00039 0.00140 -0.00238 -0.00220 193 3PX 0.00035 -0.00071 0.00243 0.00013 -0.00255 194 3PY -0.00015 0.00014 -0.00025 -0.00013 0.00012 195 3PZ -0.00015 0.00034 -0.00127 -0.00027 0.00140 196 18 H 1S -0.00025 0.00296 -0.00740 -0.00172 0.00683 197 2S -0.00012 0.00280 -0.01730 -0.00214 0.01609 198 3PX -0.00007 -0.00039 0.00064 0.00013 -0.00045 199 3PY -0.00001 0.00006 -0.00013 0.00004 0.00009 200 3PZ -0.00019 0.00025 -0.00063 -0.00031 0.00052 201 19 H 1S 0.00473 -0.00878 0.01775 0.01661 -0.00623 202 2S 0.00496 -0.00795 0.02686 0.02497 -0.01718 203 3PX -0.00069 0.00071 -0.00309 -0.00154 0.00282 204 3PY 0.00018 -0.00023 -0.00065 0.00041 0.00128 205 3PZ 0.00013 -0.00019 0.00183 0.00068 -0.00170 206 20 H 1S -0.00648 0.01297 -0.02913 -0.01023 0.01920 207 2S -0.00819 0.01749 -0.06661 -0.01857 0.04339 208 3PX 0.00022 -0.00005 0.00053 0.00011 -0.00048 209 3PY -0.00004 0.00019 -0.00079 -0.00021 0.00056 210 3PZ -0.00001 0.00014 0.00069 0.00010 -0.00067 211 21 H 1S 0.00554 -0.01076 0.02118 0.00818 -0.00778 212 2S 0.00320 -0.00697 0.02095 0.00117 -0.02247 213 3PX -0.00031 0.00039 -0.00011 -0.00042 -0.00053 214 3PY 0.00010 -0.00016 0.00060 0.00040 -0.00021 215 3PZ 0.00022 -0.00046 0.00034 0.00028 0.00030 216 22 H 1S -0.00012 -0.00036 -0.00826 -0.00066 0.00547 217 2S -0.00096 0.00073 -0.02867 -0.00581 0.02676 218 3PX 0.00009 -0.00016 0.00020 0.00022 -0.00001 219 3PY 0.00001 -0.00004 0.00042 0.00013 -0.00015 220 3PZ 0.00000 0.00003 0.00008 0.00019 -0.00013 221 23 H 1S -0.00113 0.00119 -0.00116 -0.00123 0.00322 222 2S -0.00316 0.00519 -0.01081 -0.00484 0.01157 223 3PX 0.00006 -0.00017 0.00010 -0.00019 -0.00039 224 3PY 0.00005 -0.00003 -0.00020 -0.00021 0.00040 225 3PZ -0.00001 -0.00006 0.00019 -0.00015 -0.00018 6 7 8 9 10 6 3S 0.31152 7 3PX -0.06659 0.09523 8 3PY 0.01577 0.02491 0.04944 9 3PZ 0.02174 -0.05807 -0.02411 0.09874 10 4XX -0.00972 0.00283 -0.00184 0.00400 0.00283 11 4YY -0.00208 0.00035 0.00149 -0.00100 -0.00087 12 4ZZ -0.00850 -0.00044 -0.00144 -0.00071 -0.00024 13 4XY 0.00225 0.00027 0.00211 -0.00372 -0.00074 14 4XZ 0.00055 0.00167 -0.00032 -0.00101 0.00022 15 4YZ 0.00823 -0.00405 -0.00076 0.00051 -0.00035 16 2 O 1S 0.03835 0.00421 0.01053 0.01052 -0.00433 17 2S -0.09607 -0.01415 -0.02128 -0.02415 0.01085 18 2PX -0.04268 -0.03257 0.01523 -0.03779 0.00563 19 2PY 0.07597 -0.00458 0.05340 0.00669 0.01360 20 2PZ -0.06678 -0.07496 0.01920 -0.02627 -0.03012 21 3S -0.14958 -0.01549 -0.01471 -0.04218 0.00914 22 3PX -0.00857 -0.02045 0.00414 -0.00983 0.00590 23 3PY 0.05521 -0.00421 0.03370 0.00644 0.00915 24 3PZ -0.04315 -0.03447 0.01514 -0.02742 -0.02102 25 4XX 0.00691 -0.00364 -0.00284 0.00445 -0.00036 26 4YY 0.00297 -0.00009 0.00295 0.00124 0.00076 27 4ZZ 0.00151 0.00283 -0.00054 -0.00284 -0.00007 28 4XY -0.00538 -0.00153 -0.00204 -0.00195 0.00026 29 4XZ 0.00476 0.00087 -0.00035 -0.00220 0.00020 30 4YZ -0.00397 -0.00471 -0.00132 0.00033 -0.00101 31 3 C 1S 0.00690 0.00640 0.00646 0.00056 -0.00031 32 2S -0.01013 -0.01201 -0.01427 0.00363 0.00095 33 2PX 0.04284 0.01664 -0.00134 0.00774 -0.00414 34 2PY -0.02130 0.03348 -0.02999 0.02058 0.00021 35 2PZ 0.03696 0.01781 -0.00236 -0.00057 -0.00226 36 3S 0.00555 -0.01701 -0.02185 0.01493 -0.00030 37 3PX 0.02282 -0.00082 -0.00128 0.00968 0.00020 38 3PY -0.00803 0.01439 -0.00156 0.00496 0.00230 39 3PZ 0.01099 0.00764 0.00378 -0.00480 -0.00316 40 4XX 0.00022 0.00286 0.00039 0.00126 -0.00054 41 4YY -0.00408 -0.00387 0.00198 -0.00324 -0.00023 42 4ZZ 0.00292 0.00190 -0.00138 0.00199 0.00097 43 4XY 0.00073 -0.00349 0.00251 -0.00100 -0.00003 44 4XZ -0.00222 0.00013 0.00028 0.00067 0.00063 45 4YZ 0.00099 0.00032 0.00265 -0.00214 0.00093 46 4 C 1S 0.00661 0.00078 0.00098 -0.00317 0.00333 47 2S 0.02389 0.00121 0.01697 0.01360 -0.00784 48 2PX -0.03935 0.08211 0.01201 -0.05421 -0.00177 49 2PY -0.14437 -0.00508 -0.09096 0.03413 0.01380 50 2PZ 0.05637 -0.05288 -0.01708 0.09084 0.00102 51 3S -0.04610 -0.01696 -0.00963 0.02845 -0.00511 52 3PX -0.01696 0.04238 0.01283 -0.04276 -0.00053 53 3PY 0.00962 -0.01283 -0.01354 0.01631 0.00403 54 3PZ 0.02844 -0.04276 -0.01631 0.05434 0.00236 55 4XX -0.00511 -0.00053 -0.00403 0.00236 0.00062 56 4YY 0.01194 -0.00186 0.00336 -0.00115 -0.00027 57 4ZZ -0.00737 0.00257 -0.00172 -0.00234 0.00025 58 4XY 0.00637 -0.00608 -0.00147 0.00435 -0.00020 59 4XZ -0.00273 0.00062 -0.00212 0.00167 0.00001 60 4YZ 0.00320 0.00450 0.00307 -0.00711 -0.00059 61 5 H 1S 0.01909 0.00629 -0.00938 0.00647 0.00220 62 2S 0.01788 0.01060 -0.00666 0.00613 0.00551 63 3PX 0.00111 -0.00020 -0.00032 0.00080 0.00002 64 3PY -0.00038 0.00082 -0.00033 0.00016 0.00010 65 3PZ -0.00001 0.00001 0.00026 0.00023 -0.00002 66 6 H 1S 0.01047 0.01047 -0.00302 0.00258 -0.00347 67 2S -0.00145 0.02377 0.00712 -0.01217 -0.00586 68 3PX 0.00001 0.00033 0.00028 -0.00007 0.00002 69 3PY -0.00051 0.00022 -0.00042 0.00029 -0.00008 70 3PZ 0.00047 0.00060 -0.00004 -0.00015 -0.00008 71 7 O 1S -0.02370 0.00160 -0.00871 -0.00270 0.00005 72 2S 0.04878 -0.00324 0.01457 0.01039 0.00016 73 2PX 0.02768 -0.04588 0.00910 0.00377 0.00226 74 2PY 0.13141 -0.01667 0.07102 -0.02554 0.00137 75 2PZ -0.00273 0.03453 0.03160 -0.04234 -0.00213 76 3S 0.08996 -0.01213 0.03929 -0.00622 -0.00284 77 3PX 0.02001 -0.03780 0.00361 0.01046 0.00142 78 3PY 0.08595 -0.00802 0.04866 -0.01802 0.00135 79 3PZ -0.00721 0.03270 0.02522 -0.03864 -0.00192 80 4XX 0.00025 -0.00099 -0.00157 0.00265 -0.00005 81 4YY -0.00699 0.00001 -0.00353 0.00205 0.00014 82 4ZZ -0.00178 0.00107 -0.00097 -0.00124 0.00025 83 4XY -0.00027 0.00249 0.00093 0.00018 -0.00036 84 4XZ -0.00017 0.00054 -0.00059 0.00068 -0.00003 85 4YZ 0.00038 0.00049 0.00041 0.00013 -0.00010 86 8 H 1S -0.06617 0.00365 -0.02667 -0.00044 0.00313 87 2S -0.05893 0.00300 -0.02696 0.00169 0.00462 88 3PX -0.00187 0.00187 0.00006 -0.00158 -0.00007 89 3PY 0.00036 -0.00072 -0.00079 0.00157 0.00021 90 3PZ -0.00117 -0.00099 -0.00132 0.00152 0.00010 91 9 H 1S 0.12977 -0.02491 -0.03210 -0.05937 -0.00999 92 2S 0.04521 0.00072 -0.02047 -0.05996 -0.00791 93 3PX 0.00119 0.00296 0.00052 -0.00349 -0.00005 94 3PY 0.00600 0.00007 0.00053 -0.00336 -0.00054 95 3PZ 0.00696 -0.00329 -0.00245 0.00127 -0.00008 96 10 C 1S 0.00662 -0.00458 -0.00202 0.00798 -0.00004 97 2S 0.00453 0.01730 0.01290 -0.00812 -0.00020 98 2PX -0.02267 0.01951 -0.00359 -0.01315 0.00257 99 2PY -0.01020 0.00414 -0.00218 -0.00075 0.00019 100 2PZ -0.01023 -0.04112 -0.02455 0.00180 0.00024 101 3S 0.00499 -0.00737 0.00722 0.00004 -0.00233 102 3PX -0.02085 0.02862 0.00569 -0.01769 0.00090 103 3PY -0.00132 -0.00341 -0.00061 0.00463 0.00055 104 3PZ 0.01321 -0.01746 -0.00809 0.01146 0.00142 105 4XX -0.00027 0.00016 -0.00006 -0.00110 -0.00009 106 4YY -0.00230 0.00136 -0.00048 -0.00165 -0.00001 107 4ZZ 0.00321 -0.00307 -0.00101 0.00343 0.00039 108 4XY -0.00222 0.00436 0.00216 -0.00341 -0.00020 109 4XZ -0.00152 0.00187 0.00099 -0.00288 -0.00001 110 4YZ 0.00224 0.00026 0.00060 0.00171 -0.00006 111 11 C 1S 0.00454 -0.00208 0.00091 0.00232 0.00001 112 2S -0.02179 0.00059 -0.00825 -0.00944 0.00005 113 2PX -0.03779 0.07119 0.03291 -0.05465 -0.00211 114 2PY 0.00873 -0.02046 -0.00897 0.00642 0.00070 115 2PZ 0.05648 -0.03053 0.00239 0.04630 0.00083 116 3S -0.02056 0.01303 -0.00933 -0.01178 -0.00069 117 3PX -0.03622 0.05644 0.02581 -0.05295 -0.00208 118 3PY 0.01017 -0.01891 -0.00614 0.01382 0.00089 119 3PZ 0.02588 -0.03550 -0.00991 0.03421 0.00113 120 4XX 0.00092 -0.00003 0.00008 0.00055 0.00002 121 4YY 0.00168 0.00046 0.00092 0.00018 0.00001 122 4ZZ -0.00096 -0.00036 -0.00066 0.00053 0.00006 123 4XY 0.00078 -0.00055 0.00036 0.00053 -0.00012 124 4XZ -0.00049 0.00022 -0.00033 -0.00052 0.00005 125 4YZ 0.00130 0.00131 0.00110 0.00093 0.00002 126 12 C 1S -0.00102 -0.00347 -0.00084 0.00248 -0.00024 127 2S -0.02263 0.00999 -0.00518 -0.01776 0.00003 128 2PX -0.01686 -0.00050 0.00011 -0.00968 -0.00067 129 2PY 0.05545 -0.00585 0.01939 0.00866 -0.00030 130 2PZ -0.00323 -0.02132 -0.01343 -0.00812 0.00043 131 3S -0.02387 -0.00084 -0.01046 -0.00775 0.00044 132 3PX -0.01320 0.01079 0.00578 -0.01809 -0.00102 133 3PY 0.01007 0.00604 0.00349 -0.00488 -0.00073 134 3PZ 0.00773 -0.00863 0.00170 -0.00739 -0.00026 135 4XX -0.00053 0.00083 0.00051 0.00051 -0.00006 136 4YY 0.00201 0.00032 0.00105 -0.00025 -0.00007 137 4ZZ 0.00047 -0.00253 -0.00176 0.00204 0.00009 138 4XY -0.00024 0.00055 -0.00015 -0.00052 0.00006 139 4XZ -0.00264 0.00448 0.00164 -0.00430 -0.00016 140 4YZ 0.00137 -0.00039 0.00030 0.00125 0.00001 141 13 C 1S 0.00727 -0.00591 -0.00044 0.00717 -0.00010 142 2S -0.01042 0.01726 0.00261 -0.00981 0.00013 143 2PX -0.02011 0.02309 -0.00450 -0.01219 0.00060 144 2PY 0.00957 -0.00280 0.00317 0.01139 -0.00024 145 2PZ -0.01715 0.01140 0.00691 -0.00836 -0.00039 146 3S -0.02799 0.04590 0.01521 -0.04288 -0.00152 147 3PX -0.00211 0.00724 -0.00027 -0.00375 0.00060 148 3PY 0.00924 0.00217 0.00744 0.00138 -0.00042 149 3PZ -0.00952 0.00972 0.00360 -0.00885 -0.00028 150 4XX -0.00023 -0.00087 -0.00005 0.00078 -0.00008 151 4YY 0.00022 0.00074 0.00061 -0.00080 0.00003 152 4ZZ 0.00042 -0.00064 -0.00086 0.00024 -0.00002 153 4XY 0.00092 0.00072 -0.00058 0.00034 -0.00010 154 4XZ -0.00149 0.00122 -0.00027 -0.00103 0.00003 155 4YZ -0.00071 0.00046 0.00094 -0.00028 -0.00003 156 14 C 1S 0.00825 -0.00785 -0.00414 0.00152 -0.00121 157 2S -0.02099 0.00908 0.00678 -0.01228 0.00210 158 2PX -0.04144 0.00597 0.02411 -0.02788 0.00455 159 2PY 0.00996 0.00205 -0.00366 -0.00365 -0.00032 160 2PZ 0.02657 -0.00189 -0.01461 -0.00527 -0.00062 161 3S -0.03463 0.01865 0.01326 -0.02316 0.00012 162 3PX -0.02480 0.00013 0.00940 -0.01443 0.00113 163 3PY 0.01999 -0.01025 -0.00331 0.00789 0.00010 164 3PZ 0.00762 -0.00009 -0.00639 -0.00842 -0.00191 165 4XX 0.00525 -0.00421 -0.00233 0.00464 0.00011 166 4YY -0.00173 0.00208 0.00013 -0.00184 -0.00009 167 4ZZ -0.00205 0.00230 0.00211 -0.00210 -0.00017 168 4XY 0.00158 0.00004 -0.00067 0.00087 -0.00012 169 4XZ -0.00204 0.00134 0.00135 -0.00143 0.00015 170 4YZ -0.00048 -0.00032 0.00047 0.00071 0.00009 171 15 C 1S 0.01783 -0.00394 -0.00120 0.00157 -0.00154 172 2S -0.00035 0.00920 0.00848 0.00807 0.00286 173 2PX 0.06223 -0.05056 -0.02929 0.07934 0.00316 174 2PY 0.05297 -0.02744 0.01200 0.02686 0.00269 175 2PZ -0.00930 0.06091 0.03101 -0.03960 -0.00626 176 3S 0.02186 0.00098 0.00180 0.02963 0.00836 177 3PX 0.02467 -0.03345 -0.02078 0.04746 0.00312 178 3PY 0.02268 -0.01165 0.00017 0.02044 0.00322 179 3PZ -0.02195 0.04192 0.02196 -0.03736 -0.00507 180 4XX 0.00242 -0.00274 -0.00178 0.00221 -0.00012 181 4YY -0.00304 0.00179 -0.00007 -0.00115 -0.00005 182 4ZZ 0.00142 -0.00159 0.00047 -0.00015 -0.00016 183 4XY 0.00223 -0.00132 0.00003 0.00229 -0.00004 184 4XZ -0.00514 0.00472 0.00240 -0.00341 0.00028 185 4YZ -0.00088 0.00272 0.00081 -0.00122 -0.00015 186 16 H 1S 0.02520 0.00216 0.01184 -0.00324 -0.00031 187 2S 0.03520 -0.00196 0.01610 0.00159 0.00010 188 3PX -0.00069 -0.00004 -0.00017 -0.00007 0.00001 189 3PY -0.00059 -0.00014 -0.00041 0.00026 -0.00001 190 3PZ 0.00022 -0.00040 -0.00019 -0.00007 0.00001 191 17 H 1S 0.01073 0.00076 0.00500 0.00664 0.00002 192 2S 0.01572 0.00638 0.00948 0.00645 0.00011 193 3PX -0.00148 0.00205 0.00071 -0.00178 -0.00005 194 3PY -0.00002 -0.00031 -0.00022 -0.00003 0.00001 195 3PZ 0.00077 -0.00088 -0.00035 0.00105 0.00004 196 18 H 1S -0.00616 -0.01369 -0.00904 -0.00417 0.00119 197 2S -0.00903 -0.02285 -0.01402 -0.00064 0.00103 198 3PX -0.00029 0.00094 0.00014 -0.00034 0.00007 199 3PY -0.00029 -0.00019 -0.00019 -0.00014 0.00001 200 3PZ 0.00029 -0.00064 -0.00025 0.00051 0.00002 201 19 H 1S -0.03048 0.01745 -0.00698 -0.00759 0.00003 202 2S -0.03685 0.02226 -0.00542 -0.01472 -0.00145 203 3PX 0.00197 -0.00170 -0.00094 0.00212 0.00007 204 3PY -0.00057 0.00004 -0.00041 0.00063 0.00007 205 3PZ -0.00039 0.00132 0.00068 -0.00092 -0.00011 206 20 H 1S 0.03014 -0.01114 -0.01925 0.02199 -0.00130 207 2S 0.04694 -0.03224 -0.02823 0.04222 -0.00036 208 3PX -0.00017 0.00033 -0.00011 -0.00032 -0.00001 209 3PY 0.00062 -0.00034 -0.00043 0.00046 0.00000 210 3PZ 0.00000 0.00022 0.00011 -0.00066 -0.00001 211 21 H 1S -0.03065 0.00972 0.01709 -0.00800 0.00066 212 2S -0.02610 0.01068 0.01813 -0.01245 -0.00134 213 3PX -0.00006 -0.00031 0.00025 -0.00057 0.00005 214 3PY -0.00055 0.00027 0.00030 -0.00031 0.00000 215 3PZ -0.00107 0.00006 0.00037 -0.00005 0.00008 216 22 H 1S 0.00198 -0.00679 0.00690 0.00430 -0.00018 217 2S 0.00714 -0.02205 0.00344 0.01738 0.00087 218 3PX -0.00013 0.00016 0.00024 0.00005 0.00002 219 3PY -0.00028 0.00020 0.00009 -0.00012 0.00002 220 3PZ -0.00019 0.00018 0.00001 -0.00007 -0.00002 221 23 H 1S 0.00874 -0.00229 -0.00598 0.00380 0.00036 222 2S 0.01346 -0.01128 -0.01196 0.00877 0.00060 223 3PX -0.00043 0.00034 -0.00021 -0.00011 0.00000 224 3PY 0.00002 -0.00011 -0.00003 0.00030 0.00001 225 3PZ 0.00012 0.00023 -0.00004 0.00004 0.00002 11 12 13 14 15 11 4YY 0.00132 12 4ZZ -0.00012 0.00154 13 4XY 0.00012 0.00042 0.00148 14 4XZ -0.00072 0.00034 -0.00037 0.00154 15 4YZ -0.00001 -0.00019 0.00046 -0.00020 0.00146 16 2 O 1S 0.00196 0.00039 0.00517 -0.00431 0.00375 17 2S -0.00422 -0.00029 -0.01184 0.00998 -0.00814 18 2PX 0.00846 -0.00899 0.00776 -0.02247 0.01236 19 2PY -0.01648 0.00253 0.01160 0.01266 0.00870 20 2PZ 0.00768 0.02350 0.01352 0.00391 -0.00113 21 3S -0.00035 -0.00040 -0.01612 0.00876 -0.01294 22 3PX 0.00479 -0.00801 0.00266 -0.01455 0.00753 23 3PY -0.01106 0.00142 0.00663 0.00890 0.00523 24 3PZ 0.00492 0.01604 0.00828 0.00430 -0.00247 25 4XX -0.00017 0.00017 -0.00028 0.00025 -0.00004 26 4YY -0.00081 0.00011 0.00089 0.00059 0.00072 27 4ZZ 0.00011 -0.00017 0.00007 -0.00037 0.00023 28 4XY 0.00034 -0.00009 0.00018 -0.00099 0.00049 29 4XZ -0.00025 -0.00036 -0.00027 0.00043 0.00005 30 4YZ 0.00019 0.00107 0.00036 0.00015 0.00009 31 3 C 1S 0.00081 -0.00097 -0.00155 0.00002 -0.00149 32 2S -0.00208 0.00201 0.00360 0.00064 0.00352 33 2PX 0.00338 -0.00302 -0.00482 -0.00318 -0.00435 34 2PY 0.00242 -0.00350 -0.00896 -0.00034 -0.00631 35 2PZ 0.00266 -0.00318 -0.00487 -0.00272 -0.00276 36 3S -0.00162 0.00126 0.00298 -0.00099 0.00434 37 3PX 0.00136 -0.00300 -0.00280 -0.00129 -0.00116 38 3PY -0.00089 -0.00128 -0.00396 0.00162 -0.00282 39 3PZ 0.00138 0.00064 -0.00133 0.00104 -0.00190 40 4XX -0.00008 0.00051 0.00016 0.00071 -0.00026 41 4YY 0.00016 0.00039 0.00002 -0.00016 -0.00005 42 4ZZ -0.00011 -0.00096 -0.00035 -0.00037 0.00013 43 4XY -0.00051 0.00054 0.00036 0.00068 0.00000 44 4XZ -0.00030 -0.00011 0.00029 0.00039 0.00024 45 4YZ -0.00045 -0.00028 0.00019 -0.00003 0.00036 46 4 C 1S -0.00702 0.00339 0.00016 0.00109 0.00082 47 2S 0.01239 -0.00782 -0.00055 -0.00253 -0.00177 48 2PX 0.00108 0.00267 0.01171 -0.00032 -0.00381 49 2PY -0.00735 0.01067 -0.00360 0.00418 0.00076 50 2PZ 0.00100 -0.00393 -0.00393 0.00050 0.01447 51 3S 0.01194 -0.00737 -0.00637 -0.00273 -0.00320 52 3PX -0.00186 0.00257 0.00608 0.00062 -0.00450 53 3PY -0.00336 0.00172 -0.00147 0.00212 0.00307 54 3PZ -0.00115 -0.00234 -0.00435 0.00167 0.00711 55 4XX -0.00027 0.00025 0.00020 0.00001 0.00059 56 4YY -0.00023 -0.00042 -0.00014 0.00020 -0.00021 57 4ZZ -0.00042 0.00079 -0.00001 0.00024 -0.00003 58 4XY 0.00014 0.00001 0.00016 -0.00047 0.00048 59 4XZ 0.00020 0.00024 0.00047 0.00003 0.00008 60 4YZ 0.00021 0.00003 0.00048 -0.00008 0.00047 61 5 H 1S 0.00009 -0.00326 -0.00178 -0.00218 0.00062 62 2S -0.00004 -0.00591 -0.00293 -0.00411 0.00031 63 3PX 0.00005 -0.00014 -0.00012 -0.00006 -0.00001 64 3PY 0.00002 -0.00012 -0.00015 -0.00005 -0.00007 65 3PZ 0.00002 0.00000 -0.00004 0.00002 -0.00005 66 6 H 1S 0.00061 0.00144 0.00016 0.00064 -0.00153 67 2S 0.00099 0.00381 0.00068 0.00225 -0.00351 68 3PX 0.00002 -0.00004 -0.00006 -0.00001 -0.00004 69 3PY 0.00004 0.00002 -0.00012 0.00007 -0.00012 70 3PZ 0.00004 -0.00001 -0.00005 -0.00003 -0.00007 71 7 O 1S -0.00129 -0.00039 -0.00027 0.00012 -0.00039 72 2S 0.00199 0.00093 0.00031 -0.00037 0.00079 73 2PX -0.00384 -0.00273 -0.00708 -0.00030 -0.00547 74 2PY -0.00527 -0.00038 -0.00421 0.00111 -0.00317 75 2PZ -0.00190 0.00343 -0.00369 0.00215 -0.00277 76 3S 0.00305 0.00116 0.00050 -0.00197 0.00033 77 3PX -0.00199 -0.00209 -0.00486 0.00004 -0.00269 78 3PY -0.00401 -0.00030 -0.00257 0.00090 -0.00220 79 3PZ -0.00080 0.00275 -0.00118 0.00129 -0.00256 80 4XX 0.00015 -0.00001 -0.00036 0.00006 0.00018 81 4YY 0.00004 0.00001 0.00041 0.00012 0.00030 82 4ZZ -0.00015 0.00000 -0.00010 -0.00010 -0.00038 83 4XY 0.00046 -0.00017 0.00036 -0.00008 0.00024 84 4XZ 0.00028 -0.00013 0.00003 -0.00009 -0.00020 85 4YZ 0.00025 -0.00030 0.00028 -0.00013 -0.00002 86 8 H 1S 0.00074 0.00230 -0.00222 0.00097 -0.00657 87 2S -0.00270 0.00405 -0.00046 0.00164 -0.00670 88 3PX 0.00010 0.00010 0.00023 -0.00006 -0.00026 89 3PY -0.00024 0.00008 -0.00005 0.00008 0.00028 90 3PZ 0.00014 -0.00005 -0.00021 0.00001 0.00010 91 9 H 1S -0.00264 0.00150 0.00559 0.00265 0.01023 92 2S -0.00148 0.00416 0.00541 0.00287 0.00887 93 3PX -0.00013 -0.00002 0.00000 0.00029 -0.00005 94 3PY 0.00009 -0.00015 0.00020 0.00000 0.00020 95 3PZ -0.00024 -0.00011 -0.00005 0.00011 0.00027 96 10 C 1S -0.00031 -0.00116 -0.00014 0.00022 -0.00010 97 2S -0.00027 0.00083 -0.00008 -0.00053 0.00036 98 2PX -0.00239 0.00282 0.00507 -0.00619 -0.00558 99 2PY 0.00031 0.00002 0.00102 -0.00018 -0.00100 100 2PZ 0.00212 -0.00305 -0.00188 0.00386 0.00279 101 3S -0.00021 0.00312 0.00158 0.00081 -0.00043 102 3PX -0.00148 0.00273 0.00378 -0.00409 -0.00500 103 3PY -0.00024 0.00039 0.00109 -0.00086 -0.00182 104 3PZ 0.00062 -0.00309 -0.00266 0.00169 0.00277 105 4XX 0.00003 -0.00001 -0.00003 0.00021 0.00004 106 4YY 0.00011 -0.00007 0.00006 0.00009 0.00001 107 4ZZ -0.00020 -0.00014 0.00002 -0.00039 0.00004 108 4XY 0.00004 0.00014 -0.00001 0.00013 0.00004 109 4XZ 0.00005 -0.00002 -0.00002 0.00010 0.00007 110 4YZ 0.00003 0.00000 0.00002 -0.00001 -0.00005 111 11 C 1S -0.00012 -0.00036 -0.00025 -0.00011 0.00010 112 2S 0.00013 0.00064 0.00066 -0.00006 -0.00081 113 2PX -0.00028 0.00331 0.00046 -0.00001 0.00019 114 2PY -0.00068 -0.00033 -0.00016 -0.00046 -0.00012 115 2PZ 0.00074 -0.00241 -0.00091 0.00049 0.00102 116 3S 0.00014 0.00075 -0.00037 0.00213 0.00024 117 3PX -0.00007 0.00279 0.00128 0.00010 -0.00057 118 3PY -0.00066 -0.00001 0.00022 -0.00091 -0.00083 119 3PZ 0.00066 -0.00198 -0.00035 -0.00080 0.00080 120 4XX 0.00001 -0.00003 0.00008 -0.00003 -0.00008 121 4YY -0.00002 0.00000 0.00010 -0.00008 -0.00011 122 4ZZ 0.00000 -0.00008 -0.00027 0.00007 0.00030 123 4XY 0.00011 -0.00011 -0.00032 0.00031 0.00035 124 4XZ -0.00005 0.00005 0.00014 -0.00004 -0.00021 125 4YZ -0.00007 0.00006 0.00003 -0.00014 -0.00004 126 12 C 1S -0.00003 -0.00020 0.00027 -0.00015 -0.00060 127 2S 0.00006 0.00083 -0.00019 0.00054 0.00045 128 2PX 0.00072 -0.00088 -0.00551 0.00236 0.00615 129 2PY -0.00006 -0.00047 0.00271 -0.00128 -0.00231 130 2PZ -0.00095 0.00057 0.00400 -0.00226 -0.00476 131 3S 0.00123 -0.00076 -0.00059 -0.00073 0.00289 132 3PX 0.00045 -0.00013 -0.00346 0.00248 0.00441 133 3PY -0.00033 0.00093 0.00129 0.00088 -0.00186 134 3PZ -0.00030 0.00042 0.00332 -0.00206 -0.00376 135 4XX 0.00005 0.00005 -0.00015 0.00011 0.00021 136 4YY -0.00002 0.00000 0.00012 -0.00004 -0.00009 137 4ZZ -0.00004 -0.00006 -0.00007 0.00004 -0.00005 138 4XY -0.00004 0.00007 0.00012 0.00008 -0.00015 139 4XZ -0.00006 0.00024 0.00029 -0.00002 -0.00019 140 4YZ 0.00005 -0.00010 -0.00014 -0.00001 0.00015 141 13 C 1S 0.00005 -0.00042 -0.00009 -0.00026 0.00024 142 2S 0.00020 0.00080 0.00063 0.00038 -0.00045 143 2PX -0.00046 0.00089 0.00113 0.00026 -0.00107 144 2PY -0.00042 0.00004 0.00033 -0.00050 0.00041 145 2PZ 0.00058 0.00082 -0.00012 0.00017 -0.00006 146 3S -0.00023 0.00227 0.00085 0.00295 -0.00158 147 3PX -0.00082 0.00035 0.00020 0.00043 -0.00078 148 3PY -0.00025 0.00040 0.00109 -0.00112 -0.00020 149 3PZ 0.00007 0.00076 0.00024 0.00057 -0.00040 150 4XX 0.00008 -0.00007 -0.00033 0.00008 0.00038 151 4YY -0.00002 0.00003 0.00014 -0.00004 -0.00016 152 4ZZ -0.00005 0.00003 0.00022 -0.00007 -0.00021 153 4XY 0.00003 0.00005 0.00006 0.00001 -0.00002 154 4XZ -0.00004 0.00008 0.00009 0.00002 -0.00009 155 4YZ 0.00004 0.00003 0.00005 0.00001 -0.00008 156 14 C 1S 0.00003 -0.00032 -0.00010 -0.00010 0.00075 157 2S -0.00076 0.00012 0.00024 0.00035 -0.00130 158 2PX -0.00126 -0.00062 0.00063 -0.00038 -0.00159 159 2PY 0.00030 0.00029 0.00025 -0.00019 -0.00034 160 2PZ -0.00030 0.00021 0.00059 -0.00093 0.00031 161 3S 0.00047 0.00214 0.00222 -0.00141 -0.00416 162 3PX 0.00041 -0.00022 0.00031 -0.00066 -0.00025 163 3PY 0.00001 -0.00034 0.00054 -0.00089 0.00072 164 3PZ 0.00010 0.00137 0.00074 0.00065 -0.00018 165 4XX -0.00013 -0.00006 0.00006 -0.00040 0.00007 166 4YY 0.00009 0.00006 0.00005 0.00014 -0.00009 167 4ZZ 0.00004 0.00009 -0.00009 0.00034 0.00003 168 4XY -0.00001 0.00005 -0.00003 0.00001 0.00006 169 4XZ -0.00004 0.00003 0.00002 -0.00001 -0.00011 170 4YZ -0.00004 0.00000 -0.00004 -0.00003 0.00003 171 15 C 1S 0.00006 -0.00038 -0.00076 0.00155 0.00080 172 2S -0.00097 0.00006 0.00191 -0.00359 -0.00199 173 2PX -0.00261 -0.00011 0.00197 -0.00756 -0.00155 174 2PY -0.00364 0.00048 -0.00134 -0.00316 0.00117 175 2PZ 0.00202 0.00240 -0.00200 0.00471 0.00146 176 3S -0.00320 -0.00356 0.00020 -0.00508 -0.00151 177 3PX -0.00165 0.00000 0.00137 -0.00541 -0.00258 178 3PY -0.00156 -0.00192 -0.00192 -0.00253 0.00042 179 3PZ 0.00230 0.00164 -0.00151 0.00376 -0.00004 180 4XX -0.00014 0.00018 -0.00004 0.00010 -0.00006 181 4YY 0.00019 -0.00001 0.00009 0.00003 -0.00009 182 4ZZ 0.00003 -0.00001 -0.00015 0.00020 0.00034 183 4XY -0.00005 0.00000 -0.00002 -0.00020 0.00001 184 4XZ -0.00007 0.00013 0.00020 -0.00020 -0.00043 185 4YZ 0.00002 0.00014 0.00001 0.00009 -0.00004 186 16 H 1S 0.00015 -0.00011 0.00119 -0.00046 -0.00070 187 2S -0.00003 -0.00053 0.00162 -0.00140 -0.00140 188 3PX 0.00000 -0.00002 -0.00017 0.00010 0.00017 189 3PY -0.00001 0.00001 0.00002 0.00000 -0.00005 190 3PZ -0.00001 0.00000 0.00009 -0.00006 -0.00010 191 17 H 1S 0.00006 -0.00005 -0.00048 0.00018 0.00053 192 2S -0.00011 -0.00028 -0.00121 0.00043 0.00107 193 3PX -0.00001 0.00008 0.00002 0.00001 -0.00002 194 3PY -0.00001 -0.00001 0.00001 -0.00001 0.00000 195 3PZ 0.00000 -0.00006 -0.00003 0.00000 0.00002 196 18 H 1S -0.00012 -0.00047 0.00007 -0.00032 0.00028 197 2S -0.00006 -0.00032 0.00030 -0.00055 -0.00018 198 3PX -0.00007 0.00006 0.00014 -0.00017 -0.00015 199 3PY 0.00001 0.00000 0.00002 -0.00001 -0.00001 200 3PZ 0.00003 -0.00009 -0.00006 0.00007 0.00009 201 19 H 1S 0.00176 -0.00054 0.00181 -0.00029 -0.00182 202 2S 0.00269 -0.00058 0.00038 0.00075 -0.00153 203 3PX -0.00008 0.00001 0.00002 -0.00016 -0.00001 204 3PY 0.00003 -0.00003 0.00007 -0.00012 -0.00011 205 3PZ 0.00005 0.00003 -0.00003 0.00010 0.00002 206 20 H 1S -0.00002 0.00009 -0.00002 -0.00094 0.00073 207 2S -0.00007 -0.00115 -0.00049 -0.00250 0.00209 208 3PX 0.00000 -0.00001 -0.00001 0.00003 0.00001 209 3PY 0.00001 -0.00001 -0.00001 -0.00004 0.00001 210 3PZ 0.00000 -0.00001 0.00000 0.00004 0.00000 211 21 H 1S -0.00003 0.00018 -0.00051 0.00148 -0.00031 212 2S 0.00049 0.00084 -0.00068 0.00278 0.00080 213 3PX -0.00004 -0.00001 0.00004 0.00001 0.00001 214 3PY 0.00001 0.00001 -0.00001 0.00004 -0.00004 215 3PZ -0.00002 -0.00001 0.00000 0.00001 -0.00003 216 22 H 1S 0.00044 -0.00033 -0.00133 0.00026 0.00137 217 2S 0.00029 -0.00152 -0.00309 0.00025 0.00278 218 3PX 0.00000 0.00001 0.00002 -0.00001 -0.00003 219 3PY -0.00002 0.00001 0.00004 0.00000 -0.00004 220 3PZ 0.00001 0.00002 0.00004 -0.00002 -0.00004 221 23 H 1S -0.00058 -0.00001 0.00086 -0.00029 -0.00066 222 2S -0.00083 -0.00010 0.00118 -0.00058 -0.00118 223 3PX 0.00002 0.00002 0.00000 0.00000 -0.00002 224 3PY -0.00001 0.00000 -0.00002 -0.00001 0.00002 225 3PZ -0.00001 0.00001 0.00001 0.00001 0.00001 16 17 18 19 20 16 2 O 1S 2.07632 17 2S -0.17838 0.50195 18 2PX -0.01192 0.02554 0.62786 19 2PY 0.03962 -0.07543 -0.02437 0.65631 20 2PZ -0.00484 0.00411 -0.14153 -0.03818 0.73492 21 3S -0.25233 0.60527 0.05185 -0.21193 0.05365 22 3PX -0.00803 0.01666 0.39179 -0.03246 -0.15827 23 3PY 0.02448 -0.04701 -0.03200 0.42431 -0.03295 24 3PZ -0.00394 0.00346 -0.14457 -0.04234 0.49144 25 4XX -0.01528 -0.00254 -0.01327 -0.00440 0.00310 26 4YY -0.01245 -0.00872 0.00204 0.03971 -0.00206 27 4ZZ -0.01291 -0.00760 0.00444 -0.00529 -0.00749 28 4XY -0.00151 0.00334 0.02692 -0.00737 -0.00426 29 4XZ -0.00391 0.00831 -0.00232 0.00158 -0.00762 30 4YZ -0.00139 0.00284 -0.00384 -0.00261 0.02924 31 3 C 1S 0.00268 -0.00412 -0.02549 -0.05655 -0.02095 32 2S -0.00100 -0.00134 0.05210 0.12462 0.04319 33 2PX 0.01609 -0.03850 -0.06589 -0.15347 -0.05123 34 2PY 0.02587 -0.06105 -0.13404 -0.21676 -0.12522 35 2PZ 0.01312 -0.03111 -0.05339 -0.13260 -0.05209 36 3S 0.03058 -0.07705 0.03053 0.09395 0.01384 37 3PX -0.00388 0.00915 -0.00091 -0.05419 -0.04894 38 3PY 0.00221 -0.00175 -0.05420 -0.02066 -0.05567 39 3PZ -0.00315 0.00689 -0.05482 -0.04799 0.03580 40 4XX 0.00241 -0.00469 -0.02206 0.00166 0.00900 41 4YY -0.00582 0.01410 0.01426 -0.00328 0.01399 42 4ZZ 0.00258 -0.00474 0.00449 -0.00148 -0.02551 43 4XY -0.00406 0.00965 -0.00390 0.02044 0.01712 44 4XZ -0.00185 0.00443 0.00264 0.01342 -0.00355 45 4YZ -0.00386 0.00933 0.01683 0.01892 -0.01053 46 4 C 1S -0.00135 0.00586 -0.00820 0.02276 -0.00061 47 2S 0.00471 -0.01401 0.01873 -0.05423 0.00286 48 2PX 0.00818 -0.02115 -0.04385 -0.02917 0.03374 49 2PY -0.00188 0.01638 -0.03820 0.05651 -0.04361 50 2PZ 0.00535 -0.00841 0.02803 -0.00926 -0.05345 51 3S -0.02370 0.04878 0.02768 -0.13141 -0.00274 52 3PX 0.00160 -0.00323 -0.04588 0.01666 0.03454 53 3PY 0.00871 -0.01457 -0.00910 0.07102 -0.03160 54 3PZ -0.00270 0.01039 0.00377 0.02555 -0.04233 55 4XX 0.00005 0.00016 0.00226 -0.00137 -0.00213 56 4YY -0.00129 0.00199 -0.00384 0.00527 -0.00190 57 4ZZ -0.00039 0.00093 -0.00273 0.00038 0.00343 58 4XY 0.00027 -0.00031 0.00707 -0.00421 0.00369 59 4XZ 0.00012 -0.00037 -0.00030 -0.00111 0.00216 60 4YZ 0.00039 -0.00079 0.00547 -0.00317 0.00277 61 5 H 1S 0.00859 -0.02004 0.01804 -0.01376 -0.07281 62 2S 0.00370 -0.00798 0.05844 -0.03340 -0.14383 63 3PX 0.00037 -0.00084 -0.00023 -0.00185 -0.00245 64 3PY 0.00023 -0.00045 -0.00018 -0.00281 -0.00411 65 3PZ 0.00052 -0.00073 -0.00160 -0.00193 -0.00064 66 6 H 1S 0.01006 -0.02472 -0.05959 -0.01575 0.03315 67 2S 0.00514 -0.01391 -0.10736 -0.03877 0.08490 68 3PX 0.00057 -0.00084 -0.00135 -0.00221 -0.00136 69 3PY 0.00032 -0.00066 -0.00367 -0.00301 0.00059 70 3PZ 0.00033 -0.00084 -0.00145 -0.00181 -0.00005 71 7 O 1S 0.00097 -0.00181 -0.00682 0.01026 -0.00704 72 2S -0.00181 0.00436 0.01289 -0.02669 0.01207 73 2PX -0.00682 0.01289 -0.01206 0.00271 -0.00611 74 2PY -0.01026 0.02669 -0.00271 0.13350 -0.00477 75 2PZ -0.00704 0.01208 -0.00611 0.00478 0.00063 76 3S -0.01211 0.02499 0.05246 -0.05500 0.05401 77 3PX -0.00910 0.01976 -0.00902 0.00105 0.00352 78 3PY -0.00401 0.01103 -0.00486 0.10292 -0.00934 79 3PZ -0.00802 0.01524 -0.00118 0.00073 0.00933 80 4XX 0.00030 -0.00036 -0.00278 -0.00302 -0.00171 81 4YY 0.00032 -0.00108 0.00072 0.00231 0.00043 82 4ZZ -0.00010 0.00043 -0.00117 -0.00174 -0.00358 83 4XY 0.00087 -0.00204 0.00023 -0.00301 0.00023 84 4XZ 0.00018 -0.00060 -0.00079 -0.00316 -0.00100 85 4YZ 0.00063 -0.00138 -0.00006 -0.00153 -0.00044 86 8 H 1S -0.00255 0.00796 -0.02587 0.02162 -0.00716 87 2S -0.00170 0.00619 -0.04537 0.04618 -0.00181 88 3PX 0.00022 -0.00065 -0.00077 -0.00100 0.00131 89 3PY -0.00008 0.00020 -0.00052 0.00058 -0.00155 90 3PZ 0.00019 -0.00012 0.00088 0.00048 -0.00172 91 9 H 1S 0.01342 -0.02912 0.01192 0.01602 0.04410 92 2S 0.01437 -0.02996 0.01288 0.02116 0.07711 93 3PX -0.00075 0.00158 -0.00361 0.00121 -0.00218 94 3PY 0.00003 -0.00049 0.00123 -0.00132 0.00118 95 3PZ -0.00043 0.00084 -0.00167 0.00035 -0.00259 96 10 C 1S -0.00036 0.00144 -0.00145 0.00062 -0.00077 97 2S 0.00196 -0.00345 0.01415 0.00117 -0.01557 98 2PX 0.00493 -0.01296 0.02663 -0.00376 -0.01306 99 2PY -0.00052 0.00178 -0.00207 -0.00523 0.00622 100 2PZ -0.00288 0.00421 -0.01624 0.00399 0.00077 101 3S 0.00486 -0.01344 -0.02742 0.00754 0.05899 102 3PX 0.00069 -0.00332 0.01051 -0.01004 0.00548 103 3PY -0.00046 -0.00012 -0.00385 -0.00185 0.01097 104 3PZ -0.00274 0.00748 0.01163 0.00906 -0.04198 105 4XX -0.00014 0.00053 -0.00271 0.00040 0.00194 106 4YY 0.00025 -0.00032 0.00058 0.00073 -0.00116 107 4ZZ 0.00060 -0.00111 0.00391 0.00122 -0.00511 108 4XY -0.00004 0.00015 -0.00198 -0.00011 0.00237 109 4XZ -0.00002 -0.00008 0.00002 -0.00032 -0.00018 110 4YZ -0.00001 0.00018 0.00036 -0.00018 0.00012 111 11 C 1S 0.00033 0.00026 0.00111 0.00055 -0.00242 112 2S -0.00022 -0.00063 -0.00240 -0.00148 0.00419 113 2PX 0.00088 -0.00091 -0.02188 -0.00699 0.03228 114 2PY -0.00028 -0.00109 0.00002 0.00370 -0.00293 115 2PZ -0.00030 0.00182 0.01268 0.00155 -0.01577 116 3S -0.00420 0.01250 -0.00797 0.00412 -0.00496 117 3PX 0.00105 -0.00215 -0.01943 -0.00540 0.03448 118 3PY 0.00010 -0.00166 0.00122 0.00363 0.00075 119 3PZ 0.00240 -0.00607 0.01615 -0.00176 -0.01239 120 4XX 0.00013 -0.00048 -0.00006 0.00006 -0.00035 121 4YY 0.00003 -0.00015 0.00062 -0.00049 -0.00044 122 4ZZ -0.00003 0.00009 0.00000 0.00048 -0.00150 123 4XY -0.00032 0.00082 -0.00144 0.00013 0.00071 124 4XZ -0.00006 0.00004 -0.00008 -0.00001 0.00015 125 4YZ 0.00017 -0.00022 0.00105 0.00001 -0.00067 126 12 C 1S -0.00021 -0.00003 0.00135 0.00002 -0.00015 127 2S -0.00114 0.00177 -0.00860 0.00047 0.00586 128 2PX -0.00178 0.00675 -0.00714 0.00414 -0.00810 129 2PY 0.00108 -0.00290 0.00748 -0.00762 0.00595 130 2PZ 0.00056 -0.00524 0.00548 -0.00333 0.00556 131 3S 0.00683 -0.01659 0.01249 -0.01152 -0.00952 132 3PX -0.00075 0.00331 -0.01176 0.00623 0.00389 133 3PY -0.00327 0.00733 -0.01469 -0.00186 0.01326 134 3PZ 0.00083 -0.00524 0.00687 -0.00695 0.01333 135 4XX -0.00009 0.00031 -0.00068 0.00022 0.00003 136 4YY -0.00009 0.00013 -0.00026 -0.00073 0.00117 137 4ZZ -0.00017 0.00039 0.00015 0.00069 -0.00082 138 4XY -0.00010 0.00021 -0.00119 0.00058 0.00062 139 4XZ 0.00010 -0.00038 -0.00186 -0.00079 0.00322 140 4YZ 0.00001 0.00006 0.00075 -0.00011 -0.00082 141 13 C 1S 0.00003 0.00016 0.00446 -0.00090 -0.00384 142 2S 0.00069 -0.00154 -0.00818 -0.00107 0.00819 143 2PX 0.00040 -0.00134 -0.00954 0.00084 0.00857 144 2PY 0.00026 -0.00006 0.00576 -0.00276 -0.00257 145 2PZ -0.00047 0.00068 -0.00511 0.00174 0.00623 146 3S -0.00449 0.01085 -0.04223 0.01330 0.03610 147 3PX -0.00141 0.00389 -0.00563 0.01003 0.00141 148 3PY 0.00198 -0.00521 0.00620 -0.00826 0.00597 149 3PZ -0.00026 0.00042 -0.00631 0.00592 0.00367 150 4XX -0.00010 0.00035 0.00051 -0.00006 -0.00079 151 4YY 0.00001 -0.00012 -0.00046 -0.00021 0.00035 152 4ZZ 0.00006 -0.00026 -0.00014 -0.00043 0.00049 153 4XY 0.00019 -0.00041 0.00047 -0.00005 0.00012 154 4XZ -0.00001 -0.00004 -0.00074 0.00021 0.00044 155 4YZ -0.00004 -0.00002 -0.00019 -0.00009 0.00048 156 14 C 1S 0.00058 -0.00198 0.00401 0.00158 -0.00058 157 2S -0.00194 0.00411 -0.01319 0.00317 -0.00048 158 2PX -0.00428 0.00746 -0.02017 -0.00010 0.00673 159 2PY 0.00133 -0.00306 0.00288 0.00231 0.00119 160 2PZ 0.00129 -0.00140 0.00129 -0.00323 0.00940 161 3S -0.00138 -0.00414 -0.02068 -0.04307 0.04401 162 3PX -0.00090 -0.00165 0.00077 -0.01773 0.01348 163 3PY 0.00422 -0.00917 0.01647 0.00352 -0.00697 164 3PZ -0.00003 -0.00024 -0.02179 -0.00687 0.03837 165 4XX 0.00049 -0.00087 0.00436 0.00054 -0.00267 166 4YY -0.00003 0.00018 -0.00198 0.00050 0.00140 167 4ZZ -0.00031 0.00082 -0.00386 0.00052 0.00256 168 4XY 0.00018 -0.00029 0.00035 0.00010 -0.00009 169 4XZ -0.00017 0.00025 -0.00143 -0.00040 0.00071 170 4YZ 0.00008 -0.00016 0.00067 0.00046 -0.00128 171 15 C 1S -0.00081 0.00240 -0.01184 -0.00213 0.01177 172 2S 0.00345 -0.00677 0.02166 0.00266 -0.01629 173 2PX 0.00883 -0.01852 0.07650 0.00695 -0.06906 174 2PY 0.00059 -0.00059 0.01703 -0.00379 -0.02021 175 2PZ -0.00201 0.00604 -0.03515 -0.00328 0.04099 176 3S -0.00133 0.00948 0.07075 0.03666 -0.12238 177 3PX 0.00028 -0.00219 0.05002 -0.01279 -0.04074 178 3PY -0.00518 0.01329 0.03501 -0.00861 -0.05980 179 3PZ -0.00606 0.01133 -0.04401 -0.02305 0.05616 180 4XX -0.00013 0.00043 -0.00492 -0.00059 0.00350 181 4YY 0.00040 -0.00082 0.00075 0.00056 0.00025 182 4ZZ 0.00013 -0.00027 -0.00018 0.00009 0.00119 183 4XY 0.00013 -0.00034 0.00162 -0.00003 -0.00078 184 4XZ -0.00013 0.00022 0.00082 -0.00002 -0.00142 185 4YZ -0.00008 0.00022 -0.00059 -0.00030 0.00058 186 16 H 1S 0.00050 -0.00139 0.00158 -0.00493 0.00593 187 2S 0.00106 -0.00286 0.01146 -0.00106 0.00058 188 3PX -0.00009 0.00033 -0.00049 0.00060 -0.00038 189 3PY 0.00000 -0.00002 -0.00021 -0.00011 0.00015 190 3PZ 0.00003 -0.00012 0.00030 -0.00023 0.00002 191 17 H 1S -0.00030 0.00089 -0.00076 -0.00020 0.00077 192 2S -0.00067 0.00238 0.00144 0.00272 -0.00893 193 3PX 0.00001 -0.00006 -0.00073 -0.00024 0.00071 194 3PY 0.00003 -0.00005 0.00014 0.00008 -0.00014 195 3PZ -0.00002 0.00010 0.00048 0.00012 -0.00071 196 18 H 1S 0.00092 -0.00364 0.00784 0.00312 -0.01457 197 2S -0.00023 -0.00173 0.00102 -0.00445 0.00131 198 3PX 0.00020 -0.00037 0.00085 -0.00013 -0.00057 199 3PY 0.00000 -0.00004 0.00009 -0.00022 -0.00001 200 3PZ -0.00001 0.00001 -0.00010 0.00022 -0.00032 201 19 H 1S 0.00145 -0.00301 0.00835 0.00399 -0.00410 202 2S -0.00447 0.00956 -0.00196 -0.01952 0.00717 203 3PX 0.00029 -0.00046 0.00123 -0.00022 -0.00138 204 3PY -0.00009 0.00019 0.00086 -0.00059 -0.00065 205 3PZ -0.00001 0.00013 -0.00074 0.00030 0.00064 206 20 H 1S 0.00283 -0.00482 0.02064 -0.00026 -0.01208 207 2S 0.00446 -0.00847 0.05143 -0.00143 -0.03537 208 3PX -0.00003 0.00008 -0.00017 -0.00014 0.00003 209 3PY 0.00003 -0.00007 0.00077 -0.00003 -0.00062 210 3PZ -0.00007 0.00021 -0.00067 0.00013 0.00051 211 21 H 1S -0.00245 0.00448 -0.01520 0.00172 0.00380 212 2S -0.00143 0.00227 -0.02775 0.00430 0.02767 213 3PX -0.00007 0.00017 -0.00027 0.00043 0.00041 214 3PY -0.00011 0.00019 -0.00052 -0.00003 0.00037 215 3PZ -0.00005 0.00003 -0.00022 0.00007 -0.00019 216 22 H 1S -0.00080 0.00243 0.00212 0.00020 -0.00375 217 2S -0.00201 0.00593 0.01239 0.00421 -0.02085 218 3PX 0.00000 0.00000 0.00004 -0.00001 0.00001 219 3PY -0.00004 0.00009 -0.00025 -0.00003 0.00011 220 3PZ 0.00002 -0.00010 -0.00007 -0.00018 0.00032 221 23 H 1S 0.00079 -0.00163 0.00115 -0.00124 -0.00057 222 2S 0.00088 -0.00202 0.00517 0.00150 -0.00542 223 3PX 0.00002 -0.00008 -0.00009 -0.00013 0.00026 224 3PY -0.00002 0.00009 0.00008 0.00013 -0.00033 225 3PZ 0.00003 -0.00004 -0.00003 0.00003 -0.00004 21 22 23 24 25 21 3S 0.77961 22 3PX 0.03073 0.25487 23 3PY -0.13358 -0.02962 0.27598 24 3PZ 0.03966 -0.13663 -0.03158 0.33665 25 4XX -0.00389 -0.00772 -0.00234 0.00287 0.00096 26 4YY -0.01795 0.00012 0.02531 -0.00283 -0.00027 27 4ZZ -0.00874 0.00341 -0.00348 -0.00491 0.00003 28 4XY 0.00510 0.01651 -0.00544 -0.00478 -0.00039 29 4XZ 0.00822 -0.00086 0.00134 -0.00464 0.00006 30 4YZ 0.00462 -0.00495 -0.00200 0.01884 0.00015 31 3 C 1S 0.02125 -0.00750 -0.03424 -0.00567 0.00014 32 2S -0.05095 0.01733 0.07528 0.01285 -0.00097 33 2PX -0.03057 -0.04100 -0.09278 -0.01497 0.00997 34 2PY -0.03601 -0.05910 -0.13581 -0.06221 0.00207 35 2PZ -0.02427 -0.01570 -0.08038 -0.04096 -0.00016 36 3S -0.13471 0.00881 0.05721 -0.00553 0.00086 37 3PX 0.01535 0.00310 -0.03213 -0.02890 0.00288 38 3PY 0.00498 -0.02625 -0.01044 -0.03021 0.00032 39 3PZ 0.01690 -0.03256 -0.02809 0.02533 0.00070 40 4XX -0.00706 -0.01459 0.00137 0.00838 0.00077 41 4YY 0.02243 0.00794 -0.00233 0.00881 -0.00060 42 4ZZ -0.00790 0.00550 -0.00087 -0.01792 -0.00025 43 4XY 0.00870 -0.00514 0.01322 0.01067 0.00003 44 4XZ 0.00246 0.00174 0.00829 -0.00297 -0.00046 45 4YZ 0.00788 0.01053 0.01220 -0.00884 -0.00037 46 4 C 1S -0.00517 -0.00625 0.01382 -0.00029 0.00033 47 2S -0.00286 0.01454 -0.03681 0.00072 0.00000 48 2PX -0.04579 -0.03654 -0.02590 0.03681 -0.00184 49 2PY -0.02369 -0.02318 0.03979 -0.03518 0.00342 50 2PZ -0.04223 0.03317 -0.00693 -0.05139 0.00417 51 3S 0.08996 0.02000 -0.08595 -0.00721 0.00025 52 3PX -0.01213 -0.03780 0.00802 0.03271 -0.00099 53 3PY -0.03930 -0.00361 0.04866 -0.02521 0.00157 54 3PZ -0.00622 0.01046 0.01802 -0.03863 0.00265 55 4XX -0.00284 0.00142 -0.00135 -0.00192 -0.00005 56 4YY 0.00306 -0.00199 0.00401 -0.00080 0.00015 57 4ZZ 0.00116 -0.00209 0.00030 0.00275 -0.00001 58 4XY -0.00050 0.00486 -0.00257 0.00118 0.00036 59 4XZ -0.00197 0.00004 -0.00090 0.00129 0.00006 60 4YZ -0.00032 0.00269 -0.00220 0.00256 -0.00018 61 5 H 1S -0.04237 0.02132 -0.00871 -0.06198 -0.00189 62 2S -0.02102 0.05356 -0.02199 -0.10766 -0.00286 63 3PX -0.00115 0.00004 -0.00106 -0.00167 0.00013 64 3PY -0.00011 0.00044 -0.00175 -0.00254 -0.00001 65 3PZ 0.00030 -0.00084 -0.00114 0.00024 0.00011 66 6 H 1S -0.04200 -0.04871 -0.00894 0.03304 0.00643 67 2S -0.01386 -0.07985 -0.02311 0.07488 0.00619 68 3PX 0.00013 -0.00022 -0.00133 -0.00081 -0.00011 69 3PY -0.00019 -0.00220 -0.00188 0.00079 0.00006 70 3PZ -0.00117 -0.00093 -0.00110 0.00001 0.00009 71 7 O 1S -0.01211 -0.00910 0.00401 -0.00801 0.00030 72 2S 0.02499 0.01976 -0.01103 0.01524 -0.00036 73 2PX 0.05246 -0.00902 0.00486 -0.00118 -0.00278 74 2PY 0.05500 -0.00104 0.10292 -0.00072 0.00302 75 2PZ 0.05403 0.00352 0.00935 0.00933 -0.00171 76 3S 0.07686 0.04436 -0.02605 0.04499 -0.00097 77 3PX 0.04436 -0.00682 0.00261 0.00206 -0.00135 78 3PY 0.02605 -0.00261 0.07710 -0.00423 0.00166 79 3PZ 0.04500 0.00206 0.00424 0.01409 -0.00110 80 4XX -0.00097 -0.00135 -0.00166 -0.00110 0.00045 81 4YY -0.00457 -0.00002 0.00040 -0.00041 -0.00028 82 4ZZ 0.00051 -0.00058 -0.00105 -0.00236 -0.00002 83 4XY -0.00312 0.00054 -0.00232 0.00006 -0.00004 84 4XZ -0.00063 -0.00023 -0.00196 -0.00053 0.00004 85 4YZ -0.00236 -0.00052 -0.00136 -0.00001 0.00002 86 8 H 1S 0.01239 -0.01784 0.01633 -0.00361 0.00011 87 2S 0.00275 -0.02979 0.03199 0.00110 0.00044 88 3PX -0.00069 -0.00078 -0.00075 0.00122 -0.00005 89 3PY -0.00087 -0.00003 0.00037 -0.00124 0.00008 90 3PZ -0.00059 0.00075 0.00039 -0.00149 0.00007 91 9 H 1S -0.06589 0.00043 0.00981 0.03235 0.00289 92 2S -0.05832 -0.00547 0.01098 0.05429 0.00065 93 3PX 0.00116 -0.00235 0.00087 -0.00059 -0.00004 94 3PY -0.00057 0.00056 -0.00090 0.00115 0.00001 95 3PZ -0.00076 -0.00042 0.00041 -0.00186 0.00031 96 10 C 1S -0.00226 -0.00006 -0.00029 -0.00076 0.00019 97 2S -0.00892 0.00980 -0.00097 -0.00911 -0.00043 98 2PX -0.02451 0.01831 -0.01034 -0.00551 0.00021 99 2PY -0.00101 -0.00127 -0.00489 0.00464 0.00045 100 2PZ 0.02674 -0.01522 0.01040 -0.00458 -0.00003 101 3S -0.01326 -0.02330 0.00457 0.03992 0.00075 102 3PX -0.00978 0.00662 -0.01277 0.00911 -0.00021 103 3PY -0.00044 -0.00241 -0.00200 0.00691 0.00038 104 3PZ 0.01022 0.01072 0.00939 -0.03217 -0.00007 105 4XX 0.00097 -0.00205 0.00041 0.00150 -0.00003 106 4YY -0.00018 0.00019 0.00056 -0.00058 -0.00010 107 4ZZ -0.00231 0.00332 0.00071 -0.00423 0.00012 108 4XY -0.00015 -0.00178 -0.00044 0.00242 -0.00014 109 4XZ 0.00085 -0.00045 -0.00009 0.00018 -0.00016 110 4YZ -0.00069 0.00069 -0.00013 0.00008 0.00005 111 11 C 1S -0.00479 0.00164 -0.00127 -0.00280 0.00058 112 2S 0.00583 -0.00403 0.00034 0.00375 -0.00030 113 2PX -0.01147 -0.02152 -0.01418 0.03566 -0.00174 114 2PY 0.00727 -0.00011 0.00538 -0.00408 -0.00012 115 2PZ -0.00461 0.01643 0.00356 -0.01656 0.00131 116 3S 0.01468 -0.00496 0.00471 0.00011 -0.00025 117 3PX -0.00357 -0.02078 -0.00973 0.03453 -0.00172 118 3PY 0.00024 0.00186 0.00340 -0.00220 0.00051 119 3PZ -0.00658 0.01433 0.00109 -0.01559 0.00097 120 4XX -0.00075 0.00015 0.00007 -0.00030 0.00000 121 4YY -0.00065 0.00052 -0.00051 -0.00026 0.00000 122 4ZZ -0.00026 0.00001 0.00028 -0.00111 -0.00001 123 4XY 0.00115 -0.00100 0.00034 0.00042 0.00000 124 4XZ 0.00045 -0.00013 0.00014 0.00021 -0.00003 125 4YZ -0.00150 0.00105 -0.00032 -0.00034 0.00003 126 12 C 1S 0.00270 0.00095 0.00058 -0.00081 0.00025 127 2S 0.00598 -0.00925 0.00093 0.00655 -0.00072 128 2PX 0.00560 -0.00808 0.00045 -0.00565 -0.00034 129 2PY -0.00739 0.00767 -0.00710 0.00369 0.00023 130 2PZ 0.01232 0.00113 0.00133 0.00141 -0.00014 131 3S -0.01784 0.00425 -0.00869 -0.00781 -0.00103 132 3PX 0.00356 -0.01185 0.00329 0.00512 -0.00054 133 3PY 0.00779 -0.00927 -0.00100 0.01162 0.00017 134 3PZ 0.00798 0.00286 -0.00250 0.00831 -0.00003 135 4XX -0.00027 -0.00028 0.00004 0.00009 0.00006 136 4YY -0.00019 -0.00017 -0.00072 0.00087 0.00001 137 4ZZ 0.00072 0.00039 0.00081 -0.00095 0.00007 138 4XY 0.00024 -0.00086 0.00053 0.00056 -0.00002 139 4XZ -0.00038 -0.00187 -0.00087 0.00313 -0.00016 140 4YZ -0.00036 0.00074 -0.00014 -0.00069 0.00003 141 13 C 1S -0.00062 0.00406 -0.00049 -0.00388 0.00025 142 2S -0.00520 -0.00635 -0.00155 0.00881 -0.00036 143 2PX -0.00500 -0.00721 0.00127 0.00990 -0.00050 144 2PY -0.00368 0.00674 -0.00192 -0.00195 0.00043 145 2PZ 0.00403 -0.00562 0.00073 0.00555 -0.00037 146 3S 0.01425 -0.03375 0.00891 0.03536 -0.00103 147 3PX 0.00309 -0.00356 0.00758 0.00262 -0.00015 148 3PY -0.00640 0.00469 -0.00633 0.00448 0.00019 149 3PZ 0.00244 -0.00538 0.00433 0.00425 -0.00018 150 4XX 0.00026 0.00037 -0.00013 -0.00074 0.00003 151 4YY -0.00003 -0.00041 -0.00024 0.00037 -0.00003 152 4ZZ -0.00004 0.00001 -0.00010 0.00032 0.00003 153 4XY -0.00142 0.00053 -0.00011 0.00028 0.00003 154 4XZ 0.00001 -0.00062 0.00021 0.00053 -0.00003 155 4YZ 0.00058 -0.00029 -0.00002 0.00033 -0.00004 156 14 C 1S -0.00048 0.00246 0.00157 -0.00163 -0.00001 157 2S 0.01208 -0.01150 0.00237 0.00097 -0.00070 158 2PX 0.03608 -0.02166 0.00254 0.00306 -0.00183 159 2PY -0.00801 0.00150 0.00059 0.00097 0.00004 160 2PZ -0.01350 0.00349 -0.00328 0.00896 0.00089 161 3S 0.01575 -0.02012 -0.02915 0.03426 -0.00074 162 3PX 0.01651 -0.00497 -0.01044 0.00764 -0.00109 163 3PY -0.01549 0.01200 0.00174 -0.00770 0.00026 164 3PZ -0.00247 -0.01634 -0.00469 0.02901 0.00070 165 4XX -0.00299 0.00386 0.00016 -0.00258 0.00026 166 4YY 0.00009 -0.00156 0.00030 0.00142 -0.00006 167 4ZZ 0.00190 -0.00307 0.00051 0.00221 -0.00011 168 4XY -0.00132 0.00050 -0.00002 0.00003 0.00006 169 4XZ 0.00118 -0.00124 -0.00021 0.00064 -0.00009 170 4YZ -0.00003 0.00044 0.00027 -0.00110 -0.00001 171 15 C 1S 0.00023 -0.00772 -0.00144 0.01003 0.00000 172 2S -0.01528 0.01856 0.00023 -0.01243 0.00005 173 2PX -0.05393 0.06752 -0.00019 -0.05906 0.00368 174 2PY -0.00614 0.01581 -0.00487 -0.01981 0.00144 175 2PZ 0.00399 -0.02848 -0.00346 0.04014 -0.00203 176 3S -0.01310 0.06084 0.02187 -0.08928 -0.00024 177 3PX -0.01448 0.04275 -0.01062 -0.03544 0.00213 178 3PY 0.00962 0.03029 -0.00703 -0.04468 0.00037 179 3PZ 0.02405 -0.03605 -0.01479 0.04846 -0.00144 180 4XX -0.00004 -0.00298 -0.00035 0.00245 0.00029 181 4YY -0.00080 0.00028 0.00031 0.00033 -0.00010 182 4ZZ 0.00057 -0.00052 0.00029 0.00049 -0.00002 183 4XY -0.00117 0.00149 -0.00024 -0.00080 0.00011 184 4XZ 0.00104 0.00017 -0.00034 -0.00037 -0.00026 185 4YZ -0.00039 -0.00040 -0.00034 0.00086 -0.00005 186 16 H 1S -0.00360 0.00095 -0.00495 0.00490 -0.00022 187 2S -0.00426 0.00873 -0.00219 -0.00008 -0.00003 188 3PX 0.00023 -0.00037 0.00039 -0.00028 0.00000 189 3PY -0.00002 -0.00011 -0.00004 0.00007 0.00002 190 3PZ 0.00016 0.00018 -0.00011 -0.00003 -0.00001 191 17 H 1S -0.00117 0.00079 -0.00017 0.00132 -0.00002 192 2S -0.00199 0.00366 0.00161 -0.00495 -0.00013 193 3PX -0.00029 -0.00071 -0.00040 0.00084 -0.00006 194 3PY 0.00005 0.00006 0.00009 -0.00015 0.00000 195 3PZ -0.00010 0.00048 0.00013 -0.00069 0.00004 196 18 H 1S 0.00417 0.00343 0.00373 -0.01199 -0.00020 197 2S 0.01006 -0.00194 -0.00069 -0.00235 0.00010 198 3PX -0.00093 0.00066 -0.00033 -0.00028 -0.00001 199 3PY 0.00010 0.00001 -0.00015 -0.00004 0.00001 200 3PZ 0.00007 -0.00002 0.00026 -0.00034 0.00001 201 19 H 1S -0.00567 0.00590 0.00294 -0.00080 -0.00068 202 2S 0.01547 -0.00235 -0.01235 0.00900 -0.00085 203 3PX -0.00128 0.00124 -0.00022 -0.00126 0.00012 204 3PY 0.00002 0.00079 -0.00040 -0.00049 0.00002 205 3PZ 0.00013 -0.00061 0.00018 0.00069 -0.00006 206 20 H 1S -0.02369 0.02022 -0.00192 -0.00866 0.00144 207 2S -0.03131 0.04404 -0.00251 -0.02996 0.00192 208 3PX 0.00006 -0.00012 -0.00009 0.00012 -0.00001 209 3PY -0.00041 0.00064 -0.00007 -0.00048 0.00002 210 3PZ 0.00038 -0.00053 0.00012 0.00044 -0.00001 211 21 H 1S 0.01867 -0.01445 0.00238 0.00267 -0.00108 212 2S 0.01525 -0.02482 0.00441 0.01997 -0.00096 213 3PX 0.00055 -0.00036 0.00034 0.00020 -0.00001 214 3PY 0.00053 -0.00045 0.00001 0.00029 -0.00002 215 3PZ 0.00046 -0.00025 0.00008 -0.00018 -0.00003 216 22 H 1S 0.00496 0.00120 -0.00058 -0.00411 0.00005 217 2S 0.00976 0.00955 0.00286 -0.01939 0.00017 218 3PX 0.00004 0.00003 -0.00001 0.00002 -0.00001 219 3PY 0.00021 -0.00017 0.00002 0.00011 -0.00001 220 3PZ -0.00005 -0.00007 -0.00011 0.00024 0.00000 221 23 H 1S -0.00577 0.00270 -0.00043 0.00007 0.00030 222 2S -0.00510 0.00639 0.00238 -0.00472 0.00060 223 3PX -0.00017 -0.00007 -0.00008 0.00024 0.00000 224 3PY -0.00003 0.00012 0.00007 -0.00025 0.00001 225 3PZ -0.00029 0.00004 0.00000 0.00003 0.00000 26 27 28 29 30 26 4YY 0.00281 27 4ZZ -0.00019 0.00073 28 4XY -0.00028 0.00026 0.00153 29 4XZ -0.00003 0.00006 -0.00008 0.00050 30 4YZ -0.00012 -0.00023 0.00005 -0.00026 0.00143 31 3 C 1S -0.00671 0.00059 -0.00332 -0.00135 -0.00332 32 2S 0.01234 -0.00140 0.00628 0.00194 0.00629 33 2PX -0.01191 0.00030 0.00233 0.00190 -0.00499 34 2PY -0.01006 0.00146 -0.00340 -0.00116 -0.00481 35 2PZ -0.01013 0.00844 -0.00401 0.00304 0.00272 36 3S 0.00947 0.00064 0.00452 0.00067 0.00424 37 3PX -0.00400 0.00005 0.00157 0.00148 -0.00255 38 3PY -0.00110 -0.00017 -0.00213 0.00025 -0.00226 39 3PZ -0.00371 0.00144 -0.00265 0.00120 0.00287 40 4XX -0.00001 -0.00042 -0.00089 -0.00009 -0.00003 41 4YY -0.00026 -0.00041 0.00054 -0.00027 0.00052 42 4ZZ -0.00014 0.00073 -0.00010 0.00026 -0.00087 43 4XY 0.00085 -0.00037 -0.00037 0.00017 0.00064 44 4XZ 0.00104 -0.00027 -0.00013 0.00001 -0.00017 45 4YZ 0.00086 -0.00009 0.00048 0.00031 -0.00040 46 4 C 1S 0.00128 0.00092 0.00084 0.00001 0.00072 47 2S -0.00200 -0.00101 -0.00177 0.00009 -0.00172 48 2PX -0.00105 0.00254 -0.00226 0.00060 -0.00159 49 2PY 0.00237 0.00258 0.00571 -0.00105 0.00378 50 2PZ 0.00174 -0.00111 0.00037 0.00044 -0.00016 51 3S -0.00699 -0.00178 0.00027 -0.00017 -0.00038 52 3PX 0.00001 0.00107 -0.00249 0.00054 -0.00049 53 3PY 0.00353 0.00097 0.00093 0.00059 0.00041 54 3PZ 0.00205 -0.00124 -0.00018 0.00068 -0.00013 55 4XX 0.00014 0.00025 0.00036 -0.00003 0.00010 56 4YY 0.00004 -0.00015 -0.00046 0.00028 -0.00025 57 4ZZ 0.00001 0.00000 0.00017 -0.00013 0.00030 58 4XY -0.00041 0.00010 0.00036 -0.00003 0.00028 59 4XZ 0.00012 -0.00010 0.00008 -0.00009 0.00013 60 4YZ -0.00030 0.00038 0.00024 0.00020 -0.00002 61 5 H 1S 0.00003 0.00544 0.00042 0.00278 0.00187 62 2S -0.00209 0.00619 0.00120 0.00245 -0.00240 63 3PX -0.00011 0.00004 0.00007 0.00007 -0.00007 64 3PY -0.00013 0.00004 0.00002 0.00001 -0.00016 65 3PZ -0.00024 -0.00009 -0.00013 -0.00012 -0.00026 66 6 H 1S -0.00056 -0.00247 0.00211 0.00102 -0.00001 67 2S -0.00325 -0.00279 -0.00124 0.00012 0.00089 68 3PX -0.00025 0.00014 -0.00027 -0.00007 -0.00010 69 3PY -0.00015 0.00000 -0.00012 -0.00002 0.00002 70 3PZ -0.00011 0.00008 0.00001 0.00007 0.00006 71 7 O 1S 0.00032 -0.00010 -0.00087 0.00018 -0.00063 72 2S -0.00108 0.00043 0.00204 -0.00060 0.00138 73 2PX 0.00072 -0.00117 -0.00023 -0.00079 0.00006 74 2PY -0.00231 0.00174 -0.00301 0.00316 -0.00154 75 2PZ 0.00043 -0.00359 -0.00023 -0.00100 0.00044 76 3S -0.00457 0.00051 0.00312 -0.00063 0.00236 77 3PX -0.00002 -0.00058 -0.00054 -0.00023 0.00052 78 3PY -0.00040 0.00105 -0.00232 0.00196 -0.00136 79 3PZ -0.00041 -0.00236 -0.00006 -0.00053 0.00001 80 4XX -0.00028 -0.00002 0.00004 0.00004 -0.00002 81 4YY 0.00082 -0.00028 0.00010 -0.00015 0.00011 82 4ZZ -0.00028 0.00026 -0.00003 0.00008 -0.00007 83 4XY -0.00010 0.00003 -0.00026 -0.00003 -0.00012 84 4XZ -0.00015 0.00008 0.00003 0.00003 -0.00001 85 4YZ -0.00011 0.00007 -0.00012 0.00001 -0.00028 86 8 H 1S 0.00068 -0.00035 0.00092 -0.00098 0.00082 87 2S 0.00210 -0.00107 -0.00018 -0.00122 0.00082 88 3PX -0.00008 0.00006 -0.00001 -0.00002 0.00000 89 3PY 0.00007 0.00000 0.00002 0.00002 0.00001 90 3PZ 0.00004 0.00003 0.00012 -0.00001 0.00003 91 9 H 1S 0.00034 0.00432 0.00294 0.00426 0.00292 92 2S 0.00151 0.00361 0.00315 0.00218 0.00412 93 3PX 0.00001 0.00012 -0.00014 0.00021 -0.00014 94 3PY -0.00012 0.00014 0.00003 0.00018 -0.00002 95 3PZ -0.00004 0.00005 0.00000 0.00020 -0.00001 96 10 C 1S -0.00005 -0.00016 -0.00004 0.00014 0.00001 97 2S 0.00027 0.00115 0.00068 -0.00022 -0.00072 98 2PX -0.00176 0.00076 0.00062 -0.00269 -0.00165 99 2PY 0.00005 0.00008 -0.00021 -0.00004 0.00013 100 2PZ 0.00004 -0.00180 -0.00105 0.00097 0.00025 101 3S 0.00040 -0.00048 -0.00101 -0.00104 0.00223 102 3PX -0.00157 0.00071 0.00021 -0.00183 -0.00085 103 3PY -0.00011 -0.00036 -0.00035 -0.00048 0.00029 104 3PZ 0.00088 -0.00033 0.00030 0.00113 -0.00116 105 4XX 0.00001 -0.00002 -0.00012 0.00008 0.00008 106 4YY 0.00007 0.00004 0.00002 0.00005 -0.00008 107 4ZZ 0.00006 -0.00003 0.00014 -0.00007 -0.00014 108 4XY 0.00001 0.00017 -0.00006 0.00003 0.00004 109 4XZ -0.00002 0.00010 0.00002 0.00007 -0.00004 110 4YZ 0.00006 -0.00002 0.00005 0.00001 0.00002 111 11 C 1S 0.00026 0.00046 0.00007 -0.00002 -0.00015 112 2S -0.00026 -0.00016 -0.00010 -0.00004 -0.00001 113 2PX -0.00088 0.00323 -0.00055 -0.00062 0.00031 114 2PY -0.00044 -0.00103 -0.00006 0.00003 -0.00001 115 2PZ 0.00094 -0.00147 0.00053 0.00025 -0.00003 116 3S 0.00042 -0.00028 0.00009 0.00068 -0.00014 117 3PX -0.00090 0.00228 -0.00068 -0.00035 0.00029 118 3PY -0.00006 -0.00083 -0.00008 -0.00042 0.00014 119 3PZ 0.00036 -0.00111 0.00051 -0.00016 0.00002 120 4XX 0.00001 -0.00001 -0.00001 0.00000 -0.00001 121 4YY 0.00000 0.00003 0.00002 -0.00002 -0.00004 122 4ZZ 0.00004 0.00005 0.00003 0.00002 0.00000 123 4XY 0.00007 0.00000 -0.00002 0.00012 0.00009 124 4XZ -0.00004 -0.00003 0.00000 0.00000 -0.00003 125 4YZ 0.00002 0.00007 0.00006 -0.00004 -0.00002 126 12 C 1S -0.00020 -0.00044 -0.00007 -0.00005 0.00001 127 2S -0.00028 0.00019 -0.00030 0.00015 0.00009 128 2PX 0.00063 0.00164 0.00018 0.00068 0.00078 129 2PY -0.00003 -0.00053 -0.00011 -0.00027 -0.00033 130 2PZ -0.00116 -0.00167 -0.00040 -0.00042 -0.00059 131 3S -0.00019 0.00126 0.00066 -0.00012 -0.00013 132 3PX 0.00045 0.00148 0.00003 0.00081 0.00066 133 3PY -0.00008 -0.00067 -0.00046 0.00009 0.00020 134 3PZ -0.00127 -0.00117 -0.00030 -0.00043 -0.00036 135 4XX 0.00002 0.00004 0.00000 0.00000 0.00005 136 4YY -0.00001 0.00001 -0.00004 -0.00001 0.00001 137 4ZZ 0.00004 -0.00011 0.00002 0.00001 0.00002 138 4XY 0.00002 -0.00003 -0.00002 0.00003 0.00001 139 4XZ -0.00009 0.00015 -0.00009 -0.00002 0.00000 140 4YZ 0.00002 0.00000 0.00003 0.00000 -0.00001 141 13 C 1S 0.00011 -0.00004 0.00013 -0.00002 0.00000 142 2S 0.00003 0.00040 -0.00016 -0.00004 0.00003 143 2PX -0.00009 0.00023 -0.00021 0.00002 -0.00014 144 2PY -0.00005 0.00032 0.00005 -0.00012 0.00004 145 2PZ -0.00022 0.00003 -0.00007 -0.00006 0.00015 146 3S -0.00003 0.00056 -0.00161 0.00069 0.00030 147 3PX 0.00025 -0.00016 -0.00028 0.00015 -0.00015 148 3PY -0.00056 0.00033 0.00013 -0.00029 0.00006 149 3PZ 0.00008 -0.00011 -0.00009 0.00008 0.00000 150 4XX 0.00002 0.00006 0.00005 0.00002 0.00006 151 4YY -0.00003 -0.00002 -0.00003 -0.00001 -0.00003 152 4ZZ -0.00004 -0.00007 -0.00002 -0.00001 -0.00001 153 4XY 0.00002 0.00002 0.00003 -0.00002 0.00000 154 4XZ -0.00002 0.00000 -0.00003 0.00001 -0.00002 155 4YZ -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 156 14 C 1S -0.00027 -0.00040 0.00009 0.00015 0.00005 157 2S -0.00023 -0.00026 -0.00075 0.00004 -0.00038 158 2PX -0.00073 -0.00038 -0.00109 0.00054 -0.00037 159 2PY 0.00018 -0.00016 0.00040 -0.00003 -0.00004 160 2PZ 0.00040 0.00088 0.00012 -0.00002 0.00042 161 3S -0.00314 -0.00033 -0.00071 -0.00118 0.00074 162 3PX -0.00121 -0.00003 0.00011 -0.00007 0.00031 163 3PY 0.00050 -0.00003 0.00081 -0.00010 -0.00004 164 3PZ -0.00026 0.00012 -0.00061 -0.00005 0.00143 165 4XX 0.00006 -0.00003 0.00017 -0.00011 -0.00001 166 4YY 0.00004 0.00002 -0.00007 0.00002 0.00000 167 4ZZ 0.00002 0.00001 -0.00015 0.00010 0.00007 168 4XY 0.00001 0.00001 0.00002 -0.00001 0.00001 169 4XZ -0.00003 0.00002 -0.00006 0.00001 -0.00001 170 4YZ -0.00001 -0.00002 0.00003 -0.00001 -0.00003 171 15 C 1S -0.00002 0.00032 -0.00043 0.00021 0.00044 172 2S 0.00092 0.00069 0.00106 -0.00076 -0.00077 173 2PX 0.00024 -0.00092 0.00317 -0.00248 -0.00159 174 2PY -0.00085 0.00010 0.00059 -0.00031 0.00010 175 2PZ 0.00043 0.00174 -0.00082 0.00116 0.00113 176 3S 0.00284 0.00087 0.00249 0.00012 -0.00447 177 3PX -0.00107 -0.00094 0.00226 -0.00176 -0.00100 178 3PY -0.00069 0.00030 0.00120 0.00020 -0.00181 179 3PZ -0.00125 0.00070 -0.00146 0.00079 0.00152 180 4XX -0.00012 -0.00013 -0.00021 -0.00005 0.00018 181 4YY 0.00007 0.00000 0.00001 -0.00004 -0.00004 182 4ZZ -0.00002 -0.00001 0.00002 0.00008 0.00011 183 4XY -0.00001 -0.00003 0.00003 -0.00008 -0.00001 184 4XZ -0.00006 0.00009 -0.00001 -0.00009 -0.00018 185 4YZ 0.00002 0.00010 0.00002 0.00002 0.00001 186 16 H 1S -0.00002 0.00001 -0.00017 -0.00006 -0.00012 187 2S -0.00003 -0.00015 -0.00006 -0.00018 -0.00047 188 3PX 0.00004 0.00003 0.00000 0.00003 0.00002 189 3PY -0.00001 -0.00001 0.00000 -0.00001 0.00001 190 3PZ -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 191 17 H 1S 0.00005 -0.00007 0.00013 0.00003 0.00012 192 2S 0.00024 0.00027 0.00023 0.00029 -0.00011 193 3PX -0.00003 0.00011 -0.00002 -0.00001 0.00001 194 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 195 3PZ 0.00003 -0.00003 0.00002 0.00001 -0.00001 196 18 H 1S -0.00046 -0.00031 0.00004 -0.00037 -0.00071 197 2S -0.00100 -0.00069 -0.00024 -0.00045 0.00005 198 3PX -0.00003 0.00005 0.00003 -0.00005 -0.00004 199 3PY -0.00002 0.00000 0.00000 -0.00002 0.00000 200 3PZ 0.00004 -0.00002 0.00000 0.00004 0.00001 201 19 H 1S 0.00095 0.00013 0.00042 -0.00030 -0.00071 202 2S -0.00058 0.00017 0.00010 0.00007 -0.00028 203 3PX -0.00002 -0.00003 0.00006 -0.00005 -0.00001 204 3PY -0.00001 0.00000 0.00004 -0.00003 -0.00003 205 3PZ 0.00003 0.00003 -0.00003 0.00003 0.00001 206 20 H 1S 0.00040 0.00025 0.00086 -0.00056 0.00001 207 2S 0.00058 0.00018 0.00213 -0.00074 -0.00034 208 3PX 0.00000 0.00002 -0.00001 0.00001 0.00000 209 3PY 0.00001 0.00000 0.00004 -0.00001 -0.00001 210 3PZ 0.00001 0.00001 -0.00003 0.00002 0.00001 211 21 H 1S -0.00044 -0.00045 -0.00070 0.00028 -0.00005 212 2S -0.00006 -0.00034 -0.00097 0.00055 0.00099 213 3PX 0.00001 -0.00001 -0.00001 0.00003 0.00001 214 3PY -0.00001 -0.00002 -0.00002 0.00001 0.00000 215 3PZ -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 216 22 H 1S 0.00009 0.00019 0.00009 0.00007 0.00022 217 2S 0.00042 0.00004 0.00047 0.00023 0.00009 218 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 219 3PY -0.00001 -0.00001 -0.00002 0.00000 -0.00001 220 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 221 23 H 1S 0.00011 0.00005 -0.00002 -0.00007 -0.00011 222 2S 0.00024 -0.00046 0.00012 -0.00013 -0.00021 223 3PX 0.00000 0.00000 0.00001 -0.00001 0.00001 224 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00001 0.00002 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05062 32 2S -0.06857 0.35316 33 2PX -0.01499 0.02687 0.40935 34 2PY 0.00000 0.00000 0.00000 0.28531 35 2PZ -0.01382 0.02489 -0.04528 -0.00001 0.42340 36 3S -0.14887 0.25755 0.04228 0.00000 0.04679 37 3PX -0.00772 0.01975 0.13516 0.00000 -0.00359 38 3PY 0.00000 0.00000 0.00000 0.07107 0.00000 39 3PZ -0.00989 0.02046 -0.00402 0.00000 0.13468 40 4XX -0.01423 -0.00659 0.01512 0.00000 -0.01180 41 4YY -0.01277 -0.01098 -0.01642 0.00000 -0.01429 42 4ZZ -0.01428 -0.00671 -0.00597 0.00000 0.01970 43 4XY 0.00000 0.00000 0.00000 -0.02148 0.00000 44 4XZ -0.00024 0.00031 -0.01569 0.00000 -0.00848 45 4YZ 0.00000 0.00000 0.00000 -0.01840 0.00000 46 4 C 1S -0.00286 0.00522 -0.01117 0.00122 -0.00851 47 2S 0.00506 -0.01399 0.02930 -0.00318 0.02061 48 2PX 0.00896 -0.02279 0.02636 -0.04062 0.02498 49 2PY -0.00936 0.02966 -0.01754 -0.01882 -0.01737 50 2PZ 0.00234 -0.00555 0.02118 -0.03266 0.00566 51 3S 0.00690 -0.01013 0.04284 0.02129 0.03697 52 3PX 0.00640 -0.01201 0.01665 -0.03348 0.01781 53 3PY -0.00646 0.01427 0.00134 -0.02999 0.00235 54 3PZ 0.00056 0.00364 0.00774 -0.02058 -0.00057 55 4XX -0.00031 0.00095 -0.00414 -0.00022 -0.00226 56 4YY 0.00080 -0.00208 0.00338 -0.00242 0.00266 57 4ZZ -0.00097 0.00201 -0.00302 0.00350 -0.00318 58 4XY 0.00155 -0.00360 0.00482 -0.00897 0.00487 59 4XZ 0.00002 0.00064 -0.00318 0.00034 -0.00272 60 4YZ 0.00149 -0.00352 0.00435 -0.00631 0.00276 61 5 H 1S -0.06309 0.13216 -0.05420 -0.00001 0.27102 62 2S -0.01556 0.04352 -0.05864 -0.00001 0.22933 63 3PX -0.00146 0.00269 0.00554 0.00000 0.00223 64 3PY 0.00000 0.00000 0.00000 0.00396 0.00000 65 3PZ 0.00523 -0.01074 0.00225 0.00000 -0.00804 66 6 H 1S -0.06237 0.13033 0.26087 0.00000 -0.09514 67 2S -0.01644 0.04349 0.22076 0.00000 -0.09633 68 3PX 0.00511 -0.01027 -0.00723 0.00000 0.00428 69 3PY 0.00000 0.00000 0.00000 0.00377 0.00000 70 3PZ -0.00211 0.00406 0.00392 0.00000 0.00487 71 7 O 1S 0.00268 -0.00100 0.01609 -0.02587 0.01312 72 2S -0.00412 -0.00134 -0.03850 0.06105 -0.03111 73 2PX -0.02548 0.05210 -0.06588 0.13404 -0.05337 74 2PY 0.05655 -0.12463 0.15347 -0.21678 0.13259 75 2PZ -0.02095 0.04318 -0.05122 0.12521 -0.05207 76 3S 0.02125 -0.05095 -0.03057 0.03601 -0.02427 77 3PX -0.00750 0.01733 -0.04100 0.05909 -0.01569 78 3PY 0.03424 -0.07528 0.09278 -0.13583 0.08038 79 3PZ -0.00566 0.01285 -0.01496 0.06220 -0.04095 80 4XX 0.00014 -0.00097 0.00997 -0.00208 -0.00016 81 4YY -0.00671 0.01234 -0.01191 0.01007 -0.01013 82 4ZZ 0.00059 -0.00140 0.00030 -0.00147 0.00844 83 4XY 0.00332 -0.00628 -0.00233 -0.00340 0.00401 84 4XZ -0.00135 0.00194 0.00190 0.00115 0.00304 85 4YZ 0.00332 -0.00628 0.00499 -0.00481 -0.00272 86 8 H 1S -0.00714 0.01976 -0.02069 0.02848 -0.01784 87 2S -0.00735 0.02100 -0.03174 0.03010 -0.03141 88 3PX 0.00003 -0.00019 0.00064 -0.00040 0.00066 89 3PY -0.00013 0.00024 -0.00010 -0.00026 -0.00004 90 3PZ -0.00020 0.00055 0.00004 -0.00032 0.00004 91 9 H 1S -0.00714 0.01976 -0.02069 -0.02848 -0.01785 92 2S -0.00734 0.02100 -0.03174 -0.03010 -0.03142 93 3PX 0.00003 -0.00019 0.00064 0.00040 0.00066 94 3PY 0.00013 -0.00024 0.00010 -0.00026 0.00004 95 3PZ -0.00020 0.00055 0.00004 0.00032 0.00004 96 10 C 1S -0.00075 0.00096 -0.00077 0.00004 0.00241 97 2S 0.00095 -0.00258 0.00217 -0.00002 -0.00476 98 2PX 0.00520 -0.01499 0.00770 -0.00209 -0.01811 99 2PY 0.00075 -0.00259 0.00270 0.00004 0.00053 100 2PZ -0.00104 0.00292 0.00079 0.00273 0.00030 101 3S 0.00356 -0.00047 -0.00336 -0.00616 -0.01342 102 3PX 0.00461 -0.01225 0.00751 0.00018 -0.01210 103 3PY -0.00076 -0.00022 0.00153 -0.00180 0.00265 104 3PZ -0.00236 0.00412 -0.00146 0.00267 0.00429 105 4XX -0.00044 0.00049 -0.00039 -0.00010 0.00120 106 4YY -0.00009 -0.00009 0.00008 -0.00019 -0.00007 107 4ZZ -0.00014 0.00019 -0.00044 -0.00026 -0.00042 108 4XY 0.00006 -0.00036 0.00016 0.00009 -0.00023 109 4XZ 0.00018 -0.00024 0.00021 0.00023 0.00006 110 4YZ -0.00006 0.00020 -0.00007 -0.00021 0.00038 111 11 C 1S -0.00075 0.00096 -0.00077 -0.00004 0.00241 112 2S 0.00095 -0.00259 0.00217 0.00002 -0.00476 113 2PX 0.00520 -0.01499 0.00770 0.00209 -0.01811 114 2PY -0.00075 0.00259 -0.00270 0.00003 -0.00053 115 2PZ -0.00104 0.00292 0.00079 -0.00273 0.00030 116 3S 0.00356 -0.00046 -0.00336 0.00616 -0.01343 117 3PX 0.00461 -0.01225 0.00751 -0.00018 -0.01210 118 3PY 0.00076 0.00022 -0.00153 -0.00180 -0.00265 119 3PZ -0.00236 0.00412 -0.00145 -0.00267 0.00429 120 4XX -0.00044 0.00049 -0.00039 0.00010 0.00120 121 4YY -0.00009 -0.00009 0.00008 0.00019 -0.00007 122 4ZZ -0.00014 0.00019 -0.00044 0.00026 -0.00042 123 4XY -0.00006 0.00036 -0.00016 0.00009 0.00023 124 4XZ 0.00018 -0.00024 0.00021 -0.00023 0.00006 125 4YZ 0.00006 -0.00020 0.00007 -0.00021 -0.00038 126 12 C 1S 0.00029 -0.00004 0.00101 -0.00064 0.00009 127 2S 0.00035 0.00008 -0.00222 0.00108 0.00019 128 2PX -0.00131 0.00336 -0.00750 0.00761 -0.00719 129 2PY -0.00018 -0.00051 0.00094 0.00111 0.00210 130 2PZ 0.00016 0.00016 0.00236 -0.00083 0.00452 131 3S -0.00486 0.00470 -0.01010 0.00670 0.00497 132 3PX -0.00052 -0.00043 0.00195 0.00006 -0.00536 133 3PY 0.00095 0.00105 -0.00076 0.00550 -0.00630 134 3PZ 0.00061 -0.00406 0.01274 -0.00637 0.00564 135 4XX 0.00021 -0.00029 0.00066 -0.00040 -0.00035 136 4YY 0.00014 -0.00014 -0.00022 0.00024 0.00014 137 4ZZ -0.00010 0.00059 -0.00060 0.00012 0.00007 138 4XY 0.00001 0.00014 -0.00016 -0.00028 0.00033 139 4XZ 0.00030 -0.00100 0.00056 -0.00032 -0.00018 140 4YZ 0.00002 -0.00003 -0.00009 0.00009 -0.00019 141 13 C 1S -0.00052 0.00124 -0.00154 0.00171 -0.00014 142 2S 0.00072 -0.00248 0.00272 -0.00239 0.00005 143 2PX 0.00120 -0.00355 0.00339 -0.00583 0.00201 144 2PY 0.00130 -0.00217 0.00231 -0.00212 0.00041 145 2PZ 0.00031 -0.00057 -0.00013 0.00241 -0.00434 146 3S 0.00417 -0.01026 0.01883 -0.01379 -0.00158 147 3PX 0.00155 -0.00263 0.00166 -0.00651 0.00128 148 3PY 0.00120 -0.00380 0.00707 -0.00281 -0.00016 149 3PZ 0.00034 -0.00013 0.00222 0.00096 -0.00593 150 4XX -0.00014 0.00035 -0.00068 0.00077 -0.00068 151 4YY -0.00006 -0.00011 0.00025 0.00012 -0.00005 152 4ZZ -0.00003 0.00003 0.00035 -0.00021 0.00033 153 4XY -0.00002 0.00001 0.00004 -0.00035 0.00008 154 4XZ 0.00014 -0.00024 0.00035 -0.00044 0.00026 155 4YZ 0.00001 -0.00010 0.00023 0.00007 0.00001 156 14 C 1S -0.00052 0.00124 -0.00154 -0.00171 -0.00014 157 2S 0.00072 -0.00248 0.00272 0.00239 0.00005 158 2PX 0.00120 -0.00355 0.00339 0.00583 0.00201 159 2PY -0.00130 0.00217 -0.00231 -0.00212 -0.00041 160 2PZ 0.00031 -0.00057 -0.00013 -0.00240 -0.00434 161 3S 0.00417 -0.01026 0.01883 0.01378 -0.00158 162 3PX 0.00155 -0.00263 0.00166 0.00650 0.00128 163 3PY -0.00120 0.00380 -0.00707 -0.00281 0.00016 164 3PZ 0.00034 -0.00013 0.00222 -0.00096 -0.00593 165 4XX -0.00014 0.00035 -0.00068 -0.00077 -0.00068 166 4YY -0.00006 -0.00011 0.00025 -0.00012 -0.00005 167 4ZZ -0.00003 0.00003 0.00035 0.00021 0.00033 168 4XY 0.00002 -0.00001 -0.00004 -0.00035 -0.00008 169 4XZ 0.00014 -0.00024 0.00035 0.00044 0.00026 170 4YZ -0.00001 0.00010 -0.00023 0.00007 -0.00001 171 15 C 1S 0.00029 -0.00004 0.00101 0.00064 0.00009 172 2S 0.00035 0.00008 -0.00222 -0.00108 0.00019 173 2PX -0.00131 0.00336 -0.00750 -0.00760 -0.00719 174 2PY 0.00018 0.00051 -0.00094 0.00111 -0.00210 175 2PZ 0.00016 0.00016 0.00236 0.00083 0.00452 176 3S -0.00486 0.00470 -0.01010 -0.00670 0.00497 177 3PX -0.00052 -0.00043 0.00195 -0.00006 -0.00535 178 3PY -0.00095 -0.00105 0.00075 0.00550 0.00630 179 3PZ 0.00061 -0.00406 0.01274 0.00637 0.00564 180 4XX 0.00021 -0.00029 0.00066 0.00040 -0.00035 181 4YY 0.00014 -0.00014 -0.00022 -0.00024 0.00014 182 4ZZ -0.00010 0.00059 -0.00060 -0.00012 0.00007 183 4XY -0.00001 -0.00014 0.00016 -0.00028 -0.00033 184 4XZ 0.00030 -0.00100 0.00056 0.00032 -0.00018 185 4YZ -0.00002 0.00003 0.00009 0.00009 0.00019 186 16 H 1S -0.00016 -0.00023 -0.00136 0.00180 0.00157 187 2S 0.00075 -0.00353 0.00471 -0.00574 0.00621 188 3PX 0.00004 0.00009 -0.00022 -0.00007 -0.00004 189 3PY 0.00001 0.00006 -0.00006 0.00014 -0.00015 190 3PZ 0.00005 -0.00003 -0.00003 0.00005 0.00005 191 17 H 1S 0.00098 -0.00246 0.00186 -0.00099 -0.00606 192 2S -0.00004 -0.00117 0.00041 -0.00054 0.00023 193 3PX 0.00002 -0.00020 -0.00006 0.00013 0.00030 194 3PY -0.00005 0.00015 -0.00008 0.00003 0.00001 195 3PZ 0.00001 0.00020 -0.00016 -0.00006 0.00020 196 18 H 1S 0.00098 -0.00246 0.00186 0.00099 -0.00606 197 2S -0.00004 -0.00117 0.00041 0.00054 0.00023 198 3PX 0.00002 -0.00020 -0.00006 -0.00013 0.00030 199 3PY 0.00005 -0.00015 0.00008 0.00003 -0.00001 200 3PZ 0.00001 0.00020 -0.00016 0.00006 0.00020 201 19 H 1S -0.00016 -0.00023 -0.00136 -0.00180 0.00157 202 2S 0.00075 -0.00353 0.00471 0.00574 0.00621 203 3PX 0.00004 0.00009 -0.00022 0.00007 -0.00004 204 3PY -0.00001 -0.00006 0.00006 0.00014 0.00015 205 3PZ 0.00005 -0.00003 -0.00003 -0.00005 0.00005 206 20 H 1S -0.00026 0.00112 -0.00246 -0.00422 -0.00263 207 2S -0.00107 0.00370 -0.00933 -0.00627 -0.00034 208 3PX 0.00005 -0.00008 0.00007 0.00006 0.00005 209 3PY -0.00005 0.00008 -0.00011 -0.00003 -0.00004 210 3PZ -0.00003 -0.00001 0.00008 -0.00002 -0.00002 211 21 H 1S 0.00034 -0.00085 0.00207 0.00349 0.00260 212 2S -0.00038 0.00169 -0.00056 0.00117 -0.00024 213 3PX -0.00006 0.00007 -0.00013 -0.00018 -0.00019 214 3PY -0.00001 -0.00003 0.00010 0.00007 0.00007 215 3PZ 0.00005 -0.00007 0.00005 0.00014 0.00003 216 22 H 1S -0.00026 0.00112 -0.00246 0.00422 -0.00263 217 2S -0.00107 0.00370 -0.00933 0.00627 -0.00034 218 3PX 0.00005 -0.00008 0.00007 -0.00006 0.00005 219 3PY 0.00005 -0.00008 0.00011 -0.00003 0.00004 220 3PZ -0.00003 -0.00001 0.00008 0.00002 -0.00002 221 23 H 1S 0.00034 -0.00085 0.00207 -0.00349 0.00260 222 2S -0.00038 0.00169 -0.00056 -0.00117 -0.00024 223 3PX -0.00006 0.00007 -0.00013 0.00018 -0.00019 224 3PY 0.00001 0.00003 -0.00010 0.00007 -0.00007 225 3PZ 0.00005 -0.00007 0.00005 -0.00014 0.00003 36 37 38 39 40 36 3S 0.22303 37 3PX 0.01756 0.05286 38 3PY 0.00000 0.00000 0.02611 39 3PZ 0.01748 -0.00007 0.00000 0.05667 40 4XX -0.00337 0.00246 0.00000 -0.00074 0.00262 41 4YY -0.01278 -0.00551 0.00000 -0.00412 -0.00072 42 4ZZ -0.00122 0.00011 0.00000 0.00214 -0.00110 43 4XY 0.00000 0.00000 -0.00404 0.00000 0.00000 44 4XZ -0.00215 -0.00450 0.00000 -0.00338 -0.00032 45 4YZ 0.00000 0.00000 -0.00298 0.00000 0.00000 46 4 C 1S 0.00974 -0.00942 0.00081 -0.00695 -0.00141 47 2S -0.01039 0.01643 -0.00299 0.01423 0.00353 48 2PX -0.04079 0.00509 -0.03753 0.01752 0.00794 49 2PY 0.04841 -0.01429 0.00010 -0.01544 0.00150 50 2PZ 0.00061 0.02006 -0.02447 0.00158 0.00547 51 3S 0.00556 0.02282 0.00803 0.01099 0.00022 52 3PX -0.01701 -0.00082 -0.01439 0.00764 0.00286 53 3PY 0.02185 0.00128 -0.00156 -0.00378 -0.00039 54 3PZ 0.01493 0.00968 -0.00496 -0.00480 0.00126 55 4XX -0.00030 0.00020 -0.00230 -0.00316 -0.00054 56 4YY -0.00162 0.00136 0.00089 0.00137 -0.00008 57 4ZZ 0.00126 -0.00300 0.00128 0.00064 0.00051 58 4XY -0.00298 0.00280 -0.00396 0.00133 -0.00016 59 4XZ -0.00099 -0.00129 -0.00162 0.00104 0.00071 60 4YZ -0.00434 0.00116 -0.00282 0.00190 0.00026 61 5 H 1S 0.11606 -0.00193 0.00000 0.07884 -0.01284 62 2S 0.04465 -0.00093 0.00000 0.04863 -0.01446 63 3PX 0.00273 0.00228 0.00000 0.00076 0.00003 64 3PY 0.00000 0.00000 0.00109 0.00000 0.00000 65 3PZ -0.00793 0.00012 0.00000 -0.00290 0.00050 66 6 H 1S 0.10455 0.08144 0.00000 -0.01097 0.01300 67 2S 0.03132 0.05837 0.00000 -0.00404 0.01645 68 3PX -0.00731 -0.00268 0.00000 0.00073 -0.00015 69 3PY 0.00000 0.00000 0.00093 0.00000 0.00000 70 3PZ 0.00352 0.00142 0.00000 0.00193 0.00001 71 7 O 1S 0.03058 -0.00388 -0.00221 -0.00315 0.00241 72 2S -0.07705 0.00915 0.00175 0.00689 -0.00469 73 2PX 0.03052 -0.00091 0.05420 -0.05481 -0.02206 74 2PY -0.09395 0.05420 -0.02067 0.04799 -0.00166 75 2PZ 0.01383 -0.04893 0.05567 0.03581 0.00900 76 3S -0.13471 0.01535 -0.00498 0.01690 -0.00706 77 3PX 0.00881 0.00310 0.02625 -0.03255 -0.01459 78 3PY -0.05721 0.03213 -0.01045 0.02808 -0.00137 79 3PZ -0.00554 -0.02890 0.03021 0.02534 0.00838 80 4XX 0.00086 0.00288 -0.00032 0.00070 0.00077 81 4YY 0.00947 -0.00400 0.00110 -0.00370 -0.00001 82 4ZZ 0.00064 0.00005 0.00017 0.00144 -0.00042 83 4XY -0.00452 -0.00157 -0.00213 0.00265 0.00089 84 4XZ 0.00067 0.00148 -0.00025 0.00120 -0.00009 85 4YZ -0.00424 0.00255 -0.00226 -0.00287 0.00003 86 8 H 1S 0.02734 -0.01381 0.02145 -0.00604 -0.00071 87 2S 0.02405 -0.02080 0.01977 -0.00794 0.00068 88 3PX -0.00052 -0.00003 -0.00041 0.00047 0.00012 89 3PY 0.00028 0.00012 -0.00043 -0.00019 0.00006 90 3PZ 0.00112 0.00023 0.00020 -0.00034 -0.00006 91 9 H 1S 0.02734 -0.01382 -0.02145 -0.00605 -0.00071 92 2S 0.02406 -0.02080 -0.01977 -0.00794 0.00068 93 3PX -0.00052 -0.00003 0.00041 0.00047 0.00012 94 3PY -0.00028 -0.00012 -0.00043 0.00019 -0.00006 95 3PZ 0.00112 0.00023 -0.00020 -0.00034 -0.00006 96 10 C 1S 0.00349 -0.00302 0.00036 0.00058 -0.00065 97 2S -0.00270 0.00174 -0.00046 -0.00258 0.00021 98 2PX -0.02889 -0.01873 -0.00544 -0.02242 0.00229 99 2PY 0.00094 -0.00343 -0.00013 0.00233 0.00052 100 2PZ 0.00573 0.00648 -0.00050 0.00049 -0.00062 101 3S -0.00009 -0.00222 -0.00519 0.00232 0.00193 102 3PX -0.02364 -0.01343 -0.00255 -0.01128 0.00219 103 3PY -0.00038 -0.00184 -0.00129 0.00199 0.00031 104 3PZ 0.00885 0.00735 0.00301 -0.00133 -0.00180 105 4XX 0.00030 -0.00019 0.00010 0.00069 0.00002 106 4YY 0.00007 0.00008 0.00013 -0.00007 -0.00003 107 4ZZ 0.00039 0.00009 -0.00027 -0.00115 -0.00016 108 4XY -0.00090 -0.00065 0.00041 -0.00034 0.00009 109 4XZ -0.00043 0.00014 0.00014 0.00018 -0.00001 110 4YZ 0.00044 0.00032 0.00009 0.00051 -0.00002 111 11 C 1S 0.00349 -0.00302 -0.00036 0.00058 -0.00065 112 2S -0.00270 0.00174 0.00046 -0.00258 0.00021 113 2PX -0.02889 -0.01873 0.00544 -0.02242 0.00229 114 2PY -0.00094 0.00343 -0.00013 -0.00233 -0.00052 115 2PZ 0.00573 0.00648 0.00050 0.00049 -0.00062 116 3S -0.00008 -0.00223 0.00520 0.00232 0.00193 117 3PX -0.02364 -0.01343 0.00255 -0.01128 0.00219 118 3PY 0.00038 0.00184 -0.00129 -0.00199 -0.00031 119 3PZ 0.00885 0.00736 -0.00301 -0.00133 -0.00180 120 4XX 0.00031 -0.00019 -0.00010 0.00069 0.00002 121 4YY 0.00007 0.00008 -0.00013 -0.00007 -0.00003 122 4ZZ 0.00039 0.00009 0.00027 -0.00115 -0.00016 123 4XY 0.00090 0.00065 0.00041 0.00034 -0.00009 124 4XZ -0.00043 0.00014 -0.00014 0.00018 -0.00001 125 4YZ -0.00044 -0.00032 0.00009 -0.00051 0.00002 126 12 C 1S -0.00148 0.00085 -0.00009 0.00100 0.00050 127 2S -0.00124 -0.00007 -0.00067 -0.00171 -0.00041 128 2PX 0.01073 -0.00079 0.00869 -0.01769 -0.00227 129 2PY 0.00012 -0.00005 -0.00250 0.00404 0.00024 130 2PZ -0.00046 0.00414 -0.00540 0.01281 0.00103 131 3S 0.00552 0.00297 -0.00392 -0.01292 -0.00367 132 3PX 0.00216 0.00063 0.00512 -0.00988 -0.00113 133 3PY 0.00070 -0.00379 0.00164 0.00620 0.00202 134 3PZ -0.00732 0.00318 -0.00516 0.01216 0.00169 135 4XX -0.00045 -0.00036 0.00020 -0.00002 0.00025 136 4YY 0.00013 -0.00030 -0.00009 0.00017 -0.00001 137 4ZZ 0.00085 0.00032 0.00015 0.00032 -0.00006 138 4XY 0.00011 -0.00005 -0.00015 0.00061 0.00004 139 4XZ -0.00214 -0.00069 -0.00032 -0.00028 0.00015 140 4YZ -0.00004 -0.00003 0.00013 -0.00050 -0.00005 141 13 C 1S 0.00271 0.00090 0.00068 -0.00069 -0.00037 142 2S -0.00527 -0.00226 -0.00149 0.00093 0.00087 143 2PX -0.00848 -0.00168 -0.00440 0.00343 0.00098 144 2PY -0.00847 0.00183 -0.00136 -0.00052 0.00029 145 2PZ -0.00395 -0.00488 0.00304 -0.00272 0.00037 146 3S -0.01744 -0.00333 0.00110 0.00649 0.00322 147 3PX -0.00448 -0.00048 -0.00072 0.00182 0.00014 148 3PY -0.00875 0.00062 -0.00288 0.00058 0.00088 149 3PZ -0.00210 -0.00334 0.00230 0.00158 0.00131 150 4XX 0.00054 -0.00014 0.00061 -0.00113 -0.00016 151 4YY -0.00018 -0.00022 -0.00011 0.00020 0.00010 152 4ZZ -0.00018 0.00033 -0.00048 0.00095 0.00014 153 4XY 0.00002 0.00000 -0.00029 0.00005 -0.00001 154 4XZ -0.00046 0.00000 -0.00028 0.00039 0.00008 155 4YZ -0.00018 0.00004 0.00009 0.00024 0.00004 156 14 C 1S 0.00271 0.00090 -0.00068 -0.00069 -0.00037 157 2S -0.00527 -0.00226 0.00149 0.00093 0.00087 158 2PX -0.00848 -0.00168 0.00440 0.00343 0.00098 159 2PY 0.00847 -0.00183 -0.00136 0.00052 -0.00029 160 2PZ -0.00395 -0.00488 -0.00304 -0.00272 0.00037 161 3S -0.01744 -0.00332 -0.00110 0.00649 0.00322 162 3PX -0.00447 -0.00048 0.00072 0.00182 0.00014 163 3PY 0.00875 -0.00062 -0.00288 -0.00059 -0.00088 164 3PZ -0.00209 -0.00334 -0.00230 0.00158 0.00131 165 4XX 0.00054 -0.00014 -0.00061 -0.00113 -0.00016 166 4YY -0.00018 -0.00022 0.00011 0.00020 0.00010 167 4ZZ -0.00018 0.00033 0.00048 0.00095 0.00014 168 4XY -0.00002 0.00000 -0.00029 -0.00005 0.00001 169 4XZ -0.00046 0.00000 0.00028 0.00039 0.00008 170 4YZ 0.00018 -0.00004 0.00009 -0.00024 -0.00004 171 15 C 1S -0.00148 0.00085 0.00009 0.00100 0.00050 172 2S -0.00124 -0.00007 0.00067 -0.00171 -0.00041 173 2PX 0.01073 -0.00079 -0.00868 -0.01769 -0.00227 174 2PY -0.00012 0.00005 -0.00250 -0.00404 -0.00024 175 2PZ -0.00046 0.00414 0.00540 0.01281 0.00103 176 3S 0.00552 0.00297 0.00392 -0.01292 -0.00367 177 3PX 0.00216 0.00063 -0.00512 -0.00988 -0.00113 178 3PY -0.00069 0.00379 0.00164 -0.00620 -0.00202 179 3PZ -0.00732 0.00318 0.00516 0.01216 0.00169 180 4XX -0.00045 -0.00036 -0.00020 -0.00002 0.00025 181 4YY 0.00013 -0.00030 0.00009 0.00017 -0.00001 182 4ZZ 0.00085 0.00032 -0.00015 0.00032 -0.00006 183 4XY -0.00011 0.00005 -0.00015 -0.00061 -0.00004 184 4XZ -0.00214 -0.00069 0.00032 -0.00028 0.00015 185 4YZ 0.00004 0.00003 0.00013 0.00050 0.00005 186 16 H 1S 0.00088 -0.00049 -0.00124 0.00031 -0.00040 187 2S -0.00280 0.00179 -0.00281 0.00345 -0.00036 188 3PX 0.00032 -0.00003 0.00023 -0.00032 -0.00004 189 3PY 0.00006 -0.00010 0.00002 0.00009 0.00004 190 3PZ -0.00008 0.00007 -0.00014 0.00021 0.00002 191 17 H 1S -0.00597 0.00011 0.00228 -0.00753 0.00010 192 2S -0.00453 -0.00017 0.00357 -0.00412 -0.00009 193 3PX -0.00043 -0.00051 0.00010 -0.00020 0.00002 194 3PY 0.00023 0.00011 -0.00008 0.00013 -0.00002 195 3PZ 0.00054 0.00020 -0.00011 0.00023 -0.00006 196 18 H 1S -0.00597 0.00011 -0.00228 -0.00753 0.00010 197 2S -0.00453 -0.00017 -0.00357 -0.00412 -0.00009 198 3PX -0.00043 -0.00051 -0.00010 -0.00020 0.00002 199 3PY -0.00023 -0.00011 -0.00008 -0.00013 0.00002 200 3PZ 0.00054 0.00020 0.00011 0.00023 -0.00006 201 19 H 1S 0.00088 -0.00049 0.00124 0.00031 -0.00040 202 2S -0.00280 0.00179 0.00281 0.00345 -0.00036 203 3PX 0.00032 -0.00003 -0.00023 -0.00032 -0.00004 204 3PY -0.00006 0.00010 0.00002 -0.00009 -0.00004 205 3PZ -0.00008 0.00007 0.00014 0.00021 0.00002 206 20 H 1S 0.00162 -0.00050 -0.00425 -0.00476 -0.00066 207 2S 0.00758 0.00169 -0.00652 -0.00877 -0.00260 208 3PX -0.00019 -0.00001 0.00000 0.00003 0.00001 209 3PY 0.00024 -0.00002 -0.00005 -0.00016 -0.00004 210 3PZ -0.00009 -0.00005 0.00006 0.00009 0.00003 211 21 H 1S -0.00176 0.00238 0.00357 0.00366 0.00048 212 2S 0.00203 0.00201 0.00328 0.00569 0.00072 213 3PX 0.00000 -0.00012 -0.00002 -0.00002 0.00001 214 3PY 0.00005 0.00005 0.00007 0.00018 0.00002 215 3PZ -0.00014 0.00001 0.00008 0.00001 0.00001 216 22 H 1S 0.00162 -0.00050 0.00425 -0.00476 -0.00066 217 2S 0.00758 0.00169 0.00652 -0.00877 -0.00260 218 3PX -0.00019 -0.00001 0.00000 0.00003 0.00001 219 3PY -0.00024 0.00002 -0.00005 0.00016 0.00004 220 3PZ -0.00009 -0.00005 -0.00006 0.00009 0.00003 221 23 H 1S -0.00176 0.00238 -0.00358 0.00366 0.00048 222 2S 0.00203 0.00201 -0.00328 0.00569 0.00072 223 3PX 0.00000 -0.00012 0.00002 -0.00002 0.00001 224 3PY -0.00005 -0.00005 0.00007 -0.00018 -0.00002 225 3PZ -0.00014 0.00001 -0.00008 0.00001 0.00001 41 42 43 44 45 41 4YY 0.00322 42 4ZZ -0.00102 0.00278 43 4XY 0.00000 0.00000 0.00247 44 4XZ 0.00062 0.00015 0.00000 0.00116 45 4YZ 0.00000 0.00000 0.00097 0.00000 0.00238 46 4 C 1S 0.00199 -0.00086 0.00082 0.00007 0.00005 47 2S -0.00450 0.00152 -0.00192 -0.00005 0.00005 48 2PX -0.00922 0.00435 -0.00096 0.00295 -0.00279 49 2PY -0.00466 0.00187 0.00097 0.00009 0.00221 50 2PZ -0.00654 0.00291 -0.00314 0.00212 0.00158 51 3S -0.00408 0.00292 -0.00073 -0.00222 -0.00099 52 3PX -0.00387 0.00190 0.00349 0.00013 -0.00032 53 3PY -0.00198 0.00138 0.00251 -0.00028 0.00265 54 3PZ -0.00324 0.00199 0.00100 0.00067 0.00214 55 4XX -0.00023 0.00097 0.00003 0.00063 -0.00093 56 4YY 0.00016 -0.00011 0.00051 -0.00030 0.00045 57 4ZZ 0.00039 -0.00096 -0.00054 -0.00011 0.00028 58 4XY -0.00002 0.00035 0.00036 -0.00029 0.00019 59 4XZ -0.00016 -0.00037 -0.00068 0.00039 0.00003 60 4YZ 0.00005 -0.00013 0.00000 -0.00024 0.00036 61 5 H 1S -0.01235 0.01460 0.00000 -0.00262 0.00000 62 2S -0.00869 0.01864 0.00000 -0.00106 0.00000 63 3PX -0.00043 0.00012 0.00000 -0.00023 0.00000 64 3PY 0.00000 0.00000 -0.00039 0.00000 -0.00011 65 3PZ 0.00038 -0.00018 0.00000 0.00003 0.00000 66 6 H 1S -0.01170 -0.01175 0.00000 -0.00795 0.00000 67 2S -0.00712 -0.01382 0.00000 -0.00750 0.00000 68 3PX 0.00031 0.00050 0.00000 0.00013 0.00000 69 3PY 0.00000 0.00000 -0.00017 0.00000 -0.00038 70 3PZ -0.00045 0.00007 0.00000 -0.00026 0.00000 71 7 O 1S -0.00582 0.00258 0.00406 -0.00185 0.00386 72 2S 0.01410 -0.00474 -0.00965 0.00443 -0.00933 73 2PX 0.01427 0.00449 0.00390 0.00264 -0.01683 74 2PY 0.00327 0.00149 0.02044 -0.01342 0.01892 75 2PZ 0.01399 -0.02551 -0.01712 -0.00355 0.01054 76 3S 0.02243 -0.00790 -0.00870 0.00246 -0.00788 77 3PX 0.00794 0.00550 0.00514 0.00174 -0.01053 78 3PY 0.00233 0.00087 0.01322 -0.00828 0.01220 79 3PZ 0.00881 -0.01791 -0.01067 -0.00297 0.00884 80 4XX -0.00060 -0.00025 -0.00003 -0.00046 0.00037 81 4YY -0.00026 -0.00014 -0.00085 0.00104 -0.00086 82 4ZZ -0.00041 0.00073 0.00037 -0.00027 0.00009 83 4XY -0.00054 0.00010 -0.00037 0.00013 0.00048 84 4XZ -0.00027 0.00026 -0.00017 0.00001 -0.00031 85 4YZ -0.00052 0.00087 0.00064 0.00017 -0.00040 86 8 H 1S 0.00079 -0.00179 -0.00016 -0.00054 0.00070 87 2S 0.00135 -0.00323 -0.00046 0.00037 0.00092 88 3PX -0.00013 0.00003 -0.00003 -0.00001 -0.00005 89 3PY -0.00012 0.00009 -0.00004 0.00007 -0.00001 90 3PZ -0.00010 0.00011 0.00002 -0.00001 0.00004 91 9 H 1S 0.00079 -0.00179 0.00016 -0.00054 -0.00070 92 2S 0.00135 -0.00323 0.00046 0.00038 -0.00092 93 3PX -0.00013 0.00003 0.00003 -0.00001 0.00005 94 3PY 0.00012 -0.00009 -0.00004 -0.00007 -0.00001 95 3PZ -0.00010 0.00011 -0.00002 -0.00001 -0.00004 96 10 C 1S -0.00011 0.00007 -0.00003 0.00031 0.00003 97 2S 0.00008 0.00034 -0.00033 -0.00023 0.00053 98 2PX 0.00073 -0.00100 -0.00147 -0.00142 0.00178 99 2PY 0.00023 -0.00040 -0.00006 -0.00022 -0.00003 100 2PZ -0.00051 0.00013 0.00079 0.00060 -0.00091 101 3S 0.00067 -0.00219 0.00130 -0.00007 -0.00142 102 3PX 0.00091 -0.00158 -0.00102 -0.00118 0.00110 103 3PY 0.00003 -0.00030 0.00024 -0.00017 -0.00003 104 3PZ -0.00070 0.00182 -0.00004 0.00069 0.00054 105 4XX -0.00007 -0.00002 0.00009 0.00001 -0.00007 106 4YY -0.00001 0.00006 0.00001 0.00002 0.00003 107 4ZZ -0.00006 0.00022 -0.00011 0.00004 0.00014 108 4XY 0.00001 -0.00005 0.00011 -0.00004 -0.00012 109 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 110 4YZ 0.00000 -0.00002 -0.00004 0.00002 0.00004 111 11 C 1S -0.00011 0.00007 0.00003 0.00031 -0.00003 112 2S 0.00008 0.00034 0.00033 -0.00023 -0.00053 113 2PX 0.00073 -0.00100 0.00147 -0.00142 -0.00178 114 2PY -0.00023 0.00040 -0.00006 0.00022 -0.00003 115 2PZ -0.00051 0.00014 -0.00079 0.00060 0.00091 116 3S 0.00067 -0.00219 -0.00130 -0.00007 0.00142 117 3PX 0.00091 -0.00158 0.00102 -0.00118 -0.00110 118 3PY -0.00003 0.00030 0.00024 0.00017 -0.00003 119 3PZ -0.00070 0.00182 0.00004 0.00069 -0.00055 120 4XX -0.00007 -0.00002 -0.00009 0.00001 0.00007 121 4YY -0.00001 0.00006 -0.00001 0.00002 -0.00003 122 4ZZ -0.00006 0.00022 0.00011 0.00004 -0.00014 123 4XY -0.00001 0.00005 0.00011 0.00004 -0.00012 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 125 4YZ 0.00000 0.00002 -0.00004 -0.00002 0.00004 126 12 C 1S 0.00015 -0.00036 -0.00036 -0.00011 0.00052 127 2S -0.00009 0.00055 0.00076 0.00007 -0.00089 128 2PX 0.00005 0.00265 0.00245 0.00006 -0.00275 129 2PY 0.00010 -0.00074 -0.00081 0.00024 0.00052 130 2PZ 0.00030 -0.00123 -0.00130 -0.00016 0.00143 131 3S -0.00121 0.00489 0.00106 0.00123 -0.00432 132 3PX 0.00031 0.00107 0.00207 -0.00028 -0.00177 133 3PY 0.00032 -0.00264 -0.00106 -0.00009 0.00113 134 3PZ 0.00056 -0.00226 -0.00112 -0.00090 0.00198 135 4XX -0.00004 -0.00016 -0.00006 -0.00007 0.00014 136 4YY 0.00003 -0.00003 0.00001 0.00001 -0.00005 137 4ZZ 0.00002 -0.00001 -0.00003 0.00002 0.00007 138 4XY -0.00004 -0.00005 0.00000 0.00003 0.00004 139 4XZ 0.00002 -0.00005 0.00007 -0.00004 -0.00014 140 4YZ 0.00000 0.00003 -0.00001 0.00001 0.00000 141 13 C 1S 0.00013 0.00014 -0.00011 0.00004 -0.00001 142 2S -0.00039 -0.00035 -0.00008 0.00003 -0.00018 143 2PX -0.00041 -0.00070 -0.00033 0.00009 0.00016 144 2PY 0.00001 0.00009 -0.00017 -0.00026 0.00019 145 2PZ 0.00033 -0.00066 0.00019 -0.00025 0.00010 146 3S 0.00022 -0.00304 0.00172 -0.00122 0.00113 147 3PX 0.00026 -0.00054 0.00049 -0.00015 0.00081 148 3PY 0.00005 -0.00055 -0.00053 -0.00049 0.00021 149 3PZ 0.00033 -0.00168 -0.00047 -0.00034 0.00105 150 4XX 0.00006 0.00011 0.00008 -0.00001 -0.00013 151 4YY -0.00003 -0.00006 -0.00005 0.00001 0.00003 152 4ZZ -0.00003 -0.00010 -0.00012 0.00000 0.00008 153 4XY 0.00000 0.00000 -0.00003 0.00000 0.00001 154 4XZ -0.00004 -0.00004 0.00000 -0.00001 0.00003 155 4YZ 0.00002 -0.00006 -0.00001 -0.00001 0.00003 156 14 C 1S 0.00013 0.00014 0.00011 0.00004 0.00001 157 2S -0.00039 -0.00035 0.00008 0.00003 0.00018 158 2PX -0.00041 -0.00070 0.00033 0.00009 -0.00016 159 2PY -0.00001 -0.00009 -0.00017 0.00026 0.00019 160 2PZ 0.00033 -0.00066 -0.00019 -0.00025 -0.00010 161 3S 0.00022 -0.00304 -0.00172 -0.00122 -0.00113 162 3PX 0.00026 -0.00054 -0.00049 -0.00015 -0.00081 163 3PY -0.00005 0.00055 -0.00053 0.00049 0.00021 164 3PZ 0.00033 -0.00168 0.00047 -0.00034 -0.00105 165 4XX 0.00006 0.00011 -0.00008 -0.00001 0.00013 166 4YY -0.00003 -0.00006 0.00005 0.00001 -0.00003 167 4ZZ -0.00003 -0.00010 0.00012 0.00000 -0.00008 168 4XY 0.00000 0.00000 -0.00003 0.00000 0.00001 169 4XZ -0.00004 -0.00004 0.00000 -0.00001 -0.00003 170 4YZ -0.00002 0.00006 -0.00001 0.00001 0.00003 171 15 C 1S 0.00015 -0.00036 0.00036 -0.00011 -0.00052 172 2S -0.00009 0.00055 -0.00076 0.00007 0.00089 173 2PX 0.00005 0.00265 -0.00245 0.00006 0.00275 174 2PY -0.00010 0.00074 -0.00081 -0.00024 0.00052 175 2PZ 0.00030 -0.00123 0.00130 -0.00016 -0.00143 176 3S -0.00121 0.00489 -0.00106 0.00123 0.00432 177 3PX 0.00031 0.00107 -0.00207 -0.00028 0.00177 178 3PY -0.00032 0.00264 -0.00106 0.00009 0.00113 179 3PZ 0.00056 -0.00226 0.00112 -0.00090 -0.00198 180 4XX -0.00004 -0.00016 0.00006 -0.00007 -0.00014 181 4YY 0.00003 -0.00003 -0.00001 0.00001 0.00005 182 4ZZ 0.00002 -0.00001 0.00003 0.00002 -0.00007 183 4XY 0.00004 0.00005 0.00000 -0.00003 0.00004 184 4XZ 0.00002 -0.00005 -0.00007 -0.00004 0.00014 185 4YZ 0.00000 -0.00003 -0.00001 -0.00001 0.00000 186 16 H 1S 0.00006 0.00014 0.00008 0.00024 -0.00044 187 2S 0.00037 -0.00005 0.00008 -0.00014 0.00069 188 3PX -0.00002 0.00006 0.00008 0.00000 -0.00003 189 3PY -0.00001 -0.00004 -0.00003 0.00000 0.00001 190 3PZ 0.00000 -0.00002 -0.00004 0.00001 0.00002 191 17 H 1S -0.00012 0.00023 0.00021 -0.00010 -0.00032 192 2S -0.00013 0.00022 -0.00010 -0.00016 0.00033 193 3PX 0.00000 0.00002 0.00005 -0.00003 -0.00006 194 3PY 0.00000 0.00001 -0.00001 0.00002 0.00000 195 3PZ -0.00002 0.00003 -0.00001 0.00003 0.00002 196 18 H 1S -0.00012 0.00023 -0.00021 -0.00010 0.00032 197 2S -0.00013 0.00022 0.00010 -0.00016 -0.00033 198 3PX 0.00000 0.00002 -0.00005 -0.00003 0.00006 199 3PY 0.00000 -0.00001 -0.00001 -0.00002 0.00000 200 3PZ -0.00002 0.00003 0.00001 0.00003 -0.00002 201 19 H 1S 0.00006 0.00014 -0.00008 0.00024 0.00044 202 2S 0.00037 -0.00006 -0.00008 -0.00014 -0.00069 203 3PX -0.00002 0.00006 -0.00008 0.00000 0.00003 204 3PY 0.00001 0.00004 -0.00003 0.00000 0.00001 205 3PZ 0.00000 -0.00002 0.00004 0.00001 -0.00002 206 20 H 1S 0.00028 0.00057 -0.00055 -0.00009 0.00046 207 2S 0.00048 0.00210 -0.00107 0.00027 0.00080 208 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 209 3PY 0.00001 0.00003 -0.00002 0.00000 0.00002 210 3PZ 0.00000 -0.00003 0.00002 0.00000 -0.00001 211 21 H 1S -0.00031 -0.00010 0.00046 0.00006 -0.00026 212 2S -0.00007 -0.00080 0.00116 0.00011 -0.00104 213 3PX 0.00001 -0.00003 0.00003 0.00000 0.00001 214 3PY 0.00000 -0.00002 0.00001 0.00000 0.00000 215 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 216 22 H 1S 0.00028 0.00057 0.00055 -0.00009 -0.00046 217 2S 0.00048 0.00210 0.00107 0.00027 -0.00080 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 219 3PY -0.00001 -0.00003 -0.00002 0.00000 0.00002 220 3PZ 0.00000 -0.00003 -0.00002 0.00000 0.00001 221 23 H 1S -0.00031 -0.00010 -0.00046 0.00006 0.00026 222 2S -0.00007 -0.00080 -0.00116 0.00011 0.00104 223 3PX 0.00001 -0.00003 -0.00003 0.00000 -0.00001 224 3PY 0.00000 0.00002 0.00001 0.00000 0.00000 225 3PZ -0.00001 0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05335 47 2S -0.06375 0.33486 48 2PX 0.01185 -0.01620 0.34040 49 2PY 0.00543 -0.01366 -0.03458 0.42235 50 2PZ 0.01241 -0.02348 -0.02079 -0.02559 0.37902 51 3S -0.17829 0.27460 -0.09356 0.00225 -0.00567 52 3PX 0.02110 -0.04077 0.15198 -0.02984 -0.07694 53 3PY 0.01124 -0.01055 -0.04343 0.10822 0.02366 54 3PZ -0.00231 -0.01184 -0.07412 0.01281 0.17261 55 4XX -0.01211 -0.01176 0.01167 0.00815 0.01263 56 4YY -0.01563 -0.00295 -0.00592 -0.01334 -0.00514 57 4ZZ -0.01213 -0.01078 -0.00164 0.00932 -0.00114 58 4XY 0.00013 -0.00026 0.00391 0.00256 0.01051 59 4XZ -0.00252 0.00653 0.01208 0.00796 0.00420 60 4YZ 0.00176 -0.00415 0.01081 -0.00622 0.00592 61 5 H 1S -0.00288 0.00559 0.00922 0.00484 0.00831 62 2S -0.00175 0.00125 0.01443 -0.00225 0.00791 63 3PX -0.00002 0.00052 -0.00005 -0.00016 0.00132 64 3PY -0.00004 0.00013 -0.00095 -0.00010 -0.00016 65 3PZ -0.00001 0.00018 0.00016 -0.00012 0.00051 66 6 H 1S -0.00462 0.01281 0.02101 0.00559 0.01103 67 2S -0.00392 0.01263 0.04366 -0.00613 -0.00331 68 3PX 0.00003 0.00005 0.00052 -0.00035 0.00002 69 3PY 0.00007 -0.00014 -0.00055 -0.00034 -0.00075 70 3PZ 0.00004 0.00027 0.00095 -0.00027 -0.00002 71 7 O 1S 0.00463 -0.00676 -0.02965 -0.00749 -0.01996 72 2S -0.00809 0.00936 0.06697 0.02658 0.04756 73 2PX 0.05710 -0.12567 -0.19764 -0.10827 -0.17356 74 2PY 0.02706 -0.05471 -0.10394 -0.03241 -0.06314 75 2PZ 0.03005 -0.05591 -0.16647 -0.05741 -0.05853 76 3S 0.01487 -0.02228 0.06046 -0.03306 0.03474 77 3PX 0.02667 -0.06488 -0.11948 -0.06069 -0.08468 78 3PY 0.02050 -0.04174 -0.07233 -0.02627 -0.04832 79 3PZ 0.01404 -0.02472 -0.07851 -0.03499 -0.04758 80 4XX -0.00390 0.00632 -0.00406 0.00748 0.00742 81 4YY -0.00125 0.00116 0.00448 0.00021 0.00349 82 4ZZ -0.00029 -0.00059 0.00065 0.00399 -0.00835 83 4XY -0.00465 0.00923 0.01027 -0.00307 0.00955 84 4XZ -0.00471 0.00771 0.00467 0.00340 -0.00244 85 4YZ -0.00248 0.00450 0.00988 -0.00324 0.00091 86 8 H 1S -0.06937 0.13781 -0.07760 0.17555 -0.17948 87 2S -0.02320 0.05183 -0.04073 0.14588 -0.16594 88 3PX -0.00183 0.00319 0.00574 0.00203 -0.00534 89 3PY 0.00381 -0.00730 0.00133 -0.00022 0.00780 90 3PZ -0.00390 0.00709 -0.00473 0.00758 0.00033 91 9 H 1S 0.01625 -0.03599 0.00840 0.04260 0.00060 92 2S 0.01946 -0.03810 0.01923 0.06441 0.01357 93 3PX 0.00052 -0.00084 0.00256 -0.00048 -0.00273 94 3PY -0.00078 0.00137 0.00064 -0.00421 -0.00255 95 3PZ 0.00059 -0.00101 -0.00212 0.00223 0.00159 96 10 C 1S -0.00106 0.00177 -0.00369 -0.00054 0.00431 97 2S 0.00299 -0.00309 0.00787 0.00078 -0.00765 98 2PX 0.01062 -0.02609 0.07684 -0.00721 -0.08475 99 2PY 0.00246 -0.00458 0.01635 -0.00553 -0.01607 100 2PZ -0.00770 0.01426 -0.04680 -0.00144 0.04886 101 3S -0.00159 0.00083 0.02101 0.01584 -0.02293 102 3PX 0.00779 -0.01838 0.06732 -0.01254 -0.07743 103 3PY -0.00102 -0.00123 0.02010 -0.00193 -0.02625 104 3PZ -0.00476 0.00888 -0.04819 -0.00014 0.04771 105 4XX -0.00011 0.00029 -0.00010 -0.00036 0.00050 106 4YY -0.00009 0.00014 0.00022 -0.00063 -0.00026 107 4ZZ 0.00009 -0.00027 -0.00094 0.00168 0.00086 108 4XY 0.00003 -0.00026 0.00054 -0.00096 0.00027 109 4XZ 0.00004 -0.00004 0.00080 -0.00001 -0.00079 110 4YZ 0.00009 0.00042 0.00005 -0.00001 0.00003 111 11 C 1S -0.00177 0.00165 -0.00480 0.00045 0.00663 112 2S 0.00102 -0.00525 0.01343 -0.00076 -0.02037 113 2PX 0.00401 -0.01301 0.01311 -0.00837 0.00037 114 2PY -0.00077 0.00019 -0.00401 0.00416 -0.00071 115 2PZ -0.00385 0.01752 -0.02140 0.00210 0.02047 116 3S 0.00504 -0.00591 -0.00888 0.00786 -0.00194 117 3PX 0.00582 -0.01436 0.02688 -0.01573 -0.01544 118 3PY -0.00496 0.00384 0.00220 0.00826 -0.01369 119 3PZ -0.00580 0.01411 -0.01360 0.00411 0.01812 120 4XX -0.00075 0.00078 0.00151 0.00011 -0.00126 121 4YY -0.00023 -0.00017 0.00229 -0.00058 -0.00243 122 4ZZ -0.00104 0.00083 -0.00517 0.00174 0.00538 123 4XY -0.00084 0.00133 -0.00526 0.00099 0.00561 124 4XZ 0.00039 -0.00097 0.00311 -0.00031 -0.00459 125 4YZ 0.00009 -0.00012 0.00092 0.00009 -0.00103 126 12 C 1S -0.00158 0.00079 0.00641 -0.00008 -0.01090 127 2S 0.00197 -0.01403 -0.00696 -0.00394 0.01486 128 2PX -0.01387 0.01926 -0.10791 0.03190 0.10681 129 2PY 0.00688 -0.00704 0.04564 -0.02337 -0.03494 130 2PZ 0.00696 -0.01326 0.07662 -0.01700 -0.08729 131 3S 0.00619 -0.00118 -0.01205 0.00247 0.05273 132 3PX 0.00158 0.00001 -0.06549 0.01549 0.07034 133 3PY 0.00275 -0.00673 0.02166 -0.00180 -0.03211 134 3PZ 0.00658 -0.00984 0.06004 -0.02857 -0.06385 135 4XX -0.00120 0.00220 -0.00265 0.00248 0.00438 136 4YY 0.00005 -0.00144 0.00223 -0.00235 -0.00131 137 4ZZ -0.00085 0.00095 -0.00192 0.00185 -0.00157 138 4XY 0.00031 -0.00108 0.00300 0.00072 -0.00319 139 4XZ 0.00153 -0.00394 0.00695 -0.00395 -0.00333 140 4YZ -0.00050 0.00122 -0.00304 -0.00031 0.00310 141 13 C 1S -0.00288 0.00517 -0.00746 0.00344 0.00191 142 2S 0.00441 -0.00850 0.02183 -0.00687 -0.00359 143 2PX 0.00909 -0.01964 0.02915 -0.01191 -0.01243 144 2PY 0.00137 -0.00303 0.00128 -0.00449 0.00518 145 2PZ -0.00452 0.00922 -0.00631 0.00889 -0.00839 146 3S 0.01500 -0.02919 0.02841 -0.02650 -0.02162 147 3PX 0.00974 -0.01658 0.00391 -0.00901 -0.01381 148 3PY 0.00339 -0.00514 0.02119 -0.00916 -0.00505 149 3PZ -0.00326 0.00449 0.00031 0.00957 -0.01439 150 4XX -0.00142 0.00208 -0.00776 0.00206 0.00614 151 4YY 0.00008 -0.00031 0.00332 -0.00073 -0.00228 152 4ZZ 0.00025 -0.00062 0.00442 -0.00082 -0.00332 153 4XY 0.00048 -0.00079 0.00081 -0.00060 -0.00024 154 4XZ 0.00078 -0.00167 0.00247 -0.00078 -0.00110 155 4YZ -0.00002 0.00027 0.00065 -0.00045 -0.00095 156 14 C 1S -0.00141 0.00221 -0.00952 0.00006 0.00802 157 2S 0.00298 -0.00545 0.01923 -0.00011 -0.01748 158 2PX 0.00351 -0.00590 0.02351 0.00271 -0.01995 159 2PY 0.00192 -0.00239 0.00803 0.00002 -0.00644 160 2PZ 0.00255 -0.00300 0.01047 -0.00061 -0.01231 161 3S 0.00456 -0.00436 0.07123 -0.00938 -0.05839 162 3PX -0.00048 0.00120 0.01031 0.00062 -0.00431 163 3PY 0.00093 0.00003 0.00285 0.00542 0.00469 164 3PZ 0.00162 -0.00141 0.01291 0.00307 -0.01425 165 4XX -0.00016 0.00020 -0.00213 0.00133 0.00073 166 4YY 0.00001 -0.00003 0.00133 -0.00088 -0.00062 167 4ZZ -0.00022 0.00053 -0.00010 -0.00026 0.00044 168 4XY -0.00003 -0.00014 -0.00010 -0.00026 0.00050 169 4XZ 0.00024 -0.00037 0.00180 0.00016 -0.00118 170 4YZ -0.00004 0.00011 -0.00064 0.00093 0.00042 171 15 C 1S -0.00123 0.00340 -0.00532 -0.00259 0.00612 172 2S 0.00374 -0.00344 0.01646 0.00549 -0.01585 173 2PX 0.00400 -0.00985 -0.00176 0.02274 -0.00822 174 2PY 0.00599 -0.00934 0.00602 0.02103 -0.00665 175 2PZ -0.00306 0.00881 -0.00319 -0.01506 0.00797 176 3S 0.00185 -0.00953 -0.00712 0.01008 -0.00846 177 3PX 0.00324 -0.00764 0.01363 0.01814 -0.02781 178 3PY 0.00067 -0.00408 -0.01290 -0.00173 0.00996 179 3PZ -0.00411 0.00872 -0.00045 -0.02642 -0.00025 180 4XX 0.00027 -0.00057 0.00027 0.00107 -0.00003 181 4YY -0.00026 0.00068 0.00026 -0.00115 -0.00041 182 4ZZ -0.00013 0.00051 -0.00269 0.00124 0.00297 183 4XY -0.00032 0.00032 -0.00140 -0.00097 0.00092 184 4XZ 0.00057 -0.00102 0.00596 -0.00144 -0.00631 185 4YZ 0.00036 -0.00049 0.00155 0.00044 -0.00132 186 16 H 1S 0.00473 -0.00878 0.01775 -0.01661 -0.00624 187 2S 0.00496 -0.00795 0.02686 -0.02497 -0.01718 188 3PX -0.00069 0.00071 -0.00309 0.00154 0.00282 189 3PY -0.00018 0.00023 0.00065 0.00041 -0.00128 190 3PZ 0.00013 -0.00019 0.00183 -0.00068 -0.00170 191 17 H 1S -0.00025 0.00296 -0.00740 0.00172 0.00683 192 2S -0.00012 0.00280 -0.01730 0.00215 0.01609 193 3PX -0.00007 -0.00039 0.00064 -0.00013 -0.00045 194 3PY 0.00001 -0.00006 0.00013 0.00004 -0.00009 195 3PZ -0.00019 0.00025 -0.00063 0.00031 0.00052 196 18 H 1S -0.00009 -0.00102 -0.00320 0.00179 0.00132 197 2S -0.00085 -0.00039 0.00140 0.00238 -0.00220 198 3PX 0.00035 -0.00071 0.00243 -0.00013 -0.00255 199 3PY 0.00015 -0.00014 0.00025 -0.00013 -0.00012 200 3PZ -0.00015 0.00034 -0.00127 0.00027 0.00140 201 19 H 1S -0.00221 0.00376 0.00348 -0.01137 -0.00458 202 2S -0.00381 0.00655 -0.00179 -0.02343 0.00446 203 3PX 0.00022 -0.00029 0.00004 0.00106 0.00005 204 3PY 0.00001 0.00001 0.00021 -0.00031 -0.00018 205 3PZ -0.00016 0.00028 -0.00015 -0.00058 0.00025 206 20 H 1S -0.00012 -0.00036 -0.00826 0.00065 0.00547 207 2S -0.00096 0.00073 -0.02867 0.00581 0.02676 208 3PX 0.00009 -0.00016 0.00020 -0.00022 -0.00001 209 3PY -0.00001 0.00004 -0.00042 0.00013 0.00015 210 3PZ 0.00000 0.00003 0.00008 -0.00019 -0.00013 211 21 H 1S -0.00113 0.00119 -0.00116 0.00123 0.00322 212 2S -0.00316 0.00519 -0.01080 0.00484 0.01156 213 3PX 0.00006 -0.00017 0.00010 0.00019 -0.00039 214 3PY -0.00005 0.00003 0.00020 -0.00021 -0.00040 215 3PZ -0.00001 -0.00006 0.00019 0.00015 -0.00018 216 22 H 1S -0.00648 0.01297 -0.02913 0.01023 0.01920 217 2S -0.00819 0.01750 -0.06661 0.01857 0.04339 218 3PX 0.00022 -0.00005 0.00053 -0.00011 -0.00048 219 3PY 0.00004 -0.00019 0.00079 -0.00021 -0.00056 220 3PZ -0.00001 0.00014 0.00069 -0.00010 -0.00067 221 23 H 1S 0.00554 -0.01076 0.02118 -0.00818 -0.00778 222 2S 0.00320 -0.00697 0.02095 -0.00117 -0.02247 223 3PX -0.00031 0.00039 -0.00011 0.00042 -0.00053 224 3PY -0.00010 0.00016 -0.00060 0.00040 0.00021 225 3PZ 0.00022 -0.00046 0.00034 -0.00028 0.00030 51 52 53 54 55 51 3S 0.31153 52 3PX -0.06659 0.09523 53 3PY -0.01577 -0.02491 0.04945 54 3PZ 0.02175 -0.05807 0.02411 0.09873 55 4XX -0.00972 0.00283 0.00184 0.00400 0.00283 56 4YY -0.00208 0.00035 -0.00149 -0.00100 -0.00087 57 4ZZ -0.00850 -0.00044 0.00144 -0.00071 -0.00024 58 4XY -0.00225 -0.00027 0.00211 0.00372 0.00074 59 4XZ 0.00055 0.00167 0.00032 -0.00101 0.00022 60 4YZ -0.00823 0.00405 -0.00076 -0.00051 0.00035 61 5 H 1S 0.01910 0.00629 0.00938 0.00647 0.00220 62 2S 0.01788 0.01060 0.00666 0.00613 0.00551 63 3PX 0.00111 -0.00020 0.00032 0.00080 0.00002 64 3PY 0.00038 -0.00082 -0.00033 -0.00016 -0.00010 65 3PZ -0.00001 0.00001 -0.00026 0.00023 -0.00002 66 6 H 1S 0.01047 0.01047 0.00302 0.00258 -0.00347 67 2S -0.00146 0.02377 -0.00713 -0.01217 -0.00586 68 3PX 0.00001 0.00033 -0.00028 -0.00007 0.00002 69 3PY 0.00051 -0.00022 -0.00042 -0.00029 0.00008 70 3PZ 0.00047 0.00060 0.00004 -0.00015 -0.00008 71 7 O 1S 0.03836 0.00421 -0.01053 0.01052 -0.00433 72 2S -0.09607 -0.01414 0.02128 -0.02414 0.01085 73 2PX -0.04268 -0.03257 -0.01522 -0.03779 0.00563 74 2PY -0.07596 0.00458 0.05340 -0.00668 -0.01359 75 2PZ -0.06677 -0.07496 -0.01920 -0.02626 -0.03012 76 3S -0.14958 -0.01549 0.01471 -0.04217 0.00914 77 3PX -0.00858 -0.02045 -0.00413 -0.00984 0.00590 78 3PY -0.05520 0.00422 0.03370 -0.00644 -0.00914 79 3PZ -0.04315 -0.03447 -0.01514 -0.02742 -0.02102 80 4XX 0.00691 -0.00364 0.00284 0.00445 -0.00036 81 4YY 0.00296 -0.00009 -0.00295 0.00124 0.00076 82 4ZZ 0.00151 0.00283 0.00054 -0.00284 -0.00007 83 4XY 0.00537 0.00153 -0.00204 0.00195 -0.00026 84 4XZ 0.00476 0.00087 0.00035 -0.00220 0.00020 85 4YZ 0.00397 0.00471 -0.00132 -0.00033 0.00101 86 8 H 1S 0.12976 -0.02490 0.03210 -0.05938 -0.00999 87 2S 0.04521 0.00072 0.02047 -0.05996 -0.00791 88 3PX 0.00119 0.00296 -0.00052 -0.00349 -0.00005 89 3PY -0.00600 -0.00007 0.00053 0.00336 0.00054 90 3PZ 0.00696 -0.00329 0.00245 0.00127 -0.00008 91 9 H 1S -0.06617 0.00365 0.02667 -0.00044 0.00313 92 2S -0.05893 0.00301 0.02696 0.00169 0.00462 93 3PX -0.00187 0.00187 -0.00006 -0.00158 -0.00007 94 3PY -0.00036 0.00072 -0.00079 -0.00157 -0.00021 95 3PZ -0.00117 -0.00099 0.00132 0.00152 0.00010 96 10 C 1S 0.00454 -0.00208 -0.00091 0.00232 0.00001 97 2S -0.02179 0.00059 0.00826 -0.00944 0.00005 98 2PX -0.03780 0.07119 -0.03291 -0.05464 -0.00211 99 2PY -0.00874 0.02046 -0.00897 -0.00642 -0.00070 100 2PZ 0.05648 -0.03053 -0.00239 0.04629 0.00083 101 3S -0.02056 0.01303 0.00933 -0.01177 -0.00069 102 3PX -0.03622 0.05644 -0.02581 -0.05295 -0.00208 103 3PY -0.01017 0.01891 -0.00614 -0.01382 -0.00089 104 3PZ 0.02588 -0.03550 0.00991 0.03420 0.00113 105 4XX 0.00092 -0.00003 -0.00008 0.00055 0.00002 106 4YY 0.00168 0.00046 -0.00092 0.00018 0.00001 107 4ZZ -0.00096 -0.00036 0.00066 0.00053 0.00006 108 4XY -0.00078 0.00055 0.00036 -0.00053 0.00012 109 4XZ -0.00049 0.00022 0.00033 -0.00052 0.00005 110 4YZ -0.00130 -0.00131 0.00110 -0.00093 -0.00002 111 11 C 1S 0.00662 -0.00458 0.00202 0.00798 -0.00004 112 2S 0.00453 0.01730 -0.01290 -0.00813 -0.00020 113 2PX -0.02267 0.01952 0.00359 -0.01315 0.00257 114 2PY 0.01021 -0.00414 -0.00219 0.00075 -0.00019 115 2PZ -0.01022 -0.04112 0.02455 0.00180 0.00024 116 3S 0.00499 -0.00737 -0.00721 0.00003 -0.00233 117 3PX -0.02086 0.02863 -0.00570 -0.01769 0.00090 118 3PY 0.00132 0.00341 -0.00061 -0.00463 -0.00055 119 3PZ 0.01322 -0.01746 0.00809 0.01146 0.00142 120 4XX -0.00027 0.00016 0.00006 -0.00110 -0.00009 121 4YY -0.00230 0.00136 0.00048 -0.00165 -0.00001 122 4ZZ 0.00321 -0.00307 0.00101 0.00343 0.00039 123 4XY 0.00222 -0.00436 0.00216 0.00341 0.00020 124 4XZ -0.00152 0.00187 -0.00099 -0.00288 -0.00001 125 4YZ -0.00224 -0.00026 0.00060 -0.00171 0.00006 126 12 C 1S 0.01783 -0.00394 0.00120 0.00157 -0.00154 127 2S -0.00035 0.00920 -0.00849 0.00807 0.00286 128 2PX 0.06224 -0.05056 0.02929 0.07933 0.00316 129 2PY -0.05297 0.02743 0.01200 -0.02686 -0.00269 130 2PZ -0.00931 0.06092 -0.03101 -0.03960 -0.00626 131 3S 0.02186 0.00098 -0.00180 0.02963 0.00836 132 3PX 0.02467 -0.03344 0.02077 0.04745 0.00312 133 3PY -0.02268 0.01165 0.00018 -0.02043 -0.00322 134 3PZ -0.02196 0.04192 -0.02196 -0.03735 -0.00507 135 4XX 0.00242 -0.00274 0.00178 0.00221 -0.00012 136 4YY -0.00304 0.00179 0.00007 -0.00115 -0.00005 137 4ZZ 0.00143 -0.00159 -0.00047 -0.00015 -0.00016 138 4XY -0.00223 0.00132 0.00003 -0.00229 0.00004 139 4XZ -0.00514 0.00472 -0.00240 -0.00341 0.00028 140 4YZ 0.00088 -0.00272 0.00081 0.00122 0.00015 141 13 C 1S 0.00826 -0.00785 0.00414 0.00152 -0.00121 142 2S -0.02100 0.00908 -0.00678 -0.01228 0.00210 143 2PX -0.04145 0.00597 -0.02410 -0.02789 0.00455 144 2PY -0.00996 -0.00205 -0.00366 0.00365 0.00032 145 2PZ 0.02657 -0.00188 0.01461 -0.00527 -0.00062 146 3S -0.03464 0.01865 -0.01327 -0.02317 0.00012 147 3PX -0.02481 0.00013 -0.00940 -0.01443 0.00113 148 3PY -0.01999 0.01025 -0.00331 -0.00788 -0.00010 149 3PZ 0.00762 -0.00008 0.00639 -0.00842 -0.00191 150 4XX 0.00525 -0.00421 0.00233 0.00464 0.00011 151 4YY -0.00173 0.00208 -0.00013 -0.00184 -0.00009 152 4ZZ -0.00205 0.00230 -0.00211 -0.00210 -0.00017 153 4XY -0.00158 -0.00004 -0.00067 -0.00087 0.00012 154 4XZ -0.00204 0.00134 -0.00135 -0.00143 0.00015 155 4YZ 0.00048 0.00032 0.00047 -0.00071 -0.00009 156 14 C 1S 0.00727 -0.00591 0.00044 0.00717 -0.00010 157 2S -0.01042 0.01726 -0.00261 -0.00981 0.00013 158 2PX -0.02011 0.02308 0.00450 -0.01219 0.00060 159 2PY -0.00957 0.00280 0.00318 -0.01139 0.00024 160 2PZ -0.01715 0.01140 -0.00692 -0.00836 -0.00039 161 3S -0.02799 0.04590 -0.01521 -0.04288 -0.00152 162 3PX -0.00212 0.00724 0.00027 -0.00375 0.00060 163 3PY -0.00924 -0.00217 0.00744 -0.00138 0.00042 164 3PZ -0.00952 0.00972 -0.00360 -0.00885 -0.00028 165 4XX -0.00023 -0.00088 0.00005 0.00078 -0.00008 166 4YY 0.00022 0.00074 -0.00061 -0.00080 0.00003 167 4ZZ 0.00042 -0.00064 0.00086 0.00024 -0.00002 168 4XY -0.00092 -0.00072 -0.00058 -0.00034 0.00010 169 4XZ -0.00149 0.00122 0.00027 -0.00103 0.00003 170 4YZ 0.00071 -0.00046 0.00094 0.00028 0.00003 171 15 C 1S -0.00102 -0.00347 0.00084 0.00248 -0.00024 172 2S -0.02263 0.00999 0.00518 -0.01776 0.00003 173 2PX -0.01686 -0.00050 -0.00011 -0.00967 -0.00067 174 2PY -0.05545 0.00585 0.01939 -0.00866 0.00030 175 2PZ -0.00323 -0.02131 0.01342 -0.00812 0.00043 176 3S -0.02387 -0.00085 0.01046 -0.00774 0.00044 177 3PX -0.01320 0.01079 -0.00578 -0.01808 -0.00102 178 3PY -0.01007 -0.00604 0.00349 0.00488 0.00073 179 3PZ 0.00773 -0.00863 -0.00170 -0.00739 -0.00026 180 4XX -0.00053 0.00083 -0.00051 0.00051 -0.00006 181 4YY 0.00201 0.00032 -0.00105 -0.00025 -0.00007 182 4ZZ 0.00047 -0.00253 0.00176 0.00204 0.00009 183 4XY 0.00024 -0.00055 -0.00015 0.00052 -0.00006 184 4XZ -0.00264 0.00448 -0.00164 -0.00430 -0.00016 185 4YZ -0.00137 0.00039 0.00030 -0.00125 -0.00001 186 16 H 1S -0.03048 0.01745 0.00698 -0.00759 0.00003 187 2S -0.03685 0.02226 0.00542 -0.01472 -0.00145 188 3PX 0.00197 -0.00170 0.00094 0.00212 0.00007 189 3PY 0.00057 -0.00004 -0.00041 -0.00063 -0.00007 190 3PZ -0.00039 0.00132 -0.00068 -0.00092 -0.00011 191 17 H 1S -0.00616 -0.01369 0.00904 -0.00417 0.00119 192 2S -0.00903 -0.02285 0.01402 -0.00064 0.00103 193 3PX -0.00029 0.00094 -0.00014 -0.00035 0.00007 194 3PY 0.00029 0.00019 -0.00019 0.00014 -0.00001 195 3PZ 0.00029 -0.00064 0.00025 0.00051 0.00002 196 18 H 1S 0.01073 0.00076 -0.00500 0.00664 0.00002 197 2S 0.01573 0.00637 -0.00949 0.00645 0.00011 198 3PX -0.00148 0.00205 -0.00071 -0.00178 -0.00005 199 3PY 0.00002 0.00031 -0.00022 0.00003 -0.00001 200 3PZ 0.00077 -0.00088 0.00035 0.00105 0.00004 201 19 H 1S 0.02520 0.00216 -0.01184 -0.00324 -0.00031 202 2S 0.03519 -0.00195 -0.01610 0.00159 0.00010 203 3PX -0.00069 -0.00004 0.00017 -0.00007 0.00001 204 3PY 0.00059 0.00014 -0.00041 -0.00026 0.00001 205 3PZ 0.00022 -0.00040 0.00019 -0.00007 0.00001 206 20 H 1S 0.00198 -0.00679 -0.00690 0.00430 -0.00018 207 2S 0.00714 -0.02205 -0.00344 0.01738 0.00087 208 3PX -0.00013 0.00016 -0.00024 0.00005 0.00002 209 3PY 0.00028 -0.00020 0.00009 0.00012 -0.00002 210 3PZ -0.00019 0.00018 -0.00001 -0.00007 -0.00002 211 21 H 1S 0.00874 -0.00229 0.00598 0.00380 0.00036 212 2S 0.01346 -0.01128 0.01196 0.00877 0.00060 213 3PX -0.00043 0.00034 0.00021 -0.00011 0.00000 214 3PY -0.00002 0.00011 -0.00003 -0.00030 -0.00001 215 3PZ 0.00012 0.00023 0.00004 0.00004 0.00002 216 22 H 1S 0.03014 -0.01114 0.01925 0.02199 -0.00130 217 2S 0.04695 -0.03224 0.02822 0.04222 -0.00036 218 3PX -0.00017 0.00033 0.00011 -0.00032 -0.00001 219 3PY -0.00062 0.00034 -0.00043 -0.00046 0.00000 220 3PZ 0.00000 0.00022 -0.00011 -0.00066 -0.00001 221 23 H 1S -0.03065 0.00972 -0.01709 -0.00800 0.00066 222 2S -0.02610 0.01068 -0.01813 -0.01245 -0.00134 223 3PX -0.00006 -0.00031 -0.00025 -0.00057 0.00005 224 3PY 0.00055 -0.00027 0.00030 0.00031 0.00000 225 3PZ -0.00107 0.00006 -0.00037 -0.00005 0.00008 56 57 58 59 60 56 4YY 0.00132 57 4ZZ -0.00012 0.00154 58 4XY -0.00012 -0.00042 0.00148 59 4XZ -0.00072 0.00034 0.00037 0.00154 60 4YZ 0.00001 0.00019 0.00046 0.00020 0.00146 61 5 H 1S 0.00009 -0.00326 0.00178 -0.00218 -0.00062 62 2S -0.00004 -0.00591 0.00293 -0.00411 -0.00031 63 3PX 0.00005 -0.00014 0.00012 -0.00006 0.00001 64 3PY -0.00002 0.00012 -0.00015 0.00005 -0.00007 65 3PZ 0.00002 0.00000 0.00004 0.00002 0.00005 66 6 H 1S 0.00061 0.00144 -0.00016 0.00064 0.00153 67 2S 0.00099 0.00381 -0.00068 0.00225 0.00351 68 3PX 0.00002 -0.00004 0.00006 -0.00001 0.00004 69 3PY -0.00004 -0.00002 -0.00012 -0.00007 -0.00012 70 3PZ 0.00004 -0.00001 0.00005 -0.00003 0.00007 71 7 O 1S 0.00196 0.00039 -0.00517 -0.00431 -0.00375 72 2S -0.00422 -0.00029 0.01184 0.00998 0.00814 73 2PX 0.00846 -0.00899 -0.00776 -0.02247 -0.01236 74 2PY 0.01648 -0.00253 0.01160 -0.01266 0.00870 75 2PZ 0.00768 0.02350 -0.01352 0.00391 0.00113 76 3S -0.00035 -0.00039 0.01612 0.00876 0.01294 77 3PX 0.00479 -0.00801 -0.00265 -0.01455 -0.00753 78 3PY 0.01106 -0.00142 0.00663 -0.00890 0.00524 79 3PZ 0.00492 0.01604 -0.00828 0.00430 0.00247 80 4XX -0.00017 0.00017 0.00028 0.00025 0.00004 81 4YY -0.00081 0.00011 -0.00089 0.00059 -0.00072 82 4ZZ 0.00011 -0.00017 -0.00007 -0.00037 -0.00023 83 4XY -0.00034 0.00009 0.00018 0.00099 0.00049 84 4XZ -0.00025 -0.00036 0.00027 0.00043 -0.00005 85 4YZ -0.00019 -0.00107 0.00036 -0.00015 0.00009 86 8 H 1S -0.00264 0.00150 -0.00559 0.00265 -0.01023 87 2S -0.00148 0.00416 -0.00541 0.00287 -0.00887 88 3PX -0.00013 -0.00002 0.00000 0.00029 0.00005 89 3PY -0.00009 0.00015 0.00020 0.00000 0.00020 90 3PZ -0.00024 -0.00011 0.00005 0.00011 -0.00027 91 9 H 1S 0.00074 0.00230 0.00222 0.00097 0.00657 92 2S -0.00270 0.00405 0.00046 0.00164 0.00670 93 3PX 0.00010 0.00010 -0.00023 -0.00006 0.00026 94 3PY 0.00024 -0.00008 -0.00005 -0.00008 0.00028 95 3PZ 0.00014 -0.00005 0.00021 0.00001 -0.00010 96 10 C 1S -0.00012 -0.00036 0.00025 -0.00011 -0.00010 97 2S 0.00013 0.00064 -0.00066 -0.00006 0.00081 98 2PX -0.00028 0.00331 -0.00046 -0.00001 -0.00019 99 2PY 0.00068 0.00033 -0.00016 0.00046 -0.00012 100 2PZ 0.00074 -0.00241 0.00091 0.00049 -0.00102 101 3S 0.00014 0.00075 0.00037 0.00213 -0.00024 102 3PX -0.00007 0.00279 -0.00128 0.00010 0.00056 103 3PY 0.00066 0.00001 0.00022 0.00091 -0.00083 104 3PZ 0.00066 -0.00198 0.00035 -0.00080 -0.00080 105 4XX 0.00001 -0.00003 -0.00008 -0.00003 0.00008 106 4YY -0.00002 0.00000 -0.00010 -0.00008 0.00011 107 4ZZ 0.00000 -0.00008 0.00027 0.00007 -0.00030 108 4XY -0.00011 0.00011 -0.00032 -0.00031 0.00035 109 4XZ -0.00005 0.00005 -0.00014 -0.00004 0.00021 110 4YZ 0.00007 -0.00006 0.00003 0.00014 -0.00004 111 11 C 1S -0.00031 -0.00116 0.00014 0.00022 0.00010 112 2S -0.00027 0.00083 0.00008 -0.00053 -0.00036 113 2PX -0.00239 0.00282 -0.00507 -0.00619 0.00559 114 2PY -0.00031 -0.00002 0.00102 0.00018 -0.00100 115 2PZ 0.00212 -0.00305 0.00188 0.00386 -0.00279 116 3S -0.00021 0.00312 -0.00158 0.00081 0.00043 117 3PX -0.00148 0.00273 -0.00378 -0.00409 0.00500 118 3PY 0.00024 -0.00039 0.00109 0.00086 -0.00182 119 3PZ 0.00062 -0.00309 0.00266 0.00169 -0.00277 120 4XX 0.00003 -0.00001 0.00003 0.00021 -0.00004 121 4YY 0.00011 -0.00007 -0.00006 0.00009 -0.00001 122 4ZZ -0.00020 -0.00014 -0.00002 -0.00039 -0.00004 123 4XY -0.00004 -0.00014 -0.00001 -0.00013 0.00004 124 4XZ 0.00005 -0.00002 0.00002 0.00010 -0.00007 125 4YZ -0.00003 0.00000 0.00002 0.00001 -0.00005 126 12 C 1S 0.00006 -0.00038 0.00076 0.00155 -0.00080 127 2S -0.00097 0.00006 -0.00191 -0.00359 0.00199 128 2PX -0.00261 -0.00011 -0.00197 -0.00756 0.00155 129 2PY 0.00364 -0.00048 -0.00134 0.00316 0.00117 130 2PZ 0.00202 0.00240 0.00200 0.00471 -0.00146 131 3S -0.00320 -0.00356 -0.00020 -0.00508 0.00152 132 3PX -0.00165 0.00000 -0.00137 -0.00541 0.00258 133 3PY 0.00156 0.00192 -0.00192 0.00253 0.00042 134 3PZ 0.00230 0.00164 0.00151 0.00376 0.00004 135 4XX -0.00014 0.00018 0.00004 0.00011 0.00006 136 4YY 0.00019 -0.00001 -0.00009 0.00003 0.00009 137 4ZZ 0.00003 -0.00001 0.00015 0.00020 -0.00034 138 4XY 0.00005 0.00000 -0.00002 0.00020 0.00001 139 4XZ -0.00007 0.00013 -0.00020 -0.00020 0.00043 140 4YZ -0.00002 -0.00014 0.00001 -0.00009 -0.00004 141 13 C 1S 0.00003 -0.00032 0.00010 -0.00010 -0.00075 142 2S -0.00076 0.00012 -0.00024 0.00035 0.00130 143 2PX -0.00126 -0.00062 -0.00063 -0.00038 0.00159 144 2PY -0.00030 -0.00029 0.00025 0.00019 -0.00034 145 2PZ -0.00030 0.00021 -0.00058 -0.00093 -0.00031 146 3S 0.00047 0.00214 -0.00222 -0.00141 0.00416 147 3PX 0.00041 -0.00022 -0.00031 -0.00066 0.00025 148 3PY -0.00001 0.00034 0.00054 0.00089 0.00072 149 3PZ 0.00010 0.00137 -0.00074 0.00065 0.00018 150 4XX -0.00013 -0.00006 -0.00006 -0.00040 -0.00007 151 4YY 0.00009 0.00006 -0.00005 0.00014 0.00009 152 4ZZ 0.00004 0.00009 0.00009 0.00034 -0.00003 153 4XY 0.00001 -0.00005 -0.00003 0.00000 0.00006 154 4XZ -0.00004 0.00003 -0.00002 -0.00001 0.00011 155 4YZ 0.00004 0.00000 -0.00004 0.00003 0.00003 156 14 C 1S 0.00005 -0.00042 0.00009 -0.00026 -0.00024 157 2S 0.00020 0.00080 -0.00063 0.00038 0.00045 158 2PX -0.00046 0.00089 -0.00113 0.00026 0.00107 159 2PY 0.00042 -0.00004 0.00033 0.00050 0.00041 160 2PZ 0.00058 0.00082 0.00012 0.00017 0.00006 161 3S -0.00023 0.00227 -0.00085 0.00295 0.00158 162 3PX -0.00082 0.00035 -0.00020 0.00043 0.00078 163 3PY 0.00025 -0.00040 0.00109 0.00112 -0.00020 164 3PZ 0.00007 0.00076 -0.00024 0.00057 0.00040 165 4XX 0.00008 -0.00007 0.00033 0.00008 -0.00038 166 4YY -0.00002 0.00003 -0.00014 -0.00004 0.00016 167 4ZZ -0.00005 0.00003 -0.00022 -0.00007 0.00021 168 4XY -0.00003 -0.00005 0.00006 -0.00001 -0.00002 169 4XZ -0.00004 0.00008 -0.00009 0.00002 0.00009 170 4YZ -0.00004 -0.00003 0.00005 -0.00001 -0.00008 171 15 C 1S -0.00003 -0.00020 -0.00027 -0.00015 0.00060 172 2S 0.00006 0.00083 0.00019 0.00054 -0.00045 173 2PX 0.00072 -0.00089 0.00551 0.00236 -0.00615 174 2PY 0.00006 0.00047 0.00271 0.00128 -0.00231 175 2PZ -0.00095 0.00058 -0.00400 -0.00226 0.00476 176 3S 0.00123 -0.00076 0.00059 -0.00073 -0.00289 177 3PX 0.00045 -0.00013 0.00346 0.00248 -0.00441 178 3PY 0.00033 -0.00093 0.00129 -0.00088 -0.00186 179 3PZ -0.00030 0.00042 -0.00332 -0.00206 0.00376 180 4XX 0.00005 0.00005 0.00015 0.00011 -0.00021 181 4YY -0.00002 0.00000 -0.00012 -0.00004 0.00009 182 4ZZ -0.00004 -0.00006 0.00007 0.00004 0.00005 183 4XY 0.00004 -0.00007 0.00012 -0.00008 -0.00015 184 4XZ -0.00006 0.00024 -0.00029 -0.00002 0.00019 185 4YZ -0.00005 0.00010 -0.00014 0.00001 0.00015 186 16 H 1S 0.00176 -0.00054 -0.00181 -0.00029 0.00182 187 2S 0.00269 -0.00058 -0.00038 0.00075 0.00153 188 3PX -0.00008 0.00001 -0.00002 -0.00016 0.00001 189 3PY -0.00003 0.00003 0.00007 0.00012 -0.00011 190 3PZ 0.00005 0.00003 0.00003 0.00010 -0.00002 191 17 H 1S -0.00012 -0.00047 -0.00007 -0.00032 -0.00028 192 2S -0.00006 -0.00032 -0.00030 -0.00055 0.00018 193 3PX -0.00007 0.00006 -0.00014 -0.00017 0.00015 194 3PY -0.00001 0.00000 0.00002 0.00001 -0.00001 195 3PZ 0.00003 -0.00009 0.00006 0.00007 -0.00009 196 18 H 1S 0.00006 -0.00005 0.00048 0.00018 -0.00053 197 2S -0.00011 -0.00028 0.00121 0.00043 -0.00107 198 3PX -0.00001 0.00008 -0.00002 0.00001 0.00002 199 3PY 0.00001 0.00001 0.00001 0.00001 0.00000 200 3PZ 0.00000 -0.00006 0.00003 0.00000 -0.00002 201 19 H 1S 0.00015 -0.00011 -0.00119 -0.00046 0.00070 202 2S -0.00003 -0.00053 -0.00162 -0.00140 0.00140 203 3PX 0.00000 -0.00002 0.00017 0.00010 -0.00017 204 3PY 0.00001 -0.00001 0.00002 0.00000 -0.00005 205 3PZ -0.00001 0.00000 -0.00009 -0.00007 0.00010 206 20 H 1S 0.00044 -0.00033 0.00133 0.00026 -0.00137 207 2S 0.00029 -0.00152 0.00309 0.00025 -0.00278 208 3PX 0.00000 0.00001 -0.00002 -0.00001 0.00003 209 3PY 0.00002 -0.00001 0.00004 0.00000 -0.00004 210 3PZ 0.00001 0.00002 -0.00004 -0.00002 0.00004 211 21 H 1S -0.00058 0.00000 -0.00086 -0.00030 0.00066 212 2S -0.00083 -0.00010 -0.00118 -0.00058 0.00118 213 3PX 0.00002 0.00002 0.00000 0.00000 0.00002 214 3PY 0.00001 0.00000 -0.00002 0.00001 0.00002 215 3PZ -0.00001 0.00001 -0.00001 0.00001 -0.00001 216 22 H 1S -0.00002 0.00009 0.00002 -0.00094 -0.00073 217 2S -0.00007 -0.00115 0.00049 -0.00250 -0.00209 218 3PX 0.00000 -0.00001 0.00001 0.00003 -0.00001 219 3PY -0.00001 0.00001 -0.00001 0.00004 0.00001 220 3PZ 0.00000 -0.00001 0.00000 0.00004 0.00000 221 23 H 1S -0.00003 0.00018 0.00051 0.00148 0.00031 222 2S 0.00049 0.00084 0.00068 0.00278 -0.00080 223 3PX -0.00004 -0.00001 -0.00004 0.00001 -0.00001 224 3PY -0.00001 -0.00001 -0.00001 -0.00004 -0.00004 225 3PZ -0.00002 -0.00001 0.00000 0.00001 0.00003 61 62 63 64 65 61 5 H 1S 0.22668 62 2S 0.18422 0.18669 63 3PX 0.00207 0.00133 0.00013 64 3PY 0.00000 0.00000 0.00000 0.00008 65 3PZ -0.00881 -0.00562 -0.00008 0.00000 0.00048 66 6 H 1S -0.04435 -0.08109 0.00354 0.00000 -0.00078 67 2S -0.08239 -0.10888 0.00198 0.00000 0.00160 68 3PX -0.00021 0.00200 -0.00013 0.00000 0.00020 69 3PY 0.00000 0.00000 0.00000 0.00003 0.00000 70 3PZ 0.00390 0.00231 0.00010 0.00000 -0.00018 71 7 O 1S 0.00859 0.00370 0.00037 -0.00023 0.00052 72 2S -0.02004 -0.00798 -0.00084 0.00045 -0.00073 73 2PX 0.01804 0.05844 -0.00023 0.00018 -0.00160 74 2PY 0.01377 0.03341 0.00185 -0.00281 0.00193 75 2PZ -0.07281 -0.14383 -0.00245 0.00411 -0.00064 76 3S -0.04237 -0.02101 -0.00115 0.00011 0.00030 77 3PX 0.02132 0.05356 0.00004 -0.00044 -0.00084 78 3PY 0.00872 0.02200 0.00106 -0.00175 0.00114 79 3PZ -0.06198 -0.10767 -0.00167 0.00254 0.00024 80 4XX -0.00189 -0.00286 0.00013 0.00001 0.00011 81 4YY 0.00003 -0.00209 -0.00011 0.00013 -0.00024 82 4ZZ 0.00544 0.00619 0.00004 -0.00004 -0.00009 83 4XY -0.00042 -0.00120 -0.00007 0.00002 0.00013 84 4XZ 0.00278 0.00245 0.00007 -0.00001 -0.00012 85 4YZ -0.00187 0.00240 0.00007 -0.00016 0.00026 86 8 H 1S -0.00681 -0.01637 -0.00061 0.00058 -0.00024 87 2S -0.01608 -0.02735 -0.00093 0.00059 -0.00009 88 3PX 0.00018 0.00009 -0.00001 -0.00001 -0.00001 89 3PY 0.00033 0.00042 0.00002 0.00000 0.00000 90 3PZ 0.00050 0.00051 0.00002 0.00000 -0.00001 91 9 H 1S -0.00681 -0.01636 -0.00061 -0.00058 -0.00024 92 2S -0.01607 -0.02735 -0.00093 -0.00059 -0.00009 93 3PX 0.00018 0.00009 -0.00001 0.00001 -0.00001 94 3PY -0.00033 -0.00042 -0.00002 0.00000 0.00000 95 3PZ 0.00050 0.00051 0.00002 0.00000 -0.00001 96 10 C 1S 0.00162 0.00261 0.00032 0.00006 -0.00014 97 2S -0.00230 -0.00105 -0.00037 -0.00008 0.00024 98 2PX -0.01206 0.02051 -0.00204 0.00003 0.00043 99 2PY -0.00240 -0.00590 -0.00001 0.00010 0.00004 100 2PZ 0.00209 -0.00046 0.00049 -0.00037 0.00003 101 3S -0.01338 -0.02270 -0.00038 -0.00053 0.00036 102 3PX -0.01202 0.00691 -0.00144 0.00009 0.00033 103 3PY 0.00029 -0.00105 -0.00003 -0.00004 -0.00007 104 3PZ 0.00861 0.00856 0.00059 0.00005 -0.00011 105 4XX 0.00070 0.00022 0.00002 -0.00001 -0.00004 106 4YY 0.00004 0.00003 0.00000 0.00001 0.00000 107 4ZZ 0.00061 0.00178 0.00000 0.00001 0.00000 108 4XY -0.00028 0.00042 -0.00006 0.00000 0.00000 109 4XZ -0.00013 -0.00013 0.00000 0.00000 0.00001 110 4YZ 0.00011 -0.00060 0.00004 0.00002 -0.00001 111 11 C 1S 0.00162 0.00261 0.00032 -0.00006 -0.00014 112 2S -0.00230 -0.00105 -0.00037 0.00008 0.00024 113 2PX -0.01206 0.02051 -0.00204 -0.00003 0.00043 114 2PY 0.00240 0.00590 0.00001 0.00010 -0.00004 115 2PZ 0.00209 -0.00045 0.00049 0.00037 0.00003 116 3S -0.01338 -0.02270 -0.00038 0.00053 0.00036 117 3PX -0.01202 0.00691 -0.00144 -0.00009 0.00033 118 3PY -0.00029 0.00105 0.00003 -0.00004 0.00007 119 3PZ 0.00861 0.00856 0.00059 -0.00005 -0.00011 120 4XX 0.00070 0.00022 0.00002 0.00001 -0.00004 121 4YY 0.00004 0.00003 0.00000 -0.00001 0.00000 122 4ZZ 0.00061 0.00178 0.00000 -0.00001 0.00000 123 4XY 0.00028 -0.00042 0.00006 0.00000 0.00000 124 4XZ -0.00013 -0.00014 0.00000 0.00000 0.00001 125 4YZ -0.00011 0.00060 -0.00004 0.00002 0.00001 126 12 C 1S -0.00136 -0.00272 -0.00007 0.00014 0.00000 127 2S 0.00172 0.00404 -0.00005 -0.00022 -0.00003 128 2PX 0.00770 0.02159 -0.00020 -0.00024 0.00003 129 2PY -0.00189 -0.00690 0.00018 0.00014 -0.00006 130 2PZ -0.00405 -0.01884 0.00017 0.00008 0.00001 131 3S 0.01908 0.03508 0.00019 -0.00054 -0.00033 132 3PX 0.00149 0.01074 -0.00010 -0.00025 0.00010 133 3PY -0.01101 -0.02175 -0.00011 0.00028 0.00012 134 3PZ -0.00689 -0.01695 0.00008 0.00008 0.00006 135 4XX -0.00065 -0.00054 -0.00003 0.00002 0.00002 136 4YY -0.00008 -0.00034 0.00000 0.00000 0.00000 137 4ZZ 0.00018 -0.00055 0.00002 0.00001 -0.00001 138 4XY -0.00004 -0.00068 0.00002 0.00000 -0.00001 139 4XZ -0.00050 0.00065 -0.00009 -0.00002 0.00001 140 4YZ 0.00013 0.00075 0.00000 0.00001 0.00000 141 13 C 1S 0.00094 0.00038 0.00006 0.00002 -0.00004 142 2S -0.00183 -0.00040 -0.00015 -0.00005 0.00004 143 2PX -0.00230 -0.00162 -0.00008 -0.00013 0.00000 144 2PY -0.00003 0.00439 -0.00017 0.00000 0.00003 145 2PZ -0.00347 0.00089 -0.00028 0.00011 0.00006 146 3S -0.01371 -0.01475 -0.00043 -0.00017 0.00031 147 3PX -0.00173 -0.00150 -0.00003 -0.00007 0.00003 148 3PY -0.00294 0.00009 -0.00020 0.00002 0.00009 149 3PZ -0.00787 -0.01069 -0.00019 0.00018 0.00012 150 4XX 0.00031 0.00125 -0.00002 0.00000 0.00000 151 4YY -0.00028 -0.00047 -0.00001 0.00001 0.00000 152 4ZZ -0.00030 -0.00130 0.00002 0.00000 0.00000 153 4XY 0.00002 -0.00003 0.00000 -0.00001 0.00000 154 4XZ -0.00014 -0.00031 0.00000 -0.00001 0.00000 155 4YZ -0.00024 -0.00046 0.00000 0.00001 0.00000 156 14 C 1S 0.00094 0.00038 0.00006 -0.00002 -0.00004 157 2S -0.00183 -0.00040 -0.00015 0.00005 0.00004 158 2PX -0.00230 -0.00162 -0.00008 0.00013 0.00000 159 2PY 0.00003 -0.00439 0.00017 0.00000 -0.00003 160 2PZ -0.00347 0.00089 -0.00028 -0.00011 0.00006 161 3S -0.01371 -0.01474 -0.00043 0.00017 0.00031 162 3PX -0.00173 -0.00150 -0.00003 0.00007 0.00003 163 3PY 0.00294 -0.00009 0.00020 0.00002 -0.00009 164 3PZ -0.00787 -0.01068 -0.00019 -0.00018 0.00012 165 4XX 0.00031 0.00125 -0.00002 0.00000 0.00000 166 4YY -0.00028 -0.00048 -0.00001 -0.00001 0.00000 167 4ZZ -0.00030 -0.00130 0.00002 0.00000 0.00000 168 4XY -0.00002 0.00003 0.00000 -0.00001 0.00000 169 4XZ -0.00014 -0.00031 0.00000 0.00001 0.00000 170 4YZ 0.00024 0.00046 0.00000 0.00001 0.00000 171 15 C 1S -0.00136 -0.00272 -0.00007 -0.00014 0.00000 172 2S 0.00172 0.00404 -0.00005 0.00022 -0.00003 173 2PX 0.00770 0.02159 -0.00020 0.00024 0.00003 174 2PY 0.00189 0.00690 -0.00018 0.00014 0.00006 175 2PZ -0.00405 -0.01884 0.00017 -0.00008 0.00001 176 3S 0.01908 0.03507 0.00019 0.00053 -0.00033 177 3PX 0.00149 0.01074 -0.00010 0.00025 0.00010 178 3PY 0.01101 0.02175 0.00011 0.00028 -0.00012 179 3PZ -0.00689 -0.01695 0.00008 -0.00008 0.00006 180 4XX -0.00065 -0.00054 -0.00003 -0.00002 0.00002 181 4YY -0.00008 -0.00034 0.00000 0.00000 0.00000 182 4ZZ 0.00018 -0.00056 0.00002 -0.00001 -0.00001 183 4XY 0.00004 0.00068 -0.00002 0.00000 0.00001 184 4XZ -0.00050 0.00065 -0.00009 0.00002 0.00001 185 4YZ -0.00013 -0.00075 0.00000 0.00001 0.00000 186 16 H 1S 0.00093 0.00011 0.00010 -0.00005 -0.00007 187 2S 0.00114 -0.00032 0.00020 -0.00005 -0.00006 188 3PX 0.00023 0.00046 0.00000 -0.00001 0.00000 189 3PY -0.00017 -0.00034 0.00000 0.00001 0.00000 190 3PZ -0.00008 -0.00030 0.00000 0.00000 0.00000 191 17 H 1S -0.00144 0.00783 -0.00043 0.00024 0.00019 192 2S 0.00190 0.00891 -0.00028 0.00031 0.00003 193 3PX 0.00019 0.00072 -0.00003 -0.00001 -0.00001 194 3PY 0.00002 -0.00021 0.00002 -0.00001 0.00000 195 3PZ 0.00018 -0.00022 0.00004 -0.00001 -0.00001 196 18 H 1S -0.00144 0.00783 -0.00043 -0.00024 0.00019 197 2S 0.00190 0.00891 -0.00028 -0.00031 0.00003 198 3PX 0.00019 0.00072 -0.00003 0.00001 -0.00001 199 3PY -0.00002 0.00021 -0.00002 -0.00001 0.00000 200 3PZ 0.00018 -0.00022 0.00004 0.00001 -0.00001 201 19 H 1S 0.00093 0.00011 0.00010 0.00005 -0.00007 202 2S 0.00114 -0.00032 0.00020 0.00005 -0.00006 203 3PX 0.00023 0.00046 0.00000 0.00001 0.00000 204 3PY 0.00017 0.00034 0.00000 0.00001 0.00000 205 3PZ -0.00008 -0.00030 0.00000 0.00000 0.00000 206 20 H 1S 0.00145 0.00570 -0.00010 -0.00007 0.00002 207 2S 0.00857 0.01597 0.00011 -0.00005 -0.00009 208 3PX -0.00001 0.00007 0.00000 0.00000 0.00000 209 3PY 0.00011 0.00019 0.00000 0.00000 0.00000 210 3PZ -0.00011 -0.00017 0.00000 0.00000 0.00000 211 21 H 1S 0.00002 -0.00315 0.00008 0.00007 -0.00001 212 2S -0.00288 -0.01118 0.00014 -0.00006 0.00001 213 3PX -0.00014 -0.00016 -0.00001 0.00000 0.00000 214 3PY -0.00008 -0.00031 0.00001 0.00000 0.00000 215 3PZ 0.00001 0.00006 0.00000 0.00000 0.00000 216 22 H 1S 0.00145 0.00570 -0.00010 0.00007 0.00002 217 2S 0.00857 0.01597 0.00011 0.00005 -0.00009 218 3PX -0.00001 0.00007 0.00000 0.00000 0.00000 219 3PY -0.00011 -0.00019 0.00000 0.00000 0.00000 220 3PZ -0.00011 -0.00017 0.00000 0.00000 0.00000 221 23 H 1S 0.00002 -0.00315 0.00008 -0.00007 -0.00001 222 2S -0.00288 -0.01118 0.00015 0.00006 0.00001 223 3PX -0.00014 -0.00016 -0.00001 0.00000 0.00000 224 3PY 0.00008 0.00031 -0.00001 0.00000 0.00000 225 3PZ 0.00001 0.00006 0.00000 0.00000 0.00000 66 67 68 69 70 66 6 H 1S 0.22720 67 2S 0.18463 0.18118 68 3PX -0.00855 -0.00551 0.00046 69 3PY 0.00000 0.00000 0.00000 0.00007 70 3PZ 0.00300 0.00192 -0.00013 0.00000 0.00014 71 7 O 1S 0.01006 0.00514 0.00057 -0.00032 0.00033 72 2S -0.02472 -0.01391 -0.00084 0.00066 -0.00084 73 2PX -0.05959 -0.10736 -0.00135 0.00367 -0.00145 74 2PY 0.01575 0.03876 0.00221 -0.00301 0.00181 75 2PZ 0.03315 0.08491 -0.00136 -0.00059 -0.00005 76 3S -0.04200 -0.01386 0.00013 0.00019 -0.00117 77 3PX -0.04871 -0.07985 -0.00022 0.00220 -0.00093 78 3PY 0.00893 0.02310 0.00133 -0.00188 0.00110 79 3PZ 0.03304 0.07489 -0.00081 -0.00080 0.00001 80 4XX 0.00643 0.00619 -0.00011 -0.00006 0.00009 81 4YY -0.00056 -0.00325 -0.00025 0.00015 -0.00011 82 4ZZ -0.00246 -0.00278 0.00014 0.00000 0.00008 83 4XY -0.00211 0.00124 0.00027 -0.00012 -0.00001 84 4XZ 0.00102 0.00012 -0.00007 0.00002 0.00007 85 4YZ 0.00001 -0.00089 0.00010 0.00002 -0.00006 86 8 H 1S -0.00056 -0.00219 -0.00034 0.00033 -0.00033 87 2S -0.00010 0.00403 -0.00032 0.00024 -0.00045 88 3PX 0.00058 0.00112 0.00000 -0.00001 0.00002 89 3PY 0.00001 -0.00031 0.00000 -0.00001 0.00000 90 3PZ -0.00008 -0.00083 -0.00001 0.00000 -0.00001 91 9 H 1S -0.00057 -0.00219 -0.00034 -0.00033 -0.00033 92 2S -0.00010 0.00402 -0.00032 -0.00024 -0.00045 93 3PX 0.00058 0.00112 0.00000 0.00001 0.00002 94 3PY -0.00001 0.00031 0.00000 -0.00001 0.00000 95 3PZ -0.00008 -0.00083 -0.00001 0.00000 -0.00001 96 10 C 1S -0.00086 -0.00046 -0.00015 0.00002 0.00014 97 2S 0.00070 0.00021 0.00010 -0.00006 -0.00011 98 2PX 0.00913 0.02987 0.00013 -0.00045 0.00002 99 2PY 0.00203 0.00623 0.00003 -0.00003 0.00007 100 2PZ -0.00137 -0.01013 -0.00013 0.00032 0.00000 101 3S 0.00479 0.00907 0.00002 0.00014 -0.00018 102 3PX 0.00918 0.02782 0.00009 -0.00029 0.00008 103 3PY 0.00166 0.00443 -0.00001 -0.00005 0.00010 104 3PZ -0.00625 -0.01813 -0.00005 0.00005 -0.00007 105 4XX -0.00004 0.00014 0.00000 0.00002 0.00002 106 4YY -0.00007 -0.00015 0.00000 0.00000 0.00000 107 4ZZ -0.00069 -0.00151 0.00000 -0.00004 -0.00002 108 4XY 0.00035 0.00120 0.00001 0.00003 0.00001 109 4XZ 0.00007 0.00022 0.00000 0.00001 0.00001 110 4YZ -0.00008 -0.00034 0.00000 -0.00002 0.00000 111 11 C 1S -0.00086 -0.00046 -0.00015 -0.00002 0.00014 112 2S 0.00070 0.00021 0.00010 0.00006 -0.00011 113 2PX 0.00913 0.02987 0.00013 0.00045 0.00002 114 2PY -0.00203 -0.00623 -0.00003 -0.00003 -0.00007 115 2PZ -0.00137 -0.01013 -0.00013 -0.00032 0.00000 116 3S 0.00479 0.00907 0.00002 -0.00014 -0.00018 117 3PX 0.00918 0.02782 0.00009 0.00029 0.00008 118 3PY -0.00166 -0.00443 0.00001 -0.00005 -0.00010 119 3PZ -0.00625 -0.01813 -0.00005 -0.00005 -0.00007 120 4XX -0.00004 0.00014 0.00000 -0.00002 0.00002 121 4YY -0.00007 -0.00015 0.00000 0.00000 0.00000 122 4ZZ -0.00069 -0.00151 0.00000 0.00004 -0.00002 123 4XY -0.00035 -0.00120 -0.00001 0.00003 -0.00001 124 4XZ 0.00007 0.00022 0.00000 -0.00001 0.00001 125 4YZ 0.00008 0.00034 0.00000 -0.00002 0.00000 126 12 C 1S 0.00154 0.00226 0.00002 -0.00010 0.00004 127 2S -0.00221 -0.00262 0.00008 0.00023 -0.00005 128 2PX -0.01053 -0.02248 0.00006 0.00086 -0.00040 129 2PY 0.00164 0.00360 -0.00003 -0.00018 0.00015 130 2PZ 0.00434 0.00774 0.00002 -0.00036 0.00012 131 3S -0.01572 -0.02920 0.00014 0.00068 -0.00019 132 3PX -0.00244 -0.00749 -0.00004 0.00054 -0.00016 133 3PY 0.00743 0.01443 -0.00009 -0.00015 0.00007 134 3PZ 0.01060 0.01858 -0.00008 -0.00047 0.00029 135 4XX 0.00087 0.00149 -0.00001 -0.00002 0.00000 136 4YY -0.00013 0.00012 0.00001 0.00001 0.00001 137 4ZZ -0.00032 -0.00090 0.00000 -0.00001 -0.00001 138 4XY 0.00013 0.00035 0.00000 -0.00001 0.00001 139 4XZ 0.00056 0.00200 0.00002 0.00001 0.00002 140 4YZ -0.00021 -0.00045 0.00000 0.00000 -0.00001 141 13 C 1S -0.00162 -0.00389 0.00000 0.00002 -0.00004 142 2S 0.00353 0.00842 0.00000 -0.00005 0.00012 143 2PX 0.00436 0.01125 0.00003 -0.00022 0.00020 144 2PY 0.00054 0.00176 0.00006 -0.00009 -0.00003 145 2PZ 0.00200 0.00613 -0.00006 0.00009 -0.00001 146 3S 0.01742 0.03410 -0.00010 -0.00012 0.00038 147 3PX 0.00111 0.00417 0.00003 -0.00018 0.00008 148 3PY 0.00483 0.00910 -0.00001 -0.00014 0.00008 149 3PZ 0.00620 0.01163 -0.00011 -0.00010 0.00003 150 4XX -0.00071 -0.00144 0.00000 0.00004 -0.00003 151 4YY 0.00043 0.00087 0.00000 -0.00001 0.00001 152 4ZZ 0.00054 0.00085 0.00000 -0.00003 0.00001 153 4XY 0.00002 0.00004 0.00000 -0.00001 0.00000 154 4XZ 0.00034 0.00075 0.00000 -0.00001 0.00001 155 4YZ 0.00023 0.00043 0.00000 0.00000 0.00001 156 14 C 1S -0.00162 -0.00389 0.00000 -0.00002 -0.00004 157 2S 0.00353 0.00842 0.00000 0.00005 0.00012 158 2PX 0.00436 0.01125 0.00003 0.00022 0.00020 159 2PY -0.00054 -0.00176 -0.00006 -0.00009 0.00003 160 2PZ 0.00200 0.00613 -0.00006 -0.00009 -0.00001 161 3S 0.01742 0.03410 -0.00010 0.00012 0.00038 162 3PX 0.00111 0.00417 0.00003 0.00018 0.00008 163 3PY -0.00483 -0.00910 0.00001 -0.00014 -0.00008 164 3PZ 0.00620 0.01163 -0.00011 0.00010 0.00003 165 4XX -0.00071 -0.00144 0.00000 -0.00004 -0.00003 166 4YY 0.00043 0.00087 0.00000 0.00001 0.00001 167 4ZZ 0.00054 0.00085 0.00000 0.00003 0.00001 168 4XY -0.00002 -0.00004 0.00000 -0.00001 0.00000 169 4XZ 0.00034 0.00075 0.00000 0.00001 0.00001 170 4YZ -0.00023 -0.00043 0.00000 0.00000 -0.00001 171 15 C 1S 0.00154 0.00226 0.00002 0.00010 0.00004 172 2S -0.00221 -0.00262 0.00008 -0.00023 -0.00005 173 2PX -0.01053 -0.02248 0.00006 -0.00086 -0.00040 174 2PY -0.00164 -0.00360 0.00003 -0.00018 -0.00015 175 2PZ 0.00434 0.00774 0.00002 0.00036 0.00012 176 3S -0.01572 -0.02919 0.00014 -0.00068 -0.00019 177 3PX -0.00244 -0.00749 -0.00004 -0.00054 -0.00016 178 3PY -0.00743 -0.01443 0.00009 -0.00015 -0.00007 179 3PZ 0.01060 0.01858 -0.00008 0.00046 0.00029 180 4XX 0.00087 0.00149 -0.00001 0.00002 0.00000 181 4YY -0.00013 0.00012 0.00001 -0.00001 0.00001 182 4ZZ -0.00032 -0.00090 0.00000 0.00001 -0.00001 183 4XY -0.00013 -0.00035 0.00000 -0.00001 -0.00001 184 4XZ 0.00056 0.00200 0.00002 -0.00001 0.00002 185 4YZ 0.00021 0.00045 0.00000 0.00000 0.00001 186 16 H 1S -0.00160 -0.00162 0.00003 0.00007 0.00005 187 2S 0.00009 0.00139 0.00003 -0.00017 0.00015 188 3PX -0.00025 -0.00053 0.00000 0.00002 -0.00001 189 3PY 0.00013 0.00024 0.00000 -0.00001 0.00000 190 3PZ 0.00003 0.00009 0.00000 -0.00001 0.00000 191 17 H 1S 0.00069 -0.00004 0.00001 -0.00001 -0.00007 192 2S -0.00060 -0.00102 0.00003 -0.00007 0.00000 193 3PX -0.00001 0.00048 0.00001 0.00002 0.00001 194 3PY -0.00003 -0.00015 0.00000 0.00000 0.00000 195 3PZ -0.00022 -0.00056 0.00000 0.00000 0.00000 196 18 H 1S 0.00069 -0.00004 0.00001 0.00001 -0.00007 197 2S -0.00061 -0.00102 0.00003 0.00007 0.00000 198 3PX -0.00001 0.00048 0.00001 -0.00002 0.00001 199 3PY 0.00003 0.00015 0.00000 0.00000 0.00000 200 3PZ -0.00022 -0.00056 0.00000 0.00000 0.00000 201 19 H 1S -0.00160 -0.00162 0.00003 -0.00007 0.00005 202 2S 0.00009 0.00139 0.00003 0.00017 0.00015 203 3PX -0.00025 -0.00053 0.00000 -0.00002 -0.00001 204 3PY -0.00013 -0.00024 0.00000 -0.00001 0.00000 205 3PZ 0.00003 0.00009 0.00000 0.00001 0.00000 206 20 H 1S -0.00316 -0.00629 0.00000 -0.00024 -0.00015 207 2S -0.01225 -0.02338 0.00007 -0.00038 -0.00031 208 3PX 0.00003 0.00012 0.00000 0.00000 0.00000 209 3PY -0.00015 -0.00032 0.00000 0.00000 0.00000 210 3PZ 0.00014 0.00028 0.00000 0.00000 0.00000 211 21 H 1S 0.00167 0.00250 0.00003 0.00019 0.00007 212 2S 0.00234 0.00291 -0.00002 0.00031 0.00002 213 3PX 0.00004 0.00014 0.00000 0.00000 0.00000 214 3PY 0.00010 0.00015 0.00000 0.00000 0.00000 215 3PZ 0.00003 0.00008 0.00000 0.00000 0.00000 216 22 H 1S -0.00316 -0.00629 0.00000 0.00024 -0.00015 217 2S -0.01225 -0.02338 0.00007 0.00038 -0.00031 218 3PX 0.00003 0.00012 0.00000 0.00000 0.00000 219 3PY 0.00015 0.00032 0.00000 0.00000 0.00000 220 3PZ 0.00014 0.00028 0.00000 0.00000 0.00000 221 23 H 1S 0.00167 0.00250 0.00003 -0.00019 0.00007 222 2S 0.00234 0.00291 -0.00002 -0.00031 0.00002 223 3PX 0.00004 0.00014 0.00000 0.00000 0.00000 224 3PY -0.00010 -0.00015 0.00000 0.00000 0.00000 225 3PZ 0.00003 0.00008 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 O 1S 2.07632 72 2S -0.17838 0.50195 73 2PX -0.01192 0.02554 0.62786 74 2PY -0.03962 0.07543 0.02438 0.65630 75 2PZ -0.00485 0.00411 -0.14153 0.03818 0.73493 76 3S -0.25233 0.60527 0.05185 0.21192 0.05366 77 3PX -0.00803 0.01666 0.39179 0.03247 -0.15826 78 3PY -0.02448 0.04701 0.03201 0.42430 0.03295 79 3PZ -0.00394 0.00346 -0.14457 0.04234 0.49145 80 4XX -0.01528 -0.00254 -0.01327 0.00440 0.00310 81 4YY -0.01245 -0.00872 0.00204 -0.03971 -0.00206 82 4ZZ -0.01291 -0.00760 0.00444 0.00529 -0.00749 83 4XY 0.00151 -0.00335 -0.02692 -0.00737 0.00426 84 4XZ -0.00391 0.00831 -0.00233 -0.00158 -0.00762 85 4YZ 0.00139 -0.00284 0.00384 -0.00261 -0.02924 86 8 H 1S 0.01342 -0.02912 0.01192 -0.01602 0.04410 87 2S 0.01437 -0.02996 0.01287 -0.02116 0.07712 88 3PX -0.00075 0.00158 -0.00361 -0.00121 -0.00218 89 3PY -0.00003 0.00049 -0.00123 -0.00132 -0.00118 90 3PZ -0.00043 0.00084 -0.00167 -0.00035 -0.00259 91 9 H 1S -0.00255 0.00796 -0.02587 -0.02162 -0.00717 92 2S -0.00170 0.00619 -0.04537 -0.04618 -0.00183 93 3PX 0.00022 -0.00065 -0.00077 0.00100 0.00131 94 3PY 0.00008 -0.00020 0.00052 0.00058 0.00155 95 3PZ 0.00019 -0.00012 0.00088 -0.00048 -0.00172 96 10 C 1S 0.00033 0.00026 0.00111 -0.00055 -0.00242 97 2S -0.00022 -0.00063 -0.00240 0.00148 0.00419 98 2PX 0.00088 -0.00091 -0.02187 0.00699 0.03227 99 2PY 0.00028 0.00109 -0.00002 0.00370 0.00293 100 2PZ -0.00030 0.00181 0.01268 -0.00155 -0.01577 101 3S -0.00420 0.01250 -0.00797 -0.00412 -0.00496 102 3PX 0.00105 -0.00215 -0.01942 0.00540 0.03447 103 3PY -0.00010 0.00166 -0.00122 0.00363 -0.00075 104 3PZ 0.00240 -0.00607 0.01615 0.00176 -0.01239 105 4XX 0.00013 -0.00048 -0.00006 -0.00006 -0.00035 106 4YY 0.00003 -0.00015 0.00062 0.00049 -0.00044 107 4ZZ -0.00003 0.00009 0.00000 -0.00048 -0.00150 108 4XY 0.00032 -0.00082 0.00144 0.00013 -0.00071 109 4XZ -0.00006 0.00004 -0.00008 0.00001 0.00015 110 4YZ -0.00017 0.00022 -0.00105 0.00001 0.00067 111 11 C 1S -0.00036 0.00144 -0.00145 -0.00062 -0.00077 112 2S 0.00196 -0.00345 0.01415 -0.00117 -0.01557 113 2PX 0.00493 -0.01296 0.02663 0.00376 -0.01305 114 2PY 0.00052 -0.00178 0.00207 -0.00523 -0.00622 115 2PZ -0.00288 0.00421 -0.01624 -0.00399 0.00076 116 3S 0.00486 -0.01344 -0.02742 -0.00755 0.05899 117 3PX 0.00069 -0.00332 0.01052 0.01004 0.00548 118 3PY 0.00046 0.00012 0.00385 -0.00185 -0.01096 119 3PZ -0.00274 0.00748 0.01163 -0.00906 -0.04199 120 4XX -0.00014 0.00053 -0.00271 -0.00040 0.00194 121 4YY 0.00025 -0.00032 0.00058 -0.00073 -0.00116 122 4ZZ 0.00060 -0.00111 0.00391 -0.00122 -0.00511 123 4XY 0.00004 -0.00015 0.00198 -0.00011 -0.00237 124 4XZ -0.00002 -0.00008 0.00002 0.00032 -0.00018 125 4YZ 0.00001 -0.00018 -0.00036 -0.00018 -0.00012 126 12 C 1S -0.00081 0.00241 -0.01184 0.00213 0.01177 127 2S 0.00345 -0.00677 0.02166 -0.00266 -0.01629 128 2PX 0.00883 -0.01852 0.07650 -0.00695 -0.06906 129 2PY -0.00059 0.00059 -0.01703 -0.00379 0.02020 130 2PZ -0.00201 0.00604 -0.03514 0.00328 0.04098 131 3S -0.00133 0.00948 0.07076 -0.03665 -0.12239 132 3PX 0.00028 -0.00219 0.05002 0.01279 -0.04073 133 3PY 0.00518 -0.01330 -0.03502 -0.00862 0.05980 134 3PZ -0.00606 0.01133 -0.04402 0.02305 0.05616 135 4XX -0.00013 0.00043 -0.00492 0.00059 0.00350 136 4YY 0.00040 -0.00082 0.00075 -0.00056 0.00025 137 4ZZ 0.00013 -0.00027 -0.00018 -0.00009 0.00119 138 4XY -0.00013 0.00034 -0.00162 -0.00003 0.00078 139 4XZ -0.00013 0.00022 0.00082 0.00002 -0.00142 140 4YZ 0.00008 -0.00022 0.00059 -0.00030 -0.00058 141 13 C 1S 0.00058 -0.00198 0.00401 -0.00158 -0.00058 142 2S -0.00194 0.00411 -0.01319 -0.00317 -0.00048 143 2PX -0.00428 0.00746 -0.02017 0.00010 0.00673 144 2PY -0.00133 0.00306 -0.00288 0.00231 -0.00119 145 2PZ 0.00129 -0.00140 0.00128 0.00323 0.00940 146 3S -0.00138 -0.00414 -0.02068 0.04307 0.04402 147 3PX -0.00090 -0.00165 0.00077 0.01773 0.01348 148 3PY -0.00422 0.00917 -0.01647 0.00352 0.00696 149 3PZ -0.00004 -0.00024 -0.02179 0.00687 0.03837 150 4XX 0.00049 -0.00087 0.00436 -0.00054 -0.00267 151 4YY -0.00003 0.00018 -0.00198 -0.00050 0.00140 152 4ZZ -0.00031 0.00082 -0.00386 -0.00052 0.00256 153 4XY -0.00018 0.00029 -0.00035 0.00010 0.00009 154 4XZ -0.00017 0.00025 -0.00143 0.00040 0.00071 155 4YZ -0.00008 0.00016 -0.00067 0.00046 0.00128 156 14 C 1S 0.00002 0.00016 0.00446 0.00090 -0.00384 157 2S 0.00069 -0.00154 -0.00817 0.00107 0.00819 158 2PX 0.00040 -0.00134 -0.00954 -0.00084 0.00857 159 2PY -0.00026 0.00006 -0.00576 -0.00276 0.00256 160 2PZ -0.00047 0.00068 -0.00511 -0.00174 0.00623 161 3S -0.00449 0.01085 -0.04222 -0.01330 0.03609 162 3PX -0.00141 0.00389 -0.00563 -0.01003 0.00141 163 3PY -0.00198 0.00521 -0.00619 -0.00826 -0.00598 164 3PZ -0.00026 0.00042 -0.00631 -0.00592 0.00367 165 4XX -0.00010 0.00035 0.00051 0.00006 -0.00079 166 4YY 0.00001 -0.00012 -0.00046 0.00021 0.00035 167 4ZZ 0.00006 -0.00026 -0.00014 0.00043 0.00049 168 4XY -0.00019 0.00041 -0.00047 -0.00005 -0.00012 169 4XZ -0.00001 -0.00004 -0.00074 -0.00021 0.00044 170 4YZ 0.00004 0.00002 0.00019 -0.00009 -0.00048 171 15 C 1S -0.00021 -0.00003 0.00135 -0.00002 -0.00015 172 2S -0.00114 0.00177 -0.00860 -0.00047 0.00586 173 2PX -0.00178 0.00676 -0.00715 -0.00414 -0.00810 174 2PY -0.00108 0.00290 -0.00748 -0.00762 -0.00595 175 2PZ 0.00056 -0.00524 0.00548 0.00333 0.00556 176 3S 0.00683 -0.01659 0.01249 0.01151 -0.00951 177 3PX -0.00075 0.00331 -0.01176 -0.00623 0.00389 178 3PY 0.00327 -0.00733 0.01468 -0.00186 -0.01326 179 3PZ 0.00083 -0.00524 0.00687 0.00695 0.01333 180 4XX -0.00009 0.00031 -0.00068 -0.00022 0.00003 181 4YY -0.00009 0.00013 -0.00026 0.00073 0.00117 182 4ZZ -0.00017 0.00039 0.00015 -0.00069 -0.00082 183 4XY 0.00010 -0.00021 0.00119 0.00058 -0.00062 184 4XZ 0.00010 -0.00038 -0.00186 0.00079 0.00322 185 4YZ -0.00001 -0.00006 -0.00075 -0.00011 0.00082 186 16 H 1S 0.00145 -0.00301 0.00835 -0.00399 -0.00410 187 2S -0.00447 0.00956 -0.00195 0.01953 0.00717 188 3PX 0.00029 -0.00046 0.00123 0.00022 -0.00138 189 3PY 0.00009 -0.00019 -0.00086 -0.00059 0.00065 190 3PZ -0.00001 0.00013 -0.00074 -0.00030 0.00064 191 17 H 1S 0.00092 -0.00364 0.00784 -0.00312 -0.01457 192 2S -0.00023 -0.00173 0.00102 0.00445 0.00132 193 3PX 0.00020 -0.00037 0.00085 0.00013 -0.00057 194 3PY 0.00000 0.00004 -0.00009 -0.00022 0.00001 195 3PZ -0.00001 0.00001 -0.00010 -0.00022 -0.00032 196 18 H 1S -0.00030 0.00089 -0.00076 0.00020 0.00077 197 2S -0.00067 0.00238 0.00144 -0.00271 -0.00893 198 3PX 0.00001 -0.00006 -0.00073 0.00024 0.00071 199 3PY -0.00003 0.00005 -0.00014 0.00008 0.00014 200 3PZ -0.00002 0.00010 0.00048 -0.00012 -0.00071 201 19 H 1S 0.00050 -0.00139 0.00158 0.00493 0.00593 202 2S 0.00106 -0.00286 0.01146 0.00106 0.00058 203 3PX -0.00009 0.00033 -0.00049 -0.00060 -0.00038 204 3PY 0.00000 0.00002 0.00021 -0.00011 -0.00015 205 3PZ 0.00003 -0.00013 0.00030 0.00023 0.00002 206 20 H 1S -0.00080 0.00243 0.00212 -0.00020 -0.00375 207 2S -0.00201 0.00593 0.01239 -0.00421 -0.02085 208 3PX 0.00000 0.00000 0.00004 0.00001 0.00001 209 3PY 0.00004 -0.00009 0.00025 -0.00003 -0.00011 210 3PZ 0.00002 -0.00010 -0.00007 0.00018 0.00032 211 21 H 1S 0.00079 -0.00163 0.00115 0.00124 -0.00057 212 2S 0.00088 -0.00202 0.00517 -0.00150 -0.00542 213 3PX 0.00002 -0.00008 -0.00009 0.00013 0.00026 214 3PY 0.00002 -0.00009 -0.00008 0.00013 0.00033 215 3PZ 0.00003 -0.00004 -0.00003 -0.00003 -0.00004 216 22 H 1S 0.00283 -0.00482 0.02064 0.00026 -0.01207 217 2S 0.00446 -0.00847 0.05143 0.00143 -0.03537 218 3PX -0.00003 0.00008 -0.00017 0.00014 0.00003 219 3PY -0.00003 0.00007 -0.00077 -0.00003 0.00062 220 3PZ -0.00007 0.00021 -0.00067 -0.00013 0.00051 221 23 H 1S -0.00245 0.00448 -0.01521 -0.00172 0.00380 222 2S -0.00143 0.00227 -0.02775 -0.00430 0.02767 223 3PX -0.00007 0.00017 -0.00027 -0.00043 0.00041 224 3PY 0.00011 -0.00019 0.00052 -0.00003 -0.00037 225 3PZ -0.00005 0.00003 -0.00022 -0.00007 -0.00019 76 77 78 79 80 76 3S 0.77961 77 3PX 0.03073 0.25487 78 3PY 0.13358 0.02963 0.27597 79 3PZ 0.03967 -0.13663 0.03158 0.33667 80 4XX -0.00389 -0.00772 0.00234 0.00287 0.00096 81 4YY -0.01795 0.00012 -0.02531 -0.00283 -0.00027 82 4ZZ -0.00874 0.00341 0.00348 -0.00491 0.00003 83 4XY -0.00510 -0.01651 -0.00544 0.00478 0.00039 84 4XZ 0.00822 -0.00086 -0.00134 -0.00464 0.00006 85 4YZ -0.00462 0.00495 -0.00200 -0.01884 -0.00015 86 8 H 1S -0.06589 0.00043 -0.00982 0.03235 0.00289 87 2S -0.05832 -0.00547 -0.01099 0.05430 0.00065 88 3PX 0.00116 -0.00235 -0.00087 -0.00059 -0.00004 89 3PY 0.00057 -0.00056 -0.00090 -0.00115 -0.00001 90 3PZ -0.00076 -0.00042 -0.00041 -0.00186 0.00031 91 9 H 1S 0.01239 -0.01784 -0.01633 -0.00361 0.00011 92 2S 0.00274 -0.02979 -0.03199 0.00110 0.00044 93 3PX -0.00069 -0.00078 0.00075 0.00122 -0.00005 94 3PY 0.00087 0.00003 0.00037 0.00124 -0.00008 95 3PZ -0.00059 0.00075 -0.00039 -0.00149 0.00007 96 10 C 1S -0.00479 0.00164 0.00127 -0.00280 0.00058 97 2S 0.00583 -0.00403 -0.00034 0.00375 -0.00030 98 2PX -0.01147 -0.02151 0.01418 0.03565 -0.00174 99 2PY -0.00727 0.00011 0.00538 0.00408 0.00012 100 2PZ -0.00461 0.01643 -0.00355 -0.01656 0.00131 101 3S 0.01468 -0.00496 -0.00471 0.00011 -0.00025 102 3PX -0.00357 -0.02077 0.00972 0.03452 -0.00172 103 3PY -0.00024 -0.00186 0.00339 0.00220 -0.00051 104 3PZ -0.00658 0.01432 -0.00110 -0.01558 0.00097 105 4XX -0.00075 0.00015 -0.00007 -0.00030 0.00000 106 4YY -0.00065 0.00052 0.00051 -0.00026 0.00000 107 4ZZ -0.00026 0.00001 -0.00028 -0.00111 -0.00001 108 4XY -0.00115 0.00100 0.00034 -0.00042 0.00000 109 4XZ 0.00045 -0.00013 -0.00014 0.00021 -0.00003 110 4YZ 0.00150 -0.00105 -0.00032 0.00034 -0.00003 111 11 C 1S -0.00226 -0.00005 0.00029 -0.00076 0.00019 112 2S -0.00892 0.00980 0.00097 -0.00911 -0.00043 113 2PX -0.02451 0.01831 0.01034 -0.00551 0.00021 114 2PY 0.00101 0.00127 -0.00489 -0.00464 -0.00045 115 2PZ 0.02674 -0.01522 -0.01040 -0.00458 -0.00003 116 3S -0.01327 -0.02330 -0.00457 0.03992 0.00075 117 3PX -0.00978 0.00662 0.01277 0.00911 -0.00021 118 3PY 0.00044 0.00241 -0.00199 -0.00691 -0.00038 119 3PZ 0.01022 0.01072 -0.00939 -0.03217 -0.00007 120 4XX 0.00097 -0.00205 -0.00041 0.00150 -0.00003 121 4YY -0.00018 0.00019 -0.00056 -0.00058 -0.00010 122 4ZZ -0.00231 0.00332 -0.00071 -0.00423 0.00012 123 4XY 0.00015 0.00178 -0.00044 -0.00242 0.00014 124 4XZ 0.00085 -0.00045 0.00009 0.00018 -0.00016 125 4YZ 0.00069 -0.00069 -0.00013 -0.00008 -0.00005 126 12 C 1S 0.00023 -0.00772 0.00144 0.01003 0.00000 127 2S -0.01528 0.01856 -0.00023 -0.01243 0.00005 128 2PX -0.05394 0.06752 0.00019 -0.05906 0.00368 129 2PY 0.00614 -0.01581 -0.00487 0.01981 -0.00144 130 2PZ 0.00399 -0.02848 0.00346 0.04014 -0.00203 131 3S -0.01310 0.06085 -0.02186 -0.08929 -0.00024 132 3PX -0.01448 0.04275 0.01063 -0.03544 0.00213 133 3PY -0.00963 -0.03029 -0.00704 0.04468 -0.00037 134 3PZ 0.02405 -0.03605 0.01479 0.04847 -0.00144 135 4XX -0.00004 -0.00298 0.00035 0.00245 0.00029 136 4YY -0.00080 0.00028 -0.00031 0.00033 -0.00010 137 4ZZ 0.00057 -0.00052 -0.00029 0.00049 -0.00002 138 4XY 0.00117 -0.00149 -0.00024 0.00080 -0.00011 139 4XZ 0.00104 0.00017 0.00034 -0.00037 -0.00026 140 4YZ 0.00039 0.00040 -0.00034 -0.00087 0.00005 141 13 C 1S -0.00048 0.00246 -0.00157 -0.00163 -0.00001 142 2S 0.01208 -0.01151 -0.00237 0.00097 -0.00070 143 2PX 0.03608 -0.02167 -0.00254 0.00306 -0.00183 144 2PY 0.00801 -0.00150 0.00059 -0.00097 -0.00004 145 2PZ -0.01350 0.00349 0.00328 0.00896 0.00089 146 3S 0.01575 -0.02012 0.02915 0.03427 -0.00074 147 3PX 0.01651 -0.00497 0.01044 0.00765 -0.00109 148 3PY 0.01549 -0.01200 0.00174 0.00769 -0.00026 149 3PZ -0.00247 -0.01634 0.00469 0.02902 0.00070 150 4XX -0.00299 0.00386 -0.00016 -0.00258 0.00026 151 4YY 0.00009 -0.00156 -0.00030 0.00142 -0.00006 152 4ZZ 0.00190 -0.00307 -0.00051 0.00221 -0.00011 153 4XY 0.00132 -0.00050 -0.00002 -0.00003 -0.00006 154 4XZ 0.00118 -0.00124 0.00021 0.00064 -0.00009 155 4YZ 0.00003 -0.00044 0.00027 0.00110 0.00001 156 14 C 1S -0.00062 0.00406 0.00049 -0.00388 0.00025 157 2S -0.00520 -0.00635 0.00154 0.00881 -0.00036 158 2PX -0.00500 -0.00721 -0.00127 0.00990 -0.00050 159 2PY 0.00368 -0.00673 -0.00192 0.00195 -0.00043 160 2PZ 0.00403 -0.00562 -0.00073 0.00555 -0.00037 161 3S 0.01425 -0.03375 -0.00891 0.03535 -0.00103 162 3PX 0.00309 -0.00356 -0.00758 0.00261 -0.00015 163 3PY 0.00640 -0.00469 -0.00633 -0.00449 -0.00019 164 3PZ 0.00244 -0.00538 -0.00433 0.00424 -0.00018 165 4XX 0.00026 0.00037 0.00013 -0.00074 0.00003 166 4YY -0.00003 -0.00041 0.00024 0.00037 -0.00003 167 4ZZ -0.00004 0.00001 0.00010 0.00032 0.00003 168 4XY 0.00142 -0.00053 -0.00011 -0.00028 -0.00003 169 4XZ 0.00001 -0.00062 -0.00021 0.00053 -0.00003 170 4YZ -0.00058 0.00029 -0.00002 -0.00033 0.00004 171 15 C 1S 0.00270 0.00095 -0.00058 -0.00081 0.00025 172 2S 0.00598 -0.00924 -0.00093 0.00654 -0.00072 173 2PX 0.00560 -0.00809 -0.00045 -0.00565 -0.00034 174 2PY 0.00739 -0.00767 -0.00710 -0.00369 -0.00023 175 2PZ 0.01232 0.00114 -0.00133 0.00141 -0.00014 176 3S -0.01784 0.00425 0.00869 -0.00781 -0.00103 177 3PX 0.00356 -0.01185 -0.00329 0.00512 -0.00054 178 3PY -0.00779 0.00926 -0.00100 -0.01162 -0.00017 179 3PZ 0.00798 0.00286 0.00250 0.00831 -0.00003 180 4XX -0.00027 -0.00028 -0.00004 0.00009 0.00006 181 4YY -0.00019 -0.00017 0.00072 0.00087 0.00001 182 4ZZ 0.00072 0.00039 -0.00081 -0.00095 0.00007 183 4XY -0.00024 0.00086 0.00053 -0.00056 0.00002 184 4XZ -0.00038 -0.00187 0.00087 0.00313 -0.00016 185 4YZ 0.00036 -0.00074 -0.00014 0.00069 -0.00003 186 16 H 1S -0.00568 0.00590 -0.00294 -0.00080 -0.00068 187 2S 0.01547 -0.00235 0.01236 0.00901 -0.00085 188 3PX -0.00128 0.00124 0.00022 -0.00126 0.00012 189 3PY -0.00002 -0.00079 -0.00040 0.00049 -0.00002 190 3PZ 0.00013 -0.00061 -0.00018 0.00069 -0.00006 191 17 H 1S 0.00417 0.00343 -0.00373 -0.01199 -0.00020 192 2S 0.01006 -0.00194 0.00069 -0.00235 0.00010 193 3PX -0.00093 0.00066 0.00033 -0.00028 -0.00001 194 3PY -0.00010 -0.00001 -0.00015 0.00004 -0.00001 195 3PZ 0.00007 -0.00002 -0.00026 -0.00034 0.00001 196 18 H 1S -0.00117 0.00079 0.00017 0.00132 -0.00002 197 2S -0.00199 0.00366 -0.00161 -0.00495 -0.00013 198 3PX -0.00029 -0.00071 0.00040 0.00084 -0.00006 199 3PY -0.00005 -0.00006 0.00009 0.00015 0.00000 200 3PZ -0.00010 0.00048 -0.00013 -0.00069 0.00004 201 19 H 1S -0.00360 0.00095 0.00494 0.00490 -0.00022 202 2S -0.00427 0.00873 0.00219 -0.00007 -0.00003 203 3PX 0.00023 -0.00037 -0.00039 -0.00028 0.00000 204 3PY 0.00002 0.00011 -0.00004 -0.00007 -0.00002 205 3PZ 0.00016 0.00018 0.00011 -0.00003 -0.00001 206 20 H 1S 0.00496 0.00120 0.00058 -0.00411 0.00005 207 2S 0.00976 0.00955 -0.00285 -0.01939 0.00017 208 3PX 0.00004 0.00003 0.00001 0.00002 -0.00001 209 3PY -0.00021 0.00017 0.00002 -0.00011 0.00001 210 3PZ -0.00005 -0.00007 0.00011 0.00024 0.00000 211 21 H 1S -0.00577 0.00270 0.00043 0.00007 0.00030 212 2S -0.00510 0.00639 -0.00238 -0.00471 0.00060 213 3PX -0.00017 -0.00007 0.00008 0.00024 0.00000 214 3PY 0.00003 -0.00012 0.00007 0.00025 -0.00001 215 3PZ -0.00029 0.00004 0.00000 0.00003 0.00000 216 22 H 1S -0.02369 0.02022 0.00192 -0.00866 0.00144 217 2S -0.03131 0.04404 0.00251 -0.02995 0.00192 218 3PX 0.00006 -0.00012 0.00009 0.00012 -0.00001 219 3PY 0.00041 -0.00064 -0.00007 0.00048 -0.00002 220 3PZ 0.00038 -0.00053 -0.00012 0.00044 -0.00001 221 23 H 1S 0.01867 -0.01445 -0.00238 0.00267 -0.00108 222 2S 0.01526 -0.02482 -0.00441 0.01997 -0.00096 223 3PX 0.00055 -0.00036 -0.00034 0.00020 -0.00001 224 3PY -0.00053 0.00045 0.00001 -0.00029 0.00002 225 3PZ 0.00046 -0.00025 -0.00008 -0.00018 -0.00003 81 82 83 84 85 81 4YY 0.00281 82 4ZZ -0.00019 0.00073 83 4XY 0.00028 -0.00026 0.00153 84 4XZ -0.00003 0.00006 0.00008 0.00050 85 4YZ 0.00012 0.00023 0.00005 0.00026 0.00143 86 8 H 1S 0.00034 0.00432 -0.00294 0.00426 -0.00292 87 2S 0.00151 0.00361 -0.00315 0.00218 -0.00412 88 3PX 0.00001 0.00012 0.00014 0.00021 0.00014 89 3PY 0.00012 -0.00014 0.00003 -0.00018 -0.00002 90 3PZ -0.00004 0.00005 0.00000 0.00020 0.00001 91 9 H 1S 0.00068 -0.00035 -0.00092 -0.00098 -0.00082 92 2S 0.00211 -0.00107 0.00018 -0.00122 -0.00082 93 3PX -0.00008 0.00006 0.00001 -0.00002 0.00000 94 3PY -0.00007 0.00000 0.00002 -0.00002 0.00001 95 3PZ 0.00004 0.00003 -0.00012 -0.00001 -0.00003 96 10 C 1S 0.00026 0.00046 -0.00007 -0.00002 0.00015 97 2S -0.00026 -0.00016 0.00010 -0.00004 0.00001 98 2PX -0.00088 0.00323 0.00055 -0.00062 -0.00031 99 2PY 0.00044 0.00103 -0.00006 -0.00003 -0.00001 100 2PZ 0.00094 -0.00146 -0.00053 0.00025 0.00003 101 3S 0.00042 -0.00028 -0.00009 0.00068 0.00014 102 3PX -0.00090 0.00228 0.00068 -0.00035 -0.00029 103 3PY 0.00006 0.00083 -0.00008 0.00042 0.00014 104 3PZ 0.00036 -0.00111 -0.00051 -0.00016 -0.00002 105 4XX 0.00001 -0.00001 0.00001 0.00000 0.00001 106 4YY 0.00000 0.00003 -0.00002 -0.00002 0.00004 107 4ZZ 0.00004 0.00005 -0.00003 0.00002 0.00000 108 4XY -0.00007 0.00000 -0.00002 -0.00012 0.00009 109 4XZ -0.00004 -0.00003 0.00000 0.00000 0.00003 110 4YZ -0.00002 -0.00007 0.00006 0.00004 -0.00002 111 11 C 1S -0.00005 -0.00016 0.00004 0.00014 -0.00001 112 2S 0.00027 0.00115 -0.00068 -0.00022 0.00072 113 2PX -0.00176 0.00076 -0.00062 -0.00269 0.00165 114 2PY -0.00005 -0.00008 -0.00021 0.00004 0.00013 115 2PZ 0.00004 -0.00180 0.00105 0.00097 -0.00025 116 3S 0.00041 -0.00048 0.00101 -0.00104 -0.00223 117 3PX -0.00157 0.00071 -0.00021 -0.00183 0.00085 118 3PY 0.00011 0.00036 -0.00035 0.00048 0.00029 119 3PZ 0.00088 -0.00033 -0.00030 0.00113 0.00116 120 4XX 0.00001 -0.00002 0.00012 0.00008 -0.00008 121 4YY 0.00007 0.00004 -0.00002 0.00005 0.00008 122 4ZZ 0.00006 -0.00003 -0.00014 -0.00007 0.00014 123 4XY -0.00001 -0.00017 -0.00006 -0.00003 0.00004 124 4XZ -0.00002 0.00010 -0.00002 0.00007 0.00004 125 4YZ -0.00006 0.00002 0.00005 -0.00001 0.00002 126 12 C 1S -0.00002 0.00032 0.00043 0.00021 -0.00044 127 2S 0.00092 0.00069 -0.00106 -0.00076 0.00077 128 2PX 0.00023 -0.00092 -0.00317 -0.00248 0.00159 129 2PY 0.00085 -0.00010 0.00059 0.00031 0.00010 130 2PZ 0.00043 0.00174 0.00082 0.00116 -0.00113 131 3S 0.00284 0.00087 -0.00249 0.00012 0.00447 132 3PX -0.00108 -0.00094 -0.00226 -0.00176 0.00100 133 3PY 0.00069 -0.00030 0.00120 -0.00020 -0.00181 134 3PZ -0.00125 0.00070 0.00146 0.00079 -0.00152 135 4XX -0.00012 -0.00013 0.00021 -0.00005 -0.00018 136 4YY 0.00007 0.00000 -0.00001 -0.00004 0.00004 137 4ZZ -0.00002 -0.00001 -0.00002 0.00008 -0.00011 138 4XY 0.00001 0.00003 0.00003 0.00008 -0.00001 139 4XZ -0.00006 0.00009 0.00001 -0.00009 0.00018 140 4YZ -0.00002 -0.00010 0.00002 -0.00002 0.00001 141 13 C 1S -0.00027 -0.00040 -0.00009 0.00015 -0.00005 142 2S -0.00023 -0.00026 0.00075 0.00004 0.00038 143 2PX -0.00073 -0.00038 0.00109 0.00054 0.00037 144 2PY -0.00018 0.00016 0.00040 0.00003 -0.00004 145 2PZ 0.00040 0.00088 -0.00012 -0.00002 -0.00042 146 3S -0.00314 -0.00033 0.00071 -0.00118 -0.00074 147 3PX -0.00121 -0.00003 -0.00011 -0.00007 -0.00031 148 3PY -0.00050 0.00003 0.00081 0.00010 -0.00004 149 3PZ -0.00026 0.00012 0.00061 -0.00005 -0.00143 150 4XX 0.00006 -0.00003 -0.00017 -0.00011 0.00001 151 4YY 0.00004 0.00002 0.00007 0.00002 0.00000 152 4ZZ 0.00002 0.00001 0.00015 0.00010 -0.00007 153 4XY -0.00001 -0.00001 0.00002 0.00001 0.00001 154 4XZ -0.00003 0.00002 0.00006 0.00001 0.00001 155 4YZ 0.00001 0.00002 0.00003 0.00001 -0.00003 156 14 C 1S 0.00011 -0.00004 -0.00013 -0.00002 0.00000 157 2S 0.00003 0.00040 0.00016 -0.00004 -0.00003 158 2PX -0.00009 0.00023 0.00021 0.00002 0.00014 159 2PY 0.00005 -0.00032 0.00005 0.00012 0.00004 160 2PZ -0.00022 0.00003 0.00007 -0.00006 -0.00015 161 3S -0.00003 0.00056 0.00161 0.00069 -0.00030 162 3PX 0.00025 -0.00016 0.00028 0.00015 0.00015 163 3PY 0.00056 -0.00033 0.00013 0.00029 0.00006 164 3PZ 0.00008 -0.00011 0.00009 0.00008 0.00000 165 4XX 0.00002 0.00006 -0.00005 0.00002 -0.00006 166 4YY -0.00003 -0.00002 0.00003 -0.00001 0.00003 167 4ZZ -0.00004 -0.00007 0.00002 -0.00001 0.00001 168 4XY -0.00002 -0.00002 0.00003 0.00002 0.00000 169 4XZ -0.00002 0.00000 0.00003 0.00001 0.00002 170 4YZ 0.00004 0.00004 -0.00001 0.00001 -0.00001 171 15 C 1S -0.00020 -0.00044 0.00007 -0.00005 -0.00001 172 2S -0.00028 0.00019 0.00030 0.00015 -0.00009 173 2PX 0.00063 0.00164 -0.00018 0.00068 -0.00078 174 2PY 0.00003 0.00053 -0.00011 0.00027 -0.00033 175 2PZ -0.00116 -0.00167 0.00040 -0.00042 0.00059 176 3S -0.00019 0.00126 -0.00066 -0.00012 0.00013 177 3PX 0.00045 0.00148 -0.00003 0.00081 -0.00066 178 3PY 0.00008 0.00067 -0.00046 -0.00009 0.00020 179 3PZ -0.00127 -0.00117 0.00030 -0.00043 0.00036 180 4XX 0.00002 0.00004 0.00000 0.00000 -0.00005 181 4YY -0.00001 0.00001 0.00004 -0.00001 -0.00001 182 4ZZ 0.00004 -0.00011 -0.00002 0.00001 -0.00002 183 4XY -0.00002 0.00003 -0.00002 -0.00003 0.00001 184 4XZ -0.00009 0.00015 0.00009 -0.00002 0.00000 185 4YZ -0.00002 0.00000 0.00003 0.00000 -0.00001 186 16 H 1S 0.00095 0.00013 -0.00042 -0.00030 0.00071 187 2S -0.00058 0.00017 -0.00010 0.00007 0.00028 188 3PX -0.00002 -0.00003 -0.00006 -0.00005 0.00001 189 3PY 0.00001 0.00000 0.00004 0.00003 -0.00003 190 3PZ 0.00003 0.00003 0.00003 0.00003 -0.00001 191 17 H 1S -0.00046 -0.00031 -0.00004 -0.00037 0.00071 192 2S -0.00100 -0.00069 0.00024 -0.00045 -0.00005 193 3PX -0.00003 0.00005 -0.00003 -0.00005 0.00004 194 3PY 0.00002 0.00000 0.00000 0.00002 0.00000 195 3PZ 0.00004 -0.00002 0.00000 0.00004 -0.00001 196 18 H 1S 0.00005 -0.00007 -0.00013 0.00003 -0.00012 197 2S 0.00024 0.00027 -0.00023 0.00029 0.00011 198 3PX -0.00003 0.00011 0.00002 -0.00001 -0.00001 199 3PY 0.00000 0.00001 0.00000 0.00000 -0.00001 200 3PZ 0.00003 -0.00003 -0.00002 0.00001 0.00001 201 19 H 1S -0.00002 0.00001 0.00017 -0.00006 0.00012 202 2S -0.00003 -0.00015 0.00006 -0.00018 0.00047 203 3PX 0.00004 0.00003 0.00000 0.00003 -0.00002 204 3PY 0.00001 0.00001 0.00000 0.00001 0.00001 205 3PZ -0.00003 -0.00004 0.00001 -0.00001 0.00002 206 20 H 1S 0.00009 0.00019 -0.00009 0.00007 -0.00022 207 2S 0.00042 0.00004 -0.00047 0.00023 -0.00009 208 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 209 3PY 0.00001 0.00001 -0.00002 0.00000 -0.00001 210 3PZ -0.00002 -0.00001 0.00000 -0.00001 0.00000 211 21 H 1S 0.00011 0.00005 0.00002 -0.00007 0.00011 212 2S 0.00024 -0.00046 -0.00012 -0.00013 0.00021 213 3PX 0.00000 0.00000 -0.00001 -0.00001 -0.00001 214 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 215 3PZ 0.00001 0.00002 0.00000 0.00000 0.00000 216 22 H 1S 0.00040 0.00025 -0.00086 -0.00056 -0.00001 217 2S 0.00058 0.00018 -0.00213 -0.00074 0.00034 218 3PX 0.00000 0.00002 0.00001 0.00001 0.00000 219 3PY -0.00001 0.00000 0.00004 0.00001 -0.00001 220 3PZ 0.00001 0.00001 0.00003 0.00002 -0.00001 221 23 H 1S -0.00044 -0.00045 0.00070 0.00028 0.00005 222 2S -0.00006 -0.00034 0.00097 0.00055 -0.00099 223 3PX 0.00001 -0.00001 0.00001 0.00003 -0.00001 224 3PY 0.00001 0.00002 -0.00002 -0.00001 0.00000 225 3PZ -0.00001 -0.00002 0.00002 -0.00001 0.00001 86 87 88 89 90 86 8 H 1S 0.22076 87 2S 0.16771 0.14967 88 3PX 0.00324 0.00272 0.00022 89 3PY -0.00655 -0.00438 -0.00015 0.00031 90 3PZ 0.00631 0.00331 0.00002 -0.00016 0.00036 91 9 H 1S -0.00984 -0.00984 -0.00007 0.00050 0.00025 92 2S -0.00984 -0.01250 0.00002 0.00084 0.00048 93 3PX -0.00007 0.00002 0.00005 -0.00003 -0.00005 94 3PY -0.00050 -0.00084 0.00003 -0.00009 -0.00005 95 3PZ 0.00025 0.00048 -0.00005 0.00005 0.00005 96 10 C 1S -0.00054 -0.00093 -0.00003 -0.00005 0.00007 97 2S -0.00042 -0.00234 0.00009 0.00005 -0.00006 98 2PX 0.01573 0.04477 0.00271 -0.00112 -0.00203 99 2PY 0.00204 0.01292 0.00027 0.00001 -0.00022 100 2PZ -0.00773 -0.01187 -0.00158 0.00059 0.00100 101 3S 0.01428 0.01719 0.00065 -0.00031 -0.00003 102 3PX 0.01285 0.03279 0.00225 -0.00106 -0.00176 103 3PY 0.00934 0.01763 0.00060 -0.00032 -0.00035 104 3PZ -0.00959 -0.01837 -0.00162 0.00074 0.00104 105 4XX -0.00039 -0.00066 -0.00002 0.00000 0.00001 106 4YY -0.00031 -0.00039 0.00000 -0.00001 0.00000 107 4ZZ 0.00083 0.00138 0.00000 0.00001 0.00002 108 4XY -0.00145 -0.00240 -0.00002 0.00000 0.00001 109 4XZ -0.00025 -0.00082 0.00001 -0.00002 0.00000 110 4YZ 0.00016 -0.00048 -0.00001 0.00002 0.00001 111 11 C 1S -0.00120 -0.00242 -0.00022 -0.00003 0.00032 112 2S 0.00481 0.01110 0.00056 -0.00038 -0.00054 113 2PX -0.02316 -0.03346 -0.00007 0.00009 0.00008 114 2PY 0.00435 0.00297 0.00025 -0.00028 -0.00034 115 2PZ 0.00528 -0.00591 -0.00094 0.00067 0.00085 116 3S 0.00611 0.00928 -0.00014 -0.00005 -0.00022 117 3PX -0.01860 -0.02076 0.00046 -0.00020 -0.00058 118 3PY 0.01359 0.01639 0.00036 -0.00040 -0.00005 119 3PZ 0.00359 -0.00058 -0.00041 0.00031 0.00062 120 4XX 0.00083 0.00081 0.00005 -0.00003 -0.00001 121 4YY 0.00045 0.00070 0.00004 0.00000 -0.00002 122 4ZZ -0.00094 -0.00245 -0.00014 0.00005 0.00015 123 4XY -0.00109 -0.00301 -0.00018 0.00007 0.00015 124 4XZ 0.00102 0.00160 0.00011 -0.00005 -0.00009 125 4YZ 0.00020 -0.00009 0.00003 -0.00001 -0.00001 126 12 C 1S 0.00680 0.00809 0.00039 -0.00042 -0.00022 127 2S -0.01616 -0.01469 -0.00060 0.00057 -0.00003 128 2PX -0.01657 -0.04408 -0.00308 0.00098 0.00312 129 2PY -0.00030 0.00856 0.00043 0.00038 -0.00089 130 2PZ 0.02369 0.05209 0.00296 -0.00151 -0.00273 131 3S -0.02995 -0.03881 -0.00102 0.00109 0.00095 132 3PX -0.02271 -0.04136 -0.00213 0.00093 0.00171 133 3PY 0.01146 0.01794 0.00050 -0.00014 -0.00065 134 3PZ 0.00880 0.02907 0.00204 -0.00099 -0.00222 135 4XX 0.00026 -0.00117 -0.00004 0.00002 0.00012 136 4YY -0.00124 -0.00051 0.00001 0.00005 -0.00008 137 4ZZ 0.00271 0.00298 0.00000 -0.00007 0.00003 138 4XY 0.00072 0.00103 0.00008 -0.00001 -0.00006 139 4XZ -0.00340 -0.00186 0.00009 0.00002 -0.00023 140 4YZ -0.00067 -0.00170 -0.00010 0.00004 0.00008 141 13 C 1S 0.00457 0.00138 0.00031 0.00007 0.00025 142 2S -0.01021 -0.00721 -0.00009 0.00015 -0.00048 143 2PX -0.01488 -0.00307 -0.00013 0.00029 -0.00074 144 2PY -0.00257 0.00371 -0.00048 0.00001 -0.00016 145 2PZ 0.00617 -0.01254 0.00124 -0.00013 0.00029 146 3S -0.02312 -0.01745 0.00001 0.00008 -0.00146 147 3PX -0.00548 0.00128 -0.00021 0.00009 -0.00054 148 3PY -0.00594 0.00077 0.00023 -0.00001 -0.00058 149 3PZ 0.01076 0.00400 0.00079 -0.00030 0.00005 150 4XX -0.00018 -0.00258 -0.00015 0.00004 0.00021 151 4YY 0.00006 0.00050 0.00009 -0.00001 -0.00006 152 4ZZ 0.00081 0.00276 0.00009 -0.00005 -0.00012 153 4XY -0.00060 -0.00016 -0.00002 0.00003 -0.00002 154 4XZ -0.00102 -0.00016 0.00004 0.00002 -0.00008 155 4YZ 0.00008 -0.00050 0.00005 -0.00001 -0.00002 156 14 C 1S -0.00061 -0.00232 -0.00029 0.00007 0.00016 157 2S 0.00200 0.00645 0.00050 -0.00018 -0.00045 158 2PX 0.00088 0.00181 0.00049 -0.00035 -0.00048 159 2PY -0.00167 -0.00490 0.00038 0.00018 -0.00010 160 2PZ 0.00361 0.01268 0.00023 -0.00006 -0.00024 161 3S 0.00879 0.02074 0.00201 -0.00078 -0.00147 162 3PX -0.00111 -0.00261 0.00021 -0.00017 -0.00013 163 3PY -0.00043 -0.00182 0.00011 0.00027 0.00011 164 3PZ 0.00471 0.00863 0.00033 -0.00018 -0.00019 165 4XX 0.00140 0.00237 -0.00001 0.00001 0.00004 166 4YY -0.00062 -0.00085 0.00001 0.00000 -0.00002 167 4ZZ -0.00047 -0.00154 -0.00002 -0.00001 0.00002 168 4XY -0.00031 -0.00001 -0.00002 0.00001 0.00000 169 4XZ -0.00004 -0.00006 0.00003 -0.00001 -0.00003 170 4YZ 0.00022 -0.00041 0.00003 0.00001 0.00002 171 15 C 1S -0.00253 -0.00416 -0.00026 -0.00006 0.00023 172 2S 0.00599 0.00677 0.00046 -0.00010 -0.00031 173 2PX 0.02044 0.03585 0.00083 0.00019 -0.00017 174 2PY 0.01062 0.01904 0.00040 -0.00004 -0.00015 175 2PZ -0.01597 -0.04051 -0.00043 0.00000 0.00029 176 3S 0.00956 0.01267 -0.00013 0.00022 0.00003 177 3PX 0.02260 0.03658 0.00108 -0.00022 -0.00042 178 3PY -0.00223 0.00066 -0.00029 0.00024 0.00003 179 3PZ -0.01465 -0.02936 -0.00033 -0.00020 -0.00007 180 4XX 0.00073 0.00207 0.00002 0.00001 -0.00002 181 4YY -0.00020 -0.00041 0.00001 -0.00001 0.00000 182 4ZZ -0.00039 -0.00140 -0.00008 0.00003 0.00007 183 4XY -0.00014 0.00010 -0.00002 0.00000 0.00000 184 4XZ 0.00071 0.00164 0.00017 -0.00010 -0.00014 185 4YZ 0.00009 -0.00017 0.00003 0.00000 -0.00001 186 16 H 1S -0.01065 -0.00720 -0.00026 0.00062 -0.00030 187 2S -0.00923 -0.00211 0.00018 0.00035 -0.00069 188 3PX -0.00003 -0.00089 -0.00007 0.00002 0.00010 189 3PY 0.00086 0.00100 0.00005 -0.00004 -0.00002 190 3PZ 0.00030 0.00089 0.00006 -0.00003 -0.00006 191 17 H 1S -0.00201 -0.01043 -0.00029 0.00018 0.00023 192 2S -0.00502 -0.01649 -0.00057 0.00033 0.00042 193 3PX -0.00045 -0.00060 0.00001 -0.00001 0.00000 194 3PY 0.00007 0.00020 0.00001 -0.00001 -0.00001 195 3PZ 0.00023 0.00024 -0.00002 0.00001 0.00002 196 18 H 1S 0.00152 0.00532 0.00001 -0.00006 -0.00008 197 2S 0.00345 0.00981 0.00022 -0.00019 -0.00020 198 3PX 0.00045 0.00115 0.00008 -0.00003 -0.00006 199 3PY -0.00006 0.00018 0.00000 0.00000 -0.00001 200 3PZ -0.00017 -0.00042 -0.00004 0.00002 0.00004 201 19 H 1S -0.00272 -0.00560 0.00004 -0.00001 -0.00008 202 2S -0.01154 -0.01725 -0.00022 0.00008 -0.00006 203 3PX 0.00059 0.00105 0.00002 0.00001 0.00000 204 3PY 0.00000 0.00005 0.00001 0.00000 -0.00001 205 3PZ -0.00043 -0.00096 -0.00001 0.00000 0.00001 206 20 H 1S 0.00296 0.00999 -0.00017 0.00014 0.00009 207 2S 0.00094 0.00746 -0.00074 0.00048 0.00052 208 3PX -0.00019 -0.00002 -0.00001 0.00000 -0.00001 209 3PY 0.00011 0.00007 0.00000 0.00001 0.00001 210 3PZ -0.00008 -0.00010 0.00000 0.00000 0.00000 211 21 H 1S -0.00246 -0.00927 -0.00003 -0.00008 0.00006 212 2S -0.00352 -0.01663 -0.00027 -0.00002 0.00041 213 3PX 0.00012 0.00014 0.00000 -0.00001 0.00000 214 3PY 0.00003 -0.00006 0.00001 -0.00001 -0.00001 215 3PZ 0.00009 0.00011 0.00001 -0.00001 0.00000 216 22 H 1S 0.00453 -0.00945 -0.00024 -0.00003 0.00078 217 2S 0.00486 -0.01581 -0.00110 0.00024 0.00163 218 3PX 0.00004 -0.00002 0.00002 -0.00001 -0.00002 219 3PY 0.00004 0.00039 0.00001 -0.00001 -0.00002 220 3PZ 0.00014 0.00005 0.00004 -0.00001 -0.00001 221 23 H 1S -0.00283 0.01527 -0.00057 -0.00008 -0.00065 222 2S 0.01127 0.03196 -0.00010 -0.00043 -0.00069 223 3PX 0.00053 0.00043 0.00000 -0.00002 0.00002 224 3PY 0.00022 0.00001 0.00000 0.00000 0.00002 225 3PZ -0.00043 -0.00003 -0.00004 0.00001 -0.00001 91 92 93 94 95 91 9 H 1S 0.22076 92 2S 0.16771 0.14967 93 3PX 0.00324 0.00272 0.00022 94 3PY 0.00655 0.00438 0.00015 0.00031 95 3PZ 0.00631 0.00331 0.00002 0.00016 0.00036 96 10 C 1S -0.00120 -0.00242 -0.00022 0.00003 0.00032 97 2S 0.00481 0.01110 0.00056 0.00038 -0.00054 98 2PX -0.02316 -0.03346 -0.00007 -0.00009 0.00009 99 2PY -0.00435 -0.00297 -0.00025 -0.00028 0.00034 100 2PZ 0.00528 -0.00590 -0.00094 -0.00067 0.00085 101 3S 0.00610 0.00927 -0.00014 0.00005 -0.00022 102 3PX -0.01860 -0.02076 0.00046 0.00020 -0.00058 103 3PY -0.01359 -0.01639 -0.00036 -0.00040 0.00005 104 3PZ 0.00359 -0.00058 -0.00041 -0.00031 0.00062 105 4XX 0.00083 0.00081 0.00005 0.00003 -0.00001 106 4YY 0.00045 0.00070 0.00004 0.00000 -0.00002 107 4ZZ -0.00094 -0.00245 -0.00014 -0.00005 0.00015 108 4XY 0.00109 0.00301 0.00018 0.00007 -0.00015 109 4XZ 0.00102 0.00160 0.00011 0.00005 -0.00009 110 4YZ -0.00020 0.00009 -0.00003 -0.00001 0.00001 111 11 C 1S -0.00054 -0.00093 -0.00003 0.00005 0.00007 112 2S -0.00042 -0.00234 0.00009 -0.00005 -0.00006 113 2PX 0.01573 0.04476 0.00271 0.00112 -0.00203 114 2PY -0.00204 -0.01293 -0.00027 0.00001 0.00022 115 2PZ -0.00773 -0.01187 -0.00158 -0.00059 0.00100 116 3S 0.01428 0.01720 0.00065 0.00031 -0.00003 117 3PX 0.01285 0.03279 0.00225 0.00106 -0.00176 118 3PY -0.00934 -0.01763 -0.00060 -0.00032 0.00035 119 3PZ -0.00959 -0.01837 -0.00162 -0.00074 0.00104 120 4XX -0.00039 -0.00066 -0.00002 0.00000 0.00001 121 4YY -0.00031 -0.00039 0.00000 0.00001 0.00000 122 4ZZ 0.00083 0.00138 0.00000 -0.00001 0.00002 123 4XY 0.00145 0.00240 0.00002 0.00000 -0.00001 124 4XZ -0.00025 -0.00082 0.00001 0.00002 0.00000 125 4YZ -0.00016 0.00048 0.00001 0.00002 -0.00001 126 12 C 1S -0.00253 -0.00416 -0.00026 0.00006 0.00023 127 2S 0.00599 0.00677 0.00046 0.00010 -0.00031 128 2PX 0.02044 0.03584 0.00083 -0.00019 -0.00017 129 2PY -0.01062 -0.01904 -0.00040 -0.00004 0.00015 130 2PZ -0.01597 -0.04051 -0.00043 0.00000 0.00029 131 3S 0.00956 0.01267 -0.00013 -0.00022 0.00003 132 3PX 0.02260 0.03658 0.00108 0.00022 -0.00042 133 3PY 0.00223 -0.00066 0.00029 0.00024 -0.00003 134 3PZ -0.01465 -0.02936 -0.00033 0.00020 -0.00007 135 4XX 0.00073 0.00207 0.00002 -0.00001 -0.00002 136 4YY -0.00020 -0.00041 0.00001 0.00001 0.00000 137 4ZZ -0.00039 -0.00140 -0.00008 -0.00003 0.00007 138 4XY 0.00014 -0.00010 0.00002 0.00000 0.00000 139 4XZ 0.00071 0.00164 0.00017 0.00010 -0.00014 140 4YZ -0.00009 0.00017 -0.00003 0.00000 0.00001 141 13 C 1S -0.00061 -0.00232 -0.00029 -0.00007 0.00016 142 2S 0.00200 0.00645 0.00050 0.00018 -0.00045 143 2PX 0.00088 0.00181 0.00049 0.00035 -0.00048 144 2PY 0.00167 0.00490 -0.00038 0.00018 0.00010 145 2PZ 0.00361 0.01268 0.00023 0.00006 -0.00024 146 3S 0.00879 0.02074 0.00201 0.00078 -0.00147 147 3PX -0.00111 -0.00261 0.00021 0.00017 -0.00013 148 3PY 0.00043 0.00182 -0.00011 0.00027 -0.00011 149 3PZ 0.00471 0.00863 0.00033 0.00018 -0.00019 150 4XX 0.00140 0.00237 -0.00001 -0.00001 0.00004 151 4YY -0.00062 -0.00085 0.00001 0.00000 -0.00002 152 4ZZ -0.00047 -0.00154 -0.00002 0.00001 0.00002 153 4XY 0.00031 0.00001 0.00002 0.00001 0.00000 154 4XZ -0.00004 -0.00006 0.00003 0.00001 -0.00003 155 4YZ -0.00022 0.00041 -0.00003 0.00001 -0.00002 156 14 C 1S 0.00457 0.00138 0.00031 -0.00007 0.00025 157 2S -0.01021 -0.00721 -0.00009 -0.00015 -0.00048 158 2PX -0.01488 -0.00307 -0.00013 -0.00029 -0.00074 159 2PY 0.00257 -0.00371 0.00048 0.00001 0.00016 160 2PZ 0.00617 -0.01255 0.00124 0.00012 0.00029 161 3S -0.02312 -0.01746 0.00001 -0.00008 -0.00146 162 3PX -0.00548 0.00128 -0.00021 -0.00009 -0.00054 163 3PY 0.00594 -0.00077 -0.00023 -0.00001 0.00058 164 3PZ 0.01076 0.00399 0.00079 0.00030 0.00005 165 4XX -0.00018 -0.00258 -0.00015 -0.00004 0.00021 166 4YY 0.00006 0.00050 0.00009 0.00001 -0.00006 167 4ZZ 0.00081 0.00276 0.00009 0.00005 -0.00012 168 4XY 0.00060 0.00016 0.00002 0.00003 0.00002 169 4XZ -0.00102 -0.00016 0.00004 -0.00002 -0.00008 170 4YZ -0.00008 0.00050 -0.00005 -0.00001 0.00002 171 15 C 1S 0.00680 0.00809 0.00039 0.00042 -0.00022 172 2S -0.01616 -0.01469 -0.00060 -0.00057 -0.00003 173 2PX -0.01657 -0.04407 -0.00308 -0.00098 0.00312 174 2PY 0.00029 -0.00856 -0.00043 0.00038 0.00089 175 2PZ 0.02369 0.05209 0.00296 0.00151 -0.00273 176 3S -0.02994 -0.03880 -0.00102 -0.00109 0.00095 177 3PX -0.02271 -0.04136 -0.00213 -0.00093 0.00171 178 3PY -0.01146 -0.01793 -0.00050 -0.00014 0.00065 179 3PZ 0.00879 0.02907 0.00204 0.00099 -0.00222 180 4XX 0.00026 -0.00117 -0.00004 -0.00002 0.00012 181 4YY -0.00124 -0.00051 0.00001 -0.00005 -0.00008 182 4ZZ 0.00271 0.00298 0.00000 0.00007 0.00003 183 4XY -0.00072 -0.00103 -0.00008 -0.00001 0.00006 184 4XZ -0.00340 -0.00186 0.00009 -0.00002 -0.00023 185 4YZ 0.00067 0.00170 0.00010 0.00004 -0.00008 186 16 H 1S -0.00272 -0.00560 0.00004 0.00001 -0.00008 187 2S -0.01154 -0.01725 -0.00022 -0.00008 -0.00006 188 3PX 0.00059 0.00105 0.00002 -0.00001 0.00000 189 3PY 0.00000 -0.00005 -0.00001 0.00000 0.00001 190 3PZ -0.00043 -0.00096 -0.00001 0.00000 0.00001 191 17 H 1S 0.00152 0.00532 0.00001 0.00006 -0.00008 192 2S 0.00345 0.00981 0.00022 0.00019 -0.00020 193 3PX 0.00045 0.00115 0.00008 0.00003 -0.00006 194 3PY 0.00006 -0.00018 0.00000 0.00000 0.00001 195 3PZ -0.00017 -0.00042 -0.00004 -0.00002 0.00004 196 18 H 1S -0.00201 -0.01042 -0.00029 -0.00018 0.00023 197 2S -0.00502 -0.01649 -0.00057 -0.00033 0.00042 198 3PX -0.00045 -0.00060 0.00001 0.00001 0.00000 199 3PY -0.00007 -0.00020 -0.00001 -0.00001 0.00001 200 3PZ 0.00023 0.00024 -0.00002 -0.00001 0.00002 201 19 H 1S -0.01064 -0.00720 -0.00026 -0.00062 -0.00030 202 2S -0.00923 -0.00211 0.00018 -0.00035 -0.00069 203 3PX -0.00003 -0.00089 -0.00007 -0.00002 0.00010 204 3PY -0.00086 -0.00100 -0.00005 -0.00004 0.00002 205 3PZ 0.00030 0.00089 0.00006 0.00003 -0.00006 206 20 H 1S 0.00453 -0.00945 -0.00024 0.00003 0.00078 207 2S 0.00486 -0.01581 -0.00110 -0.00024 0.00163 208 3PX 0.00004 -0.00002 0.00002 0.00001 -0.00002 209 3PY -0.00004 -0.00039 -0.00001 -0.00001 0.00002 210 3PZ 0.00014 0.00005 0.00004 0.00001 -0.00001 211 21 H 1S -0.00283 0.01527 -0.00057 0.00008 -0.00065 212 2S 0.01127 0.03195 -0.00010 0.00043 -0.00069 213 3PX 0.00053 0.00043 0.00000 0.00002 0.00002 214 3PY -0.00022 -0.00001 0.00000 0.00000 -0.00002 215 3PZ -0.00043 -0.00003 -0.00004 -0.00001 -0.00001 216 22 H 1S 0.00296 0.00999 -0.00017 -0.00014 0.00009 217 2S 0.00094 0.00746 -0.00074 -0.00048 0.00052 218 3PX -0.00019 -0.00002 -0.00001 0.00000 -0.00001 219 3PY -0.00011 -0.00007 0.00000 0.00001 -0.00001 220 3PZ -0.00008 -0.00010 0.00000 0.00000 0.00000 221 23 H 1S -0.00246 -0.00927 -0.00003 0.00008 0.00006 222 2S -0.00352 -0.01663 -0.00027 0.00002 0.00041 223 3PX 0.00012 0.00014 0.00000 0.00001 0.00000 224 3PY -0.00003 0.00006 -0.00001 -0.00001 0.00001 225 3PZ 0.00009 0.00011 0.00001 0.00001 0.00000 96 97 98 99 100 96 10 C 1S 2.05339 97 2S -0.06239 0.32642 98 2PX 0.00138 -0.00273 0.36189 99 2PY -0.00035 0.00154 0.00267 0.41197 100 2PZ 0.00004 -0.00835 0.02834 0.00113 0.39468 101 3S -0.16212 0.24591 -0.00375 0.01647 0.03765 102 3PX -0.00149 0.00513 0.22101 0.00907 -0.04702 103 3PY -0.00093 -0.00832 0.02300 0.13086 0.00096 104 3PZ -0.00329 0.01980 -0.04835 -0.00867 0.11854 105 4XX -0.01166 -0.01390 -0.00179 -0.00300 0.00316 106 4YY -0.01582 -0.00488 -0.00103 0.01377 0.00337 107 4ZZ -0.01493 -0.00638 0.00501 -0.01164 -0.00511 108 4XY 0.00027 -0.00059 0.00043 0.00046 -0.00803 109 4XZ -0.00225 0.00535 -0.00323 -0.00707 0.00371 110 4YZ -0.00003 0.00020 -0.00927 -0.00117 -0.01152 111 11 C 1S 0.01695 -0.03219 0.00399 -0.07804 -0.00214 112 2S -0.03219 0.05378 -0.00314 0.15972 0.00827 113 2PX 0.00400 -0.00315 0.17590 -0.00380 -0.08044 114 2PY 0.07804 -0.15972 0.00378 -0.31271 -0.00653 115 2PZ -0.00214 0.00826 -0.08044 0.00651 0.04995 116 3S -0.00487 0.03218 -0.04979 0.13429 -0.01557 117 3PX 0.00204 -0.00445 0.12660 0.00826 -0.04964 118 3PY 0.01194 -0.03959 0.00759 -0.09234 -0.00418 119 3PZ 0.00201 -0.01033 -0.03863 0.01565 0.05867 120 4XX 0.00244 -0.00516 0.00103 -0.00750 0.00053 121 4YY -0.00687 0.01213 -0.00003 0.00553 -0.00124 122 4ZZ 0.00316 -0.00699 -0.00007 -0.01215 -0.00061 123 4XY -0.00002 0.00000 -0.01386 -0.00073 -0.00020 124 4XZ 0.00052 -0.00137 0.00021 -0.00306 -0.00062 125 4YZ 0.00004 0.00061 0.00007 0.00103 -0.01315 126 12 C 1S -0.00354 0.00809 -0.00513 0.01258 -0.00250 127 2S 0.00769 -0.01891 0.01471 -0.03315 0.00800 128 2PX 0.00166 -0.00487 -0.02590 -0.00428 0.01401 129 2PY -0.01126 0.02691 -0.00573 0.03372 -0.00526 130 2PZ 0.00916 -0.02925 0.02088 -0.03511 0.01251 131 3S 0.00926 -0.02227 0.02230 -0.03245 0.04519 132 3PX 0.00305 -0.00446 -0.02790 -0.01635 0.01711 133 3PY -0.00443 0.01143 -0.00916 -0.00376 -0.00156 134 3PZ 0.00599 -0.01583 0.03600 -0.02607 0.01479 135 4XX 0.00016 -0.00032 0.00150 -0.00175 -0.00015 136 4YY -0.00197 0.00450 -0.00014 0.01038 -0.00134 137 4ZZ 0.00081 -0.00189 -0.00375 -0.00317 0.00251 138 4XY 0.00021 -0.00053 -0.00205 -0.00160 0.00148 139 4XZ 0.00044 -0.00077 0.00831 -0.00075 -0.00446 140 4YZ 0.00129 -0.00233 0.00038 -0.00744 0.00051 141 13 C 1S -0.00255 0.00494 -0.00697 0.00333 -0.00237 142 2S 0.00459 -0.00846 0.01815 -0.00651 0.00164 143 2PX 0.00590 -0.00886 0.02362 -0.01771 -0.00427 144 2PY -0.00381 0.00873 0.00957 -0.01114 -0.02816 145 2PZ 0.00444 -0.00837 0.02124 -0.01553 -0.00437 146 3S 0.01114 -0.02228 0.03226 -0.02429 0.01305 147 3PX 0.00394 -0.00641 0.00700 -0.02061 -0.00245 148 3PY -0.00288 0.00750 0.02279 -0.00612 -0.02889 149 3PZ 0.00199 -0.00398 0.00682 -0.00940 -0.00049 150 4XX 0.00006 -0.00006 -0.00117 -0.00142 0.00016 151 4YY -0.00017 0.00040 0.00208 0.00189 0.00001 152 4ZZ -0.00024 0.00018 -0.00028 -0.00091 -0.00044 153 4XY -0.00016 0.00065 0.00067 0.00032 -0.00109 154 4XZ 0.00033 -0.00062 0.00111 -0.00126 -0.00065 155 4YZ -0.00012 0.00067 -0.00016 -0.00091 -0.00107 156 14 C 1S -0.00318 0.00557 -0.00981 -0.00207 -0.00881 157 2S 0.00617 -0.01461 0.02421 0.00622 0.02334 158 2PX 0.00783 -0.02057 -0.00540 0.00341 0.04253 159 2PY -0.00153 0.00384 -0.00739 0.00357 -0.00436 160 2PZ 0.01189 -0.03083 0.02679 0.01187 0.03266 161 3S 0.00943 -0.01613 0.07527 -0.00487 0.02625 162 3PX 0.00573 -0.01336 -0.00281 -0.01044 0.04086 163 3PY -0.00328 0.00792 -0.02161 0.00360 -0.01302 164 3PZ 0.00778 -0.01559 0.00401 0.00360 0.02129 165 4XX 0.00018 -0.00081 0.00678 0.00024 -0.00260 166 4YY 0.00051 -0.00139 0.00103 0.00160 0.00322 167 4ZZ -0.00207 0.00391 -0.00886 -0.00383 -0.00428 168 4XY -0.00039 0.00101 0.00085 -0.00164 -0.00306 169 4XZ -0.00051 0.00108 -0.00310 -0.00153 -0.00310 170 4YZ -0.00038 0.00109 0.00093 -0.00048 -0.00229 171 15 C 1S 0.01808 -0.03634 0.01676 0.03651 0.07116 172 2S -0.03333 0.06293 -0.03515 -0.07609 -0.14350 173 2PX -0.01862 0.04193 0.13578 -0.02513 -0.13728 174 2PY -0.03761 0.07548 -0.00606 -0.04892 -0.14738 175 2PZ -0.06785 0.14033 -0.17374 -0.15330 -0.17030 176 3S -0.01024 0.03696 -0.01113 -0.05699 -0.16238 177 3PX 0.00012 0.00292 0.10208 -0.00883 -0.05883 178 3PY -0.00949 0.02581 0.01605 -0.00510 -0.06482 179 3PZ -0.01304 0.03548 -0.08938 -0.06898 -0.04706 180 4XX 0.00257 -0.00550 0.00879 0.00253 0.00601 181 4YY 0.00165 -0.00355 0.00075 0.01353 0.00317 182 4ZZ -0.00420 0.00727 -0.00643 -0.00839 0.00434 183 4XY -0.00163 0.00325 0.00441 0.00014 -0.00579 184 4XZ -0.00213 0.00394 0.01039 -0.00295 -0.00382 185 4YZ -0.00446 0.00881 -0.00549 0.00314 -0.00905 186 16 H 1S -0.00837 0.01875 -0.00229 0.03511 -0.00180 187 2S -0.01144 0.02510 0.00193 0.06909 -0.01178 188 3PX 0.00009 -0.00027 -0.00122 -0.00047 0.00062 189 3PY -0.00011 0.00022 0.00010 0.00074 -0.00002 190 3PZ 0.00030 -0.00074 0.00066 -0.00126 -0.00004 191 17 H 1S 0.01238 -0.02574 -0.00567 -0.04216 -0.02136 192 2S 0.01514 -0.02618 -0.02214 -0.08196 -0.04692 193 3PX -0.00015 0.00031 0.00407 0.00022 -0.00207 194 3PY 0.00091 -0.00182 -0.00065 -0.00527 -0.00077 195 3PZ -0.00045 0.00089 -0.00239 0.00057 0.00079 196 18 H 1S -0.06264 0.11793 0.11390 -0.13203 0.19733 197 2S -0.01935 0.03716 0.10899 -0.12140 0.18973 198 3PX 0.00285 -0.00459 0.00575 0.00359 -0.00546 199 3PY -0.00295 0.00521 0.00368 0.00315 0.00589 200 3PZ 0.00440 -0.00791 -0.00544 0.00587 -0.00136 201 19 H 1S 0.01165 -0.02448 0.00317 0.03512 0.02534 202 2S 0.01295 -0.02540 -0.00514 0.07066 0.04177 203 3PX -0.00022 0.00055 0.00300 -0.00041 -0.00248 204 3PY -0.00017 0.00036 0.00047 -0.00171 -0.00209 205 3PZ -0.00104 0.00206 -0.00326 -0.00343 -0.00276 206 20 H 1S 0.00176 -0.00300 0.03522 0.00213 -0.01181 207 2S 0.00177 -0.00313 0.02920 -0.00249 -0.00891 208 3PX 0.00020 -0.00054 0.00005 0.00012 0.00104 209 3PY 0.00003 -0.00006 0.00064 0.00027 0.00006 210 3PZ 0.00007 -0.00062 -0.00050 0.00023 0.00155 211 21 H 1S -0.00771 0.01903 -0.02648 -0.01462 -0.01876 212 2S -0.01094 0.02711 -0.07105 -0.02204 -0.02960 213 3PX 0.00030 -0.00067 0.00018 0.00051 0.00151 214 3PY -0.00013 0.00039 -0.00086 -0.00020 -0.00025 215 3PZ 0.00021 -0.00019 0.00044 0.00025 0.00043 216 22 H 1S -0.00098 0.00102 -0.00875 -0.00119 0.00059 217 2S -0.00149 0.00204 -0.03375 -0.00650 0.01063 218 3PX 0.00005 -0.00010 0.00033 -0.00028 -0.00022 219 3PY -0.00004 0.00010 0.00023 -0.00024 -0.00035 220 3PZ 0.00005 -0.00005 0.00055 -0.00024 -0.00010 221 23 H 1S -0.00055 0.00030 0.00071 0.00286 -0.00086 222 2S -0.00109 0.00009 -0.00575 0.00491 0.00546 223 3PX 0.00008 -0.00005 0.00035 -0.00011 0.00003 224 3PY -0.00001 -0.00004 0.00054 -0.00006 -0.00029 225 3PZ 0.00008 -0.00008 0.00013 0.00009 -0.00005 101 102 103 104 105 101 3S 0.24058 102 3PX -0.00642 0.14958 103 3PY 0.00992 0.01761 0.05300 104 3PZ 0.01408 -0.04951 -0.00838 0.05638 105 4XX -0.00926 -0.00160 -0.00055 0.00035 0.00083 106 4YY -0.00395 -0.00113 0.00312 0.00048 0.00017 107 4ZZ -0.00440 0.00316 -0.00215 -0.00207 0.00035 108 4XY -0.00309 0.00192 -0.00069 -0.00220 0.00009 109 4XZ 0.00419 -0.00225 -0.00219 0.00181 -0.00003 110 4YZ -0.00276 -0.00357 -0.00089 -0.00092 -0.00009 111 11 C 1S -0.00487 0.00204 -0.01194 0.00201 0.00244 112 2S 0.03217 -0.00445 0.03959 -0.01032 -0.00516 113 2PX -0.04979 0.12660 -0.00759 -0.03863 0.00103 114 2PY -0.13429 -0.00827 -0.09234 -0.01566 0.00750 115 2PZ -0.01559 -0.04964 0.00417 0.05867 0.00053 116 3S -0.00494 -0.02581 0.02021 -0.00189 -0.00381 117 3PX -0.02581 0.08971 -0.00101 -0.03503 0.00075 118 3PY -0.02021 0.00101 -0.01848 -0.00877 0.00173 119 3PZ -0.00189 -0.03502 0.00877 0.03041 0.00027 120 4XX -0.00381 0.00075 -0.00173 0.00027 0.00033 121 4YY 0.01162 0.00065 0.00271 0.00061 -0.00047 122 4ZZ -0.00795 -0.00061 -0.00494 0.00029 0.00039 123 4XY -0.00129 -0.00863 -0.00162 0.00285 0.00012 124 4XZ -0.00233 0.00058 -0.00100 -0.00057 0.00001 125 4YZ -0.00362 0.00260 -0.00021 -0.00280 -0.00010 126 12 C 1S -0.00479 0.00157 0.00505 0.00967 -0.00027 127 2S -0.01340 0.00627 -0.01458 -0.00744 0.00048 128 2PX 0.00393 -0.03435 -0.01030 0.00870 0.00105 129 2PY 0.08307 0.00094 0.04755 0.00524 -0.00031 130 2PZ 0.03114 0.00115 0.00857 -0.04060 -0.00093 131 3S -0.01077 -0.00103 -0.01675 0.00505 0.00100 132 3PX -0.01200 -0.02671 -0.01715 0.01351 0.00142 133 3PY 0.02651 -0.00072 0.00896 0.00233 -0.00013 134 3PZ 0.01603 0.01862 0.00716 -0.02058 -0.00024 135 4XX -0.00197 0.00078 -0.00191 0.00034 0.00010 136 4YY 0.00571 0.00052 0.00470 0.00017 -0.00020 137 4ZZ -0.00209 -0.00292 -0.00125 0.00097 0.00001 138 4XY -0.00063 -0.00096 -0.00016 0.00105 0.00007 139 4XZ -0.00267 0.00649 -0.00046 -0.00323 0.00003 140 4YZ -0.00444 0.00032 -0.00263 0.00185 0.00020 141 13 C 1S 0.01115 -0.00549 0.00281 -0.00055 -0.00039 142 2S -0.01994 0.01346 -0.00433 -0.00022 0.00061 143 2PX -0.06725 0.03314 -0.01200 0.01531 0.00041 144 2PY 0.02051 0.01144 -0.00738 -0.01793 0.00007 145 2PZ -0.03516 0.01507 -0.02273 -0.00193 0.00072 146 3S -0.05231 0.02557 -0.01925 0.00110 0.00174 147 3PX -0.03522 0.01313 -0.00958 0.00895 0.00036 148 3PY 0.01489 0.02056 0.00135 -0.01685 -0.00001 149 3PZ -0.01525 0.00639 -0.01088 -0.00101 0.00040 150 4XX -0.00096 -0.00157 -0.00218 0.00057 0.00006 151 4YY 0.00065 0.00177 0.00172 0.00018 -0.00001 152 4ZZ 0.00204 0.00011 0.00061 -0.00133 -0.00008 153 4XY -0.00112 0.00134 -0.00011 0.00065 -0.00005 154 4XZ -0.00250 0.00137 -0.00081 -0.00025 0.00000 155 4YZ 0.00076 -0.00015 -0.00133 -0.00051 -0.00007 156 14 C 1S 0.00747 -0.00889 -0.00455 -0.00444 -0.00108 157 2S -0.01403 0.01925 0.00867 0.00668 0.00180 158 2PX 0.00404 -0.01354 0.01718 0.00081 0.00189 159 2PY -0.01088 -0.00687 0.00617 0.00865 -0.00116 160 2PZ -0.03674 0.02427 0.03599 0.01191 0.00319 161 3S 0.00713 0.05418 0.02042 -0.00906 0.00216 162 3PX 0.00416 -0.01034 0.00384 0.00517 0.00132 163 3PY 0.00727 -0.01451 0.00665 0.00397 -0.00092 164 3PZ -0.00941 0.00565 0.01529 0.00425 0.00178 165 4XX -0.00074 0.00440 0.00167 -0.00124 -0.00009 166 4YY -0.00223 0.00013 0.00016 0.00092 0.00003 167 4ZZ 0.00386 -0.00500 -0.00298 -0.00072 -0.00008 168 4XY -0.00109 0.00152 -0.00100 -0.00021 -0.00006 169 4XZ 0.00080 -0.00128 0.00029 -0.00084 0.00002 170 4YZ 0.00079 0.00041 -0.00142 -0.00096 -0.00011 171 15 C 1S 0.01503 -0.00679 0.00692 0.00126 0.00172 172 2S 0.00946 0.00374 -0.01552 -0.02661 -0.00340 173 2PX 0.01530 0.09275 -0.00660 -0.04929 -0.00690 174 2PY 0.08458 0.01800 0.01013 -0.04590 -0.00217 175 2PZ 0.07411 -0.07575 -0.08032 -0.01467 -0.00417 176 3S -0.03030 0.01909 -0.00697 -0.02380 -0.00331 177 3PX -0.00066 0.06765 0.00816 -0.02874 -0.00295 178 3PY 0.01147 0.01882 0.00443 -0.01504 -0.00142 179 3PZ 0.00843 -0.04100 -0.03792 0.00204 0.00024 180 4XX -0.00167 0.00470 0.00231 -0.00009 0.00028 181 4YY -0.00401 0.00014 0.00339 0.00083 -0.00002 182 4ZZ 0.00810 -0.00520 -0.00365 0.00238 -0.00013 183 4XY 0.00249 0.00320 -0.00030 -0.00222 -0.00027 184 4XZ 0.00231 0.00776 -0.00009 -0.00296 -0.00012 185 4YZ 0.00586 -0.00154 -0.00012 -0.00164 -0.00041 186 16 H 1S 0.05397 0.00017 0.03197 0.00247 -0.00040 187 2S 0.05878 0.00488 0.04581 -0.00175 -0.00111 188 3PX -0.00062 -0.00122 -0.00070 0.00051 0.00004 189 3PY -0.00094 0.00019 -0.00021 -0.00002 -0.00003 190 3PZ 0.00052 0.00025 0.00015 -0.00082 -0.00001 191 17 H 1S -0.06001 0.00132 -0.02025 0.00512 0.00085 192 2S -0.06605 -0.00379 -0.03475 0.00480 0.00155 193 3PX -0.00002 0.00296 0.00002 -0.00123 0.00003 194 3PY -0.00059 -0.00052 -0.00143 -0.00058 0.00011 195 3PZ 0.00174 -0.00153 0.00042 0.00091 0.00000 196 18 H 1S 0.11236 0.03745 -0.03588 0.05176 -0.00295 197 2S 0.05584 0.03382 -0.02712 0.04013 0.00013 198 3PX -0.00417 0.00450 0.00168 -0.00299 0.00009 199 3PY 0.00474 0.00150 0.00108 0.00160 -0.00020 200 3PZ -0.00600 -0.00327 0.00174 -0.00018 0.00029 201 19 H 1S -0.05376 -0.00042 -0.00065 0.01437 -0.00065 202 2S -0.05019 -0.00701 0.00604 0.01894 -0.00031 203 3PX 0.00065 0.00193 0.00019 -0.00104 -0.00012 204 3PY -0.00160 0.00064 -0.00066 -0.00019 -0.00010 205 3PZ 0.00067 -0.00151 -0.00175 -0.00011 -0.00005 206 20 H 1S -0.01640 0.03147 0.00294 0.00129 0.00019 207 2S -0.01720 0.02218 0.00131 0.00597 -0.00053 208 3PX -0.00077 0.00033 0.00023 0.00053 0.00009 209 3PY -0.00044 0.00039 0.00021 0.00025 -0.00002 210 3PZ -0.00040 -0.00048 0.00058 0.00045 0.00007 211 21 H 1S 0.02432 -0.01754 -0.02593 -0.00743 -0.00091 212 2S 0.03064 -0.04443 -0.03346 -0.00563 -0.00096 213 3PX 0.00002 -0.00026 0.00048 0.00017 0.00004 214 3PY 0.00031 -0.00055 -0.00027 0.00009 -0.00003 215 3PZ 0.00015 0.00027 -0.00022 -0.00003 0.00002 216 22 H 1S 0.02459 -0.01632 -0.00582 -0.00919 0.00039 217 2S 0.02369 -0.03673 -0.01033 0.00219 0.00037 218 3PX 0.00019 0.00016 -0.00022 -0.00037 0.00001 219 3PY 0.00007 0.00039 -0.00006 -0.00024 0.00000 220 3PZ -0.00091 0.00059 -0.00026 0.00015 -0.00001 221 23 H 1S 0.01540 0.00276 0.01310 -0.00452 -0.00015 222 2S 0.02230 -0.00180 0.01756 -0.00448 -0.00037 223 3PX -0.00119 0.00056 -0.00016 0.00045 0.00000 224 3PY -0.00018 0.00041 -0.00017 -0.00015 0.00002 225 3PZ 0.00002 0.00018 0.00016 -0.00002 0.00002 106 107 108 109 110 106 4YY 0.00119 107 4ZZ -0.00047 0.00113 108 4XY 0.00008 -0.00013 0.00075 109 4XZ -0.00033 0.00002 0.00006 0.00054 110 4YZ 0.00001 0.00004 0.00026 -0.00016 0.00117 111 11 C 1S -0.00687 0.00316 0.00002 0.00052 -0.00004 112 2S 0.01213 -0.00699 0.00000 -0.00137 -0.00060 113 2PX -0.00003 -0.00007 0.01386 0.00021 -0.00007 114 2PY -0.00553 0.01215 -0.00073 0.00306 0.00102 115 2PZ -0.00124 -0.00061 0.00020 -0.00062 0.01315 116 3S 0.01162 -0.00795 0.00129 -0.00233 0.00363 117 3PX 0.00065 -0.00061 0.00863 0.00058 -0.00260 118 3PY -0.00271 0.00494 -0.00162 0.00100 -0.00021 119 3PZ 0.00061 0.00030 -0.00285 -0.00057 0.00280 120 4XX -0.00047 0.00039 -0.00012 0.00001 0.00010 121 4YY -0.00027 -0.00023 -0.00007 0.00007 0.00013 122 4ZZ -0.00023 0.00044 0.00024 0.00011 -0.00016 123 4XY 0.00006 -0.00024 0.00023 0.00016 0.00046 124 4XZ 0.00007 0.00011 -0.00016 0.00003 0.00017 125 4YZ -0.00013 0.00016 0.00046 -0.00017 0.00074 126 12 C 1S -0.00111 -0.00012 0.00040 -0.00029 0.00206 127 2S 0.00214 0.00005 -0.00084 0.00055 -0.00428 128 2PX 0.00249 -0.00180 0.00689 0.00170 -0.00521 129 2PY -0.00427 0.00051 -0.00024 -0.00082 0.00627 130 2PZ 0.00248 0.00301 -0.00793 0.00038 -0.00576 131 3S 0.00176 0.00035 -0.00036 0.00087 -0.00677 132 3PX 0.00118 -0.00181 0.00536 0.00196 -0.00248 133 3PY -0.00123 -0.00050 -0.00063 -0.00028 0.00339 134 3PZ -0.00041 0.00246 -0.00484 0.00028 -0.00230 135 4XX -0.00013 0.00000 0.00034 0.00002 0.00013 136 4YY -0.00001 -0.00028 0.00004 -0.00013 0.00017 137 4ZZ 0.00017 0.00010 -0.00030 0.00000 0.00013 138 4XY -0.00011 0.00001 -0.00019 0.00004 0.00023 139 4XZ 0.00012 -0.00002 0.00042 0.00005 -0.00014 140 4YZ -0.00037 0.00028 0.00017 0.00005 0.00028 141 13 C 1S -0.00019 0.00010 -0.00023 -0.00007 -0.00009 142 2S 0.00039 -0.00023 0.00064 0.00009 0.00059 143 2PX -0.00026 0.00024 -0.00058 -0.00018 0.00135 144 2PY -0.00183 0.00144 0.00109 0.00053 -0.00007 145 2PZ -0.00080 0.00002 0.00097 0.00038 0.00085 146 3S 0.00203 -0.00218 0.00316 0.00074 0.00092 147 3PX -0.00053 0.00049 -0.00036 -0.00005 0.00142 148 3PY -0.00215 0.00165 0.00093 0.00062 0.00002 149 3PZ -0.00032 -0.00024 0.00015 0.00027 0.00071 150 4XX 0.00001 -0.00004 0.00035 0.00005 -0.00012 151 4YY -0.00008 0.00002 -0.00003 -0.00002 0.00010 152 4ZZ 0.00003 0.00009 -0.00036 -0.00001 -0.00010 153 4XY 0.00007 -0.00015 -0.00004 -0.00018 0.00024 154 4XZ 0.00005 0.00001 -0.00012 0.00000 -0.00008 155 4YZ 0.00002 -0.00008 -0.00003 -0.00012 0.00018 156 14 C 1S 0.00066 -0.00114 -0.00014 -0.00102 0.00099 157 2S -0.00144 0.00168 0.00018 0.00218 -0.00205 158 2PX -0.00296 0.00440 0.00092 0.00569 -0.00359 159 2PY 0.00113 -0.00133 -0.00135 -0.00184 0.00232 160 2PZ -0.00257 0.00335 0.00059 0.00457 -0.00263 161 3S -0.00402 0.00277 -0.00050 0.00269 -0.00354 162 3PX -0.00165 0.00186 -0.00004 0.00299 -0.00263 163 3PY -0.00028 0.00017 -0.00121 -0.00090 0.00217 164 3PZ -0.00124 0.00075 0.00026 0.00222 -0.00138 165 4XX -0.00019 0.00047 -0.00021 -0.00019 -0.00002 166 4YY 0.00035 -0.00029 0.00007 -0.00009 0.00005 167 4ZZ -0.00007 -0.00025 0.00024 0.00016 0.00023 168 4XY -0.00010 -0.00003 -0.00007 -0.00015 0.00006 169 4XZ -0.00023 0.00022 0.00017 0.00034 0.00006 170 4YZ -0.00005 -0.00001 -0.00004 -0.00016 0.00003 171 15 C 1S 0.00147 -0.00356 -0.00187 -0.00195 -0.00488 172 2S -0.00357 0.00649 0.00363 0.00388 0.00899 173 2PX -0.00118 0.00552 -0.00426 -0.00905 0.00533 174 2PY -0.01303 0.00857 -0.00048 0.00398 -0.00208 175 2PZ -0.00426 -0.00472 0.00602 0.00335 0.00954 176 3S -0.00318 0.00840 0.00312 0.00154 0.01026 177 3PX -0.00158 0.00479 -0.00380 -0.00469 0.00174 178 3PY -0.00401 0.00357 -0.00018 0.00019 -0.00040 179 3PZ -0.00118 -0.00368 0.00417 0.00250 0.00357 180 4XX -0.00014 0.00016 -0.00023 -0.00016 -0.00057 181 4YY 0.00088 -0.00064 0.00003 -0.00045 0.00007 182 4ZZ -0.00046 -0.00006 -0.00019 0.00031 -0.00017 183 4XY -0.00009 0.00009 0.00001 -0.00026 0.00004 184 4XZ -0.00028 0.00023 0.00026 0.00025 -0.00025 185 4YZ 0.00008 -0.00040 0.00021 -0.00002 0.00042 186 16 H 1S -0.00126 -0.00072 0.00026 -0.00047 0.00190 187 2S -0.00111 -0.00081 -0.00036 -0.00106 0.00226 188 3PX 0.00006 -0.00005 0.00016 0.00004 -0.00010 189 3PY 0.00002 -0.00002 -0.00004 -0.00002 0.00003 190 3PZ 0.00001 0.00010 -0.00016 0.00000 -0.00008 191 17 H 1S 0.00210 0.00102 0.00430 0.00021 0.00740 192 2S -0.00108 0.00233 0.00467 0.00068 0.00812 193 3PX -0.00010 -0.00001 0.00024 0.00002 -0.00021 194 3PY -0.00024 0.00022 -0.00012 0.00006 -0.00015 195 3PZ -0.00022 0.00001 -0.00020 -0.00002 -0.00003 196 18 H 1S -0.00523 0.00133 -0.00490 0.00571 -0.00909 197 2S -0.00435 0.00308 -0.00527 0.00463 -0.00992 198 3PX 0.00010 0.00015 0.00014 -0.00024 0.00001 199 3PY 0.00006 -0.00020 -0.00011 0.00006 -0.00024 200 3PZ 0.00029 -0.00007 0.00004 -0.00019 0.00014 201 19 H 1S 0.00796 -0.00318 0.00128 -0.00244 0.00513 202 2S 0.00886 -0.00586 0.00130 -0.00312 0.00313 203 3PX -0.00010 0.00017 -0.00015 -0.00018 0.00004 204 3PY 0.00012 0.00012 0.00007 -0.00002 0.00033 205 3PZ -0.00005 -0.00008 0.00013 0.00008 0.00019 206 20 H 1S -0.00008 0.00024 -0.00095 -0.00171 0.00018 207 2S -0.00013 0.00128 -0.00239 -0.00269 0.00063 208 3PX -0.00003 0.00002 0.00003 0.00010 -0.00007 209 3PY 0.00002 -0.00001 -0.00004 -0.00006 0.00003 210 3PZ -0.00002 0.00002 0.00003 0.00012 -0.00007 211 21 H 1S 0.00025 -0.00145 0.00076 -0.00072 0.00069 212 2S 0.00040 -0.00279 0.00153 -0.00028 0.00203 213 3PX -0.00003 0.00007 0.00000 0.00009 -0.00009 214 3PY 0.00003 -0.00005 -0.00002 -0.00003 0.00005 215 3PZ -0.00002 0.00003 0.00000 0.00002 -0.00005 216 22 H 1S -0.00028 0.00006 0.00184 0.00072 -0.00078 217 2S -0.00054 0.00044 0.00174 0.00087 -0.00090 218 3PX -0.00003 0.00002 0.00000 0.00001 0.00003 219 3PY -0.00003 0.00003 -0.00002 0.00002 -0.00001 220 3PZ -0.00002 0.00000 -0.00004 -0.00002 0.00006 221 23 H 1S 0.00015 0.00069 -0.00111 0.00007 -0.00076 222 2S -0.00007 0.00115 -0.00305 0.00008 -0.00122 223 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00005 224 3PY -0.00004 0.00003 0.00004 0.00002 -0.00001 225 3PZ 0.00000 0.00001 0.00002 0.00001 0.00000 111 112 113 114 115 111 11 C 1S 2.05339 112 2S -0.06239 0.32642 113 2PX 0.00138 -0.00272 0.36189 114 2PY 0.00035 -0.00154 -0.00267 0.41197 115 2PZ 0.00004 -0.00835 0.02834 -0.00113 0.39468 116 3S -0.16213 0.24591 -0.00376 -0.01647 0.03765 117 3PX -0.00149 0.00513 0.22101 -0.00907 -0.04702 118 3PY 0.00093 0.00832 -0.02300 0.13086 -0.00096 119 3PZ -0.00329 0.01980 -0.04835 0.00867 0.11854 120 4XX -0.01166 -0.01390 -0.00179 0.00300 0.00316 121 4YY -0.01582 -0.00488 -0.00103 -0.01377 0.00337 122 4ZZ -0.01493 -0.00638 0.00501 0.01164 -0.00511 123 4XY -0.00027 0.00059 -0.00043 0.00046 0.00803 124 4XZ -0.00225 0.00535 -0.00323 0.00707 0.00371 125 4YZ 0.00003 -0.00020 0.00927 -0.00117 0.01152 126 12 C 1S 0.01808 -0.03634 0.01676 -0.03652 0.07116 127 2S -0.03333 0.06293 -0.03514 0.07610 -0.14350 128 2PX -0.01861 0.04192 0.13578 0.02513 -0.13726 129 2PY 0.03762 -0.07550 0.00606 -0.04894 0.14739 130 2PZ -0.06785 0.14033 -0.17373 0.15332 -0.17028 131 3S -0.01024 0.03696 -0.01112 0.05701 -0.16238 132 3PX 0.00012 0.00292 0.10208 0.00882 -0.05883 133 3PY 0.00949 -0.02581 -0.01605 -0.00511 0.06483 134 3PZ -0.01304 0.03548 -0.08937 0.06899 -0.04705 135 4XX 0.00257 -0.00550 0.00879 -0.00253 0.00602 136 4YY 0.00165 -0.00355 0.00075 -0.01353 0.00316 137 4ZZ -0.00420 0.00727 -0.00643 0.00839 0.00434 138 4XY 0.00163 -0.00325 -0.00441 0.00014 0.00579 139 4XZ -0.00213 0.00394 0.01039 0.00295 -0.00382 140 4YZ 0.00446 -0.00881 0.00549 0.00313 0.00905 141 13 C 1S -0.00318 0.00557 -0.00981 0.00207 -0.00881 142 2S 0.00617 -0.01461 0.02422 -0.00622 0.02334 143 2PX 0.00783 -0.02057 -0.00540 -0.00341 0.04253 144 2PY 0.00153 -0.00384 0.00738 0.00357 0.00436 145 2PZ 0.01189 -0.03083 0.02679 -0.01188 0.03266 146 3S 0.00943 -0.01613 0.07527 0.00487 0.02625 147 3PX 0.00573 -0.01336 -0.00281 0.01044 0.04086 148 3PY 0.00328 -0.00792 0.02161 0.00360 0.01302 149 3PZ 0.00778 -0.01559 0.00402 -0.00361 0.02129 150 4XX 0.00018 -0.00081 0.00678 -0.00024 -0.00260 151 4YY 0.00051 -0.00139 0.00103 -0.00160 0.00322 152 4ZZ -0.00207 0.00391 -0.00886 0.00383 -0.00428 153 4XY 0.00039 -0.00101 -0.00085 -0.00164 0.00306 154 4XZ -0.00051 0.00108 -0.00310 0.00153 -0.00310 155 4YZ 0.00038 -0.00109 -0.00092 -0.00048 0.00229 156 14 C 1S -0.00255 0.00494 -0.00697 -0.00333 -0.00237 157 2S 0.00459 -0.00846 0.01815 0.00651 0.00165 158 2PX 0.00590 -0.00886 0.02362 0.01771 -0.00426 159 2PY 0.00381 -0.00872 -0.00957 -0.01115 0.02816 160 2PZ 0.00444 -0.00837 0.02124 0.01553 -0.00437 161 3S 0.01114 -0.02228 0.03227 0.02429 0.01305 162 3PX 0.00394 -0.00641 0.00699 0.02061 -0.00244 163 3PY 0.00288 -0.00750 -0.02279 -0.00612 0.02889 164 3PZ 0.00199 -0.00399 0.00681 0.00940 -0.00049 165 4XX 0.00006 -0.00006 -0.00117 0.00142 0.00017 166 4YY -0.00017 0.00040 0.00208 -0.00189 0.00001 167 4ZZ -0.00024 0.00018 -0.00028 0.00091 -0.00044 168 4XY 0.00016 -0.00065 -0.00067 0.00032 0.00109 169 4XZ 0.00033 -0.00062 0.00111 0.00126 -0.00065 170 4YZ 0.00012 -0.00066 0.00016 -0.00091 0.00107 171 15 C 1S -0.00354 0.00809 -0.00513 -0.01258 -0.00250 172 2S 0.00769 -0.01891 0.01471 0.03315 0.00800 173 2PX 0.00166 -0.00487 -0.02590 0.00428 0.01401 174 2PY 0.01126 -0.02691 0.00573 0.03371 0.00526 175 2PZ 0.00916 -0.02925 0.02088 0.03511 0.01251 176 3S 0.00926 -0.02227 0.02230 0.03245 0.04520 177 3PX 0.00305 -0.00446 -0.02790 0.01636 0.01711 178 3PY 0.00443 -0.01143 0.00916 -0.00376 0.00156 179 3PZ 0.00599 -0.01583 0.03600 0.02606 0.01479 180 4XX 0.00016 -0.00032 0.00150 0.00175 -0.00015 181 4YY -0.00196 0.00450 -0.00014 -0.01037 -0.00134 182 4ZZ 0.00081 -0.00189 -0.00375 0.00317 0.00251 183 4XY -0.00021 0.00053 0.00205 -0.00160 -0.00148 184 4XZ 0.00044 -0.00077 0.00831 0.00075 -0.00446 185 4YZ -0.00129 0.00233 -0.00038 -0.00744 -0.00051 186 16 H 1S 0.01165 -0.02448 0.00316 -0.03513 0.02534 187 2S 0.01295 -0.02540 -0.00514 -0.07066 0.04177 188 3PX -0.00022 0.00055 0.00300 0.00041 -0.00248 189 3PY 0.00017 -0.00036 -0.00046 -0.00171 0.00209 190 3PZ -0.00104 0.00206 -0.00326 0.00343 -0.00276 191 17 H 1S -0.06264 0.11793 0.11390 0.13201 0.19734 192 2S -0.01935 0.03716 0.10899 0.12138 0.18974 193 3PX 0.00285 -0.00459 0.00575 -0.00358 -0.00546 194 3PY 0.00295 -0.00521 -0.00368 0.00315 -0.00589 195 3PZ 0.00440 -0.00791 -0.00544 -0.00587 -0.00137 196 18 H 1S 0.01238 -0.02574 -0.00567 0.04216 -0.02136 197 2S 0.01514 -0.02618 -0.02214 0.08196 -0.04691 198 3PX -0.00015 0.00031 0.00407 -0.00022 -0.00207 199 3PY -0.00091 0.00182 0.00065 -0.00527 0.00077 200 3PZ -0.00045 0.00089 -0.00239 -0.00057 0.00079 201 19 H 1S -0.00837 0.01875 -0.00229 -0.03511 -0.00180 202 2S -0.01144 0.02510 0.00193 -0.06909 -0.01178 203 3PX 0.00009 -0.00027 -0.00122 0.00047 0.00062 204 3PY 0.00011 -0.00022 -0.00010 0.00074 0.00002 205 3PZ 0.00030 -0.00074 0.00066 0.00126 -0.00004 206 20 H 1S -0.00098 0.00102 -0.00875 0.00119 0.00059 207 2S -0.00149 0.00204 -0.03376 0.00650 0.01063 208 3PX 0.00005 -0.00010 0.00033 0.00028 -0.00022 209 3PY 0.00004 -0.00010 -0.00023 -0.00024 0.00035 210 3PZ 0.00005 -0.00005 0.00055 0.00024 -0.00010 211 21 H 1S -0.00055 0.00030 0.00071 -0.00286 -0.00086 212 2S -0.00109 0.00009 -0.00575 -0.00491 0.00546 213 3PX 0.00008 -0.00005 0.00035 0.00011 0.00003 214 3PY 0.00001 0.00004 -0.00054 -0.00006 0.00029 215 3PZ 0.00008 -0.00008 0.00013 -0.00009 -0.00005 216 22 H 1S 0.00176 -0.00300 0.03522 -0.00213 -0.01181 217 2S 0.00177 -0.00313 0.02920 0.00249 -0.00891 218 3PX 0.00020 -0.00054 0.00005 -0.00012 0.00104 219 3PY -0.00003 0.00006 -0.00064 0.00027 -0.00006 220 3PZ 0.00007 -0.00062 -0.00050 -0.00023 0.00155 221 23 H 1S -0.00771 0.01903 -0.02648 0.01462 -0.01876 222 2S -0.01094 0.02711 -0.07105 0.02204 -0.02960 223 3PX 0.00030 -0.00067 0.00018 -0.00051 0.00151 224 3PY 0.00013 -0.00039 0.00086 -0.00020 0.00025 225 3PZ 0.00021 -0.00019 0.00044 -0.00025 0.00043 116 117 118 119 120 116 3S 0.24059 117 3PX -0.00643 0.14959 118 3PY -0.00992 -0.01761 0.05300 119 3PZ 0.01408 -0.04951 0.00838 0.05638 120 4XX -0.00926 -0.00160 0.00055 0.00035 0.00083 121 4YY -0.00395 -0.00113 -0.00312 0.00048 0.00017 122 4ZZ -0.00440 0.00316 0.00215 -0.00207 0.00035 123 4XY 0.00309 -0.00192 -0.00069 0.00220 -0.00009 124 4XZ 0.00419 -0.00225 0.00219 0.00181 -0.00003 125 4YZ 0.00276 0.00357 -0.00089 0.00092 0.00009 126 12 C 1S 0.01503 -0.00679 -0.00692 0.00126 0.00172 127 2S 0.00946 0.00374 0.01553 -0.02661 -0.00340 128 2PX 0.01529 0.09274 0.00660 -0.04928 -0.00690 129 2PY -0.08459 -0.01800 0.01012 0.04591 0.00217 130 2PZ 0.07410 -0.07575 0.08033 -0.01466 -0.00417 131 3S -0.03031 0.01910 0.00697 -0.02380 -0.00331 132 3PX -0.00066 0.06765 -0.00817 -0.02873 -0.00295 133 3PY -0.01146 -0.01882 0.00442 0.01504 0.00142 134 3PZ 0.00843 -0.04100 0.03792 0.00204 0.00024 135 4XX -0.00167 0.00470 -0.00231 -0.00009 0.00028 136 4YY -0.00401 0.00014 -0.00339 0.00082 -0.00002 137 4ZZ 0.00810 -0.00520 0.00365 0.00238 -0.00013 138 4XY -0.00249 -0.00320 -0.00030 0.00222 0.00027 139 4XZ 0.00231 0.00776 0.00009 -0.00296 -0.00012 140 4YZ -0.00586 0.00154 -0.00012 0.00164 0.00041 141 13 C 1S 0.00747 -0.00889 0.00455 -0.00444 -0.00108 142 2S -0.01403 0.01925 -0.00867 0.00667 0.00180 143 2PX 0.00404 -0.01354 -0.01718 0.00080 0.00189 144 2PY 0.01088 0.00687 0.00617 -0.00865 0.00116 145 2PZ -0.03674 0.02427 -0.03599 0.01191 0.00319 146 3S 0.00713 0.05418 -0.02043 -0.00907 0.00216 147 3PX 0.00416 -0.01034 -0.00384 0.00517 0.00132 148 3PY -0.00727 0.01451 0.00665 -0.00397 0.00092 149 3PZ -0.00941 0.00565 -0.01529 0.00425 0.00178 150 4XX -0.00074 0.00440 -0.00167 -0.00124 -0.00009 151 4YY -0.00223 0.00013 -0.00015 0.00091 0.00003 152 4ZZ 0.00386 -0.00500 0.00298 -0.00072 -0.00008 153 4XY 0.00109 -0.00152 -0.00100 0.00021 0.00006 154 4XZ 0.00080 -0.00128 -0.00029 -0.00084 0.00002 155 4YZ -0.00079 -0.00041 -0.00142 0.00096 0.00011 156 14 C 1S 0.01115 -0.00549 -0.00281 -0.00055 -0.00039 157 2S -0.01994 0.01346 0.00433 -0.00022 0.00061 158 2PX -0.06726 0.03314 0.01200 0.01531 0.00041 159 2PY -0.02050 -0.01145 -0.00738 0.01793 -0.00007 160 2PZ -0.03516 0.01507 0.02273 -0.00193 0.00072 161 3S -0.05231 0.02557 0.01925 0.00110 0.00174 162 3PX -0.03522 0.01313 0.00958 0.00895 0.00036 163 3PY -0.01489 -0.02056 0.00135 0.01685 0.00001 164 3PZ -0.01525 0.00639 0.01088 -0.00101 0.00040 165 4XX -0.00096 -0.00157 0.00218 0.00057 0.00006 166 4YY 0.00065 0.00177 -0.00172 0.00018 -0.00001 167 4ZZ 0.00204 0.00011 -0.00061 -0.00133 -0.00008 168 4XY 0.00112 -0.00134 -0.00011 -0.00065 0.00005 169 4XZ -0.00250 0.00137 0.00081 -0.00025 0.00000 170 4YZ -0.00076 0.00015 -0.00133 0.00051 0.00007 171 15 C 1S -0.00479 0.00157 -0.00505 0.00967 -0.00027 172 2S -0.01340 0.00627 0.01458 -0.00744 0.00048 173 2PX 0.00392 -0.03436 0.01031 0.00870 0.00104 174 2PY -0.08308 -0.00094 0.04755 -0.00524 0.00031 175 2PZ 0.03113 0.00116 -0.00857 -0.04060 -0.00093 176 3S -0.01077 -0.00103 0.01675 0.00506 0.00100 177 3PX -0.01200 -0.02671 0.01716 0.01351 0.00142 178 3PY -0.02651 0.00072 0.00896 -0.00232 0.00013 179 3PZ 0.01603 0.01863 -0.00716 -0.02058 -0.00024 180 4XX -0.00197 0.00078 0.00191 0.00034 0.00010 181 4YY 0.00571 0.00052 -0.00470 0.00017 -0.00020 182 4ZZ -0.00209 -0.00292 0.00125 0.00097 0.00001 183 4XY 0.00064 0.00096 -0.00016 -0.00105 -0.00007 184 4XZ -0.00267 0.00649 0.00046 -0.00323 0.00003 185 4YZ 0.00444 -0.00032 -0.00263 -0.00185 -0.00020 186 16 H 1S -0.05376 -0.00042 0.00065 0.01437 -0.00065 187 2S -0.05019 -0.00701 -0.00604 0.01894 -0.00031 188 3PX 0.00065 0.00193 -0.00019 -0.00104 -0.00012 189 3PY 0.00160 -0.00064 -0.00066 0.00019 0.00010 190 3PZ 0.00067 -0.00151 0.00175 -0.00011 -0.00005 191 17 H 1S 0.11236 0.03745 0.03587 0.05176 -0.00295 192 2S 0.05584 0.03382 0.02712 0.04013 0.00013 193 3PX -0.00417 0.00450 -0.00168 -0.00299 0.00009 194 3PY -0.00474 -0.00150 0.00108 -0.00160 0.00020 195 3PZ -0.00600 -0.00327 -0.00174 -0.00018 0.00029 196 18 H 1S -0.06001 0.00132 0.02025 0.00513 0.00084 197 2S -0.06605 -0.00379 0.03475 0.00481 0.00155 198 3PX -0.00002 0.00296 -0.00002 -0.00123 0.00003 199 3PY 0.00059 0.00052 -0.00143 0.00058 -0.00011 200 3PZ 0.00174 -0.00153 -0.00042 0.00091 0.00000 201 19 H 1S 0.05397 0.00016 -0.03197 0.00247 -0.00040 202 2S 0.05878 0.00488 -0.04581 -0.00175 -0.00111 203 3PX -0.00062 -0.00122 0.00070 0.00051 0.00004 204 3PY 0.00094 -0.00019 -0.00021 0.00002 0.00003 205 3PZ 0.00052 0.00025 -0.00015 -0.00082 -0.00001 206 20 H 1S 0.02459 -0.01632 0.00583 -0.00919 0.00039 207 2S 0.02368 -0.03673 0.01034 0.00219 0.00037 208 3PX 0.00019 0.00016 0.00022 -0.00037 0.00001 209 3PY -0.00007 -0.00039 -0.00006 0.00024 0.00000 210 3PZ -0.00091 0.00059 0.00026 0.00015 -0.00001 211 21 H 1S 0.01540 0.00276 -0.01310 -0.00452 -0.00015 212 2S 0.02230 -0.00180 -0.01756 -0.00448 -0.00036 213 3PX -0.00119 0.00056 0.00016 0.00045 0.00000 214 3PY 0.00018 -0.00041 -0.00017 0.00015 -0.00002 215 3PZ 0.00002 0.00018 -0.00016 -0.00002 0.00002 216 22 H 1S -0.01640 0.03147 -0.00294 0.00129 0.00019 217 2S -0.01720 0.02218 -0.00131 0.00597 -0.00053 218 3PX -0.00077 0.00033 -0.00023 0.00053 0.00009 219 3PY 0.00044 -0.00039 0.00021 -0.00025 0.00002 220 3PZ -0.00040 -0.00048 -0.00058 0.00045 0.00007 221 23 H 1S 0.02432 -0.01754 0.02593 -0.00743 -0.00091 222 2S 0.03064 -0.04443 0.03346 -0.00563 -0.00096 223 3PX 0.00002 -0.00026 -0.00048 0.00017 0.00004 224 3PY -0.00031 0.00055 -0.00027 -0.00009 0.00003 225 3PZ 0.00015 0.00027 0.00022 -0.00003 0.00002 121 122 123 124 125 121 4YY 0.00119 122 4ZZ -0.00047 0.00113 123 4XY -0.00008 0.00013 0.00075 124 4XZ -0.00033 0.00002 -0.00006 0.00054 125 4YZ -0.00001 -0.00004 0.00026 0.00016 0.00117 126 12 C 1S 0.00147 -0.00356 0.00187 -0.00195 0.00488 127 2S -0.00357 0.00649 -0.00363 0.00388 -0.00899 128 2PX -0.00118 0.00552 0.00426 -0.00905 -0.00533 129 2PY 0.01303 -0.00857 -0.00048 -0.00398 -0.00207 130 2PZ -0.00426 -0.00472 -0.00602 0.00335 -0.00954 131 3S -0.00317 0.00840 -0.00312 0.00154 -0.01027 132 3PX -0.00158 0.00479 0.00380 -0.00469 -0.00174 133 3PY 0.00401 -0.00357 -0.00018 -0.00019 -0.00040 134 3PZ -0.00118 -0.00368 -0.00417 0.00250 -0.00357 135 4XX -0.00014 0.00016 0.00023 -0.00016 0.00057 136 4YY 0.00088 -0.00064 -0.00003 -0.00045 -0.00007 137 4ZZ -0.00046 -0.00006 0.00019 0.00031 0.00017 138 4XY 0.00009 -0.00009 0.00001 0.00026 0.00004 139 4XZ -0.00028 0.00023 -0.00026 0.00025 0.00025 140 4YZ -0.00008 0.00040 0.00021 0.00002 0.00042 141 13 C 1S 0.00066 -0.00114 0.00014 -0.00102 -0.00099 142 2S -0.00144 0.00168 -0.00019 0.00218 0.00205 143 2PX -0.00296 0.00440 -0.00092 0.00569 0.00359 144 2PY -0.00113 0.00133 -0.00135 0.00184 0.00232 145 2PZ -0.00257 0.00335 -0.00059 0.00457 0.00263 146 3S -0.00402 0.00277 0.00050 0.00269 0.00354 147 3PX -0.00165 0.00186 0.00004 0.00299 0.00263 148 3PY 0.00028 -0.00017 -0.00121 0.00090 0.00217 149 3PZ -0.00124 0.00075 -0.00026 0.00222 0.00138 150 4XX -0.00019 0.00047 0.00021 -0.00019 0.00002 151 4YY 0.00035 -0.00029 -0.00007 -0.00009 -0.00005 152 4ZZ -0.00007 -0.00025 -0.00024 0.00016 -0.00023 153 4XY 0.00010 0.00003 -0.00007 0.00015 0.00006 154 4XZ -0.00023 0.00022 -0.00017 0.00034 -0.00006 155 4YZ 0.00005 0.00001 -0.00004 0.00016 0.00003 156 14 C 1S -0.00019 0.00010 0.00023 -0.00007 0.00009 157 2S 0.00039 -0.00023 -0.00064 0.00009 -0.00059 158 2PX -0.00026 0.00024 0.00058 -0.00018 -0.00135 159 2PY 0.00183 -0.00144 0.00109 -0.00053 -0.00007 160 2PZ -0.00080 0.00002 -0.00097 0.00038 -0.00085 161 3S 0.00203 -0.00218 -0.00316 0.00074 -0.00092 162 3PX -0.00053 0.00049 0.00036 -0.00005 -0.00142 163 3PY 0.00215 -0.00165 0.00093 -0.00062 0.00002 164 3PZ -0.00032 -0.00024 -0.00015 0.00027 -0.00071 165 4XX 0.00001 -0.00004 -0.00035 0.00005 0.00012 166 4YY -0.00008 0.00002 0.00003 -0.00002 -0.00010 167 4ZZ 0.00003 0.00009 0.00036 -0.00001 0.00010 168 4XY -0.00007 0.00015 -0.00004 0.00018 0.00024 169 4XZ 0.00005 0.00001 0.00012 0.00000 0.00008 170 4YZ -0.00002 0.00008 -0.00003 0.00012 0.00018 171 15 C 1S -0.00111 -0.00012 -0.00040 -0.00029 -0.00206 172 2S 0.00214 0.00005 0.00084 0.00055 0.00428 173 2PX 0.00249 -0.00180 -0.00689 0.00170 0.00522 174 2PY 0.00427 -0.00050 -0.00024 0.00082 0.00627 175 2PZ 0.00248 0.00301 0.00793 0.00038 0.00576 176 3S 0.00176 0.00036 0.00036 0.00087 0.00677 177 3PX 0.00118 -0.00181 -0.00536 0.00196 0.00248 178 3PY 0.00123 0.00050 -0.00063 0.00028 0.00339 179 3PZ -0.00041 0.00246 0.00484 0.00028 0.00230 180 4XX -0.00013 0.00000 -0.00034 0.00002 -0.00013 181 4YY -0.00001 -0.00028 -0.00004 -0.00013 -0.00017 182 4ZZ 0.00017 0.00010 0.00030 0.00000 -0.00013 183 4XY 0.00011 -0.00001 -0.00019 -0.00004 0.00023 184 4XZ 0.00012 -0.00001 -0.00042 0.00005 0.00014 185 4YZ 0.00037 -0.00028 0.00017 -0.00005 0.00028 186 16 H 1S 0.00796 -0.00318 -0.00128 -0.00244 -0.00513 187 2S 0.00887 -0.00586 -0.00130 -0.00312 -0.00313 188 3PX -0.00010 0.00017 0.00015 -0.00018 -0.00004 189 3PY -0.00012 -0.00012 0.00007 0.00002 0.00033 190 3PZ -0.00005 -0.00008 -0.00013 0.00008 -0.00019 191 17 H 1S -0.00523 0.00133 0.00490 0.00571 0.00908 192 2S -0.00435 0.00308 0.00527 0.00463 0.00992 193 3PX 0.00010 0.00015 -0.00014 -0.00024 -0.00001 194 3PY -0.00006 0.00020 -0.00011 -0.00006 -0.00024 195 3PZ 0.00029 -0.00007 -0.00004 -0.00019 -0.00014 196 18 H 1S 0.00210 0.00102 -0.00430 0.00021 -0.00740 197 2S -0.00108 0.00232 -0.00467 0.00068 -0.00812 198 3PX -0.00010 -0.00001 -0.00024 0.00002 0.00021 199 3PY 0.00024 -0.00022 -0.00012 -0.00006 -0.00015 200 3PZ -0.00022 0.00001 0.00020 -0.00002 0.00003 201 19 H 1S -0.00126 -0.00072 -0.00026 -0.00047 -0.00190 202 2S -0.00111 -0.00081 0.00036 -0.00106 -0.00226 203 3PX 0.00006 -0.00005 -0.00016 0.00004 0.00010 204 3PY -0.00002 0.00002 -0.00004 0.00002 0.00003 205 3PZ 0.00001 0.00010 0.00016 0.00000 0.00008 206 20 H 1S -0.00028 0.00006 -0.00184 0.00072 0.00078 207 2S -0.00054 0.00044 -0.00174 0.00087 0.00090 208 3PX -0.00003 0.00002 0.00000 0.00001 -0.00003 209 3PY 0.00003 -0.00003 -0.00002 -0.00002 -0.00001 210 3PZ -0.00002 0.00000 0.00004 -0.00002 -0.00006 211 21 H 1S 0.00015 0.00069 0.00111 0.00007 0.00076 212 2S -0.00007 0.00115 0.00305 0.00008 0.00122 213 3PX -0.00001 -0.00001 0.00000 -0.00001 -0.00005 214 3PY 0.00004 -0.00003 0.00004 -0.00002 -0.00001 215 3PZ 0.00000 0.00001 -0.00002 0.00001 0.00000 216 22 H 1S -0.00008 0.00024 0.00095 -0.00171 -0.00018 217 2S -0.00013 0.00128 0.00239 -0.00269 -0.00063 218 3PX -0.00003 0.00002 -0.00003 0.00010 0.00007 219 3PY -0.00002 0.00001 -0.00004 0.00006 0.00003 220 3PZ -0.00002 0.00002 -0.00003 0.00012 0.00006 221 23 H 1S 0.00025 -0.00145 -0.00076 -0.00072 -0.00069 222 2S 0.00040 -0.00279 -0.00153 -0.00028 -0.00203 223 3PX -0.00003 0.00007 0.00000 0.00009 0.00009 224 3PY -0.00003 0.00005 -0.00002 0.00003 0.00005 225 3PZ -0.00002 0.00003 0.00000 0.00002 0.00005 126 127 128 129 130 126 12 C 1S 2.05577 127 2S -0.05987 0.32348 128 2PX -0.00036 -0.00629 0.36010 129 2PY -0.00075 -0.00337 0.01317 0.40379 130 2PZ -0.00455 0.01136 0.03414 -0.02199 0.38747 131 3S -0.20860 0.29788 0.05095 -0.01382 -0.01394 132 3PX -0.00363 0.00069 0.18561 -0.02364 -0.03768 133 3PY 0.01616 -0.00281 -0.02933 0.13233 0.00121 134 3PZ 0.00803 -0.01431 -0.04608 0.00805 0.17422 135 4XX -0.01203 -0.01155 -0.00087 -0.00649 -0.00934 136 4YY -0.01393 -0.00546 0.00346 0.01605 -0.00278 137 4ZZ -0.01319 -0.00813 -0.00171 -0.00870 0.00881 138 4XY -0.00076 0.00200 -0.00956 0.00262 -0.00291 139 4XZ -0.00266 0.00584 -0.00235 -0.00556 -0.00269 140 4YZ 0.00095 -0.00236 -0.00324 -0.00032 -0.01228 141 13 C 1S 0.01253 -0.02326 0.04265 0.02938 0.03876 142 2S -0.02467 0.03955 -0.08737 -0.05470 -0.07971 143 2PX -0.05315 0.11295 -0.14762 -0.10279 -0.15136 144 2PY -0.02381 0.04932 -0.09897 -0.03198 -0.05941 145 2PZ -0.03929 0.07885 -0.13870 -0.07003 -0.09327 146 3S 0.01240 0.01288 -0.08473 -0.11009 -0.09969 147 3PX -0.00760 0.03078 -0.07661 -0.04893 -0.06844 148 3PY -0.00538 0.00811 -0.05265 0.00631 -0.02466 149 3PZ -0.00413 0.02083 -0.07274 -0.03196 -0.03258 150 4XX -0.00197 0.00303 0.00687 -0.00418 -0.00642 151 4YY 0.00077 -0.00232 0.00233 0.01015 0.00204 152 4ZZ -0.00037 0.00026 -0.00325 -0.00099 0.01096 153 4XY -0.00341 0.00625 -0.00531 0.00276 -0.00616 154 4XZ -0.00466 0.00911 -0.00735 -0.00632 -0.00191 155 4YZ -0.00259 0.00460 -0.00611 0.00212 -0.00259 156 14 C 1S -0.00192 0.00426 -0.00282 -0.00976 -0.00490 157 2S 0.00500 -0.00847 0.01165 0.01910 0.01153 158 2PX 0.00273 -0.01189 0.01615 0.00697 0.01126 159 2PY 0.00984 -0.02582 0.02965 0.03547 0.01206 160 2PZ 0.00294 -0.00826 0.00833 0.00556 0.00928 161 3S -0.00513 -0.00943 -0.01720 0.08201 0.03837 162 3PX -0.00163 -0.00438 0.01167 0.00084 0.01120 163 3PY 0.00584 -0.02059 0.01644 0.05321 0.01627 164 3PZ -0.00137 -0.00404 0.00144 0.00700 0.00781 165 4XX 0.00008 -0.00042 -0.00294 0.00124 0.00218 166 4YY -0.00052 0.00080 0.00039 -0.00189 -0.00234 167 4ZZ -0.00048 0.00092 0.00135 -0.00103 -0.00156 168 4XY -0.00127 0.00280 -0.00463 -0.00392 -0.00426 169 4XZ 0.00028 -0.00075 0.00107 0.00059 0.00069 170 4YZ -0.00090 0.00176 -0.00464 -0.00239 -0.00262 171 15 C 1S -0.00490 0.00601 0.00312 -0.01009 -0.00353 172 2S 0.00601 -0.01871 -0.00565 0.02829 0.00978 173 2PX 0.00312 -0.00566 -0.09220 0.02248 0.03263 174 2PY 0.01009 -0.02830 -0.02248 0.03726 0.01936 175 2PZ -0.00353 0.00978 0.03263 -0.01936 -0.06332 176 3S 0.03235 -0.03258 -0.02120 0.03414 -0.01568 177 3PX 0.00263 -0.00463 -0.08105 0.02590 0.03959 178 3PY 0.01352 -0.01016 -0.01479 -0.00974 -0.01502 179 3PZ -0.00225 0.00897 0.02740 -0.01947 -0.05255 180 4XX -0.00054 -0.00005 -0.00135 0.00107 0.00166 181 4YY -0.00101 0.00053 0.00108 -0.00103 -0.00187 182 4ZZ -0.00053 -0.00014 0.00096 0.00054 -0.00030 183 4XY -0.00007 0.00021 -0.00077 -0.00059 -0.00092 184 4XZ 0.00005 0.00055 -0.00122 -0.00016 0.00089 185 4YZ 0.00035 -0.00052 -0.00097 0.00061 -0.00227 186 16 H 1S -0.06161 0.11681 0.03685 0.26117 -0.02373 187 2S -0.01919 0.03798 0.02620 0.24711 -0.00477 188 3PX 0.00115 -0.00175 0.00736 -0.00260 -0.00016 189 3PY 0.00591 -0.01010 -0.00246 -0.00766 0.00105 190 3PZ -0.00075 0.00124 0.00018 0.00112 0.00693 191 17 H 1S 0.01280 -0.02898 -0.01413 0.00418 -0.04248 192 2S 0.01939 -0.03613 -0.03398 -0.00008 -0.09028 193 3PX -0.00002 0.00020 0.00334 -0.00085 -0.00388 194 3PY -0.00087 0.00163 0.00039 -0.00121 0.00304 195 3PZ 0.00091 -0.00145 -0.00319 0.00160 -0.00304 196 18 H 1S -0.00717 0.01758 0.00221 -0.01471 0.03396 197 2S -0.01216 0.02539 0.00639 -0.03075 0.06906 198 3PX -0.00007 0.00008 -0.00102 0.00006 0.00035 199 3PY 0.00033 -0.00070 -0.00037 0.00076 -0.00096 200 3PZ -0.00005 -0.00025 0.00070 -0.00010 -0.00016 201 19 H 1S -0.00229 0.00772 0.00511 -0.00918 -0.00788 202 2S -0.00255 0.01247 0.01591 -0.02560 -0.02774 203 3PX 0.00008 -0.00037 -0.00224 0.00094 0.00123 204 3PY 0.00016 0.00002 -0.00050 0.00001 0.00043 205 3PZ -0.00010 0.00035 0.00111 -0.00068 -0.00111 206 20 H 1S -0.00194 0.00889 -0.02424 -0.00501 -0.00175 207 2S -0.00295 0.00895 -0.03212 -0.01389 -0.00281 208 3PX 0.00005 0.00020 0.00023 -0.00024 -0.00014 209 3PY 0.00042 -0.00070 0.00077 0.00087 0.00073 210 3PZ 0.00018 -0.00029 0.00108 0.00008 0.00009 211 21 H 1S -0.00394 0.01069 -0.00803 -0.01058 -0.01480 212 2S -0.00582 0.01238 -0.00540 -0.02141 -0.02956 213 3PX 0.00023 -0.00037 0.00046 0.00031 0.00035 214 3PY 0.00036 -0.00060 0.00094 0.00074 0.00066 215 3PZ 0.00001 0.00016 -0.00048 -0.00001 -0.00006 216 22 H 1S 0.00773 -0.02350 0.02628 0.00432 0.00956 217 2S 0.01228 -0.03056 0.06940 0.00586 0.00627 218 3PX -0.00070 0.00121 -0.00445 -0.00123 -0.00174 219 3PY -0.00022 0.00095 -0.00200 -0.00077 -0.00053 220 3PZ -0.00066 0.00137 -0.00341 -0.00061 -0.00164 221 23 H 1S 0.00819 -0.01851 0.01147 0.00234 0.03470 222 2S 0.01334 -0.02454 0.00347 0.01065 0.08475 223 3PX -0.00090 0.00170 -0.00253 -0.00136 -0.00352 224 3PY -0.00028 0.00087 -0.00140 -0.00066 -0.00148 225 3PZ -0.00042 0.00073 -0.00176 -0.00112 -0.00229 131 132 133 134 135 131 3S 0.32586 132 3PX 0.03478 0.11311 133 3PY -0.02469 -0.02613 0.05705 134 3PZ -0.03564 -0.04878 0.01150 0.09840 135 4XX -0.00902 0.00198 -0.00224 -0.00343 0.00136 136 4YY -0.00325 0.00049 0.00452 -0.00073 -0.00016 137 4ZZ -0.00863 -0.00198 -0.00172 0.00379 0.00014 138 4XY 0.00048 -0.00423 0.00191 0.00058 -0.00009 139 4XZ 0.00454 0.00030 -0.00190 -0.00084 0.00007 140 4YZ -0.00173 0.00042 -0.00001 -0.00439 0.00040 141 13 C 1S 0.00045 0.00182 0.00552 0.00323 -0.00296 142 2S 0.01571 -0.01369 -0.01667 -0.01399 0.00477 143 2PX 0.08705 -0.05755 -0.01614 -0.05619 -0.00689 144 2PY 0.03478 -0.04580 -0.00902 -0.02773 0.00492 145 2PZ 0.08937 -0.04071 -0.02190 -0.02515 0.00734 146 3S -0.01844 0.00197 -0.02547 -0.01997 0.00721 147 3PX 0.01472 -0.03033 -0.00533 -0.02244 -0.00236 148 3PY -0.00007 -0.02648 0.00133 -0.00505 0.00255 149 3PZ 0.01710 -0.02499 -0.00417 -0.00368 0.00354 150 4XX 0.00619 0.00514 -0.00274 -0.00510 0.00054 151 4YY -0.00222 -0.00007 0.00366 0.00165 -0.00039 152 4ZZ -0.00212 -0.00420 0.00088 0.00500 -0.00053 153 4XY 0.00451 -0.00270 0.00217 -0.00299 -0.00034 154 4XZ 0.00758 -0.00321 -0.00125 -0.00045 -0.00039 155 4YZ 0.00449 -0.00270 0.00127 -0.00025 0.00012 156 14 C 1S 0.00236 -0.00096 -0.00353 -0.00567 0.00043 157 2S -0.01065 0.00535 0.01018 0.01140 -0.00094 158 2PX 0.01106 0.01863 -0.02247 0.03020 -0.00035 159 2PY -0.02821 0.02034 0.00958 0.01919 -0.00303 160 2PZ -0.01608 0.00885 -0.00857 0.00564 -0.00097 161 3S -0.01647 -0.01864 0.03121 0.03922 -0.00247 162 3PX 0.00967 0.01142 -0.01133 0.01659 0.00001 163 3PY -0.01971 0.00414 0.01490 0.01315 -0.00219 164 3PZ -0.00895 0.00363 -0.00014 0.00513 -0.00041 165 4XX -0.00076 -0.00337 -0.00012 0.00089 -0.00006 166 4YY 0.00051 0.00180 -0.00057 -0.00032 0.00010 167 4ZZ 0.00092 0.00139 0.00016 -0.00168 0.00013 168 4XY 0.00142 -0.00229 -0.00036 -0.00226 -0.00017 169 4XZ -0.00062 0.00108 -0.00063 0.00097 -0.00002 170 4YZ 0.00250 -0.00194 -0.00080 -0.00061 0.00025 171 15 C 1S 0.03235 0.00263 -0.01352 -0.00225 -0.00054 172 2S -0.03257 -0.00463 0.01016 0.00897 -0.00005 173 2PX -0.02121 -0.08105 0.01479 0.02740 -0.00135 174 2PY -0.03414 -0.02590 -0.00975 0.01947 -0.00107 175 2PZ -0.01567 0.03959 0.01502 -0.05254 0.00166 176 3S -0.04893 -0.01737 0.00893 -0.00261 -0.00016 177 3PX -0.01737 -0.06616 0.01273 0.03426 -0.00172 178 3PY -0.00894 -0.01273 -0.01318 -0.00499 -0.00018 179 3PZ -0.00261 0.03427 0.00499 -0.03465 0.00110 180 4XX -0.00016 -0.00172 0.00018 0.00110 0.00003 181 4YY 0.00063 0.00085 -0.00012 -0.00123 -0.00006 182 4ZZ 0.00063 0.00093 0.00038 -0.00030 0.00008 183 4XY 0.00018 -0.00126 -0.00045 -0.00078 0.00009 184 4XZ -0.00002 -0.00068 -0.00007 0.00161 0.00006 185 4YZ -0.00200 -0.00048 0.00101 -0.00208 0.00003 186 16 H 1S 0.11166 0.00268 0.07962 -0.01166 -0.00846 187 2S 0.03397 -0.00669 0.07349 0.00534 -0.00653 188 3PX -0.00039 0.00421 -0.00149 -0.00137 0.00012 189 3PY -0.00986 -0.00104 -0.00208 0.00115 0.00042 190 3PZ 0.00063 -0.00102 0.00054 0.00325 -0.00023 191 17 H 1S -0.04964 0.00284 0.00809 -0.02029 0.00307 192 2S -0.05393 0.00071 0.00842 -0.03675 0.00468 193 3PX 0.00150 0.00248 -0.00092 -0.00199 0.00016 194 3PY 0.00201 -0.00001 -0.00037 0.00147 -0.00009 195 3PZ -0.00073 -0.00160 0.00056 -0.00070 0.00002 196 18 H 1S 0.03755 0.00284 -0.00376 0.02926 0.00007 197 2S 0.04619 0.00146 -0.01271 0.04478 -0.00079 198 3PX -0.00034 -0.00102 -0.00026 0.00050 0.00001 199 3PY -0.00007 -0.00024 0.00010 -0.00009 0.00003 200 3PZ -0.00021 0.00039 -0.00033 -0.00063 -0.00003 201 19 H 1S 0.00514 0.00735 0.00988 -0.00724 0.00010 202 2S 0.01521 0.01695 0.00192 -0.02030 0.00002 203 3PX -0.00064 -0.00206 0.00031 0.00095 -0.00006 204 3PY -0.00031 -0.00036 0.00045 0.00025 0.00000 205 3PZ -0.00002 0.00114 0.00019 -0.00098 0.00004 206 20 H 1S -0.00782 -0.02264 0.01151 -0.01337 -0.00043 207 2S -0.00276 -0.02980 0.00416 -0.01429 -0.00091 208 3PX -0.00012 0.00016 0.00022 -0.00039 -0.00001 209 3PY -0.00078 0.00025 0.00038 0.00030 -0.00002 210 3PZ -0.00008 0.00091 -0.00043 0.00023 -0.00002 211 21 H 1S 0.01641 -0.00302 0.00417 -0.00848 0.00169 212 2S 0.01849 0.00517 0.00039 -0.01948 0.00267 213 3PX 0.00014 0.00041 -0.00039 0.00065 0.00000 214 3PY -0.00072 0.00041 0.00047 0.00046 -0.00008 215 3PZ 0.00032 -0.00038 0.00022 0.00003 0.00004 216 22 H 1S -0.00932 0.02665 -0.01201 0.00439 0.00920 217 2S -0.00100 0.04491 -0.01683 -0.00815 0.00798 218 3PX 0.00059 -0.00137 -0.00044 0.00009 0.00031 219 3PY 0.00056 -0.00128 0.00001 -0.00020 -0.00009 220 3PZ 0.00136 -0.00165 0.00014 -0.00034 -0.00006 221 23 H 1S -0.04365 -0.00365 0.00401 0.01562 -0.00274 222 2S -0.05247 -0.02061 0.01120 0.03749 -0.00484 223 3PX 0.00132 -0.00098 -0.00008 -0.00142 -0.00011 224 3PY 0.00124 -0.00058 -0.00032 -0.00085 0.00012 225 3PZ -0.00029 -0.00027 -0.00035 -0.00069 0.00010 136 137 138 139 140 136 4YY 0.00139 137 4ZZ -0.00047 0.00133 138 4XY 0.00010 -0.00014 0.00051 139 4XZ -0.00041 -0.00010 -0.00001 0.00094 140 4YZ -0.00010 -0.00009 0.00025 0.00007 0.00074 141 13 C 1S 0.00169 -0.00034 -0.00271 -0.00420 -0.00260 142 2S -0.00377 -0.00039 0.00524 0.00790 0.00497 143 2PX -0.00373 0.00156 0.00508 0.00543 0.00684 144 2PY -0.01042 0.00183 -0.00378 0.00542 -0.00176 145 2PZ -0.00305 -0.01060 0.00571 0.00073 0.00330 146 3S -0.00570 0.00033 0.00506 0.00983 0.00605 147 3PX -0.00216 0.00180 0.00252 0.00220 0.00369 148 3PY -0.00367 0.00020 -0.00151 0.00300 -0.00053 149 3PZ -0.00155 -0.00374 0.00272 0.00005 0.00135 150 4XX -0.00030 -0.00045 -0.00032 -0.00008 0.00002 151 4YY 0.00083 -0.00030 0.00020 -0.00032 0.00004 152 4ZZ -0.00030 0.00070 -0.00022 0.00000 -0.00044 153 4XY 0.00007 -0.00010 0.00021 0.00010 0.00018 154 4XZ -0.00029 -0.00004 0.00025 0.00029 0.00010 155 4YZ 0.00000 -0.00042 0.00024 -0.00002 0.00006 156 14 C 1S -0.00153 0.00046 -0.00094 -0.00004 -0.00062 157 2S 0.00344 -0.00114 0.00172 0.00007 0.00118 158 2PX 0.00083 -0.00179 0.00059 0.00146 0.00062 159 2PY 0.00832 -0.00212 0.00615 -0.00200 0.00389 160 2PZ 0.00083 -0.00036 0.00058 0.00113 0.00036 161 3S 0.00542 -0.00250 0.00259 0.00088 0.00082 162 3PX -0.00016 -0.00051 0.00025 0.00054 0.00037 163 3PY 0.00523 -0.00109 0.00265 -0.00263 0.00125 164 3PZ 0.00036 -0.00002 0.00049 0.00067 -0.00005 165 4XX -0.00014 0.00015 -0.00021 -0.00009 -0.00009 166 4YY 0.00011 -0.00011 0.00028 0.00023 0.00020 167 4ZZ -0.00028 0.00003 -0.00018 0.00001 -0.00013 168 4XY -0.00017 0.00014 0.00011 0.00012 0.00020 169 4XZ 0.00005 -0.00008 0.00003 0.00009 0.00001 170 4YZ -0.00010 -0.00028 0.00013 -0.00003 0.00009 171 15 C 1S -0.00101 -0.00053 0.00007 0.00005 -0.00035 172 2S 0.00053 -0.00014 -0.00021 0.00055 0.00052 173 2PX 0.00108 0.00096 0.00077 -0.00122 0.00097 174 2PY 0.00103 -0.00054 -0.00059 0.00016 0.00061 175 2PZ -0.00187 -0.00030 0.00092 0.00089 0.00227 176 3S 0.00063 0.00063 -0.00018 -0.00002 0.00200 177 3PX 0.00085 0.00093 0.00126 -0.00068 0.00048 178 3PY 0.00012 -0.00038 -0.00045 0.00007 0.00101 179 3PZ -0.00124 -0.00030 0.00078 0.00161 0.00208 180 4XX -0.00006 0.00008 -0.00009 0.00006 -0.00003 181 4YY 0.00041 -0.00018 0.00010 -0.00003 -0.00014 182 4ZZ -0.00018 0.00013 0.00001 -0.00022 0.00008 183 4XY -0.00010 -0.00001 -0.00021 0.00008 -0.00006 184 4XZ -0.00003 -0.00022 -0.00008 0.00048 -0.00003 185 4YZ 0.00014 -0.00008 -0.00006 0.00003 -0.00020 186 16 H 1S 0.01045 -0.00974 0.00203 -0.00182 -0.00126 187 2S 0.01201 -0.00790 0.00176 -0.00320 -0.00162 188 3PX -0.00002 0.00004 -0.00020 -0.00006 -0.00001 189 3PY -0.00016 0.00043 -0.00005 -0.00007 0.00006 190 3PZ -0.00001 0.00011 -0.00001 -0.00004 -0.00020 191 17 H 1S -0.00498 0.00604 0.00055 0.00393 0.00409 192 2S -0.00471 0.00392 0.00154 0.00314 0.00642 193 3PX 0.00012 -0.00036 -0.00010 0.00017 0.00006 194 3PY -0.00008 -0.00006 0.00001 -0.00009 -0.00002 195 3PZ 0.00024 -0.00021 0.00013 -0.00028 0.00008 196 18 H 1S -0.00266 0.00068 0.00015 -0.00007 0.00107 197 2S -0.00387 0.00161 -0.00009 0.00008 0.00041 198 3PX 0.00005 -0.00010 -0.00005 0.00022 -0.00003 199 3PY 0.00014 -0.00007 -0.00001 -0.00001 -0.00006 200 3PZ 0.00004 0.00004 0.00000 -0.00011 -0.00006 201 19 H 1S 0.00102 -0.00018 0.00060 -0.00020 -0.00045 202 2S 0.00189 -0.00116 0.00072 -0.00017 -0.00046 203 3PX 0.00004 0.00004 0.00003 -0.00006 0.00002 204 3PY -0.00002 0.00003 0.00000 0.00000 0.00001 205 3PZ -0.00005 -0.00001 0.00002 0.00002 0.00006 206 20 H 1S -0.00101 0.00167 -0.00081 -0.00021 -0.00035 207 2S -0.00202 0.00297 -0.00111 -0.00119 -0.00004 208 3PX -0.00001 0.00002 -0.00001 0.00002 0.00000 209 3PY 0.00016 -0.00004 0.00008 -0.00008 0.00004 210 3PZ 0.00002 -0.00002 0.00001 0.00002 0.00001 211 21 H 1S -0.00151 -0.00044 -0.00083 -0.00002 -0.00041 212 2S -0.00247 -0.00060 -0.00076 -0.00028 -0.00041 213 3PX 0.00003 -0.00004 0.00001 0.00001 0.00000 214 3PY 0.00015 0.00001 0.00008 -0.00005 0.00005 215 3PZ -0.00001 -0.00001 -0.00002 0.00000 -0.00001 216 22 H 1S -0.00244 -0.00342 -0.00120 0.00087 -0.00136 217 2S -0.00181 -0.00303 -0.00273 -0.00186 -0.00150 218 3PX -0.00021 -0.00009 0.00014 0.00021 0.00008 219 3PY -0.00014 0.00010 -0.00007 0.00006 -0.00004 220 3PZ 0.00003 -0.00013 0.00013 -0.00006 0.00008 221 23 H 1S -0.00254 0.00793 -0.00213 0.00377 -0.00106 222 2S -0.00189 0.00884 -0.00254 0.00104 -0.00301 223 3PX -0.00003 0.00002 0.00010 0.00006 0.00015 224 3PY -0.00012 -0.00011 -0.00006 0.00000 -0.00003 225 3PZ -0.00019 0.00015 0.00003 0.00028 0.00009 141 142 143 144 145 141 13 C 1S 2.05169 142 2S -0.05535 0.31129 143 2PX 0.00007 0.00169 0.39382 144 2PY 0.00002 -0.00234 -0.00115 0.38274 145 2PZ -0.00039 0.00271 -0.00513 -0.00221 0.39553 146 3S -0.18889 0.28415 0.03463 -0.01205 0.02580 147 3PX -0.00509 0.00166 0.17487 -0.00104 -0.00357 148 3PY 0.00339 -0.00061 -0.00694 0.16575 0.00213 149 3PZ -0.00104 -0.00132 0.00071 -0.00087 0.16501 150 4XX -0.01388 -0.00734 -0.00636 0.00772 0.01262 151 4YY -0.01460 -0.00660 0.00121 -0.01640 0.00060 152 4ZZ -0.01377 -0.00731 0.00446 0.00942 -0.01323 153 4XY -0.00009 -0.00009 0.01129 0.00069 -0.00045 154 4XZ -0.00072 0.00079 0.01441 0.00025 0.00385 155 4YZ -0.00004 -0.00003 -0.00062 0.00051 0.01222 156 14 C 1S 0.01055 -0.02070 -0.00390 0.06340 -0.00221 157 2S -0.02070 0.03268 0.00847 -0.13048 0.00462 158 2PX -0.00390 0.00848 0.00563 -0.00220 0.00598 159 2PY -0.06340 0.13048 0.00218 -0.31815 0.00040 160 2PZ -0.00222 0.00463 0.00598 -0.00042 0.00419 161 3S 0.00776 0.01215 0.01040 -0.12980 0.00657 162 3PX -0.00101 0.00624 -0.00397 -0.00172 0.00193 163 3PY -0.01037 0.03542 -0.01707 -0.14283 -0.00780 164 3PZ -0.00150 0.00495 -0.00089 0.00240 -0.00099 165 4XX 0.00237 -0.00544 -0.00019 0.00921 -0.00092 166 4YY -0.00699 0.01209 -0.00023 -0.00890 0.00015 167 4ZZ 0.00223 -0.00529 -0.00084 0.00971 0.00014 168 4XY 0.00026 -0.00025 0.01112 -0.00010 -0.00053 169 4XZ -0.00019 0.00044 -0.00042 0.00006 0.00001 170 4YZ 0.00013 -0.00010 -0.00057 -0.00016 0.01135 171 15 C 1S -0.00192 0.00500 0.00272 -0.00984 0.00294 172 2S 0.00426 -0.00847 -0.01189 0.02582 -0.00826 173 2PX -0.00281 0.01165 0.01615 -0.02965 0.00833 174 2PY 0.00977 -0.01910 -0.00697 0.03548 -0.00556 175 2PZ -0.00490 0.01153 0.01126 -0.01206 0.00928 176 3S 0.00236 -0.01065 0.01106 0.02821 -0.01607 177 3PX -0.00096 0.00534 0.01863 -0.02034 0.00884 178 3PY 0.00353 -0.01018 0.02247 0.00958 0.00857 179 3PZ -0.00567 0.01140 0.03020 -0.01919 0.00564 180 4XX 0.00043 -0.00094 -0.00035 0.00303 -0.00097 181 4YY -0.00153 0.00344 0.00083 -0.00832 0.00083 182 4ZZ 0.00046 -0.00114 -0.00179 0.00212 -0.00036 183 4XY 0.00094 -0.00172 -0.00059 0.00615 -0.00058 184 4XZ -0.00004 0.00007 0.00146 0.00200 0.00113 185 4YZ 0.00062 -0.00118 -0.00061 0.00388 -0.00036 186 16 H 1S 0.01139 -0.02285 -0.02730 -0.03121 -0.01824 187 2S 0.01427 -0.02568 -0.05383 -0.05947 -0.03348 188 3PX 0.00066 -0.00120 -0.00286 -0.00250 -0.00202 189 3PY 0.00003 -0.00005 -0.00080 -0.00096 -0.00066 190 3PZ 0.00065 -0.00110 -0.00232 -0.00140 -0.00167 191 17 H 1S -0.00670 0.01559 0.02576 0.01065 0.02163 192 2S -0.00819 0.02005 0.04878 0.01616 0.04517 193 3PX -0.00031 0.00052 -0.00021 0.00023 0.00077 194 3PY 0.00009 -0.00039 -0.00055 -0.00019 -0.00049 195 3PZ -0.00014 0.00018 0.00104 0.00028 0.00043 196 18 H 1S -0.00066 0.00085 0.00240 -0.00126 0.00119 197 2S 0.00002 -0.00101 -0.00366 -0.00103 -0.00451 198 3PX -0.00014 0.00040 0.00054 0.00049 0.00051 199 3PY 0.00002 0.00002 -0.00015 -0.00009 0.00022 200 3PZ 0.00003 -0.00023 -0.00067 -0.00018 -0.00034 201 19 H 1S -0.00749 0.01504 0.00393 -0.03636 0.00237 202 2S -0.00945 0.01915 0.01754 -0.06139 0.01207 203 3PX -0.00008 0.00023 0.00028 -0.00105 -0.00004 204 3PY 0.00008 -0.00012 0.00005 0.00025 -0.00009 205 3PZ -0.00023 0.00041 0.00011 -0.00083 0.00036 206 20 H 1S 0.00847 -0.02092 0.02108 0.02610 -0.01133 207 2S 0.01243 -0.02624 0.03225 0.05011 -0.02527 208 3PX 0.00006 -0.00031 0.00063 -0.00024 -0.00033 209 3PY -0.00089 0.00173 -0.00135 -0.00602 0.00079 210 3PZ -0.00019 0.00028 -0.00018 -0.00018 -0.00021 211 21 H 1S 0.00766 -0.01958 -0.00492 0.02933 0.02225 212 2S 0.00981 -0.02162 -0.01536 0.05561 0.04056 213 3PX -0.00015 0.00014 -0.00035 -0.00022 0.00020 214 3PY -0.00092 0.00174 0.00043 -0.00586 -0.00154 215 3PZ 0.00017 -0.00046 -0.00002 0.00007 0.00059 216 22 H 1S -0.05306 0.10350 -0.23229 0.07963 0.09935 217 2S -0.01108 0.02920 -0.21986 0.06947 0.09232 218 3PX -0.00480 0.00857 -0.00392 0.00404 0.00428 219 3PY 0.00170 -0.00323 0.00411 0.00541 -0.00168 220 3PZ 0.00217 -0.00344 0.00450 -0.00176 0.00574 221 23 H 1S -0.05345 0.10379 0.02508 0.08917 -0.24927 222 2S -0.01030 0.02853 0.02790 0.08261 -0.24073 223 3PX 0.00055 -0.00050 0.00740 -0.00041 0.00012 224 3PY 0.00180 -0.00344 -0.00035 0.00508 0.00465 225 3PZ -0.00513 0.00905 0.00043 0.00460 -0.00549 146 147 148 149 150 146 3S 0.31680 147 3PX 0.02154 0.08161 148 3PY -0.00865 -0.00274 0.08005 149 3PZ 0.01433 0.00151 0.00150 0.07261 150 4XX -0.00493 -0.00321 0.00267 0.00463 0.00142 151 4YY -0.00582 0.00058 -0.00590 0.00046 -0.00026 152 4ZZ -0.00644 0.00207 0.00377 -0.00493 -0.00032 153 4XY -0.00008 0.00498 -0.00029 -0.00013 -0.00021 154 4XZ 0.00179 0.00612 -0.00032 0.00168 -0.00017 155 4YZ -0.00004 -0.00039 0.00027 0.00520 0.00035 156 14 C 1S 0.00776 -0.00101 0.01037 -0.00150 0.00237 157 2S 0.01215 0.00624 -0.03542 0.00494 -0.00544 158 2PX 0.01041 -0.00396 0.01706 -0.00089 -0.00019 159 2PY 0.12980 0.00171 -0.14283 -0.00241 -0.00921 160 2PZ 0.00658 0.00193 0.00779 -0.00099 -0.00092 161 3S -0.01398 0.00541 -0.02312 0.00733 -0.00725 162 3PX 0.00541 -0.00490 0.00745 -0.00080 0.00002 163 3PY 0.02311 -0.00745 -0.06177 -0.00493 -0.00418 164 3PZ 0.00733 -0.00080 0.00492 -0.00065 -0.00068 165 4XX -0.00725 0.00002 0.00418 -0.00067 0.00020 166 4YY 0.01380 -0.00029 -0.00493 -0.00007 -0.00030 167 4ZZ -0.00395 -0.00042 0.00388 0.00032 0.00045 168 4XY -0.00005 0.00522 -0.00035 -0.00008 -0.00019 169 4XZ 0.00046 -0.00040 0.00095 -0.00010 -0.00003 170 4YZ -0.00034 -0.00023 0.00012 0.00473 0.00038 171 15 C 1S -0.00513 -0.00163 -0.00584 -0.00137 0.00008 172 2S -0.00943 -0.00438 0.02059 -0.00404 -0.00042 173 2PX -0.01721 0.01167 -0.01643 0.00143 -0.00294 174 2PY -0.08201 -0.00084 0.05321 -0.00699 -0.00124 175 2PZ 0.03837 0.01120 -0.01627 0.00781 0.00218 176 3S -0.01647 0.00967 0.01971 -0.00895 -0.00076 177 3PX -0.01865 0.01142 -0.00414 0.00363 -0.00337 178 3PY -0.03122 0.01133 0.01490 0.00014 0.00012 179 3PZ 0.03922 0.01659 -0.01315 0.00513 0.00089 180 4XX -0.00247 0.00001 0.00219 -0.00041 -0.00006 181 4YY 0.00542 -0.00016 -0.00523 0.00036 -0.00014 182 4ZZ -0.00250 -0.00051 0.00109 -0.00002 0.00015 183 4XY -0.00259 -0.00025 0.00265 -0.00049 0.00021 184 4XZ 0.00088 0.00054 0.00263 0.00067 -0.00009 185 4YZ -0.00081 -0.00037 0.00125 0.00005 0.00009 186 16 H 1S -0.06945 -0.02415 -0.00670 -0.01625 -0.00116 187 2S -0.06727 -0.03179 -0.01468 -0.01945 -0.00299 188 3PX -0.00052 -0.00134 -0.00144 -0.00104 0.00018 189 3PY 0.00191 0.00039 -0.00034 0.00032 -0.00011 190 3PZ -0.00183 -0.00110 -0.00050 -0.00064 -0.00016 191 17 H 1S 0.03672 0.02495 0.01273 0.01015 0.00080 192 2S 0.04430 0.03615 0.01534 0.02134 0.00157 193 3PX 0.00133 -0.00048 0.00029 0.00010 0.00017 194 3PY -0.00081 -0.00039 -0.00027 -0.00019 -0.00002 195 3PZ -0.00081 0.00034 -0.00013 0.00026 -0.00006 196 18 H 1S 0.00488 0.00178 -0.00035 0.00071 0.00001 197 2S 0.00035 -0.00180 0.00013 -0.00250 -0.00038 198 3PX 0.00047 0.00012 0.00077 0.00016 -0.00005 199 3PY -0.00001 -0.00022 -0.00001 0.00006 0.00000 200 3PZ -0.00058 -0.00039 -0.00038 -0.00018 0.00002 201 19 H 1S 0.05094 -0.00025 -0.03673 0.00300 -0.00026 202 2S 0.05639 0.00421 -0.04941 0.00595 0.00000 203 3PX -0.00103 0.00023 -0.00029 -0.00008 -0.00011 204 3PY 0.00076 0.00004 -0.00033 -0.00002 0.00000 205 3PZ 0.00124 0.00016 -0.00067 0.00022 0.00005 206 20 H 1S -0.03451 0.01405 0.01200 -0.00230 -0.00095 207 2S -0.04472 0.01891 0.01646 -0.01059 -0.00039 208 3PX -0.00078 0.00039 0.00036 -0.00002 -0.00007 209 3PY 0.00130 -0.00050 -0.00260 0.00030 -0.00013 210 3PZ 0.00088 -0.00019 -0.00012 -0.00019 0.00002 211 21 H 1S -0.02498 -0.00128 0.01762 0.01275 0.00186 212 2S -0.01829 -0.00629 0.02285 0.02001 0.00412 213 3PX 0.00022 -0.00028 0.00017 0.00002 0.00001 214 3PY 0.00157 0.00026 -0.00250 -0.00057 -0.00023 215 3PZ -0.00125 0.00005 0.00063 0.00038 -0.00002 216 22 H 1S 0.08312 -0.10377 0.03792 0.03732 0.00743 217 2S 0.00992 -0.09835 0.03048 0.03214 0.00971 218 3PX 0.00764 -0.00168 0.00190 0.00173 0.00006 219 3PY -0.00283 0.00181 0.00237 -0.00056 0.00003 220 3PZ -0.00258 0.00201 -0.00071 0.00252 0.00010 221 23 H 1S 0.08112 0.01269 0.03680 -0.10325 -0.00961 222 2S 0.00651 0.01427 0.03388 -0.09654 -0.00930 223 3PX 0.00008 0.00329 -0.00033 0.00013 -0.00010 224 3PY -0.00308 -0.00019 0.00225 0.00191 0.00035 225 3PZ 0.00803 0.00024 0.00193 -0.00237 -0.00026 151 152 153 154 155 151 4YY 0.00137 152 4ZZ -0.00019 0.00137 153 4XY 0.00014 0.00013 0.00077 154 4XZ -0.00001 0.00018 0.00043 0.00070 155 4YZ 0.00009 -0.00038 0.00004 0.00013 0.00079 156 14 C 1S -0.00699 0.00223 -0.00027 -0.00019 -0.00013 157 2S 0.01209 -0.00529 0.00025 0.00044 0.00010 158 2PX -0.00023 -0.00084 -0.01112 -0.00043 0.00057 159 2PY 0.00890 -0.00971 -0.00010 -0.00006 -0.00016 160 2PZ 0.00015 0.00014 0.00053 0.00001 -0.01135 161 3S 0.01380 -0.00395 0.00005 0.00046 0.00034 162 3PX -0.00029 -0.00042 -0.00522 -0.00040 0.00023 163 3PY 0.00493 -0.00388 -0.00035 -0.00095 0.00013 164 3PZ -0.00007 0.00032 0.00008 -0.00010 -0.00473 165 4XX -0.00030 0.00045 0.00019 -0.00003 -0.00038 166 4YY -0.00011 -0.00043 -0.00004 0.00001 -0.00002 167 4ZZ -0.00043 0.00030 -0.00016 -0.00002 0.00039 168 4XY 0.00004 0.00016 0.00060 0.00042 -0.00007 169 4XZ 0.00001 -0.00002 -0.00042 -0.00003 -0.00010 170 4YZ 0.00002 -0.00039 -0.00007 0.00010 0.00069 171 15 C 1S -0.00052 -0.00048 0.00127 0.00028 0.00090 172 2S 0.00080 0.00092 -0.00280 -0.00076 -0.00176 173 2PX 0.00039 0.00135 0.00463 0.00107 0.00464 174 2PY 0.00189 0.00103 -0.00392 -0.00059 -0.00239 175 2PZ -0.00234 -0.00156 0.00426 0.00069 0.00262 176 3S 0.00052 0.00092 -0.00142 -0.00062 -0.00250 177 3PX 0.00180 0.00139 0.00229 0.00108 0.00194 178 3PY 0.00057 -0.00016 -0.00036 0.00063 -0.00080 179 3PZ -0.00032 -0.00168 0.00226 0.00097 0.00061 180 4XX 0.00010 0.00013 0.00017 -0.00002 -0.00025 181 4YY 0.00011 -0.00028 0.00017 0.00005 0.00010 182 4ZZ -0.00011 0.00003 -0.00014 -0.00008 0.00028 183 4XY -0.00028 0.00018 0.00011 -0.00003 0.00013 184 4XZ 0.00023 0.00001 -0.00012 0.00009 0.00003 185 4YZ -0.00020 0.00013 0.00020 -0.00001 0.00009 186 16 H 1S 0.00674 -0.00197 0.00395 -0.00095 0.00276 187 2S 0.00761 -0.00187 0.00186 -0.00270 0.00144 188 3PX -0.00001 -0.00013 -0.00016 -0.00016 -0.00014 189 3PY -0.00010 0.00007 -0.00022 -0.00012 -0.00016 190 3PZ 0.00008 0.00019 -0.00007 -0.00001 -0.00003 191 17 H 1S 0.00005 -0.00213 0.00060 -0.00075 0.00058 192 2S -0.00017 -0.00331 0.00136 -0.00002 0.00136 193 3PX -0.00001 -0.00018 -0.00003 -0.00002 -0.00003 194 3PY -0.00004 0.00011 -0.00004 0.00005 -0.00001 195 3PZ 0.00001 0.00000 0.00007 0.00003 0.00004 196 18 H 1S -0.00007 0.00082 -0.00098 0.00033 -0.00063 197 2S -0.00044 0.00176 -0.00209 0.00053 -0.00156 198 3PX 0.00005 0.00000 0.00002 0.00003 0.00000 199 3PY 0.00004 -0.00003 0.00000 -0.00003 -0.00001 200 3PZ -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 201 19 H 1S -0.00004 -0.00086 0.00172 0.00026 0.00102 202 2S 0.00042 -0.00222 0.00254 0.00086 0.00134 203 3PX 0.00005 0.00004 0.00008 0.00002 0.00006 204 3PY -0.00001 0.00004 0.00001 0.00000 0.00001 205 3PZ -0.00003 -0.00006 0.00006 0.00001 0.00005 206 20 H 1S 0.00253 0.00164 0.00733 0.00106 -0.00333 207 2S -0.00041 0.00328 0.00716 0.00122 -0.00366 208 3PX 0.00023 -0.00003 0.00013 0.00003 -0.00014 209 3PY 0.00026 -0.00022 0.00008 -0.00004 -0.00003 210 3PZ -0.00010 0.00000 -0.00013 -0.00002 -0.00017 211 21 H 1S 0.00188 -0.00073 -0.00101 0.00020 0.00792 212 2S -0.00133 -0.00070 -0.00148 -0.00009 0.00815 213 3PX -0.00001 -0.00003 -0.00022 -0.00003 0.00001 214 3PY 0.00026 -0.00013 0.00000 0.00000 0.00009 215 3PZ 0.00024 -0.00006 -0.00001 0.00001 0.00018 216 22 H 1S -0.00647 -0.00691 -0.00741 -0.00746 0.00342 217 2S -0.00526 -0.00630 -0.00755 -0.00757 0.00328 218 3PX -0.00032 -0.00023 -0.00012 -0.00007 0.00016 219 3PY -0.00015 0.00032 0.00009 0.00014 -0.00002 220 3PZ 0.00018 -0.00009 0.00014 0.00021 0.00019 221 23 H 1S -0.00617 0.00952 0.00096 -0.00094 -0.00828 222 2S -0.00440 0.01202 0.00122 -0.00045 -0.00840 223 3PX 0.00005 0.00005 0.00023 0.00025 -0.00001 224 3PY -0.00014 0.00001 0.00001 0.00002 0.00010 225 3PZ -0.00037 0.00010 0.00003 -0.00002 -0.00018 156 157 158 159 160 156 14 C 1S 2.05169 157 2S -0.05535 0.31128 158 2PX 0.00007 0.00169 0.39382 159 2PY -0.00002 0.00234 0.00115 0.38274 160 2PZ -0.00039 0.00271 -0.00513 0.00220 0.39553 161 3S -0.18889 0.28415 0.03463 0.01205 0.02580 162 3PX -0.00509 0.00166 0.17487 0.00104 -0.00357 163 3PY -0.00339 0.00061 0.00694 0.16574 -0.00213 164 3PZ -0.00104 -0.00132 0.00071 0.00087 0.16501 165 4XX -0.01388 -0.00734 -0.00636 -0.00772 0.01261 166 4YY -0.01460 -0.00660 0.00121 0.01640 0.00060 167 4ZZ -0.01377 -0.00731 0.00446 -0.00942 -0.01323 168 4XY 0.00009 0.00009 -0.01129 0.00069 0.00045 169 4XZ -0.00072 0.00079 0.01441 -0.00025 0.00385 170 4YZ 0.00004 0.00003 0.00062 0.00051 -0.01222 171 15 C 1S 0.01253 -0.02467 -0.05315 0.02381 -0.03928 172 2S -0.02326 0.03955 0.11295 -0.04933 0.07885 173 2PX 0.04265 -0.08737 -0.14761 0.09899 -0.13869 174 2PY -0.02939 0.05472 0.10281 -0.03200 0.07004 175 2PZ 0.03876 -0.07971 -0.15135 0.05942 -0.09326 176 3S 0.00045 0.01571 0.08705 -0.03480 0.08937 177 3PX 0.00182 -0.01369 -0.05755 0.04581 -0.04070 178 3PY -0.00552 0.01667 0.01615 -0.00903 0.02190 179 3PZ 0.00323 -0.01399 -0.05619 0.02774 -0.02514 180 4XX -0.00296 0.00476 -0.00689 -0.00492 0.00734 181 4YY 0.00169 -0.00377 -0.00373 0.01042 -0.00305 182 4ZZ -0.00034 -0.00039 0.00155 -0.00183 -0.01060 183 4XY 0.00271 -0.00525 -0.00508 -0.00378 -0.00572 184 4XZ -0.00420 0.00790 0.00543 -0.00542 0.00072 185 4YZ 0.00260 -0.00497 -0.00684 -0.00175 -0.00330 186 16 H 1S -0.00749 0.01504 0.00394 0.03636 0.00237 187 2S -0.00945 0.01915 0.01755 0.06138 0.01208 188 3PX -0.00008 0.00023 0.00028 0.00105 -0.00004 189 3PY -0.00008 0.00012 -0.00005 0.00025 0.00009 190 3PZ -0.00023 0.00041 0.00011 0.00083 0.00036 191 17 H 1S -0.00066 0.00085 0.00240 0.00126 0.00119 192 2S 0.00002 -0.00101 -0.00366 0.00103 -0.00451 193 3PX -0.00014 0.00040 0.00054 -0.00049 0.00051 194 3PY -0.00002 -0.00002 0.00015 -0.00009 -0.00022 195 3PZ 0.00003 -0.00023 -0.00067 0.00018 -0.00034 196 18 H 1S -0.00670 0.01559 0.02576 -0.01066 0.02163 197 2S -0.00819 0.02005 0.04878 -0.01616 0.04517 198 3PX -0.00031 0.00052 -0.00021 -0.00023 0.00077 199 3PY -0.00009 0.00039 0.00055 -0.00019 0.00049 200 3PZ -0.00014 0.00018 0.00104 -0.00028 0.00043 201 19 H 1S 0.01139 -0.02285 -0.02730 0.03122 -0.01823 202 2S 0.01427 -0.02568 -0.05382 0.05947 -0.03347 203 3PX 0.00066 -0.00120 -0.00286 0.00250 -0.00202 204 3PY -0.00003 0.00005 0.00080 -0.00096 0.00066 205 3PZ 0.00065 -0.00110 -0.00232 0.00140 -0.00167 206 20 H 1S -0.05306 0.10350 -0.23229 -0.07962 0.09935 207 2S -0.01108 0.02920 -0.21986 -0.06946 0.09231 208 3PX -0.00480 0.00857 -0.00392 -0.00404 0.00428 209 3PY -0.00170 0.00323 -0.00411 0.00541 0.00168 210 3PZ 0.00217 -0.00344 0.00450 0.00176 0.00574 211 21 H 1S -0.05345 0.10379 0.02506 -0.08916 -0.24927 212 2S -0.01030 0.02853 0.02789 -0.08260 -0.24073 213 3PX 0.00055 -0.00050 0.00740 0.00041 0.00012 214 3PY -0.00180 0.00344 0.00035 0.00508 -0.00465 215 3PZ -0.00513 0.00905 0.00043 -0.00460 -0.00549 216 22 H 1S 0.00847 -0.02092 0.02107 -0.02610 -0.01133 217 2S 0.01243 -0.02624 0.03225 -0.05011 -0.02528 218 3PX 0.00006 -0.00031 0.00063 0.00024 -0.00033 219 3PY 0.00089 -0.00173 0.00135 -0.00602 -0.00079 220 3PZ -0.00019 0.00028 -0.00018 0.00018 -0.00021 221 23 H 1S 0.00766 -0.01958 -0.00492 -0.02933 0.02225 222 2S 0.00981 -0.02162 -0.01536 -0.05561 0.04056 223 3PX -0.00015 0.00014 -0.00035 0.00022 0.00020 224 3PY 0.00092 -0.00174 -0.00043 -0.00586 0.00154 225 3PZ 0.00017 -0.00046 -0.00002 -0.00007 0.00059 161 162 163 164 165 161 3S 0.31680 162 3PX 0.02154 0.08161 163 3PY 0.00865 0.00274 0.08005 164 3PZ 0.01432 0.00151 -0.00150 0.07261 165 4XX -0.00493 -0.00321 -0.00267 0.00463 0.00142 166 4YY -0.00582 0.00058 0.00590 0.00046 -0.00026 167 4ZZ -0.00644 0.00207 -0.00377 -0.00493 -0.00032 168 4XY 0.00008 -0.00498 -0.00029 0.00013 0.00021 169 4XZ 0.00179 0.00611 0.00032 0.00168 -0.00017 170 4YZ 0.00004 0.00039 0.00027 -0.00520 -0.00035 171 15 C 1S 0.01240 -0.00760 0.00539 -0.00413 -0.00197 172 2S 0.01288 0.03078 -0.00812 0.02083 0.00303 173 2PX -0.08472 -0.07660 0.05267 -0.07273 0.00687 174 2PY 0.11011 0.04894 0.00629 0.03197 0.00418 175 2PZ -0.09968 -0.06843 0.02466 -0.03258 -0.00642 176 3S -0.01844 0.01472 0.00007 0.01710 0.00619 177 3PX 0.00197 -0.03032 0.02648 -0.02499 0.00514 178 3PY 0.02548 0.00533 0.00133 0.00417 0.00274 179 3PZ -0.01997 -0.02244 0.00505 -0.00368 -0.00510 180 4XX 0.00721 -0.00236 -0.00255 0.00354 0.00054 181 4YY -0.00570 -0.00216 0.00367 -0.00155 -0.00030 182 4ZZ 0.00033 0.00180 -0.00020 -0.00374 -0.00045 183 4XY -0.00506 -0.00252 -0.00151 -0.00272 0.00032 184 4XZ 0.00983 0.00220 -0.00300 0.00005 -0.00008 185 4YZ -0.00605 -0.00369 -0.00053 -0.00135 -0.00002 186 16 H 1S 0.05094 -0.00024 0.03673 0.00300 -0.00026 187 2S 0.05639 0.00421 0.04940 0.00595 0.00000 188 3PX -0.00103 0.00023 0.00029 -0.00008 -0.00011 189 3PY -0.00076 -0.00004 -0.00033 0.00002 0.00000 190 3PZ 0.00123 0.00016 0.00067 0.00022 0.00005 191 17 H 1S 0.00488 0.00178 0.00035 0.00071 0.00001 192 2S 0.00035 -0.00180 -0.00013 -0.00250 -0.00038 193 3PX 0.00047 0.00012 -0.00077 0.00016 -0.00005 194 3PY 0.00001 0.00022 -0.00001 -0.00006 0.00000 195 3PZ -0.00058 -0.00039 0.00038 -0.00018 0.00002 196 18 H 1S 0.03672 0.02495 -0.01273 0.01015 0.00080 197 2S 0.04430 0.03615 -0.01535 0.02134 0.00156 198 3PX 0.00133 -0.00048 -0.00029 0.00010 0.00017 199 3PY 0.00081 0.00039 -0.00027 0.00019 0.00002 200 3PZ -0.00081 0.00034 0.00013 0.00026 -0.00006 201 19 H 1S -0.06945 -0.02415 0.00671 -0.01625 -0.00116 202 2S -0.06727 -0.03179 0.01468 -0.01944 -0.00299 203 3PX -0.00052 -0.00134 0.00144 -0.00104 0.00018 204 3PY -0.00191 -0.00039 -0.00034 -0.00031 0.00011 205 3PZ -0.00183 -0.00110 0.00050 -0.00064 -0.00016 206 20 H 1S 0.08312 -0.10377 -0.03791 0.03732 0.00743 207 2S 0.00992 -0.09835 -0.03047 0.03214 0.00971 208 3PX 0.00764 -0.00168 -0.00190 0.00173 0.00006 209 3PY 0.00283 -0.00181 0.00237 0.00056 -0.00003 210 3PZ -0.00258 0.00201 0.00071 0.00252 0.00010 211 21 H 1S 0.08112 0.01269 -0.03679 -0.10325 -0.00961 212 2S 0.00652 0.01427 -0.03387 -0.09654 -0.00930 213 3PX 0.00008 0.00329 0.00033 0.00013 -0.00010 214 3PY 0.00308 0.00019 0.00225 -0.00191 -0.00035 215 3PZ 0.00803 0.00024 -0.00193 -0.00237 -0.00026 216 22 H 1S -0.03451 0.01405 -0.01200 -0.00230 -0.00095 217 2S -0.04471 0.01891 -0.01646 -0.01059 -0.00039 218 3PX -0.00078 0.00039 -0.00036 -0.00002 -0.00007 219 3PY -0.00130 0.00050 -0.00260 -0.00030 0.00013 220 3PZ 0.00088 -0.00019 0.00012 -0.00019 0.00002 221 23 H 1S -0.02498 -0.00128 -0.01762 0.01275 0.00186 222 2S -0.01829 -0.00629 -0.02285 0.02001 0.00412 223 3PX 0.00022 -0.00028 -0.00017 0.00002 0.00001 224 3PY -0.00157 -0.00026 -0.00250 0.00057 0.00023 225 3PZ -0.00125 0.00005 -0.00063 0.00038 -0.00002 166 167 168 169 170 166 4YY 0.00137 167 4ZZ -0.00019 0.00137 168 4XY -0.00014 -0.00013 0.00077 169 4XZ -0.00001 0.00018 -0.00043 0.00070 170 4YZ -0.00009 0.00038 0.00004 -0.00013 0.00079 171 15 C 1S 0.00077 -0.00037 0.00341 -0.00466 0.00259 172 2S -0.00232 0.00026 -0.00625 0.00911 -0.00460 173 2PX 0.00233 -0.00325 0.00531 -0.00735 0.00611 174 2PY -0.01015 0.00099 0.00276 0.00633 0.00212 175 2PZ 0.00204 0.01096 0.00617 -0.00190 0.00259 176 3S -0.00222 -0.00212 -0.00451 0.00758 -0.00449 177 3PX -0.00008 -0.00420 0.00270 -0.00321 0.00270 178 3PY -0.00366 -0.00088 0.00217 0.00125 0.00127 179 3PZ 0.00165 0.00500 0.00299 -0.00045 0.00025 180 4XX -0.00039 -0.00053 0.00034 -0.00039 -0.00012 181 4YY 0.00083 -0.00030 -0.00007 -0.00029 0.00000 182 4ZZ -0.00030 0.00070 0.00010 -0.00004 0.00042 183 4XY -0.00020 0.00022 0.00021 -0.00025 0.00024 184 4XZ -0.00032 0.00000 -0.00010 0.00029 0.00002 185 4YZ -0.00004 0.00044 0.00018 -0.00010 0.00006 186 16 H 1S -0.00004 -0.00086 -0.00172 0.00026 -0.00102 187 2S 0.00042 -0.00222 -0.00254 0.00085 -0.00134 188 3PX 0.00005 0.00004 -0.00008 0.00002 -0.00006 189 3PY 0.00001 -0.00004 0.00001 0.00000 0.00001 190 3PZ -0.00003 -0.00006 -0.00006 0.00001 -0.00005 191 17 H 1S -0.00007 0.00082 0.00098 0.00033 0.00063 192 2S -0.00044 0.00176 0.00209 0.00053 0.00156 193 3PX 0.00005 0.00000 -0.00002 0.00003 0.00000 194 3PY -0.00004 0.00003 0.00000 0.00003 -0.00001 195 3PZ -0.00002 -0.00002 0.00004 -0.00003 0.00003 196 18 H 1S 0.00005 -0.00213 -0.00060 -0.00075 -0.00058 197 2S -0.00016 -0.00331 -0.00136 -0.00002 -0.00136 198 3PX -0.00001 -0.00018 0.00003 -0.00002 0.00003 199 3PY 0.00004 -0.00011 -0.00004 -0.00005 -0.00001 200 3PZ 0.00001 0.00000 -0.00007 0.00003 -0.00004 201 19 H 1S 0.00674 -0.00197 -0.00395 -0.00095 -0.00276 202 2S 0.00761 -0.00187 -0.00186 -0.00270 -0.00144 203 3PX -0.00001 -0.00013 0.00016 -0.00016 0.00014 204 3PY 0.00010 -0.00007 -0.00022 0.00012 -0.00016 205 3PZ 0.00008 0.00019 0.00007 -0.00001 0.00003 206 20 H 1S -0.00647 -0.00691 0.00741 -0.00746 -0.00342 207 2S -0.00526 -0.00630 0.00755 -0.00757 -0.00328 208 3PX -0.00032 -0.00023 0.00012 -0.00007 -0.00016 209 3PY 0.00015 -0.00032 0.00009 -0.00014 -0.00002 210 3PZ 0.00018 -0.00009 -0.00014 0.00021 -0.00019 211 21 H 1S -0.00617 0.00952 -0.00096 -0.00094 0.00828 212 2S -0.00440 0.01203 -0.00122 -0.00045 0.00840 213 3PX 0.00005 0.00005 -0.00023 0.00025 0.00001 214 3PY 0.00014 -0.00001 0.00001 -0.00002 0.00010 215 3PZ -0.00037 0.00010 -0.00003 -0.00002 0.00018 216 22 H 1S 0.00253 0.00164 -0.00733 0.00106 0.00333 217 2S -0.00041 0.00328 -0.00716 0.00122 0.00366 218 3PX 0.00023 -0.00003 -0.00013 0.00003 0.00014 219 3PY -0.00026 0.00022 0.00008 0.00004 -0.00003 220 3PZ -0.00010 0.00000 0.00013 -0.00002 0.00017 221 23 H 1S 0.00188 -0.00073 0.00101 0.00020 -0.00792 222 2S -0.00133 -0.00070 0.00148 -0.00009 -0.00815 223 3PX -0.00001 -0.00003 0.00022 -0.00003 -0.00001 224 3PY -0.00026 0.00013 0.00000 0.00000 0.00009 225 3PZ 0.00024 -0.00006 0.00001 0.00001 -0.00018 171 172 173 174 175 171 15 C 1S 2.05577 172 2S -0.05987 0.32348 173 2PX -0.00036 -0.00629 0.36010 174 2PY 0.00075 0.00337 -0.01317 0.40379 175 2PZ -0.00455 0.01136 0.03414 0.02199 0.38747 176 3S -0.20859 0.29788 0.05095 0.01382 -0.01394 177 3PX -0.00363 0.00069 0.18562 0.02364 -0.03768 178 3PY -0.01616 0.00281 0.02934 0.13233 -0.00121 179 3PZ 0.00803 -0.01431 -0.04608 -0.00805 0.17422 180 4XX -0.01203 -0.01155 -0.00087 0.00650 -0.00933 181 4YY -0.01393 -0.00546 0.00345 -0.01605 -0.00278 182 4ZZ -0.01319 -0.00813 -0.00171 0.00870 0.00881 183 4XY 0.00077 -0.00200 0.00956 0.00262 0.00291 184 4XZ -0.00266 0.00584 -0.00235 0.00556 -0.00269 185 4YZ -0.00095 0.00236 0.00324 -0.00033 0.01228 186 16 H 1S -0.00229 0.00772 0.00511 0.00918 -0.00788 187 2S -0.00255 0.01247 0.01591 0.02560 -0.02774 188 3PX 0.00008 -0.00037 -0.00224 -0.00094 0.00123 189 3PY -0.00016 -0.00002 0.00050 0.00001 -0.00043 190 3PZ -0.00010 0.00035 0.00111 0.00068 -0.00111 191 17 H 1S -0.00717 0.01758 0.00221 0.01471 0.03396 192 2S -0.01216 0.02539 0.00640 0.03075 0.06906 193 3PX -0.00007 0.00008 -0.00102 -0.00006 0.00035 194 3PY -0.00033 0.00070 0.00037 0.00076 0.00096 195 3PZ -0.00005 -0.00025 0.00070 0.00010 -0.00016 196 18 H 1S 0.01280 -0.02898 -0.01413 -0.00418 -0.04248 197 2S 0.01939 -0.03613 -0.03398 0.00009 -0.09028 198 3PX -0.00002 0.00020 0.00334 0.00085 -0.00388 199 3PY 0.00087 -0.00163 -0.00039 -0.00121 -0.00304 200 3PZ 0.00091 -0.00145 -0.00319 -0.00160 -0.00304 201 19 H 1S -0.06161 0.11681 0.03684 -0.26117 -0.02376 202 2S -0.01919 0.03798 0.02619 -0.24711 -0.00479 203 3PX 0.00115 -0.00175 0.00736 0.00260 -0.00016 204 3PY -0.00591 0.01010 0.00246 -0.00766 -0.00105 205 3PZ -0.00075 0.00124 0.00018 -0.00112 0.00693 206 20 H 1S 0.00773 -0.02350 0.02628 -0.00432 0.00956 207 2S 0.01228 -0.03056 0.06940 -0.00586 0.00627 208 3PX -0.00070 0.00121 -0.00445 0.00123 -0.00174 209 3PY 0.00022 -0.00095 0.00200 -0.00077 0.00053 210 3PZ -0.00066 0.00137 -0.00341 0.00061 -0.00164 211 21 H 1S 0.00819 -0.01851 0.01147 -0.00235 0.03470 212 2S 0.01334 -0.02454 0.00347 -0.01066 0.08474 213 3PX -0.00090 0.00170 -0.00253 0.00136 -0.00352 214 3PY 0.00028 -0.00087 0.00140 -0.00066 0.00148 215 3PZ -0.00042 0.00073 -0.00176 0.00112 -0.00229 216 22 H 1S -0.00194 0.00889 -0.02424 0.00501 -0.00175 217 2S -0.00295 0.00895 -0.03212 0.01389 -0.00281 218 3PX 0.00005 0.00020 0.00023 0.00024 -0.00014 219 3PY -0.00042 0.00070 -0.00077 0.00087 -0.00073 220 3PZ 0.00018 -0.00029 0.00108 -0.00008 0.00009 221 23 H 1S -0.00394 0.01069 -0.00803 0.01058 -0.01480 222 2S -0.00582 0.01238 -0.00540 0.02141 -0.02956 223 3PX 0.00023 -0.00037 0.00046 -0.00031 0.00035 224 3PY -0.00036 0.00060 -0.00094 0.00074 -0.00066 225 3PZ 0.00001 0.00016 -0.00048 0.00001 -0.00006 176 177 178 179 180 176 3S 0.32585 177 3PX 0.03478 0.11311 178 3PY 0.02469 0.02614 0.05704 179 3PZ -0.03564 -0.04879 -0.01150 0.09841 180 4XX -0.00902 0.00198 0.00224 -0.00343 0.00136 181 4YY -0.00325 0.00049 -0.00452 -0.00073 -0.00016 182 4ZZ -0.00863 -0.00198 0.00172 0.00379 0.00014 183 4XY -0.00048 0.00423 0.00191 -0.00058 0.00009 184 4XZ 0.00454 0.00031 0.00190 -0.00084 0.00007 185 4YZ 0.00173 -0.00042 -0.00001 0.00439 -0.00040 186 16 H 1S 0.00514 0.00735 -0.00988 -0.00724 0.00010 187 2S 0.01521 0.01695 -0.00192 -0.02030 0.00002 188 3PX -0.00064 -0.00206 -0.00031 0.00095 -0.00006 189 3PY 0.00031 0.00036 0.00045 -0.00025 0.00000 190 3PZ -0.00002 0.00114 -0.00019 -0.00098 0.00004 191 17 H 1S 0.03755 0.00284 0.00376 0.02926 0.00007 192 2S 0.04619 0.00146 0.01271 0.04478 -0.00079 193 3PX -0.00034 -0.00102 0.00026 0.00050 0.00001 194 3PY 0.00007 0.00024 0.00010 0.00009 -0.00003 195 3PZ -0.00021 0.00039 0.00033 -0.00063 -0.00003 196 18 H 1S -0.04964 0.00284 -0.00809 -0.02029 0.00307 197 2S -0.05393 0.00071 -0.00842 -0.03675 0.00468 198 3PX 0.00150 0.00248 0.00092 -0.00199 0.00016 199 3PY -0.00201 0.00001 -0.00037 -0.00147 0.00009 200 3PZ -0.00073 -0.00160 -0.00056 -0.00070 0.00002 201 19 H 1S 0.11166 0.00268 -0.07962 -0.01167 -0.00846 202 2S 0.03397 -0.00669 -0.07349 0.00533 -0.00653 203 3PX -0.00039 0.00421 0.00149 -0.00137 0.00012 204 3PY 0.00986 0.00104 -0.00208 -0.00115 -0.00042 205 3PZ 0.00064 -0.00102 -0.00054 0.00325 -0.00023 206 20 H 1S -0.00932 0.02665 0.01201 0.00440 0.00920 207 2S -0.00100 0.04492 0.01683 -0.00815 0.00798 208 3PX 0.00059 -0.00137 0.00044 0.00009 0.00031 209 3PY -0.00056 0.00128 0.00001 0.00020 0.00009 210 3PZ 0.00136 -0.00165 -0.00014 -0.00034 -0.00006 211 21 H 1S -0.04365 -0.00365 -0.00401 0.01562 -0.00274 212 2S -0.05247 -0.02061 -0.01120 0.03748 -0.00484 213 3PX 0.00132 -0.00098 0.00008 -0.00142 -0.00011 214 3PY -0.00124 0.00058 -0.00032 0.00085 -0.00012 215 3PZ -0.00029 -0.00027 0.00035 -0.00069 0.00010 216 22 H 1S -0.00782 -0.02264 -0.01150 -0.01337 -0.00043 217 2S -0.00275 -0.02980 -0.00416 -0.01429 -0.00091 218 3PX -0.00012 0.00016 -0.00022 -0.00039 -0.00001 219 3PY 0.00078 -0.00025 0.00038 -0.00030 0.00002 220 3PZ -0.00008 0.00091 0.00043 0.00023 -0.00002 221 23 H 1S 0.01641 -0.00302 -0.00417 -0.00848 0.00169 222 2S 0.01849 0.00517 -0.00039 -0.01948 0.00267 223 3PX 0.00014 0.00041 0.00039 0.00065 0.00000 224 3PY 0.00072 -0.00041 0.00047 -0.00046 0.00008 225 3PZ 0.00032 -0.00038 -0.00022 0.00003 0.00004 181 182 183 184 185 181 4YY 0.00139 182 4ZZ -0.00047 0.00133 183 4XY -0.00010 0.00014 0.00051 184 4XZ -0.00041 -0.00010 0.00001 0.00094 185 4YZ 0.00010 0.00009 0.00025 -0.00007 0.00074 186 16 H 1S 0.00102 -0.00018 -0.00060 -0.00020 0.00045 187 2S 0.00189 -0.00116 -0.00072 -0.00017 0.00046 188 3PX 0.00004 0.00004 -0.00003 -0.00006 -0.00002 189 3PY 0.00002 -0.00003 0.00000 0.00000 0.00001 190 3PZ -0.00005 -0.00001 -0.00002 0.00002 -0.00006 191 17 H 1S -0.00266 0.00068 -0.00015 -0.00007 -0.00107 192 2S -0.00387 0.00161 0.00009 0.00008 -0.00041 193 3PX 0.00005 -0.00010 0.00005 0.00022 0.00003 194 3PY -0.00014 0.00007 -0.00001 0.00001 -0.00006 195 3PZ 0.00004 0.00004 0.00000 -0.00011 0.00006 196 18 H 1S -0.00498 0.00604 -0.00055 0.00393 -0.00409 197 2S -0.00470 0.00392 -0.00154 0.00313 -0.00642 198 3PX 0.00012 -0.00036 0.00010 0.00017 -0.00006 199 3PY 0.00008 0.00006 0.00001 0.00009 -0.00002 200 3PZ 0.00024 -0.00021 -0.00013 -0.00028 -0.00008 201 19 H 1S 0.01045 -0.00974 -0.00203 -0.00182 0.00127 202 2S 0.01201 -0.00790 -0.00176 -0.00320 0.00162 203 3PX -0.00002 0.00004 0.00020 -0.00006 0.00001 204 3PY 0.00016 -0.00043 -0.00005 0.00007 0.00006 205 3PZ -0.00001 0.00011 0.00001 -0.00004 0.00020 206 20 H 1S -0.00244 -0.00342 0.00120 0.00087 0.00136 207 2S -0.00182 -0.00303 0.00273 -0.00186 0.00150 208 3PX -0.00021 -0.00009 -0.00014 0.00021 -0.00008 209 3PY 0.00014 -0.00010 -0.00007 -0.00006 -0.00004 210 3PZ 0.00003 -0.00013 -0.00013 -0.00006 -0.00008 211 21 H 1S -0.00254 0.00793 0.00213 0.00377 0.00106 212 2S -0.00189 0.00884 0.00254 0.00104 0.00301 213 3PX -0.00003 0.00002 -0.00010 0.00006 -0.00015 214 3PY 0.00012 0.00011 -0.00006 0.00000 -0.00003 215 3PZ -0.00019 0.00015 -0.00003 0.00028 -0.00009 216 22 H 1S -0.00101 0.00167 0.00081 -0.00021 0.00035 217 2S -0.00202 0.00297 0.00111 -0.00119 0.00004 218 3PX -0.00001 0.00002 0.00001 0.00002 0.00000 219 3PY -0.00016 0.00004 0.00008 0.00008 0.00004 220 3PZ 0.00002 -0.00002 -0.00001 0.00002 -0.00001 221 23 H 1S -0.00151 -0.00044 0.00083 -0.00002 0.00041 222 2S -0.00247 -0.00060 0.00076 -0.00028 0.00041 223 3PX 0.00003 -0.00004 -0.00001 0.00001 0.00000 224 3PY -0.00015 -0.00001 0.00008 0.00005 0.00005 225 3PZ -0.00001 -0.00001 0.00002 0.00000 0.00001 186 187 188 189 190 186 16 H 1S 0.22082 187 2S 0.18399 0.17465 188 3PX -0.00168 -0.00146 0.00019 189 3PY -0.00896 -0.00603 0.00005 0.00050 190 3PZ 0.00090 0.00094 -0.00003 -0.00004 0.00014 191 17 H 1S -0.02280 -0.02908 -0.00001 0.00059 -0.00068 192 2S -0.02754 -0.03431 -0.00017 0.00086 -0.00149 193 3PX 0.00024 0.00011 0.00007 -0.00002 -0.00008 194 3PY -0.00029 -0.00064 0.00001 -0.00003 0.00006 195 3PZ 0.00079 0.00131 -0.00006 0.00003 -0.00005 196 18 H 1S -0.00977 -0.02062 0.00004 -0.00012 0.00066 197 2S -0.01885 -0.02809 0.00010 -0.00004 0.00131 198 3PX 0.00008 0.00053 -0.00004 0.00001 0.00001 199 3PY 0.00050 0.00081 -0.00001 0.00002 -0.00003 200 3PZ 0.00009 0.00039 0.00002 0.00000 -0.00001 201 19 H 1S 0.00160 -0.00138 0.00028 0.00012 -0.00026 202 2S -0.00138 -0.00351 0.00066 0.00022 -0.00070 203 3PX 0.00028 0.00066 -0.00006 0.00001 0.00004 204 3PY -0.00012 -0.00022 -0.00001 0.00001 0.00001 205 3PZ -0.00026 -0.00070 0.00004 -0.00001 -0.00002 206 20 H 1S -0.00597 -0.01420 -0.00068 0.00012 0.00007 207 2S -0.01331 -0.02023 -0.00081 0.00023 0.00005 208 3PX -0.00015 -0.00042 0.00000 0.00000 0.00000 209 3PY 0.00068 0.00109 0.00002 0.00001 0.00002 210 3PZ 0.00011 0.00041 0.00002 0.00000 0.00000 211 21 H 1S -0.00676 -0.01846 -0.00003 -0.00011 -0.00049 212 2S -0.01317 -0.02728 0.00021 -0.00010 -0.00086 213 3PX 0.00016 0.00047 0.00001 0.00000 0.00000 214 3PY 0.00061 0.00092 0.00003 0.00001 0.00002 215 3PZ -0.00008 -0.00036 -0.00001 0.00000 -0.00001 216 22 H 1S -0.00907 -0.00562 0.00091 0.00010 -0.00011 217 2S -0.00716 -0.00530 0.00183 0.00000 -0.00029 218 3PX -0.00081 -0.00098 -0.00008 -0.00001 -0.00003 219 3PY -0.00062 -0.00109 -0.00006 0.00000 -0.00001 220 3PZ 0.00008 -0.00016 -0.00007 -0.00001 -0.00002 221 23 H 1S -0.01369 -0.01019 -0.00018 0.00051 0.00067 222 2S -0.01287 -0.00583 -0.00051 0.00083 0.00153 223 3PX -0.00024 -0.00073 -0.00005 -0.00001 -0.00006 224 3PY -0.00043 -0.00092 -0.00003 -0.00002 -0.00004 225 3PZ -0.00079 -0.00104 -0.00003 -0.00001 -0.00004 191 192 193 194 195 191 17 H 1S 0.22119 192 2S 0.18602 0.17722 193 3PX -0.00396 -0.00263 0.00028 194 3PY -0.00487 -0.00342 0.00008 0.00023 195 3PZ -0.00709 -0.00479 0.00010 0.00016 0.00037 196 18 H 1S -0.02240 -0.02705 0.00021 0.00094 0.00007 197 2S -0.02705 -0.03460 0.00002 0.00169 -0.00015 198 3PX 0.00021 0.00002 0.00010 -0.00002 -0.00006 199 3PY -0.00094 -0.00169 0.00002 -0.00009 0.00001 200 3PZ 0.00007 -0.00015 -0.00006 -0.00001 0.00002 201 19 H 1S -0.00977 -0.01886 0.00008 -0.00050 0.00009 202 2S -0.02062 -0.02809 0.00053 -0.00081 0.00039 203 3PX 0.00004 0.00010 -0.00004 0.00001 0.00002 204 3PY 0.00012 0.00004 -0.00001 0.00002 0.00000 205 3PZ 0.00066 0.00131 0.00001 0.00003 -0.00001 206 20 H 1S -0.00052 0.00099 -0.00021 -0.00009 0.00035 207 2S 0.00043 0.00178 -0.00090 0.00000 0.00069 208 3PX 0.00000 -0.00001 0.00001 0.00000 0.00000 209 3PY -0.00012 -0.00018 -0.00001 0.00000 0.00001 210 3PZ 0.00003 -0.00016 0.00001 -0.00001 -0.00002 211 21 H 1S 0.00327 0.00961 0.00007 0.00018 0.00004 212 2S 0.00742 0.01746 -0.00008 0.00018 0.00015 213 3PX -0.00004 -0.00027 0.00001 0.00000 -0.00001 214 3PY -0.00006 -0.00006 -0.00002 0.00001 0.00000 215 3PZ -0.00006 -0.00003 0.00001 0.00000 0.00000 216 22 H 1S 0.00073 -0.00330 0.00089 -0.00002 -0.00054 217 2S 0.00229 -0.00092 0.00065 0.00003 -0.00047 218 3PX 0.00047 0.00065 0.00000 -0.00001 0.00001 219 3PY 0.00003 0.00017 -0.00001 0.00000 0.00001 220 3PZ 0.00056 0.00106 -0.00002 -0.00001 0.00002 221 23 H 1S -0.00946 -0.02213 -0.00061 0.00035 -0.00007 222 2S -0.02335 -0.03780 -0.00143 0.00081 0.00026 223 3PX 0.00064 0.00112 0.00000 -0.00002 0.00003 224 3PY 0.00032 0.00061 0.00002 -0.00001 0.00000 225 3PZ 0.00023 0.00016 0.00001 -0.00001 0.00001 196 197 198 199 200 196 18 H 1S 0.22119 197 2S 0.18602 0.17722 198 3PX -0.00396 -0.00263 0.00028 199 3PY 0.00487 0.00342 -0.00008 0.00023 200 3PZ -0.00709 -0.00479 0.00010 -0.00016 0.00037 201 19 H 1S -0.02280 -0.02754 0.00024 0.00029 0.00079 202 2S -0.02908 -0.03431 0.00011 0.00064 0.00131 203 3PX -0.00001 -0.00017 0.00007 -0.00001 -0.00006 204 3PY -0.00059 -0.00086 0.00002 -0.00003 -0.00003 205 3PZ -0.00068 -0.00149 -0.00008 -0.00006 -0.00005 206 20 H 1S 0.00073 -0.00330 0.00089 0.00002 -0.00054 207 2S 0.00229 -0.00092 0.00065 -0.00003 -0.00047 208 3PX 0.00047 0.00065 0.00000 0.00001 0.00001 209 3PY -0.00003 -0.00017 0.00001 0.00000 -0.00001 210 3PZ 0.00056 0.00106 -0.00002 0.00001 0.00002 211 21 H 1S -0.00946 -0.02213 -0.00061 -0.00035 -0.00007 212 2S -0.02335 -0.03780 -0.00143 -0.00081 0.00026 213 3PX 0.00064 0.00112 0.00000 0.00002 0.00003 214 3PY -0.00032 -0.00061 -0.00002 -0.00001 0.00000 215 3PZ 0.00023 0.00016 0.00001 0.00001 0.00001 216 22 H 1S -0.00052 0.00099 -0.00021 0.00009 0.00035 217 2S 0.00043 0.00178 -0.00090 0.00000 0.00069 218 3PX 0.00000 -0.00001 0.00001 0.00000 0.00000 219 3PY 0.00012 0.00018 0.00001 0.00000 -0.00001 220 3PZ 0.00003 -0.00016 0.00001 0.00001 -0.00002 221 23 H 1S 0.00327 0.00961 0.00007 -0.00018 0.00004 222 2S 0.00742 0.01747 -0.00008 -0.00018 0.00015 223 3PX -0.00004 -0.00027 0.00001 0.00000 -0.00001 224 3PY 0.00006 0.00006 0.00002 0.00001 0.00000 225 3PZ -0.00006 -0.00003 0.00001 0.00000 0.00000 201 202 203 204 205 201 19 H 1S 0.22082 202 2S 0.18399 0.17465 203 3PX -0.00168 -0.00146 0.00019 204 3PY 0.00896 0.00603 -0.00005 0.00050 205 3PZ 0.00090 0.00094 -0.00003 0.00004 0.00014 206 20 H 1S -0.00907 -0.00561 0.00091 -0.00010 -0.00011 207 2S -0.00716 -0.00529 0.00183 0.00000 -0.00029 208 3PX -0.00081 -0.00098 -0.00008 0.00001 -0.00003 209 3PY 0.00062 0.00109 0.00006 0.00000 0.00001 210 3PZ 0.00008 -0.00016 -0.00007 0.00001 -0.00002 211 21 H 1S -0.01369 -0.01020 -0.00018 -0.00051 0.00067 212 2S -0.01287 -0.00583 -0.00051 -0.00083 0.00153 213 3PX -0.00024 -0.00073 -0.00005 0.00001 -0.00006 214 3PY 0.00043 0.00092 0.00003 -0.00002 0.00004 215 3PZ -0.00079 -0.00104 -0.00003 0.00001 -0.00004 216 22 H 1S -0.00598 -0.01420 -0.00068 -0.00012 0.00007 217 2S -0.01331 -0.02023 -0.00081 -0.00023 0.00005 218 3PX -0.00015 -0.00042 0.00000 0.00000 0.00000 219 3PY -0.00068 -0.00109 -0.00002 0.00001 -0.00002 220 3PZ 0.00011 0.00041 0.00002 0.00000 0.00000 221 23 H 1S -0.00676 -0.01846 -0.00003 0.00011 -0.00049 222 2S -0.01317 -0.02728 0.00021 0.00010 -0.00086 223 3PX 0.00016 0.00047 0.00001 0.00000 0.00000 224 3PY -0.00061 -0.00092 -0.00003 0.00001 -0.00002 225 3PZ -0.00008 -0.00036 -0.00001 0.00000 -0.00001 206 207 208 209 210 206 20 H 1S 0.21726 207 2S 0.18577 0.18145 208 3PX 0.00704 0.00462 0.00038 209 3PY 0.00278 0.00205 0.00009 0.00017 210 3PZ -0.00294 -0.00213 -0.00010 -0.00004 0.00019 211 21 H 1S -0.02392 -0.05009 0.00105 -0.00144 -0.00494 212 2S -0.05494 -0.06643 -0.00096 -0.00218 -0.00378 213 3PX -0.00457 -0.00416 -0.00009 -0.00007 0.00010 214 3PY -0.00124 -0.00187 -0.00001 0.00008 -0.00008 215 3PZ 0.00250 0.00031 0.00024 0.00001 -0.00020 216 22 H 1S -0.03206 -0.03745 -0.00085 0.00002 0.00026 217 2S -0.03745 -0.03677 -0.00096 -0.00045 0.00018 218 3PX -0.00085 -0.00096 -0.00003 0.00000 0.00000 219 3PY -0.00002 0.00045 0.00000 -0.00014 -0.00001 220 3PZ 0.00026 0.00018 0.00000 0.00001 -0.00002 221 23 H 1S 0.01669 0.02946 0.00039 -0.00121 0.00041 222 2S 0.03385 0.04748 0.00082 -0.00130 0.00041 223 3PX 0.00063 0.00084 0.00001 -0.00002 -0.00001 224 3PY 0.00117 0.00128 0.00003 -0.00008 0.00001 225 3PZ 0.00018 0.00047 0.00001 -0.00003 0.00001 211 212 213 214 215 211 21 H 1S 0.21926 212 2S 0.19153 0.19070 213 3PX 0.00001 0.00018 0.00015 214 3PY 0.00293 0.00209 0.00000 0.00017 215 3PZ 0.00769 0.00524 -0.00001 0.00010 0.00041 216 22 H 1S 0.01669 0.03385 0.00063 -0.00117 0.00018 217 2S 0.02946 0.04748 0.00084 -0.00128 0.00047 218 3PX 0.00039 0.00082 0.00001 -0.00003 0.00001 219 3PY 0.00121 0.00130 0.00002 -0.00008 0.00003 220 3PZ 0.00041 0.00041 -0.00001 -0.00001 0.00001 221 23 H 1S -0.02899 -0.03673 -0.00021 -0.00001 -0.00077 222 2S -0.03673 -0.04578 -0.00037 -0.00054 -0.00079 223 3PX -0.00021 -0.00037 -0.00001 0.00001 0.00000 224 3PY 0.00001 0.00054 -0.00001 -0.00013 0.00000 225 3PZ -0.00077 -0.00079 0.00000 0.00000 -0.00002 216 217 218 219 220 216 22 H 1S 0.21726 217 2S 0.18577 0.18145 218 3PX 0.00704 0.00462 0.00038 219 3PY -0.00278 -0.00205 -0.00009 0.00017 220 3PZ -0.00294 -0.00213 -0.00010 0.00004 0.00019 221 23 H 1S -0.02392 -0.05009 0.00105 0.00144 -0.00494 222 2S -0.05494 -0.06643 -0.00096 0.00218 -0.00378 223 3PX -0.00457 -0.00416 -0.00009 0.00007 0.00010 224 3PY 0.00124 0.00187 0.00001 0.00008 0.00008 225 3PZ 0.00250 0.00031 0.00024 -0.00001 -0.00020 221 222 223 224 225 221 23 H 1S 0.21926 222 2S 0.19153 0.19070 223 3PX 0.00001 0.00018 0.00015 224 3PY -0.00293 -0.00209 0.00000 0.00017 225 3PZ 0.00769 0.00524 -0.00001 -0.00010 0.00041 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05335 2 2S -0.01397 0.33487 3 2PX 0.00000 0.00000 0.34040 4 2PY 0.00000 0.00000 0.00000 0.42235 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.37903 6 3S -0.03285 0.22305 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08659 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06166 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.09835 10 4XX -0.00096 -0.00835 0.00000 0.00000 0.00000 11 4YY -0.00124 -0.00209 0.00000 0.00000 0.00000 12 4ZZ -0.00096 -0.00766 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 O 1S 0.00000 -0.00006 -0.00046 -0.00005 -0.00020 17 2S -0.00001 0.00086 0.00859 0.00141 0.00385 18 2PX -0.00023 0.01237 0.02103 0.00672 0.01649 19 2PY -0.00004 0.00222 0.00645 -0.00060 0.00247 20 2PZ -0.00008 0.00348 0.01582 0.00225 0.00094 21 3S 0.00062 -0.00600 0.01333 -0.00300 0.00484 22 3PX -0.00231 0.02518 0.01649 0.00844 0.01804 23 3PY -0.00073 0.00668 0.01006 -0.00373 0.00425 24 3PZ -0.00077 0.00606 0.01673 0.00308 -0.00307 25 4XX -0.00009 0.00136 -0.00072 0.00099 0.00150 26 4YY -0.00001 0.00011 0.00060 0.00000 0.00030 27 4ZZ 0.00000 -0.00008 0.00012 0.00031 -0.00023 28 4XY -0.00008 0.00092 0.00112 0.00017 0.00096 29 4XZ -0.00012 0.00118 0.00078 0.00034 -0.00008 30 4YZ -0.00003 0.00028 0.00100 0.00012 0.00001 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00010 -0.00028 -0.00014 -0.00005 33 2PX 0.00000 -0.00036 -0.00046 -0.00014 -0.00031 34 2PY 0.00000 -0.00002 -0.00033 0.00000 -0.00019 35 2PZ 0.00000 -0.00018 -0.00037 -0.00010 -0.00004 36 3S 0.00008 -0.00076 -0.00265 -0.00124 0.00003 37 3PX 0.00021 -0.00252 -0.00047 -0.00078 -0.00202 38 3PY 0.00001 -0.00018 -0.00206 0.00000 -0.00097 39 3PZ 0.00011 -0.00157 -0.00176 -0.00061 -0.00004 40 4XX 0.00000 0.00003 0.00012 -0.00001 0.00008 41 4YY 0.00000 -0.00001 -0.00005 0.00000 -0.00003 42 4ZZ 0.00000 0.00001 0.00005 -0.00001 0.00001 43 4XY 0.00000 0.00001 0.00001 0.00000 0.00002 44 4XZ 0.00000 0.00000 0.00005 0.00000 0.00002 45 4YZ 0.00000 0.00000 0.00002 0.00000 -0.00001 46 4 C 1S 0.00000 -0.00061 0.00000 -0.00277 0.00000 47 2S -0.00061 0.01337 0.00000 0.04250 0.00000 48 2PX 0.00000 0.00000 0.01273 0.00000 0.00000 49 2PY -0.00277 0.04250 0.00000 0.09875 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.01308 51 3S 0.00039 0.00803 0.00000 0.03551 0.00000 52 3PX 0.00000 0.00000 0.01859 0.00000 0.00000 53 3PY 0.00012 0.00929 0.00000 0.01734 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.02057 55 4XX 0.00000 -0.00061 0.00000 -0.00171 0.00000 56 4YY -0.00028 0.00374 0.00000 0.00286 0.00000 57 4ZZ 0.00000 -0.00061 0.00000 -0.00132 0.00000 58 4XY 0.00000 0.00000 0.00185 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 0.00229 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00019 0.00001 0.00015 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00017 0.00074 0.00003 -0.00002 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00002 -0.00004 -0.00006 -0.00001 73 2PX 0.00000 -0.00003 0.00006 -0.00013 -0.00004 74 2PY 0.00000 -0.00014 -0.00010 -0.00029 -0.00002 75 2PZ 0.00000 0.00000 -0.00004 -0.00009 0.00001 76 3S -0.00001 -0.00010 -0.00117 0.00100 -0.00068 77 3PX 0.00003 -0.00073 0.00056 -0.00148 -0.00081 78 3PY 0.00010 -0.00304 -0.00165 -0.00328 -0.00028 79 3PZ 0.00000 -0.00002 -0.00090 -0.00142 -0.00040 80 4XX 0.00000 0.00000 -0.00001 -0.00004 0.00002 81 4YY 0.00000 -0.00002 -0.00001 -0.00004 0.00002 82 4ZZ 0.00000 0.00000 0.00001 -0.00002 0.00000 83 4XY 0.00000 0.00002 0.00002 0.00010 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 85 4YZ 0.00000 0.00001 0.00001 0.00004 0.00000 86 8 H 1S 0.00000 -0.00016 -0.00001 -0.00039 0.00000 87 2S 0.00020 -0.00326 -0.00026 -0.00562 -0.00041 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00004 0.00001 90 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 91 9 H 1S -0.00244 0.03919 0.00900 0.04442 0.04643 92 2S -0.00218 0.02507 0.00331 0.02584 0.03005 93 3PX -0.00003 0.00029 0.00064 0.00022 0.00058 94 3PY -0.00013 0.00146 0.00014 0.00002 0.00186 95 3PZ -0.00013 0.00145 0.00052 0.00181 -0.00003 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00005 98 2PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 -0.00004 -0.00006 0.00000 -0.00010 101 3S 0.00001 -0.00018 0.00016 0.00000 -0.00007 102 3PX 0.00003 -0.00061 -0.00020 0.00000 -0.00079 103 3PY 0.00000 0.00000 0.00000 0.00015 0.00000 104 3PZ 0.00006 -0.00119 -0.00069 0.00000 -0.00149 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00003 114 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 115 2PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00003 116 3S 0.00000 0.00001 -0.00015 -0.00013 -0.00032 117 3PX 0.00001 -0.00032 -0.00020 0.00015 -0.00158 118 3PY 0.00000 -0.00002 -0.00024 0.00001 -0.00061 119 3PZ 0.00001 -0.00031 -0.00098 0.00000 -0.00156 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 128 2PX 0.00000 -0.00001 0.00000 -0.00002 -0.00001 129 2PY 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 130 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 131 3S 0.00000 -0.00017 0.00010 -0.00018 -0.00009 132 3PX 0.00001 -0.00026 -0.00022 -0.00063 -0.00058 133 3PY 0.00000 -0.00018 0.00045 0.00006 0.00027 134 3PZ 0.00001 -0.00023 -0.00001 -0.00071 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00005 -0.00094 0.00007 -0.00011 147 3PX 0.00000 0.00004 -0.00038 -0.00001 -0.00003 148 3PY 0.00000 0.00000 -0.00007 -0.00003 0.00002 149 3PZ 0.00000 0.00001 0.00008 0.00001 -0.00008 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 158 2PX 0.00000 -0.00004 -0.00015 0.00000 -0.00001 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 161 3S 0.00004 -0.00081 -0.00103 -0.00003 -0.00011 162 3PX 0.00010 -0.00146 -0.00039 -0.00003 -0.00023 163 3PY 0.00000 0.00001 0.00007 -0.00016 0.00000 164 3PZ 0.00000 -0.00006 0.00001 0.00000 -0.00021 165 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00021 0.00016 -0.00004 0.00026 173 2PX -0.00001 0.00043 0.00303 0.00045 0.00287 174 2PY 0.00000 0.00006 0.00065 -0.00002 0.00038 175 2PZ 0.00000 0.00023 0.00206 0.00019 0.00123 176 3S 0.00008 -0.00012 0.00099 0.00008 0.00336 177 3PX 0.00005 0.00000 0.00620 0.00101 0.00873 178 3PY -0.00003 0.00053 0.00142 -0.00007 0.00162 179 3PZ -0.00016 0.00146 0.00745 0.00144 0.00192 180 4XX 0.00000 0.00004 0.00007 0.00003 0.00012 181 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 182 4ZZ 0.00000 0.00001 0.00004 0.00002 -0.00002 183 4XY 0.00000 0.00001 0.00005 0.00000 0.00005 184 4XZ 0.00000 0.00008 0.00021 0.00006 0.00007 185 4YZ 0.00000 0.00001 0.00005 0.00000 0.00003 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00000 0.00008 0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00002 0.00003 0.00000 0.00013 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 202 2S 0.00002 -0.00038 -0.00089 -0.00098 -0.00045 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00003 0.00016 0.00001 0.00002 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 212 2S 0.00001 -0.00020 -0.00074 -0.00001 0.00020 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00002 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00004 0.00009 -0.00003 -0.00002 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.31152 7 3PX 0.00000 0.09523 8 3PY 0.00000 0.00000 0.04944 9 3PZ 0.00000 0.00000 0.00000 0.09874 10 4XX -0.00612 0.00000 0.00000 0.00000 0.00283 11 4YY -0.00131 0.00000 0.00000 0.00000 -0.00029 12 4ZZ -0.00536 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 O 1S 0.00142 0.00027 -0.00027 0.00042 -0.00006 17 2S -0.02121 -0.00464 0.00288 -0.00501 0.00150 18 2PX 0.00443 0.00126 0.00099 0.00376 -0.00066 19 2PY 0.00325 -0.00030 0.00490 0.00027 0.00110 20 2PZ 0.00438 0.00746 0.00079 -0.00146 0.00373 21 3S -0.06858 -0.00765 0.00299 -0.01315 0.00246 22 3PX 0.00335 -0.00053 0.00072 0.00261 -0.00153 23 3PY 0.00888 -0.00073 0.01263 0.00070 0.00168 24 3PZ 0.01064 0.00915 0.00166 -0.00764 0.00591 25 4XX 0.00204 -0.00104 0.00050 0.00120 -0.00006 26 4YY 0.00072 -0.00003 -0.00026 0.00028 0.00011 27 4ZZ 0.00039 0.00106 0.00008 -0.00042 -0.00002 28 4XY 0.00024 0.00002 0.00020 0.00008 -0.00003 29 4XZ 0.00032 0.00002 0.00001 0.00013 0.00004 30 4YZ 0.00011 0.00019 0.00008 0.00001 0.00015 31 3 C 1S 0.00006 0.00014 0.00006 0.00001 0.00000 32 2S -0.00075 -0.00184 -0.00086 0.00040 0.00001 33 2PX -0.00278 -0.00154 0.00007 -0.00078 0.00006 34 2PY 0.00054 -0.00183 -0.00076 -0.00081 0.00000 35 2PZ -0.00173 -0.00179 0.00009 0.00001 0.00003 36 3S 0.00112 -0.00475 -0.00239 0.00300 -0.00002 37 3PX -0.00637 0.00015 0.00019 -0.00269 -0.00003 38 3PY 0.00088 -0.00218 -0.00022 -0.00054 -0.00015 39 3PZ -0.00221 -0.00213 -0.00041 -0.00001 0.00039 40 4XX 0.00002 0.00036 0.00003 0.00016 -0.00001 41 4YY -0.00020 -0.00044 0.00005 -0.00026 0.00000 42 4ZZ 0.00018 0.00026 -0.00007 0.00014 0.00001 43 4XY 0.00001 -0.00011 -0.00005 -0.00003 0.00000 44 4XZ -0.00008 0.00001 0.00001 0.00002 0.00001 45 4YZ 0.00001 0.00001 -0.00004 -0.00002 0.00001 46 4 C 1S 0.00039 0.00000 0.00012 0.00000 0.00000 47 2S 0.00803 0.00000 0.00929 0.00000 -0.00061 48 2PX 0.00000 0.01859 0.00000 0.00000 0.00000 49 2PY 0.03551 0.00000 0.01734 0.00000 -0.00171 50 2PZ 0.00000 0.00000 0.00000 0.02057 0.00000 51 3S -0.02555 0.00000 -0.00580 0.00000 -0.00121 52 3PX 0.00000 0.02350 0.00000 0.00000 0.00000 53 3PY -0.00579 0.00000 0.00135 0.00000 -0.00172 54 3PZ 0.00000 0.00000 0.00000 0.03012 0.00000 55 4XX -0.00121 0.00000 -0.00172 0.00000 0.00004 56 4YY 0.00400 0.00000 0.00142 0.00000 -0.00004 57 4ZZ -0.00175 0.00000 -0.00074 0.00000 0.00001 58 4XY 0.00000 0.00095 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 0.00111 0.00000 61 5 H 1S 0.00019 0.00012 -0.00008 0.00019 0.00000 62 2S 0.00138 0.00100 -0.00027 0.00085 0.00008 63 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00007 0.00026 -0.00002 0.00002 0.00000 67 2S -0.00009 0.00321 0.00024 -0.00055 -0.00010 68 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S -0.00013 0.00001 -0.00013 -0.00002 0.00000 72 2S 0.00203 -0.00020 0.00149 0.00041 0.00000 73 2PX -0.00052 0.00032 -0.00043 -0.00007 0.00000 74 2PY -0.00411 0.00079 -0.00403 0.00077 0.00000 75 2PZ 0.00003 -0.00063 -0.00095 -0.00043 0.00000 76 3S 0.01232 -0.00179 0.00958 -0.00058 -0.00007 77 3PX -0.00233 -0.00029 -0.00075 -0.00083 -0.00004 78 3PY -0.01657 0.00166 -0.01022 0.00236 -0.00010 79 3PZ 0.00053 -0.00259 -0.00331 -0.00321 0.00005 80 4XX 0.00001 -0.00006 -0.00022 0.00014 0.00000 81 4YY -0.00056 0.00000 -0.00051 0.00015 0.00000 82 4ZZ -0.00009 0.00008 -0.00012 -0.00004 0.00000 83 4XY -0.00001 0.00003 0.00006 0.00001 0.00000 84 4XZ 0.00000 0.00000 -0.00002 -0.00001 0.00000 85 4YZ 0.00001 0.00002 0.00002 0.00000 0.00000 86 8 H 1S -0.00372 -0.00008 -0.00395 0.00002 0.00000 87 2S -0.01308 -0.00017 -0.00960 -0.00021 0.00025 88 3PX -0.00001 0.00004 0.00000 0.00001 0.00000 89 3PY -0.00002 -0.00001 0.00008 0.00007 0.00000 90 3PZ -0.00002 0.00001 -0.00006 0.00002 0.00000 91 9 H 1S 0.04980 0.00392 0.01103 0.02086 -0.00155 92 2S 0.03220 -0.00013 0.00790 0.02367 -0.00289 93 3PX 0.00006 0.00055 -0.00003 0.00018 0.00000 94 3PY 0.00069 0.00000 0.00005 0.00038 -0.00007 95 3PZ 0.00082 0.00017 0.00028 0.00012 -0.00001 96 10 C 1S 0.00002 0.00002 0.00000 0.00008 0.00000 97 2S 0.00014 -0.00074 0.00000 -0.00069 0.00000 98 2PX -0.00040 -0.00014 0.00000 -0.00067 0.00000 99 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 100 2PZ 0.00036 -0.00210 0.00000 -0.00015 0.00000 101 3S 0.00055 0.00078 0.00000 0.00001 -0.00005 102 3PX -0.00220 0.00032 0.00000 -0.00349 0.00002 103 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 104 3PZ -0.00274 -0.00344 -0.00001 -0.00318 -0.00010 105 4XX -0.00001 0.00000 0.00000 -0.00007 0.00000 106 4YY -0.00004 -0.00004 0.00000 -0.00008 0.00000 107 4ZZ 0.00012 0.00018 0.00000 0.00032 0.00000 108 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 109 4XZ 0.00003 0.00002 0.00000 0.00013 0.00000 110 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 112 2S -0.00027 -0.00001 -0.00017 -0.00033 0.00000 113 2PX -0.00027 -0.00021 0.00039 -0.00111 0.00000 114 2PY -0.00007 -0.00024 0.00006 -0.00015 0.00000 115 2PZ -0.00078 -0.00062 -0.00006 -0.00151 0.00000 116 3S -0.00126 -0.00076 -0.00062 -0.00135 -0.00001 117 3PX -0.00211 0.00034 0.00164 -0.00576 -0.00002 118 3PY -0.00068 -0.00120 0.00007 -0.00173 -0.00001 119 3PZ -0.00297 -0.00386 0.00124 -0.00524 -0.00003 120 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 121 4YY 0.00001 -0.00001 0.00001 0.00000 0.00000 122 4ZZ -0.00001 0.00001 -0.00002 0.00002 0.00000 123 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 125 4YZ 0.00001 -0.00002 0.00001 0.00002 0.00000 126 12 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 127 2S -0.00041 -0.00034 -0.00023 -0.00047 0.00000 128 2PX -0.00024 0.00001 0.00000 -0.00020 0.00000 129 2PY -0.00099 -0.00020 -0.00064 -0.00023 0.00000 130 2PZ 0.00003 -0.00045 0.00036 0.00004 0.00000 131 3S -0.00191 0.00008 -0.00133 -0.00060 0.00001 132 3PX -0.00132 -0.00049 0.00092 -0.00175 -0.00002 133 3PY -0.00129 0.00096 -0.00043 0.00060 0.00003 134 3PZ -0.00060 -0.00084 -0.00021 -0.00004 0.00001 135 4XX -0.00001 -0.00002 0.00002 0.00001 0.00000 136 4YY 0.00004 -0.00001 0.00004 -0.00001 0.00000 137 4ZZ 0.00001 0.00007 -0.00006 0.00003 0.00000 138 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 139 4XZ 0.00002 0.00004 -0.00003 0.00002 0.00000 140 4YZ 0.00001 0.00001 0.00001 0.00001 0.00000 141 13 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 142 2S -0.00011 -0.00057 0.00005 -0.00005 0.00000 143 2PX -0.00027 -0.00084 -0.00010 -0.00007 0.00000 144 2PY -0.00007 -0.00007 -0.00002 -0.00004 0.00000 145 2PZ 0.00003 0.00007 -0.00002 -0.00005 0.00000 146 3S -0.00154 -0.00531 0.00096 -0.00070 -0.00002 147 3PX -0.00024 -0.00136 -0.00004 -0.00013 0.00002 148 3PY -0.00058 0.00029 -0.00012 -0.00003 0.00001 149 3PZ 0.00016 0.00033 -0.00007 -0.00045 0.00000 150 4XX 0.00000 0.00003 0.00000 0.00001 0.00000 151 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 152 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 153 4XY -0.00001 0.00002 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00002 0.00008 0.00000 0.00000 0.00000 157 2S -0.00058 -0.00080 -0.00002 -0.00015 0.00000 158 2PX -0.00150 -0.00060 -0.00007 -0.00046 0.00002 159 2PY 0.00001 -0.00001 -0.00006 0.00000 0.00000 160 2PZ -0.00014 -0.00003 -0.00001 -0.00008 0.00000 161 3S -0.00366 -0.00414 -0.00008 -0.00073 0.00000 162 3PX -0.00550 -0.00005 -0.00012 -0.00095 0.00013 163 3PY 0.00012 0.00013 -0.00035 0.00001 0.00000 164 3PZ -0.00024 -0.00001 -0.00001 -0.00081 0.00004 165 4XX 0.00020 0.00047 0.00001 0.00009 0.00000 166 4YY -0.00003 -0.00011 0.00000 -0.00001 0.00000 167 4ZZ -0.00003 -0.00013 0.00000 -0.00001 0.00000 168 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 169 4XZ 0.00001 0.00002 0.00000 -0.00002 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00023 0.00012 0.00002 0.00004 0.00000 172 2S -0.00004 -0.00177 -0.00067 0.00120 0.00005 173 2PX 0.00514 0.00479 0.00192 0.00985 0.00008 174 2PY 0.00178 0.00179 0.00047 0.00136 0.00004 175 2PZ 0.00059 0.00756 0.00157 0.00119 0.00017 176 3S 0.00549 -0.00031 -0.00023 0.00720 0.00083 177 3PX 0.00775 0.00477 0.00333 0.01443 0.00047 178 3PY 0.00290 0.00187 0.00003 0.00253 0.00027 179 3PZ 0.00533 0.01275 0.00272 -0.00059 0.00080 180 4XX 0.00024 0.00041 0.00015 0.00035 0.00000 181 4YY -0.00021 -0.00026 0.00000 -0.00013 0.00000 182 4ZZ 0.00012 0.00028 -0.00003 -0.00001 0.00000 183 4XY 0.00006 0.00004 0.00000 0.00009 0.00000 184 4XZ 0.00024 0.00028 0.00009 0.00009 -0.00001 185 4YZ 0.00002 0.00011 -0.00002 0.00001 0.00000 186 16 H 1S 0.00003 0.00000 0.00005 -0.00001 0.00000 187 2S 0.00071 0.00004 0.00078 0.00003 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 192 2S 0.00020 -0.00005 0.00018 0.00020 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00002 0.00004 0.00002 -0.00005 0.00000 197 2S -0.00033 0.00047 0.00021 -0.00006 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 201 19 H 1S -0.00091 -0.00094 0.00045 -0.00032 0.00000 202 2S -0.00554 -0.00371 0.00107 -0.00192 -0.00006 203 3PX 0.00003 0.00003 0.00003 0.00005 0.00000 204 3PY -0.00001 0.00000 0.00001 0.00002 0.00000 205 3PZ 0.00000 0.00003 0.00002 0.00000 0.00000 206 20 H 1S 0.00002 0.00003 0.00001 0.00001 0.00000 207 2S 0.00069 0.00133 0.00014 0.00037 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S -0.00052 -0.00054 -0.00016 0.00011 0.00000 212 2S -0.00278 -0.00228 -0.00067 0.00066 -0.00005 213 3PX 0.00000 0.00001 0.00000 0.00001 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00004 0.00036 0.00003 0.00006 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00003 0.00003 -0.00005 -0.00001 0.00000 222 2S 0.00055 0.00093 -0.00069 -0.00018 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00132 12 4ZZ -0.00004 0.00154 13 4XY 0.00000 0.00000 0.00148 14 4XZ 0.00000 0.00000 0.00000 0.00154 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 16 2 O 1S 0.00000 0.00000 -0.00005 -0.00006 -0.00002 17 2S -0.00018 -0.00002 0.00097 0.00126 0.00042 18 2PX -0.00049 0.00086 0.00070 0.00312 0.00093 19 2PY 0.00015 0.00010 0.00023 0.00095 0.00011 20 2PZ -0.00028 -0.00025 0.00102 -0.00018 -0.00002 21 3S -0.00006 -0.00008 0.00118 0.00098 0.00060 22 3PX -0.00145 0.00275 0.00015 0.00123 0.00058 23 3PY -0.00054 0.00020 0.00073 0.00068 0.00037 24 3PZ -0.00094 -0.00159 0.00064 0.00019 0.00004 25 4XX -0.00002 0.00004 0.00004 0.00005 0.00001 26 4YY -0.00003 0.00001 0.00002 0.00007 0.00001 27 4ZZ 0.00001 -0.00001 -0.00001 -0.00001 0.00000 28 4XY 0.00001 0.00001 -0.00001 0.00014 -0.00003 29 4XZ -0.00003 -0.00001 0.00004 0.00003 0.00000 30 4YZ 0.00000 -0.00002 -0.00002 -0.00001 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00001 0.00002 0.00001 0.00001 33 2PX -0.00002 0.00003 0.00005 0.00005 0.00003 34 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 35 2PZ -0.00001 0.00002 0.00004 0.00003 0.00001 36 3S -0.00008 0.00008 0.00006 -0.00004 0.00006 37 3PX -0.00015 0.00041 0.00009 0.00008 0.00004 38 3PY 0.00002 0.00007 -0.00008 -0.00005 -0.00004 39 3PZ -0.00011 -0.00004 0.00004 -0.00002 0.00002 40 4XX 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00028 0.00000 0.00000 0.00000 0.00000 47 2S 0.00374 -0.00061 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00186 0.00000 0.00000 49 2PY 0.00286 -0.00132 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00229 51 3S 0.00400 -0.00175 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00095 0.00000 0.00000 53 3PY 0.00142 -0.00074 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00111 55 4XX -0.00004 0.00001 0.00000 0.00000 0.00000 56 4YY -0.00011 -0.00006 0.00000 0.00000 0.00000 57 4ZZ -0.00006 0.00005 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00004 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 -0.00013 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00012 -0.00001 -0.00005 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 74 2PY 0.00002 0.00000 0.00001 0.00000 0.00001 75 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 76 3S 0.00013 0.00002 0.00001 -0.00002 0.00001 77 3PX 0.00014 0.00007 0.00010 0.00000 0.00008 78 3PY 0.00035 0.00002 0.00016 -0.00003 0.00009 79 3PZ 0.00004 -0.00003 0.00003 0.00001 -0.00002 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00003 87 2S -0.00027 0.00024 0.00001 0.00001 0.00019 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00073 0.00042 0.00068 0.00033 0.00278 92 2S -0.00058 0.00164 0.00015 0.00008 0.00055 93 3PX -0.00002 0.00000 0.00000 -0.00004 -0.00001 94 3PY 0.00000 -0.00004 0.00001 0.00000 0.00003 95 3PZ -0.00007 -0.00001 -0.00001 0.00001 0.00004 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 101 3S 0.00000 0.00012 0.00000 -0.00001 0.00000 102 3PX -0.00004 0.00016 0.00000 0.00004 0.00000 103 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 104 3PZ -0.00003 0.00029 0.00000 0.00008 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 117 3PX 0.00000 0.00006 0.00000 0.00000 -0.00001 118 3PY 0.00001 0.00000 0.00000 -0.00001 0.00001 119 3PZ -0.00002 0.00007 0.00000 -0.00001 -0.00002 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00002 -0.00001 0.00001 0.00001 0.00003 132 3PX 0.00002 0.00000 0.00005 -0.00002 0.00008 133 3PY 0.00001 -0.00003 0.00003 0.00002 0.00003 134 3PZ 0.00001 -0.00001 0.00006 -0.00001 0.00002 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00001 -0.00001 -0.00001 0.00000 147 3PX -0.00002 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00003 0.00000 0.00001 0.00000 162 3PX 0.00002 -0.00001 0.00000 0.00001 0.00000 163 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 164 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S -0.00001 0.00000 0.00002 0.00007 0.00002 173 2PX -0.00003 0.00000 0.00003 0.00023 0.00002 174 2PY 0.00000 0.00000 0.00000 0.00005 0.00000 175 2PZ -0.00002 -0.00003 0.00003 0.00010 0.00001 176 3S -0.00022 -0.00030 0.00000 0.00024 0.00003 177 3PX -0.00024 0.00000 0.00004 0.00032 0.00010 178 3PY -0.00006 -0.00014 0.00005 0.00010 0.00001 179 3PZ -0.00026 -0.00015 0.00006 0.00010 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 -0.00001 -0.00001 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00012 -0.00002 0.00001 -0.00001 0.00003 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00001 0.00001 0.00000 0.00003 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07632 17 2S -0.04168 0.50195 18 2PX 0.00000 0.00000 0.62786 19 2PY 0.00000 0.00000 0.00000 0.65631 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.73492 21 3S -0.04221 0.46221 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.19649 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21280 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.24647 25 4XX -0.00051 -0.00139 0.00000 0.00000 0.00000 26 4YY -0.00042 -0.00477 0.00000 0.00000 0.00000 27 4ZZ -0.00043 -0.00416 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 -0.00001 -0.00004 -0.00016 -0.00003 32 2S -0.00001 -0.00011 0.00256 0.01090 0.00186 33 2PX -0.00012 0.00246 0.00037 0.01175 0.00193 34 2PY -0.00034 0.00694 0.01026 0.02137 0.00837 35 2PZ -0.00008 0.00174 0.00201 0.00887 -0.00024 36 3S 0.00105 -0.01600 0.00173 0.00946 0.00068 37 3PX 0.00013 -0.00164 -0.00006 0.00481 0.00214 38 3PY -0.00013 0.00056 0.00481 0.00096 0.00432 39 3PZ 0.00009 -0.00108 0.00239 0.00372 0.00263 40 4XX 0.00001 -0.00024 -0.00007 0.00012 0.00032 41 4YY -0.00006 0.00171 0.00141 -0.00035 0.00121 42 4ZZ 0.00001 -0.00021 0.00016 -0.00009 0.00007 43 4XY -0.00004 0.00096 -0.00009 0.00233 0.00123 44 4XZ -0.00001 0.00022 0.00003 0.00097 -0.00001 45 4YZ -0.00003 0.00081 0.00121 0.00188 -0.00005 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00003 -0.00014 0.00000 48 2PX 0.00000 -0.00004 0.00006 -0.00010 -0.00004 49 2PY 0.00000 -0.00006 -0.00013 -0.00029 -0.00009 50 2PZ 0.00000 -0.00001 -0.00004 -0.00002 0.00001 51 3S -0.00013 0.00203 -0.00052 -0.00411 0.00003 52 3PX 0.00001 -0.00020 0.00032 0.00079 -0.00063 53 3PY -0.00013 0.00149 -0.00043 -0.00403 -0.00095 54 3PZ -0.00002 0.00041 -0.00007 0.00077 -0.00043 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00002 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00001 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 61 5 H 1S 0.00000 -0.00004 0.00002 -0.00003 -0.00024 62 2S 0.00004 -0.00056 0.00079 -0.00107 -0.00659 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 -0.00005 -0.00021 -0.00004 0.00002 67 2S 0.00005 -0.00100 -0.00514 -0.00127 0.00057 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 -0.00001 0.00000 -0.00007 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00001 0.00032 0.00000 -0.00095 0.00000 77 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 78 3PY 0.00002 -0.00051 0.00000 -0.00570 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00002 0.00007 0.00013 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 -0.00007 -0.00004 -0.00001 -0.00014 92 2S 0.00015 -0.00220 -0.00054 -0.00015 -0.00320 93 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 -0.00010 0.00019 0.00001 0.00029 102 3PX 0.00000 -0.00008 -0.00019 -0.00004 0.00009 103 3PY 0.00000 0.00000 -0.00002 -0.00001 -0.00003 104 3PZ 0.00001 -0.00012 0.00018 -0.00003 0.00032 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00002 0.00001 0.00000 0.00000 117 3PX 0.00000 -0.00001 0.00006 -0.00002 0.00010 118 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 119 3PZ 0.00000 0.00002 0.00005 0.00000 0.00002 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 -0.00001 -0.00001 0.00000 0.00000 132 3PX 0.00000 0.00001 0.00002 0.00001 0.00000 133 3PY 0.00000 -0.00001 -0.00002 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00001 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 -0.00003 0.00000 -0.00001 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 0.00010 -0.00085 -0.00003 -0.00029 177 3PX 0.00000 -0.00009 -0.00192 0.00004 -0.00035 178 3PY 0.00000 0.00004 -0.00011 -0.00005 -0.00004 179 3PZ 0.00001 -0.00009 -0.00038 -0.00001 0.00022 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00001 0.00000 0.00000 0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00009 0.00002 0.00009 0.00001 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00001 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.77961 22 3PX 0.00000 0.25487 23 3PY 0.00000 0.00000 0.27598 24 3PZ 0.00000 0.00000 0.00000 0.33665 25 4XX -0.00272 0.00000 0.00000 0.00000 0.00096 26 4YY -0.01255 0.00000 0.00000 0.00000 -0.00009 27 4ZZ -0.00611 0.00000 0.00000 0.00000 0.00001 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 0.00079 -0.00034 -0.00274 -0.00022 0.00000 32 2S -0.01272 0.00363 0.02803 0.00235 -0.00010 33 2PX 0.00362 -0.00324 0.01734 0.00138 -0.00015 34 2PY 0.00757 0.01105 0.02014 0.01016 -0.00032 35 2PZ 0.00251 0.00144 0.01313 -0.00425 0.00001 36 3S -0.05909 0.00191 0.02207 -0.00105 0.00021 37 3PX -0.00421 0.00090 0.00775 0.00343 -0.00036 38 3PY -0.00243 0.00633 0.00002 0.00637 -0.00011 39 3PZ -0.00405 0.00386 0.00592 0.00819 -0.00012 40 4XX -0.00130 -0.00114 0.00043 0.00130 0.00003 41 4YY 0.00568 0.00193 -0.00060 0.00187 -0.00011 42 4ZZ -0.00140 0.00094 -0.00026 -0.00111 -0.00002 43 4XY 0.00085 0.00030 0.00108 0.00088 0.00000 44 4XZ 0.00012 -0.00005 0.00068 0.00013 0.00000 45 4YZ 0.00068 0.00087 0.00087 0.00071 -0.00004 46 4 C 1S -0.00001 0.00003 0.00010 0.00000 0.00000 47 2S -0.00010 -0.00073 -0.00304 -0.00002 0.00000 48 2PX -0.00117 0.00056 -0.00165 -0.00090 -0.00001 49 2PY 0.00100 -0.00148 -0.00328 -0.00142 -0.00004 50 2PZ -0.00068 -0.00081 -0.00028 -0.00040 0.00002 51 3S 0.01232 -0.00233 -0.01657 0.00053 0.00001 52 3PX -0.00179 -0.00030 0.00166 -0.00259 -0.00006 53 3PY 0.00959 -0.00075 -0.01022 -0.00331 -0.00022 54 3PZ -0.00058 -0.00083 0.00236 -0.00321 0.00014 55 4XX -0.00007 -0.00004 -0.00010 0.00005 0.00000 56 4YY 0.00013 0.00014 0.00035 0.00004 0.00000 57 4ZZ 0.00002 0.00007 0.00002 -0.00003 0.00000 58 4XY 0.00001 0.00010 0.00016 0.00003 0.00000 59 4XZ -0.00002 0.00000 -0.00003 0.00001 0.00000 60 4YZ 0.00001 0.00008 0.00009 -0.00002 0.00000 61 5 H 1S -0.00168 0.00058 -0.00057 -0.00573 -0.00001 62 2S -0.00418 0.00382 -0.00374 -0.02608 -0.00023 63 3PX 0.00001 0.00000 0.00002 0.00004 0.00000 64 3PY 0.00000 -0.00001 0.00004 0.00015 0.00000 65 3PZ -0.00001 0.00002 0.00007 -0.00002 0.00000 66 6 H 1S -0.00171 -0.00474 -0.00059 0.00045 0.00010 67 2S -0.00279 -0.02011 -0.00398 0.00266 0.00076 68 3PX 0.00000 0.00002 0.00008 0.00001 0.00000 69 3PY 0.00000 0.00014 0.00004 -0.00001 0.00000 70 3PZ 0.00001 0.00001 0.00001 0.00000 0.00000 71 7 O 1S -0.00001 0.00000 0.00002 0.00000 0.00000 72 2S 0.00032 0.00000 -0.00051 0.00000 0.00000 73 2PX 0.00000 -0.00007 0.00000 0.00000 0.00000 74 2PY -0.00095 0.00000 -0.00570 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00007 0.00000 76 3S 0.00563 0.00000 -0.00436 0.00000 -0.00001 77 3PX 0.00000 -0.00050 0.00000 0.00000 0.00000 78 3PY -0.00436 0.00000 -0.02388 0.00000 -0.00008 79 3PZ 0.00000 0.00000 0.00000 0.00103 0.00000 80 4XX -0.00001 0.00000 -0.00008 0.00000 0.00000 81 4YY -0.00023 0.00000 0.00006 0.00000 0.00000 82 4ZZ 0.00001 0.00000 -0.00005 0.00000 0.00000 83 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00001 0.00002 0.00003 0.00000 0.00000 87 2S 0.00005 0.00061 0.00116 -0.00002 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00277 -0.00004 -0.00014 -0.00275 0.00004 92 2S -0.01196 0.00120 -0.00041 -0.01179 0.00007 93 3PX 0.00003 0.00011 -0.00001 0.00004 0.00000 94 3PY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 95 3PZ -0.00002 0.00003 0.00000 0.00009 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00004 -0.00012 0.00000 -0.00008 0.00000 98 2PX -0.00015 -0.00029 -0.00004 -0.00007 0.00000 99 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 100 2PZ -0.00011 -0.00020 -0.00003 0.00003 0.00000 101 3S -0.00052 0.00163 0.00006 0.00202 0.00001 102 3PX -0.00087 -0.00079 -0.00039 0.00103 -0.00001 103 3PY 0.00001 -0.00007 -0.00006 -0.00015 0.00000 104 3PZ -0.00065 0.00122 -0.00021 0.00140 0.00000 105 4XX 0.00001 0.00003 0.00000 0.00002 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ -0.00001 -0.00004 0.00000 -0.00003 0.00000 108 4XY 0.00000 -0.00001 0.00000 -0.00001 0.00000 109 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00001 0.00000 0.00000 0.00000 113 2PX -0.00001 0.00004 -0.00002 0.00006 0.00000 114 2PY 0.00000 0.00000 -0.00001 0.00001 0.00000 115 2PZ 0.00000 0.00003 0.00000 0.00001 0.00000 116 3S 0.00017 0.00010 0.00008 0.00000 0.00000 117 3PX -0.00009 0.00073 -0.00036 0.00116 -0.00002 118 3PY -0.00001 0.00007 -0.00006 0.00006 0.00000 119 3PZ 0.00012 0.00048 -0.00003 0.00020 -0.00001 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00009 -0.00004 -0.00008 -0.00002 0.00000 132 3PX 0.00005 0.00027 0.00008 0.00003 0.00000 133 3PY -0.00009 -0.00023 0.00002 -0.00006 0.00000 134 3PZ -0.00002 0.00002 0.00001 0.00003 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00010 0.00001 -0.00001 0.00000 147 3PX 0.00001 0.00003 0.00004 0.00000 0.00000 148 3PY 0.00001 0.00003 0.00001 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00006 0.00022 -0.00003 -0.00003 0.00000 162 3PX 0.00023 0.00018 -0.00004 -0.00003 -0.00001 163 3PY 0.00002 0.00005 0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00006 0.00000 0.00010 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 172 2S -0.00010 -0.00044 0.00000 -0.00006 0.00000 173 2PX -0.00062 -0.00254 0.00000 -0.00048 0.00001 174 2PY 0.00000 -0.00005 -0.00002 -0.00001 0.00000 175 2PZ -0.00001 -0.00023 0.00000 0.00011 0.00000 176 3S -0.00069 -0.00663 -0.00017 -0.00190 -0.00001 177 3PX -0.00200 -0.01000 0.00021 -0.00197 0.00021 178 3PY 0.00009 -0.00061 -0.00035 -0.00017 0.00000 179 3PZ -0.00065 -0.00201 -0.00006 0.00196 0.00003 180 4XX 0.00000 0.00012 0.00000 0.00002 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00001 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00001 -0.00002 0.00001 -0.00003 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 -0.00001 0.00000 -0.00004 0.00000 197 2S 0.00027 0.00007 0.00000 -0.00012 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S -0.00001 -0.00005 -0.00001 0.00000 0.00000 202 2S 0.00069 0.00020 0.00051 0.00013 -0.00002 203 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S -0.00001 -0.00004 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00004 0.00020 0.00000 -0.00006 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00281 27 4ZZ -0.00006 0.00073 28 4XY 0.00000 0.00000 0.00153 29 4XZ 0.00000 0.00000 0.00000 0.00050 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00143 31 3 C 1S -0.00013 0.00000 -0.00006 -0.00001 -0.00005 32 2S 0.00243 -0.00014 0.00080 0.00012 0.00070 33 2PX 0.00199 -0.00002 -0.00002 -0.00001 0.00050 34 2PY 0.00173 -0.00020 0.00049 0.00012 0.00061 35 2PZ 0.00148 -0.00005 0.00041 0.00004 0.00006 36 3S 0.00268 0.00015 0.00028 0.00002 0.00023 37 3PX 0.00095 -0.00001 0.00011 0.00005 0.00011 38 3PY 0.00031 0.00006 0.00005 -0.00001 0.00005 39 3PZ 0.00077 -0.00015 0.00012 0.00005 0.00023 40 4XX 0.00000 -0.00003 -0.00001 0.00000 0.00000 41 4YY -0.00004 -0.00006 0.00010 -0.00004 0.00008 42 4ZZ -0.00002 0.00002 -0.00001 0.00000 0.00000 43 4XY 0.00015 -0.00004 -0.00001 0.00000 0.00010 44 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00013 0.00000 0.00007 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00002 0.00000 0.00002 0.00000 0.00001 48 2PX -0.00001 0.00001 0.00002 0.00000 0.00001 49 2PY -0.00004 -0.00002 0.00010 0.00001 0.00004 50 2PZ 0.00002 0.00000 0.00000 0.00000 0.00000 51 3S -0.00056 -0.00009 -0.00001 0.00000 0.00001 52 3PX 0.00000 0.00008 0.00003 0.00000 0.00002 53 3PY -0.00051 -0.00012 0.00006 -0.00002 0.00002 54 3PZ 0.00015 -0.00004 0.00001 -0.00001 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00001 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 0.00008 0.00000 0.00002 0.00003 62 2S -0.00020 0.00073 0.00002 0.00005 -0.00012 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 -0.00001 0.00003 0.00000 0.00000 67 2S -0.00032 -0.00022 -0.00007 0.00000 0.00001 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00023 0.00001 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 78 3PY 0.00006 -0.00005 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 -0.00001 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00005 0.00001 0.00007 0.00001 92 2S 0.00012 0.00041 0.00003 0.00012 0.00004 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 -0.00001 0.00000 0.00001 0.00001 102 3PX -0.00004 0.00003 0.00000 0.00006 -0.00001 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ -0.00002 0.00001 0.00000 0.00002 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PX -0.00001 0.00002 0.00000 0.00000 0.00000 118 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00004 0.00001 0.00001 0.00000 0.00000 177 3PX -0.00005 -0.00004 0.00002 0.00004 0.00000 178 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00001 179 3PZ 0.00001 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00001 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05062 32 2S -0.01502 0.35316 33 2PX 0.00000 0.00000 0.40935 34 2PY 0.00000 0.00000 0.00000 0.28531 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.42340 36 3S -0.02743 0.20920 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07701 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.04049 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07673 40 4XX -0.00113 -0.00468 0.00000 0.00000 0.00000 41 4YY -0.00101 -0.00780 0.00000 0.00000 0.00000 42 4ZZ -0.00113 -0.00476 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 -0.00036 -0.00002 -0.00018 48 2PX 0.00000 -0.00028 -0.00046 -0.00033 -0.00037 49 2PY 0.00000 -0.00014 -0.00014 0.00000 -0.00010 50 2PZ 0.00000 -0.00005 -0.00031 -0.00019 -0.00004 51 3S 0.00006 -0.00075 -0.00278 0.00054 -0.00173 52 3PX 0.00014 -0.00184 -0.00154 -0.00183 -0.00179 53 3PY 0.00006 -0.00086 0.00007 -0.00076 0.00009 54 3PZ 0.00001 0.00040 -0.00078 -0.00081 0.00001 55 4XX 0.00000 0.00001 0.00006 0.00000 0.00003 56 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 57 4ZZ 0.00000 0.00001 0.00003 0.00002 0.00002 58 4XY 0.00000 0.00002 0.00005 0.00000 0.00004 59 4XZ 0.00000 0.00001 0.00005 0.00000 0.00003 60 4YZ 0.00000 0.00001 0.00003 0.00000 0.00001 61 5 H 1S -0.00200 0.03552 0.00299 0.00000 0.09761 62 2S -0.00142 0.02057 0.00236 0.00000 0.06020 63 3PX -0.00001 0.00012 0.00076 0.00000 0.00017 64 3PY 0.00000 0.00000 0.00000 0.00059 0.00000 65 3PZ -0.00023 0.00307 0.00017 0.00000 0.00280 66 6 H 1S -0.00198 0.03508 0.09069 0.00000 0.01052 67 2S -0.00150 0.02057 0.05588 0.00000 0.00775 68 3PX -0.00021 0.00283 0.00227 0.00000 0.00063 69 3PY 0.00000 0.00000 0.00000 0.00056 0.00000 70 3PZ -0.00003 0.00036 0.00058 0.00000 0.00050 71 7 O 1S 0.00000 -0.00001 -0.00012 -0.00034 -0.00008 72 2S -0.00001 -0.00011 0.00246 0.00694 0.00174 73 2PX -0.00004 0.00256 0.00037 0.01026 0.00201 74 2PY -0.00016 0.01090 0.01175 0.02138 0.00887 75 2PZ -0.00003 0.00186 0.00193 0.00837 -0.00024 76 3S 0.00079 -0.01273 0.00362 0.00758 0.00251 77 3PX -0.00034 0.00363 -0.00324 0.01105 0.00144 78 3PY -0.00274 0.02803 0.01734 0.02015 0.01312 79 3PZ -0.00022 0.00235 0.00137 0.01016 -0.00425 80 4XX 0.00000 -0.00010 -0.00015 -0.00032 0.00001 81 4YY -0.00013 0.00243 0.00199 0.00173 0.00148 82 4ZZ 0.00000 -0.00014 -0.00002 -0.00020 -0.00005 83 4XY -0.00006 0.00080 -0.00002 0.00049 0.00041 84 4XZ -0.00001 0.00012 -0.00001 0.00012 0.00004 85 4YZ -0.00005 0.00070 0.00050 0.00061 0.00006 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00017 0.00024 0.00015 0.00023 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00017 0.00024 0.00015 0.00023 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00003 0.00001 -0.00004 102 3PX 0.00001 -0.00026 -0.00020 0.00000 -0.00014 103 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 104 3PZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00000 0.00003 0.00001 -0.00004 117 3PX 0.00001 -0.00026 -0.00020 0.00000 -0.00014 118 3PY 0.00000 0.00000 -0.00001 0.00000 0.00001 119 3PZ 0.00000 -0.00003 -0.00002 0.00001 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00001 0.00003 0.00001 0.00000 132 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00001 0.00003 0.00001 0.00000 177 3PX 0.00000 0.00000 -0.00002 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 0.00001 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.22303 37 3PX 0.00000 0.05286 38 3PY 0.00000 0.00000 0.02611 39 3PZ 0.00000 0.00000 0.00000 0.05667 40 4XX -0.00213 0.00000 0.00000 0.00000 0.00262 41 4YY -0.00805 0.00000 0.00000 0.00000 -0.00024 42 4ZZ -0.00077 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00008 0.00021 0.00001 0.00011 0.00000 47 2S -0.00076 -0.00252 -0.00018 -0.00157 0.00003 48 2PX -0.00265 -0.00047 -0.00206 -0.00176 0.00012 49 2PY -0.00124 -0.00078 0.00000 -0.00061 -0.00001 50 2PZ 0.00003 -0.00202 -0.00097 -0.00004 0.00008 51 3S 0.00112 -0.00637 0.00088 -0.00221 0.00002 52 3PX -0.00475 0.00015 -0.00218 -0.00213 0.00036 53 3PY -0.00240 0.00019 -0.00022 -0.00041 0.00003 54 3PZ 0.00300 -0.00269 -0.00054 -0.00001 0.00016 55 4XX -0.00002 -0.00003 -0.00015 0.00039 -0.00001 56 4YY -0.00008 -0.00015 0.00002 -0.00011 0.00000 57 4ZZ 0.00008 0.00041 0.00007 -0.00004 0.00000 58 4XY 0.00006 0.00009 -0.00008 0.00004 0.00000 59 4XZ -0.00004 0.00008 -0.00005 -0.00002 0.00001 60 4YZ 0.00006 0.00004 -0.00004 0.00002 0.00000 61 5 H 1S 0.04339 0.00015 0.00000 0.04009 -0.00158 62 2S 0.03130 0.00008 0.00000 0.02807 -0.00506 63 3PX 0.00007 0.00045 0.00000 0.00003 0.00000 64 3PY 0.00000 0.00000 0.00022 0.00000 0.00000 65 3PZ 0.00135 0.00000 0.00000 0.00014 -0.00007 66 6 H 1S 0.03912 0.03993 0.00000 0.00171 0.00545 67 2S 0.02197 0.03247 0.00000 0.00071 0.00695 68 3PX 0.00120 0.00008 0.00000 0.00005 0.00005 69 3PY 0.00000 0.00000 0.00019 0.00000 0.00000 70 3PZ 0.00018 0.00010 0.00000 0.00035 0.00000 71 7 O 1S 0.00105 0.00013 -0.00013 0.00009 0.00001 72 2S -0.01600 -0.00164 0.00056 -0.00108 -0.00024 73 2PX 0.00173 -0.00006 0.00481 0.00239 -0.00007 74 2PY 0.00946 0.00481 0.00096 0.00372 0.00012 75 2PZ 0.00068 0.00214 0.00432 0.00263 0.00032 76 3S -0.05909 -0.00421 -0.00243 -0.00405 -0.00130 77 3PX 0.00191 0.00090 0.00633 0.00386 -0.00114 78 3PY 0.02207 0.00775 0.00002 0.00592 0.00043 79 3PZ -0.00105 0.00343 0.00637 0.00819 0.00130 80 4XX 0.00021 -0.00036 -0.00011 -0.00012 0.00003 81 4YY 0.00268 0.00095 0.00031 0.00077 0.00000 82 4ZZ 0.00015 -0.00001 0.00006 -0.00015 -0.00003 83 4XY 0.00028 0.00011 0.00005 0.00012 -0.00001 84 4XZ 0.00002 0.00005 -0.00001 0.00005 0.00000 85 4YZ 0.00023 0.00011 0.00005 0.00023 0.00000 86 8 H 1S 0.00011 0.00015 0.00016 0.00006 0.00000 87 2S 0.00109 0.00151 0.00096 0.00055 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00011 0.00015 0.00016 0.00006 0.00000 92 2S 0.00109 0.00151 0.00096 0.00055 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00002 -0.00004 0.00000 -0.00002 0.00000 98 2PX -0.00025 0.00051 0.00004 -0.00026 0.00000 99 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 100 2PZ -0.00002 0.00007 0.00000 0.00000 0.00000 101 3S 0.00000 0.00020 0.00011 0.00008 0.00002 102 3PX -0.00214 0.00231 0.00013 -0.00089 0.00006 103 3PY -0.00001 0.00009 -0.00004 0.00004 0.00000 104 3PZ -0.00030 0.00058 0.00006 -0.00001 0.00002 105 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00002 -0.00004 0.00000 -0.00002 0.00000 113 2PX -0.00025 0.00051 0.00004 -0.00026 0.00000 114 2PY 0.00000 0.00002 0.00000 0.00001 0.00000 115 2PZ -0.00002 0.00007 0.00000 0.00000 0.00000 116 3S 0.00000 0.00020 0.00011 0.00008 0.00002 117 3PX -0.00214 0.00231 0.00013 -0.00089 0.00006 118 3PY -0.00001 0.00009 -0.00004 0.00004 0.00000 119 3PZ -0.00030 0.00058 0.00006 -0.00001 0.00002 120 4XX 0.00000 0.00001 0.00000 0.00001 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00003 0.00001 0.00004 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 131 3S 0.00010 -0.00014 -0.00007 0.00001 -0.00001 132 3PX 0.00010 -0.00007 0.00025 0.00001 -0.00001 133 3PY -0.00001 -0.00019 0.00000 0.00000 -0.00001 134 3PZ 0.00000 0.00000 0.00000 0.00022 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00003 0.00002 0.00000 -0.00001 0.00000 147 3PX -0.00002 0.00001 0.00000 -0.00001 0.00000 148 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00003 0.00002 0.00000 -0.00001 0.00000 162 3PX -0.00002 0.00001 0.00000 -0.00001 0.00000 163 3PY 0.00001 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00003 0.00001 0.00004 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 176 3S 0.00010 -0.00014 -0.00007 0.00001 -0.00001 177 3PX 0.00010 -0.00007 0.00025 0.00001 -0.00001 178 3PY -0.00001 -0.00019 0.00000 0.00000 -0.00001 179 3PZ 0.00000 0.00000 0.00000 0.00022 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00002 -0.00003 -0.00004 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S -0.00001 0.00000 0.00001 -0.00004 0.00000 192 2S -0.00014 0.00001 0.00010 -0.00019 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00001 0.00000 0.00001 -0.00004 0.00000 197 2S -0.00014 0.00001 0.00010 -0.00019 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00002 -0.00003 -0.00004 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00322 42 4ZZ -0.00034 0.00278 43 4XY 0.00000 0.00000 0.00247 44 4XZ 0.00000 0.00000 0.00000 0.00116 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00238 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00001 0.00001 0.00000 0.00000 48 2PX -0.00005 0.00005 0.00001 0.00005 0.00002 49 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 2PZ -0.00003 0.00001 0.00002 0.00002 -0.00001 51 3S -0.00020 0.00018 0.00001 -0.00008 0.00001 52 3PX -0.00044 0.00026 -0.00011 0.00001 0.00001 53 3PY 0.00005 -0.00007 -0.00005 0.00001 -0.00004 54 3PZ -0.00026 0.00014 -0.00003 0.00002 -0.00002 55 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00142 0.00646 0.00000 0.00023 0.00000 62 2S -0.00303 0.00797 0.00000 0.00002 0.00000 63 3PX -0.00001 0.00001 0.00000 -0.00006 0.00000 64 3PY 0.00000 0.00000 0.00002 0.00000 -0.00003 65 3PZ -0.00004 0.00008 0.00000 0.00000 0.00000 66 6 H 1S -0.00135 -0.00172 0.00000 0.00133 0.00000 67 2S -0.00248 -0.00492 0.00000 0.00030 0.00000 68 3PX -0.00004 -0.00008 0.00000 0.00003 0.00000 69 3PY 0.00000 0.00000 -0.00005 0.00000 0.00003 70 3PZ -0.00002 0.00000 0.00000 -0.00004 0.00000 71 7 O 1S -0.00006 0.00001 -0.00004 -0.00001 -0.00003 72 2S 0.00172 -0.00021 0.00096 0.00022 0.00081 73 2PX 0.00141 0.00015 -0.00009 0.00003 0.00121 74 2PY -0.00035 -0.00009 0.00233 0.00097 0.00188 75 2PZ 0.00121 0.00007 0.00123 -0.00001 -0.00005 76 3S 0.00568 -0.00140 0.00085 0.00012 0.00067 77 3PX 0.00193 0.00093 0.00030 -0.00005 0.00087 78 3PY -0.00060 -0.00026 0.00108 0.00068 0.00087 79 3PZ 0.00187 -0.00111 0.00088 0.00013 0.00071 80 4XX -0.00011 -0.00002 0.00000 0.00000 -0.00004 81 4YY -0.00004 -0.00002 0.00015 0.00015 0.00013 82 4ZZ -0.00006 0.00002 -0.00004 0.00000 0.00000 83 4XY 0.00010 -0.00001 -0.00001 0.00000 0.00007 84 4XZ -0.00004 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00008 0.00000 0.00010 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 -0.00002 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 102 3PX 0.00001 -0.00002 -0.00001 0.00001 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 -0.00001 0.00000 0.00000 0.00000 117 3PX 0.00001 -0.00002 -0.00001 0.00001 0.00000 118 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 -0.00001 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05335 47 2S -0.01397 0.33486 48 2PX 0.00000 0.00000 0.34040 49 2PY 0.00000 0.00000 0.00000 0.42235 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.37902 51 3S -0.03285 0.22305 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08659 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06166 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.09834 55 4XX -0.00096 -0.00835 0.00000 0.00000 0.00000 56 4YY -0.00124 -0.00209 0.00000 0.00000 0.00000 57 4ZZ -0.00096 -0.00766 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 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00002 0.00019 0.00001 0.00015 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00017 0.00074 0.00003 -0.00002 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 -0.00006 -0.00046 -0.00005 -0.00020 72 2S -0.00001 0.00086 0.00859 0.00141 0.00385 73 2PX -0.00023 0.01237 0.02103 0.00671 0.01649 74 2PY -0.00004 0.00222 0.00645 -0.00060 0.00247 75 2PZ -0.00008 0.00348 0.01582 0.00225 0.00094 76 3S 0.00062 -0.00600 0.01333 -0.00300 0.00484 77 3PX -0.00231 0.02518 0.01649 0.00844 0.01805 78 3PY -0.00073 0.00668 0.01006 -0.00373 0.00425 79 3PZ -0.00077 0.00606 0.01673 0.00307 -0.00307 80 4XX -0.00009 0.00136 -0.00072 0.00098 0.00150 81 4YY -0.00001 0.00011 0.00060 0.00000 0.00030 82 4ZZ 0.00000 -0.00008 0.00012 0.00031 -0.00023 83 4XY -0.00008 0.00092 0.00112 0.00017 0.00096 84 4XZ -0.00012 0.00118 0.00078 0.00034 -0.00008 85 4YZ -0.00003 0.00028 0.00100 0.00012 0.00001 86 8 H 1S -0.00244 0.03919 0.00899 0.04442 0.04643 87 2S -0.00218 0.02507 0.00330 0.02584 0.03005 88 3PX -0.00003 0.00029 0.00064 0.00022 0.00058 89 3PY -0.00013 0.00146 0.00014 0.00002 0.00186 90 3PZ -0.00013 0.00145 0.00052 0.00181 -0.00003 91 9 H 1S 0.00000 -0.00016 -0.00001 -0.00039 0.00000 92 2S 0.00020 -0.00326 -0.00026 -0.00562 -0.00041 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00001 0.00000 0.00004 0.00001 95 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00003 99 2PY 0.00000 0.00000 0.00000 0.00000 -0.00001 100 2PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00003 101 3S 0.00000 0.00001 -0.00015 -0.00013 -0.00032 102 3PX 0.00001 -0.00032 -0.00020 0.00015 -0.00158 103 3PY 0.00000 -0.00002 -0.00024 0.00001 -0.00061 104 3PZ 0.00001 -0.00031 -0.00098 0.00000 -0.00156 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00001 -0.00002 0.00000 -0.00005 113 2PX 0.00000 -0.00002 -0.00001 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 -0.00004 -0.00006 0.00000 -0.00010 116 3S 0.00001 -0.00018 0.00016 0.00000 -0.00007 117 3PX 0.00003 -0.00061 -0.00020 0.00000 -0.00079 118 3PY 0.00000 0.00000 0.00000 0.00015 0.00000 119 3PZ 0.00006 -0.00119 -0.00070 0.00000 -0.00149 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00001 0.00000 0.00002 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00021 0.00016 -0.00004 0.00026 128 2PX -0.00001 0.00043 0.00303 0.00045 0.00287 129 2PY 0.00000 0.00006 0.00065 -0.00002 0.00038 130 2PZ 0.00000 0.00023 0.00206 0.00019 0.00123 131 3S 0.00008 -0.00012 0.00099 0.00008 0.00336 132 3PX 0.00005 0.00000 0.00620 0.00101 0.00873 133 3PY -0.00003 0.00053 0.00142 -0.00007 0.00162 134 3PZ -0.00016 0.00147 0.00745 0.00144 0.00192 135 4XX 0.00000 0.00004 0.00007 0.00003 0.00012 136 4YY 0.00000 -0.00001 -0.00002 0.00000 -0.00001 137 4ZZ 0.00000 0.00001 0.00004 0.00002 -0.00002 138 4XY 0.00000 0.00001 0.00005 0.00000 0.00005 139 4XZ 0.00000 0.00008 0.00021 0.00006 0.00007 140 4YZ 0.00000 0.00001 0.00005 0.00000 0.00003 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00001 -0.00005 0.00000 0.00000 143 2PX 0.00000 -0.00004 -0.00015 0.00000 -0.00001 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 146 3S 0.00004 -0.00081 -0.00103 -0.00003 -0.00011 147 3PX 0.00010 -0.00146 -0.00039 -0.00003 -0.00023 148 3PY 0.00000 0.00001 0.00007 -0.00016 0.00000 149 3PZ 0.00000 -0.00006 0.00001 0.00000 -0.00021 150 4XX 0.00000 0.00000 0.00003 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00002 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00005 -0.00094 0.00007 -0.00011 162 3PX 0.00000 0.00004 -0.00038 -0.00001 -0.00003 163 3PY 0.00000 0.00000 -0.00007 -0.00003 0.00002 164 3PZ 0.00000 0.00001 0.00008 0.00001 -0.00008 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 -0.00001 0.00000 -0.00001 173 2PX 0.00000 -0.00001 0.00000 -0.00002 -0.00001 174 2PY 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 175 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 176 3S 0.00000 -0.00017 0.00010 -0.00018 -0.00009 177 3PX 0.00001 -0.00026 -0.00022 -0.00063 -0.00058 178 3PY 0.00000 -0.00018 0.00045 0.00006 0.00027 179 3PZ 0.00001 -0.00023 -0.00001 -0.00071 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 16 H 1S 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 187 2S 0.00002 -0.00038 -0.00089 -0.00098 -0.00045 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00002 0.00003 0.00000 0.00013 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00002 0.00000 0.00008 0.00001 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00002 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00004 0.00009 -0.00003 -0.00002 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00003 0.00016 0.00001 0.00002 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000 222 2S 0.00001 -0.00020 -0.00074 -0.00001 0.00020 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.31153 52 3PX 0.00000 0.09523 53 3PY 0.00000 0.00000 0.04945 54 3PZ 0.00000 0.00000 0.00000 0.09873 55 4XX -0.00613 0.00000 0.00000 0.00000 0.00283 56 4YY -0.00131 0.00000 0.00000 0.00000 -0.00029 57 4ZZ -0.00536 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 0.00019 0.00012 -0.00008 0.00019 0.00000 62 2S 0.00137 0.00100 -0.00027 0.00085 0.00008 63 3PX -0.00001 0.00000 0.00000 -0.00001 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00007 0.00026 -0.00002 0.00002 0.00000 67 2S -0.00009 0.00321 0.00024 -0.00055 -0.00010 68 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00142 0.00027 -0.00027 0.00042 -0.00006 72 2S -0.02121 -0.00464 0.00288 -0.00501 0.00150 73 2PX 0.00443 0.00126 0.00099 0.00376 -0.00066 74 2PY 0.00325 -0.00030 0.00491 0.00027 0.00110 75 2PZ 0.00438 0.00746 0.00079 -0.00146 0.00373 76 3S -0.06858 -0.00765 0.00299 -0.01315 0.00246 77 3PX 0.00335 -0.00053 0.00072 0.00261 -0.00153 78 3PY 0.00888 -0.00073 0.01263 0.00070 0.00168 79 3PZ 0.01064 0.00915 0.00166 -0.00763 0.00591 80 4XX 0.00204 -0.00104 0.00050 0.00120 -0.00006 81 4YY 0.00072 -0.00003 -0.00026 0.00028 0.00011 82 4ZZ 0.00039 0.00106 0.00008 -0.00042 -0.00002 83 4XY 0.00024 0.00002 0.00020 0.00008 -0.00003 84 4XZ 0.00032 0.00002 0.00001 0.00013 0.00004 85 4YZ 0.00011 0.00019 0.00008 0.00001 0.00015 86 8 H 1S 0.04980 0.00392 0.01103 0.02086 -0.00155 87 2S 0.03220 -0.00013 0.00791 0.02367 -0.00289 88 3PX 0.00006 0.00055 -0.00003 0.00018 0.00000 89 3PY 0.00069 0.00000 0.00005 0.00038 -0.00007 90 3PZ 0.00082 0.00017 0.00028 0.00012 -0.00001 91 9 H 1S -0.00372 -0.00008 -0.00395 0.00002 0.00000 92 2S -0.01308 -0.00017 -0.00960 -0.00021 0.00025 93 3PX -0.00001 0.00004 0.00000 0.00001 0.00000 94 3PY -0.00002 -0.00001 0.00008 0.00007 0.00000 95 3PZ -0.00002 0.00001 -0.00006 0.00002 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 97 2S -0.00027 -0.00001 -0.00017 -0.00032 0.00000 98 2PX -0.00027 -0.00021 0.00039 -0.00111 0.00000 99 2PY -0.00007 -0.00024 0.00006 -0.00015 0.00000 100 2PZ -0.00078 -0.00062 -0.00006 -0.00151 0.00000 101 3S -0.00126 -0.00076 -0.00062 -0.00135 -0.00001 102 3PX -0.00211 0.00034 0.00164 -0.00576 -0.00002 103 3PY -0.00068 -0.00120 0.00007 -0.00173 -0.00001 104 3PZ -0.00297 -0.00386 0.00124 -0.00523 -0.00003 105 4XX 0.00001 0.00000 0.00000 0.00001 0.00000 106 4YY 0.00001 -0.00001 0.00001 0.00000 0.00000 107 4ZZ -0.00001 0.00001 -0.00002 0.00002 0.00000 108 4XY 0.00000 0.00000 0.00000 -0.00001 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 110 4YZ 0.00001 -0.00002 0.00001 0.00002 0.00000 111 11 C 1S 0.00002 0.00002 0.00000 0.00008 0.00000 112 2S 0.00014 -0.00074 0.00000 -0.00069 0.00000 113 2PX -0.00040 -0.00014 0.00000 -0.00067 0.00000 114 2PY 0.00000 0.00000 -0.00004 0.00000 0.00000 115 2PZ 0.00036 -0.00210 0.00000 -0.00015 0.00000 116 3S 0.00055 0.00078 0.00000 0.00001 -0.00005 117 3PX -0.00220 0.00032 0.00000 -0.00349 0.00002 118 3PY 0.00000 0.00000 -0.00007 0.00000 0.00000 119 3PZ -0.00274 -0.00344 -0.00001 -0.00318 -0.00010 120 4XX -0.00001 0.00000 0.00000 -0.00007 0.00000 121 4YY -0.00004 -0.00004 0.00000 -0.00008 0.00000 122 4ZZ 0.00012 0.00018 0.00000 0.00032 0.00000 123 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 124 4XZ 0.00003 0.00002 0.00000 0.00013 0.00000 125 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 126 12 C 1S 0.00023 0.00012 0.00002 0.00004 0.00000 127 2S -0.00004 -0.00177 -0.00067 0.00120 0.00005 128 2PX 0.00514 0.00479 0.00192 0.00985 0.00008 129 2PY 0.00178 0.00179 0.00047 0.00136 0.00004 130 2PZ 0.00059 0.00756 0.00157 0.00119 0.00017 131 3S 0.00549 -0.00031 -0.00023 0.00720 0.00083 132 3PX 0.00775 0.00476 0.00333 0.01443 0.00047 133 3PY 0.00290 0.00187 0.00003 0.00253 0.00027 134 3PZ 0.00533 0.01275 0.00272 -0.00059 0.00080 135 4XX 0.00024 0.00041 0.00015 0.00035 0.00000 136 4YY -0.00021 -0.00026 0.00000 -0.00013 0.00000 137 4ZZ 0.00012 0.00028 -0.00003 -0.00001 0.00000 138 4XY 0.00006 0.00004 0.00000 0.00009 0.00000 139 4XZ 0.00024 0.00028 0.00009 0.00009 -0.00001 140 4YZ 0.00002 0.00011 -0.00002 0.00001 0.00000 141 13 C 1S 0.00002 0.00008 0.00000 0.00000 0.00000 142 2S -0.00058 -0.00080 -0.00002 -0.00015 0.00000 143 2PX -0.00150 -0.00060 -0.00008 -0.00046 0.00002 144 2PY 0.00001 -0.00001 -0.00006 0.00000 0.00000 145 2PZ -0.00014 -0.00003 -0.00001 -0.00008 0.00000 146 3S -0.00366 -0.00414 -0.00008 -0.00073 0.00000 147 3PX -0.00550 -0.00005 -0.00012 -0.00095 0.00013 148 3PY 0.00012 0.00013 -0.00035 0.00001 0.00000 149 3PZ -0.00024 -0.00001 -0.00001 -0.00081 0.00004 150 4XX 0.00020 0.00047 0.00001 0.00009 0.00000 151 4YY -0.00003 -0.00011 0.00000 -0.00001 0.00000 152 4ZZ -0.00003 -0.00013 0.00000 -0.00001 0.00000 153 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 154 4XZ 0.00001 0.00002 0.00000 -0.00002 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 157 2S -0.00011 -0.00057 0.00005 -0.00005 0.00000 158 2PX -0.00027 -0.00084 -0.00010 -0.00007 0.00000 159 2PY -0.00007 -0.00007 -0.00002 -0.00004 0.00000 160 2PZ 0.00003 0.00007 -0.00002 -0.00005 0.00000 161 3S -0.00154 -0.00531 0.00096 -0.00070 -0.00002 162 3PX -0.00024 -0.00136 -0.00004 -0.00013 0.00002 163 3PY -0.00058 0.00029 -0.00012 -0.00003 0.00001 164 3PZ 0.00016 0.00033 -0.00007 -0.00045 0.00000 165 4XX 0.00000 0.00003 0.00000 0.00001 0.00000 166 4YY 0.00000 -0.00002 0.00001 0.00000 0.00000 167 4ZZ 0.00000 0.00001 -0.00001 0.00000 0.00000 168 4XY -0.00001 0.00002 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00000 -0.00001 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 172 2S -0.00041 -0.00034 -0.00023 -0.00047 0.00000 173 2PX -0.00024 0.00001 0.00000 -0.00020 0.00000 174 2PY -0.00099 -0.00020 -0.00064 -0.00023 0.00000 175 2PZ 0.00003 -0.00045 0.00036 0.00004 0.00000 176 3S -0.00191 0.00009 -0.00134 -0.00060 0.00001 177 3PX -0.00132 -0.00049 0.00092 -0.00175 -0.00002 178 3PY -0.00129 0.00096 -0.00043 0.00060 0.00003 179 3PZ -0.00060 -0.00084 -0.00021 -0.00004 0.00001 180 4XX -0.00001 -0.00002 0.00002 0.00001 0.00000 181 4YY 0.00004 -0.00001 0.00004 -0.00001 0.00000 182 4ZZ 0.00001 0.00007 -0.00006 0.00003 0.00000 183 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 184 4XZ 0.00002 0.00004 -0.00003 0.00002 0.00000 185 4YZ 0.00001 0.00001 0.00001 0.00001 0.00000 186 16 H 1S -0.00091 -0.00094 0.00045 -0.00032 0.00000 187 2S -0.00554 -0.00371 0.00107 -0.00192 -0.00006 188 3PX 0.00003 0.00003 0.00003 0.00005 0.00000 189 3PY -0.00001 0.00000 0.00001 0.00002 0.00000 190 3PZ 0.00000 0.00003 0.00002 0.00000 0.00000 191 17 H 1S -0.00002 0.00004 0.00002 -0.00005 0.00000 192 2S -0.00032 0.00047 0.00021 -0.00006 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 196 18 H 1S 0.00001 0.00000 0.00001 0.00001 0.00000 197 2S 0.00020 -0.00005 0.00018 0.00020 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00003 0.00000 0.00005 -0.00001 0.00000 202 2S 0.00071 0.00004 0.00078 0.00003 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00004 0.00036 0.00003 0.00006 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00003 0.00003 -0.00005 -0.00001 0.00000 212 2S 0.00055 0.00093 -0.00069 -0.00018 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00002 0.00003 0.00001 0.00001 0.00000 217 2S 0.00069 0.00133 0.00014 0.00037 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00052 -0.00054 -0.00016 0.00011 0.00000 222 2S -0.00278 -0.00228 -0.00067 0.00066 -0.00005 223 3PX 0.00000 0.00001 0.00000 0.00001 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00132 57 4ZZ -0.00004 0.00154 58 4XY 0.00000 0.00000 0.00148 59 4XZ 0.00000 0.00000 0.00000 0.00154 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00012 -0.00001 -0.00005 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00001 0.00003 0.00000 0.00001 -0.00001 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 -0.00005 -0.00006 -0.00002 72 2S -0.00018 -0.00002 0.00097 0.00126 0.00042 73 2PX -0.00049 0.00086 0.00070 0.00312 0.00093 74 2PY 0.00015 0.00010 0.00023 0.00095 0.00011 75 2PZ -0.00028 -0.00025 0.00102 -0.00018 -0.00002 76 3S -0.00006 -0.00008 0.00118 0.00098 0.00060 77 3PX -0.00145 0.00275 0.00015 0.00123 0.00058 78 3PY -0.00054 0.00020 0.00073 0.00068 0.00037 79 3PZ -0.00094 -0.00159 0.00063 0.00019 0.00004 80 4XX -0.00002 0.00004 0.00004 0.00005 0.00001 81 4YY -0.00003 0.00001 0.00002 0.00007 0.00001 82 4ZZ 0.00001 -0.00001 -0.00001 -0.00001 0.00000 83 4XY 0.00001 0.00001 -0.00001 0.00014 -0.00003 84 4XZ -0.00003 -0.00001 0.00004 0.00003 0.00000 85 4YZ 0.00000 -0.00002 -0.00002 -0.00001 0.00000 86 8 H 1S -0.00073 0.00042 0.00068 0.00033 0.00278 87 2S -0.00058 0.00164 0.00015 0.00008 0.00055 88 3PX -0.00002 0.00000 0.00000 -0.00004 -0.00001 89 3PY 0.00000 -0.00004 0.00001 0.00000 0.00003 90 3PZ -0.00007 -0.00001 -0.00001 0.00001 0.00004 91 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00003 92 2S -0.00027 0.00024 0.00001 0.00001 0.00019 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00001 0.00000 -0.00001 0.00000 102 3PX 0.00000 0.00006 0.00000 0.00000 -0.00001 103 3PY 0.00001 0.00000 0.00000 -0.00001 0.00001 104 3PZ -0.00002 0.00007 0.00000 -0.00001 -0.00002 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00001 0.00000 0.00001 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00001 0.00000 0.00001 0.00000 116 3S 0.00000 0.00012 0.00000 -0.00001 0.00000 117 3PX -0.00004 0.00016 0.00000 0.00004 0.00000 118 3PY 0.00000 0.00000 -0.00001 0.00000 -0.00003 119 3PZ -0.00003 0.00029 0.00000 0.00008 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S -0.00001 0.00000 0.00002 0.00007 0.00002 128 2PX -0.00003 0.00000 0.00003 0.00023 0.00002 129 2PY 0.00000 0.00000 0.00000 0.00005 0.00000 130 2PZ -0.00002 -0.00003 0.00003 0.00010 0.00001 131 3S -0.00022 -0.00030 0.00000 0.00024 0.00003 132 3PX -0.00024 0.00000 0.00004 0.00032 0.00010 133 3PY -0.00006 -0.00014 0.00005 0.00010 0.00001 134 3PZ -0.00026 -0.00015 0.00006 0.00010 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00003 0.00000 0.00001 0.00000 147 3PX 0.00002 -0.00001 0.00000 0.00001 0.00000 148 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 149 3PZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00001 -0.00001 -0.00001 0.00000 162 3PX -0.00002 0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 -0.00001 0.00001 0.00001 0.00003 177 3PX 0.00002 0.00000 0.00005 -0.00002 0.00008 178 3PY 0.00001 -0.00003 0.00003 0.00002 0.00003 179 3PZ 0.00001 -0.00001 0.00006 -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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00012 -0.00002 0.00001 -0.00001 0.00003 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00001 0.00001 0.00000 0.00003 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.22668 62 2S 0.12127 0.18669 63 3PX 0.00000 0.00000 0.00013 64 3PY 0.00000 0.00000 0.00000 0.00008 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 66 6 H 1S -0.00057 -0.01046 0.00003 0.00000 0.00001 67 2S -0.01063 -0.03999 0.00012 0.00000 -0.00011 68 3PX 0.00000 -0.00012 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00004 0.00016 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00004 0.00000 0.00000 0.00000 72 2S -0.00004 -0.00056 0.00000 0.00000 0.00000 73 2PX 0.00002 0.00079 0.00000 0.00000 0.00000 74 2PY -0.00003 -0.00107 0.00000 0.00000 0.00000 75 2PZ -0.00024 -0.00659 0.00000 0.00001 0.00000 76 3S -0.00168 -0.00418 0.00001 0.00000 -0.00001 77 3PX 0.00058 0.00382 0.00000 -0.00001 0.00002 78 3PY -0.00057 -0.00374 0.00002 0.00004 0.00007 79 3PZ -0.00573 -0.02608 0.00004 0.00015 -0.00002 80 4XX -0.00001 -0.00023 0.00000 0.00000 0.00000 81 4YY 0.00000 -0.00020 0.00000 0.00000 0.00000 82 4ZZ 0.00008 0.00073 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00002 0.00000 0.00000 0.00000 84 4XZ 0.00002 0.00005 0.00000 0.00000 0.00000 85 4YZ 0.00003 -0.00012 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00033 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00033 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00051 0.00000 0.00000 0.00000 99 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S -0.00014 -0.00183 0.00000 0.00000 0.00000 102 3PX -0.00045 0.00120 0.00005 0.00000 0.00000 103 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 104 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00051 0.00000 0.00000 0.00000 114 2PY 0.00000 -0.00004 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S -0.00014 -0.00183 0.00000 0.00000 0.00000 117 3PX -0.00045 0.00120 0.00005 0.00000 0.00000 118 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 119 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 130 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 131 3S 0.00002 0.00065 0.00000 0.00000 0.00000 132 3PX 0.00001 0.00049 0.00000 0.00000 0.00000 133 3PY 0.00002 0.00042 0.00000 0.00000 0.00000 134 3PZ -0.00001 -0.00027 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 176 3S 0.00002 0.00065 0.00000 0.00000 0.00000 177 3PX 0.00001 0.00049 0.00000 0.00000 0.00000 178 3PY 0.00002 0.00042 0.00000 0.00000 0.00000 179 3PZ -0.00001 -0.00027 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 192 2S 0.00003 0.00090 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00013 0.00000 0.00000 0.00000 197 2S 0.00003 0.00090 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 6 H 1S 0.22720 67 2S 0.12154 0.18118 68 3PX 0.00000 0.00000 0.00046 69 3PY 0.00000 0.00000 0.00000 0.00007 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 71 7 O 1S 0.00000 0.00005 0.00000 0.00000 0.00000 72 2S -0.00005 -0.00100 0.00000 0.00000 0.00000 73 2PX -0.00021 -0.00514 0.00000 0.00001 0.00000 74 2PY -0.00004 -0.00127 0.00000 0.00000 0.00000 75 2PZ 0.00002 0.00057 0.00000 0.00000 0.00000 76 3S -0.00171 -0.00279 0.00000 0.00000 0.00001 77 3PX -0.00474 -0.02011 0.00002 0.00014 0.00001 78 3PY -0.00059 -0.00398 0.00008 0.00004 0.00001 79 3PZ 0.00045 0.00266 0.00001 -0.00001 0.00000 80 4XX 0.00010 0.00076 0.00000 0.00000 0.00000 81 4YY 0.00000 -0.00032 0.00000 0.00000 0.00000 82 4ZZ -0.00001 -0.00022 0.00000 0.00000 0.00000 83 4XY 0.00003 -0.00007 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00006 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00006 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00003 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00032 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00007 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00003 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00032 0.00000 0.00000 0.00000 118 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 119 3PZ 0.00000 0.00007 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 -0.00005 0.00000 0.00000 0.00000 132 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 133 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 134 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 -0.00005 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 178 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 O 1S 2.07632 72 2S -0.04168 0.50195 73 2PX 0.00000 0.00000 0.62786 74 2PY 0.00000 0.00000 0.00000 0.65630 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.73493 76 3S -0.04221 0.46221 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.19649 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.21280 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.24647 80 4XX -0.00051 -0.00139 0.00000 0.00000 0.00000 81 4YY -0.00042 -0.00477 0.00000 0.00000 0.00000 82 4ZZ -0.00043 -0.00416 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.00007 -0.00004 -0.00001 -0.00014 87 2S 0.00015 -0.00220 -0.00054 -0.00015 -0.00320 88 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00002 0.00007 0.00013 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00002 0.00001 0.00000 0.00000 102 3PX 0.00000 -0.00001 0.00006 -0.00002 0.00010 103 3PY 0.00000 0.00001 0.00000 -0.00001 0.00000 104 3PZ 0.00000 0.00002 0.00005 0.00000 0.00002 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 -0.00010 0.00019 0.00001 0.00029 117 3PX 0.00000 -0.00008 -0.00019 -0.00004 0.00009 118 3PY 0.00000 0.00000 -0.00002 -0.00001 -0.00003 119 3PZ 0.00001 -0.00012 0.00018 -0.00003 0.00032 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 -0.00003 0.00000 -0.00001 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00010 -0.00085 -0.00003 -0.00029 132 3PX 0.00000 -0.00009 -0.00192 0.00004 -0.00035 133 3PY 0.00000 0.00004 -0.00011 -0.00005 -0.00004 134 3PZ 0.00001 -0.00009 -0.00038 -0.00001 0.00022 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00001 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00001 -0.00001 0.00000 0.00000 177 3PX 0.00000 0.00001 0.00002 0.00001 0.00000 178 3PY 0.00000 -0.00001 -0.00002 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00009 0.00002 0.00009 0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00001 0.00000 0.00000 0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00001 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3S 0.77961 77 3PX 0.00000 0.25487 78 3PY 0.00000 0.00000 0.27597 79 3PZ 0.00000 0.00000 0.00000 0.33667 80 4XX -0.00272 0.00000 0.00000 0.00000 0.00096 81 4YY -0.01255 0.00000 0.00000 0.00000 -0.00009 82 4ZZ -0.00611 0.00000 0.00000 0.00000 0.00001 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00277 -0.00004 -0.00014 -0.00275 0.00004 87 2S -0.01196 0.00120 -0.00041 -0.01180 0.00007 88 3PX 0.00003 0.00011 -0.00001 0.00004 0.00000 89 3PY 0.00000 -0.00001 -0.00002 -0.00001 0.00000 90 3PZ -0.00002 0.00003 0.00000 0.00009 0.00000 91 9 H 1S 0.00001 0.00002 0.00003 0.00000 0.00000 92 2S 0.00005 0.00061 0.00116 -0.00002 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00001 0.00000 0.00000 0.00000 98 2PX -0.00001 0.00004 -0.00002 0.00006 0.00000 99 2PY 0.00000 0.00000 -0.00001 0.00001 0.00000 100 2PZ 0.00000 0.00003 0.00000 0.00001 0.00000 101 3S 0.00017 0.00010 0.00008 0.00000 0.00000 102 3PX -0.00009 0.00073 -0.00036 0.00116 -0.00002 103 3PY -0.00001 0.00007 -0.00006 0.00006 0.00000 104 3PZ 0.00012 0.00048 -0.00003 0.00020 -0.00001 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00004 -0.00012 0.00000 -0.00008 0.00000 113 2PX -0.00015 -0.00029 -0.00004 -0.00007 0.00000 114 2PY 0.00000 0.00000 -0.00001 -0.00001 0.00000 115 2PZ -0.00011 -0.00020 -0.00003 0.00003 0.00000 116 3S -0.00052 0.00163 0.00006 0.00202 0.00001 117 3PX -0.00087 -0.00079 -0.00039 0.00103 -0.00001 118 3PY 0.00001 -0.00007 -0.00006 -0.00015 0.00000 119 3PZ -0.00065 0.00122 -0.00021 0.00140 0.00000 120 4XX 0.00001 0.00003 0.00000 0.00002 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ -0.00001 -0.00004 0.00000 -0.00003 0.00000 123 4XY 0.00000 -0.00001 0.00000 -0.00001 0.00000 124 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 127 2S -0.00010 -0.00044 0.00000 -0.00006 0.00000 128 2PX -0.00062 -0.00254 0.00000 -0.00048 0.00001 129 2PY 0.00000 -0.00005 -0.00002 -0.00001 0.00000 130 2PZ -0.00001 -0.00023 0.00000 0.00011 0.00000 131 3S -0.00069 -0.00663 -0.00017 -0.00190 -0.00001 132 3PX -0.00200 -0.01000 0.00021 -0.00197 0.00021 133 3PY 0.00009 -0.00061 -0.00035 -0.00017 0.00000 134 3PZ -0.00065 -0.00201 -0.00006 0.00196 0.00003 135 4XX 0.00000 0.00012 0.00000 0.00002 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 138 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00002 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00006 0.00022 -0.00003 -0.00003 0.00000 147 3PX 0.00023 0.00018 -0.00004 -0.00003 -0.00001 148 3PY 0.00002 0.00005 0.00001 0.00000 0.00000 149 3PZ 0.00000 0.00006 0.00000 0.00010 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00010 0.00001 -0.00001 0.00000 162 3PX 0.00001 0.00003 0.00004 0.00000 0.00000 163 3PY 0.00001 0.00003 0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 -0.00009 -0.00004 -0.00008 -0.00002 0.00000 177 3PX 0.00005 0.00027 0.00008 0.00003 0.00000 178 3PY -0.00009 -0.00023 0.00002 -0.00006 0.00000 179 3PZ -0.00002 0.00002 0.00001 0.00003 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 16 H 1S -0.00001 -0.00005 -0.00001 0.00000 0.00000 187 2S 0.00069 0.00020 0.00052 0.00013 -0.00002 188 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 -0.00001 0.00000 -0.00004 0.00000 192 2S 0.00027 0.00007 0.00000 -0.00012 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S -0.00001 -0.00002 0.00001 -0.00003 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S -0.00001 -0.00004 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00004 0.00020 0.00000 -0.00006 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YY 0.00281 82 4ZZ -0.00006 0.00073 83 4XY 0.00000 0.00000 0.00153 84 4XZ 0.00000 0.00000 0.00000 0.00050 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00143 86 8 H 1S 0.00000 0.00005 0.00001 0.00007 0.00001 87 2S 0.00012 0.00041 0.00003 0.00012 0.00004 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 -0.00001 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX -0.00001 0.00002 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 -0.00001 0.00000 0.00001 0.00001 117 3PX -0.00004 0.00003 0.00000 0.00006 -0.00001 118 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PZ -0.00002 0.00001 0.00000 0.00002 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00004 0.00001 0.00001 0.00000 0.00000 132 3PX -0.00005 -0.00004 0.00002 0.00004 0.00000 133 3PY 0.00000 0.00000 -0.00002 0.00000 -0.00001 134 3PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8 H 1S 0.22076 87 2S 0.11040 0.14967 88 3PX 0.00000 0.00000 0.00022 89 3PY 0.00000 0.00000 0.00000 0.00031 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 91 9 H 1S 0.00000 -0.00015 0.00000 0.00000 0.00000 92 2S -0.00015 -0.00125 0.00000 -0.00001 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 101 3S 0.00001 0.00020 0.00000 0.00000 0.00000 102 3PX 0.00001 0.00026 0.00000 0.00000 0.00000 103 3PY 0.00001 0.00033 0.00000 0.00000 0.00000 104 3PZ 0.00002 0.00051 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00007 0.00000 0.00000 0.00000 113 2PX 0.00000 -0.00008 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 116 3S 0.00002 0.00035 0.00000 0.00000 0.00000 117 3PX -0.00006 -0.00053 0.00000 0.00000 0.00000 118 3PY 0.00004 0.00033 0.00000 0.00000 0.00000 119 3PZ -0.00004 0.00005 0.00000 0.00000 -0.00001 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00007 0.00000 0.00000 0.00000 127 2S -0.00004 -0.00103 0.00000 0.00000 0.00000 128 2PX -0.00006 -0.00190 0.00000 0.00000 0.00001 129 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 130 2PZ -0.00013 -0.00346 0.00001 0.00000 0.00001 131 3S -0.00135 -0.00753 0.00002 0.00000 0.00003 132 3PX -0.00164 -0.00783 0.00003 0.00000 0.00009 133 3PY 0.00004 0.00015 0.00000 0.00000 0.00000 134 3PZ -0.00098 -0.00846 0.00011 0.00000 0.00014 135 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 136 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 137 4ZZ 0.00001 0.00023 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00001 0.00007 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00024 0.00000 0.00000 0.00000 143 2PX -0.00002 -0.00011 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00021 0.00000 0.00000 0.00000 146 3S -0.00045 -0.00204 0.00000 0.00000 -0.00001 147 3PX -0.00032 0.00027 0.00001 0.00000 -0.00001 148 3PY -0.00009 0.00004 0.00000 0.00000 0.00000 149 3PZ -0.00029 -0.00039 0.00002 0.00000 0.00000 150 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00006 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00003 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 161 3S 0.00002 0.00067 0.00000 0.00000 0.00000 162 3PX -0.00001 -0.00015 0.00000 0.00000 0.00000 163 3PY 0.00000 -0.00010 0.00000 0.00000 0.00000 164 3PZ -0.00002 -0.00023 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00002 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 176 3S 0.00001 0.00026 0.00000 0.00000 0.00000 177 3PX 0.00004 0.00072 0.00000 0.00000 0.00000 178 3PY -0.00001 0.00003 0.00000 0.00000 0.00000 179 3PZ 0.00004 0.00089 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 16 H 1S -0.00001 -0.00031 0.00000 0.00000 0.00000 187 2S -0.00040 -0.00039 0.00000 0.00001 -0.00002 188 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 189 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 190 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00001 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00002 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 212 2S -0.00001 -0.00053 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 217 2S 0.00001 -0.00032 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00079 0.00000 0.00000 0.00000 222 2S 0.00059 0.00670 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.22076 92 2S 0.11040 0.14967 93 3PX 0.00000 0.00000 0.00022 94 3PY 0.00000 0.00000 0.00000 0.00031 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00007 0.00000 0.00000 0.00000 98 2PX 0.00000 -0.00008 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00005 0.00000 0.00000 0.00000 101 3S 0.00002 0.00035 0.00000 0.00000 0.00000 102 3PX -0.00006 -0.00053 0.00000 0.00000 0.00000 103 3PY 0.00004 0.00033 0.00000 0.00000 0.00000 104 3PZ -0.00004 0.00005 0.00000 0.00000 -0.00001 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 116 3S 0.00001 0.00020 0.00000 0.00000 0.00000 117 3PX 0.00001 0.00026 0.00000 0.00000 0.00000 118 3PY 0.00001 0.00033 0.00000 0.00000 0.00000 119 3PZ 0.00002 0.00051 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00002 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00005 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00006 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00009 0.00000 0.00000 0.00000 131 3S 0.00001 0.00026 0.00000 0.00000 0.00000 132 3PX 0.00004 0.00072 0.00000 0.00000 0.00000 133 3PY -0.00001 0.00003 0.00000 0.00000 0.00000 134 3PZ 0.00004 0.00089 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00003 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 144 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 146 3S 0.00002 0.00067 0.00000 0.00000 0.00000 147 3PX -0.00001 -0.00015 0.00000 0.00000 0.00000 148 3PY 0.00000 -0.00010 0.00000 0.00000 0.00000 149 3PZ -0.00002 -0.00023 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00024 0.00000 0.00000 0.00000 158 2PX -0.00002 -0.00011 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00021 0.00000 0.00000 0.00000 161 3S -0.00045 -0.00204 0.00000 0.00000 -0.00001 162 3PX -0.00032 0.00027 0.00001 0.00000 -0.00001 163 3PY -0.00009 0.00004 0.00000 0.00000 0.00000 164 3PZ -0.00029 -0.00039 0.00002 0.00000 0.00000 165 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00006 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00007 0.00000 0.00000 0.00000 172 2S -0.00004 -0.00103 0.00000 0.00000 0.00000 173 2PX -0.00006 -0.00190 0.00000 0.00000 0.00001 174 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 175 2PZ -0.00013 -0.00346 0.00001 0.00000 0.00001 176 3S -0.00135 -0.00753 0.00002 0.00000 0.00003 177 3PX -0.00164 -0.00783 0.00003 0.00000 0.00009 178 3PY 0.00004 0.00015 0.00000 0.00000 0.00000 179 3PZ -0.00098 -0.00846 0.00011 0.00000 0.00014 180 4XX 0.00000 -0.00007 0.00000 0.00000 0.00000 181 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 182 4ZZ 0.00001 0.00023 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00001 0.00007 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00006 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00001 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00017 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S -0.00001 -0.00031 0.00000 0.00000 0.00000 202 2S -0.00040 -0.00039 0.00000 0.00001 -0.00002 203 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 204 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 205 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 207 2S 0.00001 -0.00032 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00079 0.00000 0.00000 0.00000 212 2S 0.00059 0.00670 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00002 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 222 2S -0.00001 -0.00053 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 C 1S 2.05339 97 2S -0.01367 0.32642 98 2PX 0.00000 0.00000 0.36189 99 2PY 0.00000 0.00000 0.00000 0.41197 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.39468 101 3S -0.02987 0.19974 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.12592 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.07456 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.06754 105 4XX -0.00092 -0.00987 0.00000 0.00000 0.00000 106 4YY -0.00125 -0.00347 0.00000 0.00000 0.00000 107 4ZZ -0.00118 -0.00453 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 -0.00047 0.00000 -0.00258 0.00000 112 2S -0.00047 0.00935 0.00000 0.03985 0.00000 113 2PX 0.00000 0.00000 0.01696 0.00000 0.00000 114 2PY -0.00258 0.03985 0.00000 0.09690 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00481 116 3S -0.00028 0.01070 0.00000 0.03286 0.00000 117 3PX 0.00000 0.00000 0.02834 0.00000 0.00000 118 3PY -0.00147 0.02156 0.00000 0.01787 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.01313 120 4XX 0.00000 -0.00039 0.00000 -0.00091 0.00000 121 4YY -0.00026 0.00360 0.00000 0.00213 0.00000 122 4ZZ 0.00000 -0.00053 0.00000 -0.00147 0.00000 123 4XY 0.00000 0.00000 0.00214 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00203 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00009 -0.00003 -0.00031 -0.00004 128 2PX 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 129 2PY 0.00000 -0.00025 -0.00002 -0.00053 -0.00005 130 2PZ 0.00000 -0.00015 -0.00004 -0.00035 -0.00004 131 3S 0.00006 -0.00134 -0.00026 -0.00199 -0.00156 132 3PX 0.00001 -0.00012 -0.00092 -0.00047 -0.00028 133 3PY 0.00009 -0.00167 -0.00026 0.00043 -0.00013 134 3PZ 0.00007 -0.00130 -0.00058 -0.00223 -0.00015 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00003 0.00000 0.00015 0.00001 137 4ZZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 138 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 139 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 140 4YZ 0.00000 0.00002 0.00000 0.00010 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 145 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 146 3S 0.00001 -0.00039 -0.00040 -0.00030 -0.00022 147 3PX 0.00001 -0.00019 -0.00008 -0.00045 0.00007 148 3PY 0.00001 -0.00023 0.00050 0.00007 -0.00086 149 3PZ 0.00001 -0.00017 -0.00020 -0.00028 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00012 158 2PX 0.00000 -0.00008 0.00002 0.00000 -0.00031 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00016 -0.00019 0.00000 -0.00028 161 3S 0.00004 -0.00076 -0.00256 0.00001 -0.00122 162 3PX 0.00006 -0.00109 0.00009 0.00003 -0.00338 163 3PY 0.00000 0.00003 0.00006 0.00011 0.00005 164 3PZ 0.00011 -0.00173 -0.00033 -0.00001 -0.00178 165 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00003 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00002 0.00000 0.00003 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 -0.00058 -0.00017 -0.00062 -0.00214 172 2S -0.00053 0.01150 0.00257 0.00929 0.03117 173 2PX -0.00019 0.00306 0.00937 0.00139 0.01355 174 2PY -0.00063 0.00921 0.00034 -0.00046 0.02433 175 2PZ -0.00204 0.03048 0.01716 0.02531 0.03264 176 3S -0.00062 0.01260 0.00077 0.00663 0.03363 177 3PX 0.00000 0.00045 0.02009 0.00049 0.00576 178 3PY -0.00056 0.00668 -0.00088 -0.00070 0.01062 179 3PZ -0.00136 0.01634 0.00876 0.01130 0.00291 180 4XX 0.00001 -0.00055 0.00006 -0.00019 -0.00082 181 4YY 0.00002 -0.00047 -0.00005 -0.00025 -0.00060 182 4ZZ -0.00013 0.00175 0.00081 0.00176 -0.00094 183 4XY -0.00002 0.00017 0.00021 0.00000 0.00050 184 4XZ -0.00004 0.00037 0.00088 0.00026 0.00042 185 4YZ -0.00013 0.00136 0.00048 -0.00003 0.00165 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00013 0.00000 0.00051 0.00003 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 -0.00017 -0.00002 -0.00056 -0.00012 192 2S 0.00020 -0.00269 -0.00051 -0.00796 -0.00191 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00001 0.00000 0.00007 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00209 0.03257 0.01801 0.02466 0.05525 197 2S -0.00179 0.01776 0.01232 0.01621 0.03798 198 3PX -0.00006 0.00057 0.00035 0.00040 0.00090 199 3PY -0.00007 0.00077 0.00041 0.00007 0.00115 200 3PZ -0.00016 0.00175 0.00090 0.00115 0.00019 201 19 H 1S 0.00000 -0.00018 -0.00001 -0.00044 -0.00023 202 2S 0.00018 -0.00268 0.00006 -0.00624 -0.00270 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00002 0.00002 205 3PZ 0.00000 0.00001 0.00000 0.00003 0.00001 206 20 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 207 2S 0.00000 -0.00005 -0.00054 0.00001 0.00011 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00013 0.00023 0.00002 0.00020 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00001 0.00015 -0.00002 -0.00003 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 0.24058 102 3PX 0.00000 0.14958 103 3PY 0.00000 0.00000 0.05300 104 3PZ 0.00000 0.00000 0.00000 0.05638 105 4XX -0.00583 0.00000 0.00000 0.00000 0.00083 106 4YY -0.00249 0.00000 0.00000 0.00000 0.00006 107 4ZZ -0.00277 0.00000 0.00000 0.00000 0.00012 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S -0.00028 0.00000 -0.00147 0.00000 0.00000 112 2S 0.01070 0.00000 0.02156 0.00000 -0.00039 113 2PX 0.00000 0.02834 0.00000 0.00000 0.00000 114 2PY 0.03286 0.00000 0.01787 0.00000 -0.00091 115 2PZ 0.00000 0.00000 0.00000 0.01313 0.00000 116 3S -0.00272 0.00000 0.01216 0.00000 -0.00089 117 3PX 0.00000 0.04938 0.00000 0.00000 0.00000 118 3PY 0.01216 0.00000 0.00198 0.00000 -0.00073 119 3PZ 0.00000 0.00000 0.00000 0.01674 0.00000 120 4XX -0.00089 0.00000 -0.00073 0.00000 0.00002 121 4YY 0.00386 0.00000 0.00114 0.00000 -0.00006 122 4ZZ -0.00187 0.00000 -0.00209 0.00000 0.00001 123 4XY 0.00000 0.00134 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00043 0.00000 126 12 C 1S -0.00003 -0.00001 0.00010 -0.00011 0.00000 127 2S -0.00081 -0.00017 -0.00212 0.00061 0.00000 128 2PX 0.00005 -0.00113 -0.00030 -0.00014 0.00000 129 2PY -0.00509 0.00003 -0.00541 0.00045 0.00000 130 2PZ 0.00108 -0.00002 0.00074 0.00041 0.00000 131 3S -0.00191 0.00006 -0.00474 -0.00081 0.00004 132 3PX -0.00064 -0.00429 -0.00147 -0.00065 0.00002 133 3PY -0.00751 -0.00006 -0.00247 0.00059 0.00001 134 3PZ 0.00256 -0.00090 0.00183 -0.00068 -0.00001 135 4XX -0.00007 -0.00001 -0.00019 -0.00002 0.00000 136 4YY 0.00039 -0.00002 0.00066 -0.00002 0.00000 137 4ZZ -0.00010 0.00007 -0.00015 -0.00005 0.00000 138 4XY 0.00001 0.00003 0.00000 0.00002 0.00000 139 4XZ -0.00002 0.00011 -0.00001 0.00001 0.00000 140 4YZ 0.00014 0.00001 0.00017 0.00002 0.00000 141 13 C 1S 0.00001 0.00002 0.00001 0.00000 0.00000 142 2S -0.00035 -0.00041 -0.00013 0.00001 0.00000 143 2PX -0.00083 -0.00037 -0.00026 -0.00046 0.00000 144 2PY -0.00025 0.00025 0.00008 -0.00054 0.00000 145 2PZ -0.00059 -0.00045 -0.00068 0.00006 0.00000 146 3S -0.00407 -0.00229 -0.00172 -0.00013 0.00002 147 3PX -0.00315 -0.00033 -0.00098 -0.00126 0.00001 148 3PY -0.00133 0.00211 -0.00003 -0.00236 0.00000 149 3PZ -0.00187 -0.00090 -0.00152 0.00012 0.00001 150 4XX -0.00001 0.00003 -0.00006 -0.00002 0.00000 151 4YY 0.00001 -0.00005 0.00003 -0.00001 0.00000 152 4ZZ 0.00004 0.00000 0.00002 0.00005 0.00000 153 4XY 0.00001 0.00001 0.00000 0.00001 0.00000 154 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 155 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 156 14 C 1S 0.00004 0.00009 0.00000 0.00006 0.00000 157 2S -0.00066 -0.00157 -0.00003 -0.00074 0.00000 158 2PX 0.00014 0.00042 -0.00005 -0.00007 0.00000 159 2PY -0.00002 0.00002 0.00018 -0.00003 0.00000 160 2PZ -0.00171 -0.00201 -0.00014 -0.00100 0.00002 161 3S 0.00107 -0.00932 -0.00016 0.00213 0.00009 162 3PX 0.00072 0.00050 -0.00003 -0.00140 0.00007 163 3PY 0.00006 0.00013 0.00099 -0.00005 0.00000 164 3PZ -0.00222 -0.00153 -0.00019 -0.00094 0.00018 165 4XX -0.00003 -0.00024 -0.00001 0.00013 0.00000 166 4YY -0.00006 -0.00001 0.00000 -0.00007 0.00000 167 4ZZ 0.00020 0.00048 0.00001 0.00007 0.00000 168 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 169 4XZ 0.00002 0.00004 0.00000 0.00005 0.00000 170 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 15 C 1S 0.00090 0.00024 -0.00041 -0.00013 0.00001 172 2S 0.00322 -0.00058 0.00402 0.01226 -0.00034 173 2PX 0.00106 0.01825 0.00036 0.00483 0.00005 174 2PY 0.00984 -0.00099 0.00139 0.00752 -0.00017 175 2PZ 0.01535 0.00742 0.01316 0.00091 -0.00057 176 3S -0.01696 -0.00324 0.00198 0.01201 -0.00083 177 3PX -0.00011 0.03438 -0.00070 0.00439 -0.00022 178 3PY 0.00325 -0.00162 0.00184 0.00384 -0.00030 179 3PZ 0.00425 0.00627 0.00969 0.00021 0.00009 180 4XX -0.00042 -0.00035 -0.00048 0.00003 0.00001 181 4YY -0.00106 -0.00002 -0.00046 -0.00032 0.00000 182 4ZZ 0.00251 0.00081 0.00095 -0.00074 -0.00002 183 4XY 0.00006 0.00020 -0.00001 0.00007 0.00000 184 4XZ 0.00009 0.00086 0.00000 0.00004 0.00000 185 4YZ 0.00039 0.00005 -0.00001 0.00004 -0.00005 186 16 H 1S 0.00014 0.00000 0.00032 -0.00001 0.00000 187 2S 0.00200 -0.00003 0.00371 0.00006 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S -0.00412 0.00005 -0.00339 0.00036 0.00000 192 2S -0.01656 -0.00033 -0.01291 0.00075 0.00011 193 3PX 0.00000 0.00008 0.00000 0.00002 0.00000 194 3PY 0.00003 0.00002 0.00014 0.00003 0.00000 195 3PZ -0.00004 0.00002 -0.00002 0.00001 0.00000 196 18 H 1S 0.04254 0.00821 0.00929 0.02008 -0.00053 197 2S 0.03944 0.00837 0.00793 0.01758 0.00005 198 3PX 0.00031 0.00072 0.00009 0.00024 0.00000 199 3PY 0.00041 0.00008 0.00015 0.00015 -0.00002 200 3PZ 0.00078 0.00026 0.00017 -0.00001 -0.00005 201 19 H 1S -0.00381 0.00001 0.00010 -0.00161 0.00000 202 2S -0.01283 0.00032 -0.00202 -0.00464 -0.00002 203 3PX 0.00000 0.00006 0.00000 0.00001 0.00000 204 3PY -0.00007 -0.00001 0.00005 0.00001 0.00000 205 3PZ 0.00002 0.00002 0.00013 0.00000 0.00000 206 20 H 1S -0.00015 -0.00087 -0.00001 -0.00002 0.00000 207 2S -0.00126 -0.00302 -0.00003 -0.00054 -0.00001 208 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 211 21 H 1S 0.00006 0.00008 0.00004 0.00007 0.00000 212 2S 0.00101 0.00158 0.00038 0.00043 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00005 0.00010 -0.00003 0.00004 0.00000 217 2S 0.00067 0.00195 -0.00041 -0.00008 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 222 2S 0.00028 0.00002 0.00031 0.00013 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4YY 0.00119 107 4ZZ -0.00016 0.00113 108 4XY 0.00000 0.00000 0.00075 109 4XZ 0.00000 0.00000 0.00000 0.00054 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 111 11 C 1S -0.00026 0.00000 0.00000 0.00000 0.00000 112 2S 0.00360 -0.00053 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00214 0.00000 0.00000 114 2PY 0.00213 -0.00147 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00203 116 3S 0.00386 -0.00187 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 118 3PY 0.00114 -0.00209 0.00000 0.00000 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 120 4XX -0.00006 0.00001 0.00000 0.00000 0.00000 121 4YY -0.00013 -0.00003 0.00000 0.00000 0.00000 122 4ZZ -0.00003 0.00003 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 -0.00006 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00020 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00002 0.00000 0.00000 0.00000 0.00003 128 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 129 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 130 2PZ 0.00002 0.00001 0.00002 0.00000 0.00003 131 3S 0.00012 0.00002 0.00000 0.00001 0.00021 132 3PX 0.00004 -0.00004 0.00016 -0.00003 0.00004 133 3PY 0.00017 0.00006 -0.00001 0.00000 0.00021 134 3PZ -0.00004 0.00011 0.00008 0.00000 0.00003 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00003 -0.00004 -0.00002 0.00001 -0.00001 147 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 148 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 149 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 0.00001 0.00000 158 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 161 3S -0.00011 0.00014 0.00000 0.00008 0.00000 162 3PX -0.00009 0.00018 0.00000 0.00009 -0.00001 163 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 164 3PZ -0.00009 0.00008 0.00000 0.00013 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00001 -0.00011 -0.00002 -0.00003 -0.00014 172 2S -0.00047 0.00156 0.00019 0.00036 0.00139 173 2PX -0.00008 0.00069 0.00020 0.00076 0.00046 174 2PY -0.00024 0.00180 0.00000 0.00035 -0.00002 175 2PZ -0.00081 -0.00102 0.00052 0.00037 0.00174 176 3S -0.00084 0.00260 0.00007 0.00006 0.00068 177 3PX -0.00021 0.00074 0.00024 0.00052 0.00006 178 3PY -0.00054 0.00093 0.00000 0.00001 0.00003 179 3PZ -0.00046 -0.00114 0.00014 0.00004 0.00009 180 4XX -0.00001 0.00002 0.00000 0.00000 -0.00007 181 4YY 0.00004 -0.00015 0.00000 -0.00005 0.00000 182 4ZZ -0.00011 -0.00001 -0.00002 0.00004 -0.00004 183 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 184 4XZ -0.00003 0.00003 -0.00002 -0.00003 -0.00003 185 4YZ 0.00000 -0.00009 0.00000 0.00000 0.00002 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 192 2S -0.00012 0.00017 0.00009 0.00001 0.00028 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00107 0.00042 0.00062 0.00108 0.00202 197 2S -0.00162 0.00123 0.00016 0.00021 0.00052 198 3PX -0.00001 -0.00003 -0.00001 -0.00002 0.00000 199 3PY 0.00000 -0.00005 0.00000 0.00001 0.00000 200 3PZ -0.00006 0.00001 0.00001 0.00003 0.00002 201 19 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 202 2S 0.00094 -0.00052 0.00001 -0.00002 0.00015 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00002 -0.00001 -0.00003 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 C 1S 2.05339 112 2S -0.01367 0.32642 113 2PX 0.00000 0.00000 0.36189 114 2PY 0.00000 0.00000 0.00000 0.41197 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.39468 116 3S -0.02987 0.19974 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00000 0.12592 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.07456 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.06754 120 4XX -0.00092 -0.00987 0.00000 0.00000 0.00000 121 4YY -0.00125 -0.00347 0.00000 0.00000 0.00000 122 4ZZ -0.00118 -0.00453 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 -0.00058 -0.00017 -0.00062 -0.00214 127 2S -0.00053 0.01150 0.00256 0.00929 0.03117 128 2PX -0.00019 0.00306 0.00937 0.00139 0.01355 129 2PY -0.00063 0.00922 0.00034 -0.00046 0.02434 130 2PZ -0.00204 0.03048 0.01715 0.02532 0.03263 131 3S -0.00062 0.01260 0.00077 0.00664 0.03363 132 3PX 0.00000 0.00045 0.02009 0.00049 0.00576 133 3PY -0.00056 0.00668 -0.00088 -0.00070 0.01062 134 3PZ -0.00136 0.01634 0.00875 0.01130 0.00291 135 4XX 0.00001 -0.00055 0.00006 -0.00019 -0.00082 136 4YY 0.00002 -0.00047 -0.00005 -0.00025 -0.00060 137 4ZZ -0.00013 0.00175 0.00081 0.00176 -0.00094 138 4XY -0.00002 0.00017 0.00021 0.00000 0.00050 139 4XZ -0.00004 0.00037 0.00088 0.00026 0.00042 140 4YZ -0.00013 0.00136 0.00048 -0.00003 0.00165 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00012 143 2PX 0.00000 -0.00008 0.00002 0.00000 -0.00031 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00016 -0.00019 0.00000 -0.00028 146 3S 0.00004 -0.00076 -0.00256 0.00001 -0.00122 147 3PX 0.00006 -0.00109 0.00009 0.00003 -0.00338 148 3PY 0.00000 0.00003 0.00006 0.00011 0.00005 149 3PZ 0.00011 -0.00173 -0.00033 -0.00001 -0.00178 150 4XX 0.00000 0.00000 -0.00002 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00002 0.00006 0.00000 0.00003 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00002 0.00000 0.00003 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00001 0.00001 -0.00002 160 2PZ 0.00000 -0.00001 -0.00002 -0.00001 0.00000 161 3S 0.00001 -0.00039 -0.00040 -0.00030 -0.00022 162 3PX 0.00001 -0.00019 -0.00008 -0.00045 0.00007 163 3PY 0.00001 -0.00023 0.00050 0.00007 -0.00086 164 3PZ 0.00001 -0.00017 -0.00020 -0.00028 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00009 -0.00003 -0.00031 -0.00004 173 2PX 0.00000 -0.00001 -0.00004 -0.00001 -0.00003 174 2PY 0.00000 -0.00025 -0.00002 -0.00053 -0.00005 175 2PZ 0.00000 -0.00015 -0.00004 -0.00035 -0.00004 176 3S 0.00006 -0.00134 -0.00026 -0.00199 -0.00156 177 3PX 0.00001 -0.00012 -0.00092 -0.00047 -0.00028 178 3PY 0.00009 -0.00167 -0.00026 0.00043 -0.00013 179 3PZ 0.00007 -0.00130 -0.00058 -0.00223 -0.00015 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00003 0.00000 0.00015 0.00001 182 4ZZ 0.00000 -0.00001 0.00000 -0.00002 -0.00001 183 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 184 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 185 4YZ 0.00000 0.00002 0.00000 0.00010 0.00000 186 16 H 1S 0.00000 -0.00018 -0.00001 -0.00044 -0.00023 187 2S 0.00018 -0.00268 0.00006 -0.00624 -0.00270 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00002 0.00002 190 3PZ 0.00000 0.00001 0.00000 0.00003 0.00001 191 17 H 1S -0.00209 0.03257 0.01801 0.02465 0.05526 192 2S -0.00179 0.01776 0.01232 0.01620 0.03798 193 3PX -0.00006 0.00057 0.00035 0.00040 0.00090 194 3PY -0.00007 0.00077 0.00041 0.00007 0.00115 195 3PZ -0.00016 0.00175 0.00090 0.00115 0.00019 196 18 H 1S 0.00000 -0.00017 -0.00002 -0.00056 -0.00012 197 2S 0.00020 -0.00269 -0.00051 -0.00796 -0.00191 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00001 0.00000 0.00007 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00013 0.00000 0.00051 0.00004 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00001 0.00015 -0.00002 -0.00003 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 217 2S 0.00000 -0.00005 -0.00054 0.00001 0.00011 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00013 0.00023 0.00002 0.00020 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 3S 0.24059 117 3PX 0.00000 0.14959 118 3PY 0.00000 0.00000 0.05300 119 3PZ 0.00000 0.00000 0.00000 0.05638 120 4XX -0.00583 0.00000 0.00000 0.00000 0.00083 121 4YY -0.00249 0.00000 0.00000 0.00000 0.00006 122 4ZZ -0.00277 0.00000 0.00000 0.00000 0.00012 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00090 0.00024 -0.00041 -0.00013 0.00001 127 2S 0.00322 -0.00058 0.00402 0.01225 -0.00034 128 2PX 0.00106 0.01825 0.00036 0.00483 0.00005 129 2PY 0.00985 -0.00099 0.00139 0.00752 -0.00017 130 2PZ 0.01535 0.00742 0.01316 0.00091 -0.00057 131 3S -0.01696 -0.00324 0.00198 0.01201 -0.00083 132 3PX -0.00011 0.03438 -0.00070 0.00439 -0.00022 133 3PY 0.00325 -0.00162 0.00184 0.00384 -0.00030 134 3PZ 0.00425 0.00627 0.00969 0.00021 0.00009 135 4XX -0.00042 -0.00035 -0.00048 0.00003 0.00001 136 4YY -0.00105 -0.00002 -0.00046 -0.00032 0.00000 137 4ZZ 0.00251 0.00081 0.00095 -0.00074 -0.00002 138 4XY 0.00006 0.00020 -0.00001 0.00007 0.00000 139 4XZ 0.00009 0.00086 0.00000 0.00004 0.00000 140 4YZ 0.00039 0.00005 -0.00001 0.00004 -0.00005 141 13 C 1S 0.00004 0.00009 0.00000 0.00006 0.00000 142 2S -0.00066 -0.00157 -0.00003 -0.00074 0.00000 143 2PX 0.00014 0.00042 -0.00005 -0.00007 0.00000 144 2PY -0.00002 0.00002 0.00018 -0.00003 0.00000 145 2PZ -0.00171 -0.00201 -0.00014 -0.00100 0.00002 146 3S 0.00107 -0.00932 -0.00016 0.00213 0.00009 147 3PX 0.00072 0.00050 -0.00003 -0.00140 0.00007 148 3PY 0.00006 0.00013 0.00099 -0.00005 0.00000 149 3PZ -0.00222 -0.00153 -0.00019 -0.00094 0.00018 150 4XX -0.00003 -0.00024 -0.00001 0.00013 0.00000 151 4YY -0.00006 -0.00001 0.00000 -0.00007 0.00000 152 4ZZ 0.00020 0.00048 0.00001 0.00007 0.00000 153 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 154 4XZ 0.00002 0.00004 0.00000 0.00005 0.00000 155 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 156 14 C 1S 0.00001 0.00002 0.00001 0.00000 0.00000 157 2S -0.00035 -0.00041 -0.00013 0.00001 0.00000 158 2PX -0.00083 -0.00037 -0.00026 -0.00046 0.00000 159 2PY -0.00025 0.00025 0.00008 -0.00054 0.00000 160 2PZ -0.00059 -0.00045 -0.00068 0.00006 0.00000 161 3S -0.00407 -0.00229 -0.00171 -0.00013 0.00002 162 3PX -0.00315 -0.00033 -0.00098 -0.00126 0.00001 163 3PY -0.00133 0.00211 -0.00003 -0.00236 0.00000 164 3PZ -0.00187 -0.00090 -0.00152 0.00012 0.00001 165 4XX -0.00001 0.00003 -0.00006 -0.00002 0.00000 166 4YY 0.00001 -0.00005 0.00003 -0.00001 0.00000 167 4ZZ 0.00004 0.00000 0.00002 0.00005 0.00000 168 4XY 0.00001 0.00001 0.00000 0.00001 0.00000 169 4XZ -0.00003 -0.00001 -0.00002 0.00000 0.00000 170 4YZ -0.00001 0.00000 0.00001 -0.00001 0.00000 171 15 C 1S -0.00003 -0.00001 0.00010 -0.00011 0.00000 172 2S -0.00081 -0.00017 -0.00212 0.00061 0.00000 173 2PX 0.00005 -0.00113 -0.00030 -0.00014 0.00000 174 2PY -0.00509 0.00003 -0.00541 0.00045 0.00000 175 2PZ 0.00108 -0.00002 0.00073 0.00041 0.00000 176 3S -0.00191 0.00006 -0.00474 -0.00081 0.00004 177 3PX -0.00064 -0.00429 -0.00147 -0.00065 0.00002 178 3PY -0.00751 -0.00006 -0.00247 0.00059 0.00001 179 3PZ 0.00256 -0.00090 0.00183 -0.00068 -0.00001 180 4XX -0.00007 -0.00001 -0.00019 -0.00002 0.00000 181 4YY 0.00039 -0.00002 0.00066 -0.00002 0.00000 182 4ZZ -0.00010 0.00007 -0.00015 -0.00005 0.00000 183 4XY 0.00001 0.00003 0.00000 0.00002 0.00000 184 4XZ -0.00002 0.00011 -0.00001 0.00001 0.00000 185 4YZ 0.00014 0.00001 0.00017 0.00002 0.00000 186 16 H 1S -0.00381 0.00001 0.00010 -0.00161 0.00000 187 2S -0.01283 0.00032 -0.00202 -0.00464 -0.00002 188 3PX 0.00000 0.00006 0.00000 0.00001 0.00000 189 3PY -0.00007 -0.00001 0.00005 0.00001 0.00000 190 3PZ 0.00002 0.00002 0.00013 0.00000 0.00000 191 17 H 1S 0.04254 0.00821 0.00928 0.02009 -0.00053 192 2S 0.03944 0.00837 0.00793 0.01759 0.00005 193 3PX 0.00031 0.00072 0.00009 0.00024 0.00000 194 3PY 0.00041 0.00008 0.00015 0.00015 -0.00002 195 3PZ 0.00078 0.00026 0.00017 -0.00001 -0.00005 196 18 H 1S -0.00412 0.00005 -0.00339 0.00036 0.00000 197 2S -0.01656 -0.00033 -0.01291 0.00075 0.00011 198 3PX 0.00000 0.00008 0.00000 0.00002 0.00000 199 3PY 0.00003 0.00002 0.00014 0.00003 0.00000 200 3PZ -0.00004 0.00002 -0.00002 0.00001 0.00000 201 19 H 1S 0.00014 0.00000 0.00032 -0.00001 0.00000 202 2S 0.00200 -0.00003 0.00371 0.00006 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00005 0.00010 -0.00003 0.00004 0.00000 207 2S 0.00067 0.00195 -0.00041 -0.00008 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00001 0.00000 0.00002 0.00001 0.00000 212 2S 0.00028 0.00002 0.00031 0.00013 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00015 -0.00087 -0.00001 -0.00002 0.00000 217 2S -0.00126 -0.00302 -0.00003 -0.00054 -0.00001 218 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 221 23 H 1S 0.00006 0.00008 0.00004 0.00007 0.00000 222 2S 0.00101 0.00158 0.00038 0.00043 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4YY 0.00119 122 4ZZ -0.00016 0.00113 123 4XY 0.00000 0.00000 0.00075 124 4XZ 0.00000 0.00000 0.00000 0.00054 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00117 126 12 C 1S 0.00001 -0.00011 -0.00002 -0.00003 -0.00014 127 2S -0.00047 0.00156 0.00019 0.00036 0.00139 128 2PX -0.00008 0.00069 0.00020 0.00077 0.00046 129 2PY -0.00024 0.00180 0.00000 0.00035 -0.00002 130 2PZ -0.00081 -0.00102 0.00052 0.00037 0.00174 131 3S -0.00083 0.00260 0.00007 0.00006 0.00068 132 3PX -0.00021 0.00074 0.00024 0.00052 0.00006 133 3PY -0.00054 0.00093 0.00000 0.00001 0.00003 134 3PZ -0.00046 -0.00114 0.00014 0.00004 0.00009 135 4XX -0.00001 0.00002 0.00000 0.00000 -0.00007 136 4YY 0.00004 -0.00015 0.00000 -0.00005 0.00000 137 4ZZ -0.00011 -0.00001 -0.00002 0.00004 -0.00004 138 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 139 4XZ -0.00003 0.00003 -0.00002 -0.00003 -0.00003 140 4YZ 0.00000 -0.00009 0.00000 0.00000 0.00002 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00001 0.00000 143 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 146 3S -0.00011 0.00014 0.00000 0.00008 0.00000 147 3PX -0.00009 0.00018 0.00000 0.00009 -0.00001 148 3PY 0.00000 0.00000 0.00002 0.00000 -0.00006 149 3PZ -0.00009 0.00008 0.00000 0.00013 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00003 -0.00004 -0.00002 0.00001 -0.00001 162 3PX -0.00001 0.00002 0.00000 0.00000 -0.00003 163 3PY 0.00004 -0.00005 0.00001 -0.00001 0.00000 164 3PZ -0.00001 -0.00001 0.00000 0.00001 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00002 0.00000 0.00000 0.00000 0.00003 173 2PX 0.00001 0.00000 0.00001 0.00000 0.00001 174 2PY 0.00006 0.00000 0.00000 0.00000 0.00008 175 2PZ 0.00002 0.00001 0.00002 0.00000 0.00003 176 3S 0.00012 0.00002 0.00000 0.00001 0.00021 177 3PX 0.00004 -0.00004 0.00016 -0.00003 0.00004 178 3PY 0.00017 0.00006 -0.00001 0.00000 0.00021 179 3PZ -0.00004 0.00011 0.00008 0.00000 0.00003 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 16 H 1S 0.00008 -0.00002 0.00000 0.00000 0.00006 187 2S 0.00094 -0.00052 0.00001 -0.00002 0.00015 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S -0.00107 0.00042 0.00062 0.00108 0.00202 192 2S -0.00162 0.00123 0.00016 0.00021 0.00052 193 3PX -0.00001 -0.00003 -0.00001 -0.00002 0.00000 194 3PY 0.00000 -0.00005 0.00000 0.00001 0.00000 195 3PZ -0.00006 0.00001 0.00001 0.00003 0.00002 196 18 H 1S 0.00002 0.00000 0.00002 0.00000 0.00006 197 2S -0.00012 0.00017 0.00009 0.00001 0.00028 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00001 0.00000 0.00000 0.00000 -0.00001 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00002 -0.00001 -0.00003 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 12 C 1S 2.05577 127 2S -0.01312 0.32348 128 2PX 0.00000 0.00000 0.36010 129 2PY 0.00000 0.00000 0.00000 0.40379 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.38747 131 3S -0.03844 0.24196 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.10575 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.07540 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.09926 135 4XX -0.00095 -0.00821 0.00000 0.00000 0.00000 136 4YY -0.00110 -0.00388 0.00000 0.00000 0.00000 137 4ZZ -0.00104 -0.00577 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 -0.00020 -0.00065 -0.00024 -0.00047 142 2S -0.00021 0.00522 0.01261 0.00424 0.00913 143 2PX -0.00081 0.01630 0.01555 0.00969 0.02110 144 2PY -0.00019 0.00382 0.00933 -0.00063 0.00445 145 2PZ -0.00048 0.00903 0.01934 0.00524 0.00376 146 3S 0.00061 0.00374 0.01396 0.00973 0.01303 147 3PX -0.00061 0.01136 0.00176 0.00571 0.01181 148 3PY -0.00023 0.00161 0.00615 0.00083 0.00228 149 3PZ -0.00026 0.00610 0.01256 0.00296 -0.00188 150 4XX -0.00002 0.00045 -0.00076 0.00046 0.00105 151 4YY 0.00000 -0.00019 -0.00025 -0.00006 -0.00017 152 4ZZ 0.00000 0.00003 0.00050 0.00008 -0.00051 153 4XY -0.00003 0.00056 0.00045 0.00004 0.00064 154 4XZ -0.00007 0.00120 0.00093 0.00065 0.00013 155 4YZ -0.00002 0.00033 0.00063 0.00002 0.00010 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00002 -0.00003 -0.00009 -0.00002 158 2PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 159 2PY 0.00000 -0.00012 -0.00014 -0.00029 -0.00005 160 2PZ 0.00000 -0.00002 -0.00002 -0.00002 0.00000 161 3S -0.00002 -0.00041 0.00040 -0.00371 -0.00071 162 3PX -0.00001 -0.00024 -0.00004 -0.00005 -0.00027 163 3PY 0.00008 -0.00224 -0.00098 -0.00471 -0.00077 164 3PZ -0.00001 -0.00018 -0.00003 -0.00033 0.00006 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00001 0.00001 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00001 0.00002 0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00002 0.00000 -0.00007 0.00000 173 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 174 2PY 0.00000 -0.00007 0.00000 -0.00022 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 176 3S 0.00008 -0.00094 0.00000 -0.00130 0.00000 177 3PX 0.00000 0.00000 -0.00146 0.00000 0.00000 178 3PY 0.00014 -0.00094 0.00000 0.00103 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00095 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00001 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 16 H 1S -0.00202 0.03203 0.00193 0.09519 0.00082 187 2S -0.00177 0.01810 0.00099 0.06472 0.00012 188 3PX -0.00001 0.00007 0.00105 0.00019 0.00000 189 3PY -0.00027 0.00292 0.00018 0.00266 0.00005 190 3PZ 0.00000 0.00003 0.00000 0.00005 0.00103 191 17 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00059 192 2S 0.00026 -0.00378 -0.00147 0.00000 -0.00905 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00003 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00001 0.00002 0.00000 0.00004 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00013 0.00001 0.00019 0.00033 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00002 0.00000 0.00006 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00007 0.00022 0.00012 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00008 0.00002 0.00016 0.00016 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 -0.00019 -0.00044 -0.00001 -0.00004 217 2S 0.00018 -0.00337 -0.00767 -0.00007 -0.00016 218 3PX 0.00000 0.00001 0.00008 0.00000 0.00001 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 221 23 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 222 2S 0.00017 -0.00251 -0.00018 -0.00011 -0.00797 223 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00001 0.00000 0.00003 131 132 133 134 135 131 3S 0.32586 132 3PX 0.00000 0.11311 133 3PY 0.00000 0.00000 0.05705 134 3PZ 0.00000 0.00000 0.00000 0.09840 135 4XX -0.00568 0.00000 0.00000 0.00000 0.00136 136 4YY -0.00205 0.00000 0.00000 0.00000 -0.00005 137 4ZZ -0.00544 0.00000 0.00000 0.00000 0.00005 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00002 -0.00015 -0.00024 -0.00020 -0.00003 142 2S 0.00456 0.00505 0.00330 0.00409 0.00071 143 2PX 0.01434 0.00132 0.00189 0.00970 -0.00076 144 2PY 0.00308 0.00535 -0.00119 0.00257 0.00054 145 2PZ 0.01168 0.00703 0.00203 -0.00145 0.00120 146 3S -0.00928 -0.00084 0.00582 0.00675 0.00183 147 3PX 0.00627 -0.00433 0.00103 0.00642 -0.00055 148 3PY -0.00002 0.00512 0.00053 0.00078 0.00048 149 3PZ 0.00578 0.00715 0.00064 -0.00102 0.00099 150 4XX 0.00157 -0.00120 0.00052 0.00143 0.00005 151 4YY -0.00048 0.00002 -0.00036 -0.00040 -0.00004 152 4ZZ -0.00050 0.00138 -0.00015 -0.00083 -0.00009 153 4XY 0.00021 0.00003 0.00015 0.00016 -0.00003 154 4XZ 0.00053 0.00005 0.00007 -0.00001 -0.00006 155 4YZ 0.00017 0.00014 0.00007 0.00000 0.00002 156 14 C 1S 0.00001 0.00001 0.00005 0.00003 0.00000 157 2S -0.00046 -0.00030 -0.00111 -0.00050 0.00000 158 2PX 0.00026 -0.00006 0.00133 -0.00073 0.00000 159 2PY -0.00128 -0.00121 -0.00085 -0.00090 -0.00001 160 2PZ -0.00030 -0.00021 0.00040 0.00005 0.00000 161 3S -0.00235 0.00225 -0.00735 -0.00376 -0.00008 162 3PX 0.00117 0.00046 0.00226 -0.00134 0.00000 163 3PY -0.00464 -0.00083 -0.00367 -0.00208 -0.00019 164 3PZ -0.00086 -0.00029 0.00002 0.00040 -0.00001 165 4XX -0.00002 0.00010 0.00001 -0.00003 0.00000 166 4YY 0.00003 -0.00012 0.00006 0.00002 0.00000 167 4ZZ 0.00003 -0.00006 -0.00001 0.00003 0.00000 168 4XY 0.00003 0.00001 0.00002 0.00005 0.00000 169 4XZ -0.00001 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00004 0.00005 0.00003 0.00000 0.00000 171 15 C 1S 0.00008 0.00000 0.00014 0.00000 0.00000 172 2S -0.00094 0.00000 -0.00094 0.00000 0.00000 173 2PX 0.00000 -0.00146 0.00000 0.00000 0.00000 174 2PY -0.00130 0.00000 0.00103 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00095 0.00000 176 3S -0.00533 0.00000 -0.00205 0.00000 0.00000 177 3PX 0.00000 -0.00720 0.00000 0.00000 0.00000 178 3PY -0.00205 0.00000 0.00493 0.00000 -0.00001 179 3PZ 0.00000 0.00000 0.00000 -0.00377 0.00000 180 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 181 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 182 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 183 4XY 0.00000 -0.00003 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 -0.00004 0.00000 186 16 H 1S 0.04214 0.00020 0.04042 0.00056 -0.00105 187 2S 0.02394 -0.00055 0.04219 -0.00029 -0.00231 188 3PX 0.00001 0.00084 0.00005 0.00000 0.00000 189 3PY 0.00168 0.00004 0.00009 0.00003 -0.00006 190 3PZ 0.00001 0.00000 0.00001 0.00066 0.00000 191 17 H 1S -0.00348 0.00021 -0.00008 -0.00351 0.00001 192 2S -0.01369 0.00012 -0.00017 -0.01401 0.00036 193 3PX -0.00003 0.00002 0.00000 0.00012 0.00000 194 3PY 0.00001 0.00000 -0.00001 0.00001 0.00000 195 3PZ 0.00004 0.00009 0.00000 0.00007 0.00000 196 18 H 1S 0.00010 0.00001 0.00003 0.00019 0.00000 197 2S 0.00159 0.00003 0.00087 0.00232 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 202 2S 0.00022 0.00003 -0.00008 0.00002 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 207 2S -0.00012 0.00200 -0.00034 0.00022 -0.00001 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 212 2S 0.00073 -0.00016 -0.00003 0.00111 0.00001 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00069 -0.00511 0.00024 -0.00019 0.00015 217 2S -0.00026 -0.01851 0.00074 0.00077 0.00103 218 3PX 0.00003 0.00017 0.00001 0.00000 0.00000 219 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 220 3PZ 0.00002 0.00006 0.00000 -0.00001 0.00000 221 23 H 1S -0.00299 0.00032 -0.00007 -0.00253 -0.00001 222 2S -0.01313 0.00402 -0.00042 -0.01351 -0.00038 223 3PX 0.00003 0.00000 0.00000 0.00009 0.00000 224 3PY 0.00001 0.00000 -0.00001 0.00001 0.00000 225 3PZ -0.00001 0.00002 0.00000 0.00006 0.00000 136 137 138 139 140 136 4YY 0.00139 137 4ZZ -0.00016 0.00133 138 4XY 0.00000 0.00000 0.00051 139 4XZ 0.00000 0.00000 0.00000 0.00094 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 141 13 C 1S 0.00001 0.00000 -0.00003 -0.00006 -0.00002 142 2S -0.00031 -0.00004 0.00047 0.00104 0.00035 143 2PX -0.00040 0.00024 0.00043 0.00069 0.00071 144 2PY -0.00006 0.00015 0.00005 0.00056 0.00002 145 2PZ -0.00026 -0.00049 0.00059 0.00005 0.00012 146 3S -0.00124 0.00008 0.00024 0.00068 0.00023 147 3PX -0.00066 0.00059 0.00003 0.00003 0.00019 148 3PY -0.00036 0.00004 0.00010 0.00016 0.00003 149 3PZ -0.00037 -0.00062 0.00014 0.00000 -0.00002 150 4XX -0.00003 -0.00008 -0.00003 -0.00001 0.00000 151 4YY 0.00002 -0.00002 0.00000 -0.00004 0.00000 152 4ZZ -0.00002 0.00003 -0.00003 0.00000 -0.00002 153 4XY 0.00000 -0.00001 0.00000 0.00001 0.00000 154 4XZ -0.00003 0.00000 0.00003 0.00003 0.00001 155 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00006 0.00000 0.00004 -0.00001 0.00002 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00027 -0.00007 0.00006 0.00001 0.00001 162 3PX -0.00001 -0.00002 0.00000 0.00000 0.00001 163 3PY 0.00055 -0.00009 0.00012 -0.00006 0.00004 164 3PZ 0.00002 0.00000 0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00001 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00003 0.00001 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 -0.00003 0.00000 0.00000 178 3PY 0.00001 -0.00002 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -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 16 H 1S 0.00467 -0.00118 0.00017 0.00001 0.00007 187 2S 0.00516 -0.00278 0.00003 0.00001 0.00002 188 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 189 3PY 0.00007 -0.00005 0.00001 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 191 17 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 192 2S -0.00031 0.00046 0.00000 0.00012 -0.00003 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S -0.00002 0.00001 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S -0.00002 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 217 2S -0.00013 -0.00022 -0.00003 -0.00004 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 222 2S -0.00012 0.00098 -0.00001 0.00004 -0.00002 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 13 C 1S 2.05169 142 2S -0.01213 0.31129 143 2PX 0.00000 0.00000 0.39382 144 2PY 0.00000 0.00000 0.00000 0.38274 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.39553 146 3S -0.03480 0.23081 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.09963 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.09443 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.09401 150 4XX -0.00110 -0.00521 0.00000 0.00000 0.00000 151 4YY -0.00115 -0.00469 0.00000 0.00000 0.00000 152 4ZZ -0.00109 -0.00519 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 -0.00015 0.00000 -0.00115 0.00000 157 2S -0.00015 0.00394 0.00000 0.02416 0.00000 158 2PX 0.00000 0.00000 0.00036 0.00000 0.00000 159 2PY -0.00115 0.02416 0.00000 0.08028 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00027 161 3S 0.00036 0.00338 0.00000 0.02887 0.00000 162 3PX 0.00000 0.00000 -0.00074 0.00000 0.00000 163 3PY -0.00111 0.01768 0.00000 0.03280 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00018 165 4XX 0.00000 -0.00026 0.00000 -0.00077 0.00000 166 4YY -0.00012 0.00266 0.00000 0.00278 0.00000 167 4ZZ 0.00000 -0.00026 0.00000 -0.00081 0.00000 168 4XY 0.00000 0.00000 0.00115 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00002 -0.00003 -0.00012 -0.00002 173 2PX 0.00000 -0.00003 -0.00002 -0.00014 -0.00002 174 2PY 0.00000 -0.00009 -0.00003 -0.00029 -0.00002 175 2PZ 0.00000 -0.00002 -0.00002 -0.00005 0.00000 176 3S 0.00001 -0.00046 0.00026 -0.00128 -0.00030 177 3PX 0.00001 -0.00030 -0.00006 -0.00121 -0.00021 178 3PY 0.00005 -0.00111 0.00133 -0.00085 0.00040 179 3PZ 0.00003 -0.00050 -0.00073 -0.00090 0.00005 180 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00006 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00004 0.00000 184 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 16 H 1S 0.00000 -0.00013 -0.00019 -0.00029 -0.00008 187 2S 0.00017 -0.00243 -0.00306 -0.00451 -0.00117 188 3PX 0.00000 0.00000 0.00001 0.00002 0.00001 189 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 190 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00008 0.00017 0.00001 0.00023 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00007 0.00003 0.00031 0.00001 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 -0.00013 -0.00013 -0.00032 -0.00003 207 2S 0.00016 -0.00264 -0.00153 -0.00466 -0.00048 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00001 0.00001 0.00007 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00012 0.00000 -0.00035 -0.00014 212 2S 0.00012 -0.00213 -0.00005 -0.00511 -0.00200 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00001 0.00000 0.00006 0.00001 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00158 0.02696 0.07242 0.00932 0.01246 217 2S -0.00100 0.01362 0.05109 0.00606 0.00863 218 3PX -0.00017 0.00212 0.00094 0.00058 0.00066 219 3PY -0.00002 0.00030 0.00059 0.00048 0.00010 220 3PZ -0.00003 0.00034 0.00069 0.00010 0.00046 221 23 H 1S -0.00163 0.02739 0.00051 0.01118 0.08381 222 2S -0.00093 0.01338 0.00042 0.00765 0.05976 223 3PX 0.00000 0.00001 0.00106 0.00000 0.00000 224 3PY -0.00003 0.00034 0.00000 0.00042 0.00076 225 3PZ -0.00020 0.00241 0.00001 0.00075 0.00162 146 147 148 149 150 146 3S 0.31680 147 3PX 0.00000 0.08161 148 3PY 0.00000 0.00000 0.08005 149 3PZ 0.00000 0.00000 0.00000 0.07261 150 4XX -0.00310 0.00000 0.00000 0.00000 0.00142 151 4YY -0.00367 0.00000 0.00000 0.00000 -0.00009 152 4ZZ -0.00405 0.00000 0.00000 0.00000 -0.00011 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00036 0.00000 -0.00111 0.00000 0.00000 157 2S 0.00338 0.00000 0.01768 0.00000 -0.00026 158 2PX 0.00000 -0.00074 0.00000 0.00000 0.00000 159 2PY 0.02887 0.00000 0.03280 0.00000 -0.00077 160 2PZ 0.00000 0.00000 0.00000 -0.00018 0.00000 161 3S -0.00683 0.00000 0.01352 0.00000 -0.00140 162 3PX 0.00000 -0.00239 0.00000 0.00000 0.00000 163 3PY 0.01351 0.00000 0.01308 0.00000 -0.00159 164 3PZ 0.00000 0.00000 0.00000 -0.00032 0.00000 165 4XX -0.00140 0.00000 -0.00159 0.00000 0.00001 166 4YY 0.00399 0.00000 0.00202 0.00000 -0.00003 167 4ZZ -0.00076 0.00000 -0.00148 0.00000 0.00001 168 4XY 0.00000 0.00073 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00066 0.00000 171 15 C 1S -0.00002 -0.00001 0.00008 -0.00001 0.00000 172 2S -0.00041 -0.00024 -0.00224 -0.00018 0.00000 173 2PX 0.00040 -0.00004 -0.00098 -0.00003 0.00000 174 2PY -0.00371 -0.00005 -0.00471 -0.00033 0.00000 175 2PZ -0.00071 -0.00027 -0.00077 0.00006 0.00000 176 3S -0.00235 0.00117 -0.00464 -0.00086 -0.00002 177 3PX 0.00225 0.00046 -0.00083 -0.00029 0.00010 178 3PY -0.00735 0.00226 -0.00367 0.00002 0.00001 179 3PZ -0.00376 -0.00134 -0.00208 0.00040 -0.00003 180 4XX -0.00008 0.00000 -0.00019 -0.00001 0.00000 181 4YY 0.00027 -0.00001 0.00055 0.00002 0.00000 182 4ZZ -0.00007 -0.00002 -0.00009 0.00000 0.00000 183 4XY 0.00006 0.00000 0.00012 0.00001 0.00000 184 4XZ 0.00001 0.00000 -0.00006 0.00000 0.00000 185 4YZ 0.00001 0.00001 0.00004 0.00000 0.00000 186 16 H 1S -0.00436 -0.00235 -0.00087 -0.00097 -0.00001 187 2S -0.01597 -0.00713 -0.00438 -0.00267 -0.00023 188 3PX 0.00001 0.00002 0.00009 0.00003 0.00000 189 3PY -0.00007 -0.00003 0.00002 -0.00001 0.00000 190 3PZ 0.00003 0.00003 0.00002 -0.00001 0.00000 191 17 H 1S 0.00007 0.00012 0.00001 0.00007 0.00000 192 2S 0.00126 0.00151 0.00016 0.00131 0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00002 0.00000 -0.00005 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00009 0.00000 0.00025 0.00000 0.00000 202 2S 0.00147 0.00010 0.00313 0.00009 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S -0.00232 -0.00115 -0.00192 -0.00008 0.00000 207 2S -0.01106 -0.00346 -0.00589 -0.00078 -0.00003 208 3PX -0.00002 0.00000 -0.00002 0.00000 0.00000 209 3PY 0.00006 0.00003 0.00023 0.00001 0.00000 210 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 211 21 H 1S -0.00164 -0.00001 -0.00278 -0.00108 0.00000 212 2S -0.00446 -0.00007 -0.00815 -0.00383 0.00026 213 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 214 3PY 0.00007 0.00000 0.00022 0.00004 0.00000 215 3PZ -0.00003 0.00000 -0.00004 0.00000 0.00000 216 22 H 1S 0.03063 0.04666 0.00640 0.00675 0.00270 217 2S 0.00689 0.05048 0.00587 0.00664 0.00395 218 3PX 0.00115 0.00000 0.00014 0.00014 0.00001 219 3PY 0.00016 0.00013 0.00041 0.00002 -0.00001 220 3PZ 0.00016 0.00016 0.00002 0.00042 -0.00002 221 23 H 1S 0.03008 0.00037 0.00659 0.04962 -0.00109 222 2S 0.00454 0.00047 0.00691 0.05284 -0.00322 223 3PX 0.00000 0.00066 0.00000 0.00000 0.00000 224 3PY 0.00018 0.00000 0.00038 0.00016 -0.00001 225 3PZ 0.00129 0.00000 0.00016 0.00006 -0.00003 151 152 153 154 155 151 4YY 0.00137 152 4ZZ -0.00006 0.00137 153 4XY 0.00000 0.00000 0.00077 154 4XZ 0.00000 0.00000 0.00000 0.00070 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 156 14 C 1S -0.00012 0.00000 0.00000 0.00000 0.00000 157 2S 0.00266 -0.00026 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00115 0.00000 0.00000 159 2PY 0.00278 -0.00081 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00118 161 3S 0.00399 -0.00076 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00073 0.00000 0.00000 163 3PY 0.00202 -0.00148 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00066 165 4XX -0.00003 0.00001 0.00000 0.00000 0.00000 166 4YY -0.00004 -0.00004 0.00000 0.00000 0.00000 167 4ZZ -0.00004 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 171 15 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 0.00000 0.00001 174 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 175 2PZ 0.00001 0.00000 0.00001 0.00000 0.00000 176 3S 0.00003 0.00003 0.00003 -0.00001 0.00004 177 3PX -0.00012 -0.00006 0.00001 0.00000 0.00005 178 3PY 0.00006 -0.00001 0.00002 0.00001 0.00003 179 3PZ 0.00002 0.00003 0.00005 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 16 H 1S 0.00005 0.00000 0.00003 0.00000 0.00001 187 2S 0.00070 -0.00012 0.00008 -0.00005 0.00004 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 207 2S -0.00004 0.00022 0.00028 -0.00001 0.00006 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00002 0.00000 0.00000 0.00000 0.00007 212 2S -0.00014 -0.00005 0.00000 0.00000 0.00034 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00095 -0.00105 0.00122 0.00131 0.00023 217 2S -0.00185 -0.00223 0.00031 0.00033 0.00005 218 3PX -0.00005 -0.00004 0.00002 0.00001 0.00002 219 3PY -0.00001 -0.00002 -0.00001 0.00002 0.00000 220 3PZ -0.00001 0.00000 0.00002 -0.00002 0.00001 221 23 H 1S -0.00094 0.00383 0.00001 0.00003 0.00155 222 2S -0.00156 0.00501 0.00000 0.00000 0.00039 223 3PX 0.00000 0.00000 0.00002 -0.00006 0.00000 224 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 225 3PZ -0.00007 0.00003 0.00000 0.00000 0.00005 156 157 158 159 160 156 14 C 1S 2.05169 157 2S -0.01213 0.31128 158 2PX 0.00000 0.00000 0.39382 159 2PY 0.00000 0.00000 0.00000 0.38274 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.39553 161 3S -0.03480 0.23081 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.09963 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.09443 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.09401 165 4XX -0.00110 -0.00521 0.00000 0.00000 0.00000 166 4YY -0.00115 -0.00469 0.00000 0.00000 0.00000 167 4ZZ -0.00109 -0.00519 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 -0.00021 -0.00081 -0.00020 -0.00048 172 2S -0.00020 0.00522 0.01630 0.00382 0.00903 173 2PX -0.00065 0.01260 0.01555 0.00934 0.01933 174 2PY -0.00024 0.00424 0.00970 -0.00063 0.00524 175 2PZ -0.00047 0.00912 0.02110 0.00445 0.00375 176 3S 0.00002 0.00456 0.01434 0.00308 0.01168 177 3PX -0.00015 0.00505 0.00132 0.00535 0.00702 178 3PY -0.00024 0.00330 0.00189 -0.00119 0.00203 179 3PZ -0.00020 0.00409 0.00970 0.00257 -0.00145 180 4XX -0.00003 0.00071 -0.00076 0.00054 0.00120 181 4YY 0.00001 -0.00031 -0.00040 -0.00006 -0.00026 182 4ZZ 0.00000 -0.00004 0.00024 0.00015 -0.00049 183 4XY -0.00003 0.00047 0.00043 0.00005 0.00059 184 4XZ -0.00006 0.00104 0.00069 0.00056 0.00005 185 4YZ -0.00002 0.00035 0.00071 0.00002 0.00012 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00007 0.00003 0.00031 0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00008 0.00017 0.00001 0.00023 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 -0.00013 -0.00019 -0.00029 -0.00008 202 2S 0.00017 -0.00243 -0.00306 -0.00451 -0.00117 203 3PX 0.00000 0.00000 0.00001 0.00002 0.00001 204 3PY 0.00000 0.00000 0.00000 0.00001 0.00000 205 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 206 20 H 1S -0.00158 0.02696 0.07242 0.00932 0.01246 207 2S -0.00100 0.01362 0.05109 0.00606 0.00863 208 3PX -0.00017 0.00212 0.00094 0.00058 0.00066 209 3PY -0.00002 0.00030 0.00059 0.00048 0.00010 210 3PZ -0.00003 0.00034 0.00069 0.00010 0.00046 211 21 H 1S -0.00163 0.02739 0.00051 0.01118 0.08381 212 2S -0.00093 0.01338 0.00042 0.00765 0.05977 213 3PX 0.00000 0.00001 0.00106 0.00000 0.00000 214 3PY -0.00003 0.00034 0.00000 0.00043 0.00076 215 3PZ -0.00020 0.00241 0.00001 0.00075 0.00162 216 22 H 1S 0.00000 -0.00013 -0.00013 -0.00032 -0.00003 217 2S 0.00016 -0.00264 -0.00153 -0.00466 -0.00048 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00001 0.00001 0.00007 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00012 0.00000 -0.00035 -0.00014 222 2S 0.00012 -0.00213 -0.00005 -0.00511 -0.00200 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00001 0.00000 0.00006 0.00001 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 3S 0.31680 162 3PX 0.00000 0.08161 163 3PY 0.00000 0.00000 0.08005 164 3PZ 0.00000 0.00000 0.00000 0.07261 165 4XX -0.00310 0.00000 0.00000 0.00000 0.00142 166 4YY -0.00367 0.00000 0.00000 0.00000 -0.00009 167 4ZZ -0.00405 0.00000 0.00000 0.00000 -0.00011 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00061 -0.00061 -0.00023 -0.00026 -0.00002 172 2S 0.00374 0.01136 0.00161 0.00610 0.00045 173 2PX 0.01395 0.00176 0.00615 0.01255 -0.00076 174 2PY 0.00974 0.00572 0.00083 0.00296 0.00046 175 2PZ 0.01303 0.01181 0.00229 -0.00188 0.00105 176 3S -0.00928 0.00627 -0.00002 0.00578 0.00157 177 3PX -0.00084 -0.00433 0.00512 0.00715 -0.00120 178 3PY 0.00583 0.00103 0.00053 0.00064 0.00052 179 3PZ 0.00675 0.00642 0.00078 -0.00102 0.00143 180 4XX 0.00183 -0.00055 0.00048 0.00099 0.00005 181 4YY -0.00124 -0.00066 -0.00036 -0.00037 -0.00003 182 4ZZ 0.00008 0.00059 0.00004 -0.00062 -0.00008 183 4XY 0.00024 0.00003 0.00010 0.00014 -0.00003 184 4XZ 0.00068 0.00003 0.00016 0.00000 -0.00001 185 4YZ 0.00023 0.00019 0.00003 -0.00002 0.00000 186 16 H 1S 0.00009 0.00000 0.00025 0.00000 0.00000 187 2S 0.00147 0.00010 0.00313 0.00009 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00002 0.00000 -0.00005 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00007 0.00012 0.00001 0.00007 0.00000 197 2S 0.00126 0.00151 0.00016 0.00131 0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S -0.00436 -0.00235 -0.00087 -0.00097 -0.00001 202 2S -0.01597 -0.00713 -0.00439 -0.00267 -0.00023 203 3PX 0.00001 0.00002 0.00009 0.00003 0.00000 204 3PY -0.00007 -0.00003 0.00002 -0.00001 0.00000 205 3PZ 0.00003 0.00003 0.00002 -0.00001 0.00000 206 20 H 1S 0.03063 0.04666 0.00640 0.00675 0.00270 207 2S 0.00690 0.05048 0.00587 0.00664 0.00395 208 3PX 0.00115 0.00000 0.00014 0.00014 0.00001 209 3PY 0.00016 0.00013 0.00041 0.00002 -0.00001 210 3PZ 0.00016 0.00016 0.00002 0.00042 -0.00002 211 21 H 1S 0.03008 0.00037 0.00659 0.04962 -0.00109 212 2S 0.00454 0.00047 0.00691 0.05284 -0.00322 213 3PX 0.00000 0.00066 0.00000 0.00000 0.00000 214 3PY 0.00018 0.00000 0.00038 0.00016 -0.00001 215 3PZ 0.00129 0.00000 0.00016 0.00006 -0.00003 216 22 H 1S -0.00232 -0.00115 -0.00192 -0.00008 0.00000 217 2S -0.01106 -0.00346 -0.00589 -0.00078 -0.00003 218 3PX -0.00002 0.00000 -0.00002 0.00000 0.00000 219 3PY 0.00006 0.00003 0.00023 0.00001 0.00000 220 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00164 -0.00001 -0.00278 -0.00108 0.00000 222 2S -0.00446 -0.00007 -0.00815 -0.00383 0.00026 223 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 224 3PY 0.00007 0.00000 0.00022 0.00004 0.00000 225 3PZ -0.00003 0.00000 -0.00004 0.00000 0.00000 166 167 168 169 170 166 4YY 0.00137 167 4ZZ -0.00006 0.00137 168 4XY 0.00000 0.00000 0.00077 169 4XZ 0.00000 0.00000 0.00000 0.00070 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 171 15 C 1S 0.00000 0.00000 -0.00003 -0.00007 -0.00002 172 2S -0.00019 0.00003 0.00056 0.00120 0.00033 173 2PX -0.00025 0.00050 0.00045 0.00093 0.00063 174 2PY -0.00006 0.00008 0.00004 0.00065 0.00002 175 2PZ -0.00017 -0.00051 0.00064 0.00013 0.00010 176 3S -0.00048 -0.00050 0.00021 0.00053 0.00017 177 3PX 0.00002 0.00138 0.00003 0.00005 0.00014 178 3PY -0.00036 -0.00015 0.00015 0.00007 0.00007 179 3PZ -0.00040 -0.00083 0.00016 -0.00001 0.00000 180 4XX -0.00004 -0.00009 -0.00003 -0.00006 0.00002 181 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 182 4ZZ -0.00002 0.00003 -0.00001 0.00000 -0.00002 183 4XY 0.00000 -0.00003 0.00000 0.00003 0.00000 184 4XZ -0.00004 0.00000 0.00001 0.00003 0.00000 185 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00005 0.00000 0.00003 0.00000 0.00001 202 2S 0.00070 -0.00012 0.00008 -0.00005 0.00004 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S -0.00095 -0.00105 0.00122 0.00131 0.00023 207 2S -0.00185 -0.00223 0.00031 0.00033 0.00005 208 3PX -0.00005 -0.00004 0.00002 0.00001 0.00002 209 3PY -0.00001 -0.00002 -0.00001 0.00002 0.00000 210 3PZ -0.00001 0.00000 0.00002 -0.00002 0.00001 211 21 H 1S -0.00094 0.00383 0.00001 0.00003 0.00155 212 2S -0.00156 0.00501 0.00000 0.00000 0.00039 213 3PX 0.00000 0.00000 0.00002 -0.00006 0.00000 214 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 215 3PZ -0.00007 0.00003 0.00000 0.00000 0.00005 216 22 H 1S 0.00003 0.00000 0.00006 0.00000 0.00001 217 2S -0.00004 0.00022 0.00028 -0.00001 0.00006 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00002 0.00000 0.00000 0.00000 0.00007 222 2S -0.00014 -0.00005 0.00000 0.00000 0.00034 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 15 C 1S 2.05577 172 2S -0.01312 0.32348 173 2PX 0.00000 0.00000 0.36010 174 2PY 0.00000 0.00000 0.00000 0.40379 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.38747 176 3S -0.03844 0.24196 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.10576 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.07540 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09926 180 4XX -0.00095 -0.00821 0.00000 0.00000 0.00000 181 4YY -0.00110 -0.00388 0.00000 0.00000 0.00000 182 4ZZ -0.00104 -0.00577 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00002 0.00000 0.00006 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00013 0.00001 0.00019 0.00033 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 -0.00020 -0.00009 0.00000 -0.00059 197 2S 0.00026 -0.00378 -0.00147 0.00000 -0.00905 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00003 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00001 0.00002 0.00000 0.00004 201 19 H 1S -0.00202 0.03203 0.00193 0.09519 0.00082 202 2S -0.00177 0.01810 0.00099 0.06472 0.00012 203 3PX -0.00001 0.00007 0.00105 0.00019 0.00000 204 3PY -0.00027 0.00292 0.00018 0.00266 0.00005 205 3PZ 0.00000 0.00003 0.00000 0.00005 0.00103 206 20 H 1S 0.00000 -0.00019 -0.00044 -0.00001 -0.00004 207 2S 0.00018 -0.00337 -0.00767 -0.00007 -0.00016 208 3PX 0.00000 0.00001 0.00008 0.00000 0.00001 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000 211 21 H 1S 0.00000 -0.00012 -0.00008 0.00000 -0.00044 212 2S 0.00017 -0.00251 -0.00018 -0.00011 -0.00797 213 3PX 0.00000 0.00001 0.00001 0.00000 0.00003 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00001 0.00000 0.00003 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00007 0.00022 0.00012 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00008 0.00002 0.00016 0.00016 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 3S 0.32585 177 3PX 0.00000 0.11311 178 3PY 0.00000 0.00000 0.05704 179 3PZ 0.00000 0.00000 0.00000 0.09841 180 4XX -0.00568 0.00000 0.00000 0.00000 0.00136 181 4YY -0.00205 0.00000 0.00000 0.00000 -0.00005 182 4ZZ -0.00544 0.00000 0.00000 0.00000 0.00005 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 16 H 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 187 2S 0.00022 0.00003 -0.00008 0.00002 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00010 0.00001 0.00003 0.00019 0.00000 192 2S 0.00159 0.00003 0.00087 0.00232 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00348 0.00021 -0.00008 -0.00351 0.00001 197 2S -0.01369 0.00012 -0.00017 -0.01401 0.00036 198 3PX -0.00003 0.00002 0.00000 0.00012 0.00000 199 3PY 0.00001 0.00000 -0.00001 0.00001 0.00000 200 3PZ 0.00004 0.00009 0.00000 0.00007 0.00000 201 19 H 1S 0.04214 0.00020 0.04041 0.00056 -0.00105 202 2S 0.02394 -0.00055 0.04219 -0.00029 -0.00231 203 3PX 0.00001 0.00084 0.00005 0.00000 0.00000 204 3PY 0.00168 0.00004 0.00009 0.00003 -0.00006 205 3PZ 0.00001 0.00000 0.00001 0.00066 0.00000 206 20 H 1S -0.00069 -0.00511 0.00025 -0.00019 0.00015 207 2S -0.00026 -0.01851 0.00074 0.00077 0.00103 208 3PX 0.00003 0.00017 0.00001 0.00000 0.00000 209 3PY 0.00000 0.00002 0.00000 0.00000 0.00000 210 3PZ 0.00002 0.00006 0.00000 -0.00001 0.00000 211 21 H 1S -0.00299 0.00032 -0.00007 -0.00253 -0.00001 212 2S -0.01313 0.00402 -0.00042 -0.01351 -0.00038 213 3PX 0.00003 0.00000 0.00000 0.00009 0.00000 214 3PY 0.00001 0.00000 -0.00001 0.00001 0.00000 215 3PZ -0.00001 0.00002 0.00000 0.00006 0.00000 216 22 H 1S -0.00003 0.00022 -0.00013 0.00003 0.00000 217 2S -0.00012 0.00200 -0.00034 0.00022 -0.00001 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00005 0.00001 -0.00004 0.00007 0.00000 222 2S 0.00073 -0.00016 -0.00003 0.00111 0.00001 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YY 0.00139 182 4ZZ -0.00016 0.00133 183 4XY 0.00000 0.00000 0.00051 184 4XZ 0.00000 0.00000 0.00000 0.00094 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 186 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00002 0.00001 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00001 0.00008 0.00000 0.00003 0.00000 197 2S -0.00031 0.00046 0.00000 0.00012 -0.00003 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00467 -0.00118 0.00017 0.00001 0.00007 202 2S 0.00516 -0.00278 0.00003 0.00001 0.00002 203 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 204 3PY 0.00007 -0.00005 0.00001 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 206 20 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 207 2S -0.00013 -0.00022 -0.00003 -0.00004 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00009 0.00000 0.00003 0.00000 212 2S -0.00012 0.00098 -0.00001 0.00004 -0.00002 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S -0.00002 0.00001 -0.00001 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S -0.00002 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 190 186 16 H 1S 0.22082 187 2S 0.12112 0.17465 188 3PX 0.00000 0.00000 0.00019 189 3PY 0.00000 0.00000 0.00000 0.00050 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 191 17 H 1S -0.00001 -0.00105 0.00000 0.00000 0.00000 192 2S -0.00099 -0.00573 0.00000 -0.00001 -0.00004 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 195 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 217 2S -0.00020 -0.00076 -0.00004 0.00000 0.00000 218 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00001 -0.00036 0.00000 0.00000 0.00000 222 2S -0.00046 -0.00096 0.00001 -0.00001 -0.00003 223 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 191 192 193 194 195 191 17 H 1S 0.22119 192 2S 0.12246 0.17722 193 3PX 0.00000 0.00000 0.00028 194 3PY 0.00000 0.00000 0.00000 0.00023 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 196 18 H 1S -0.00001 -0.00096 0.00000 0.00000 0.00000 197 2S -0.00096 -0.00573 0.00000 -0.00005 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00001 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00002 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 197 198 199 200 196 18 H 1S 0.22119 197 2S 0.12246 0.17722 198 3PX 0.00000 0.00000 0.00028 199 3PY 0.00000 0.00000 0.00000 0.00023 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00037 201 19 H 1S -0.00001 -0.00099 0.00000 0.00000 0.00000 202 2S -0.00105 -0.00573 0.00000 -0.00001 -0.00003 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 205 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00001 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00002 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 19 H 1S 0.22082 202 2S 0.12112 0.17465 203 3PX 0.00000 0.00000 0.00019 204 3PY 0.00000 0.00000 0.00000 0.00050 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 206 20 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 207 2S -0.00020 -0.00076 -0.00004 0.00000 0.00000 208 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 209 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S -0.00001 -0.00036 0.00000 0.00000 0.00000 212 2S -0.00046 -0.00096 0.00001 -0.00001 -0.00003 213 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 214 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 215 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 -0.00012 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 20 H 1S 0.21726 207 2S 0.12229 0.18145 208 3PX 0.00000 0.00000 0.00038 209 3PY 0.00000 0.00000 0.00000 0.00017 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 211 21 H 1S -0.00047 -0.00769 0.00001 0.00000 0.00009 212 2S -0.00843 -0.02715 -0.00006 0.00000 0.00031 213 3PX 0.00006 0.00025 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00005 0.00003 0.00000 0.00000 0.00000 216 22 H 1S -0.00006 -0.00219 0.00000 0.00000 0.00000 217 2S -0.00219 -0.00830 0.00000 -0.00002 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00039 0.00000 0.00000 0.00000 222 2S 0.00045 0.00426 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 21 H 1S 0.21926 212 2S 0.12608 0.19070 213 3PX 0.00000 0.00000 0.00015 214 3PY 0.00000 0.00000 0.00000 0.00017 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 216 22 H 1S 0.00000 0.00045 0.00000 0.00000 0.00000 217 2S 0.00039 0.00426 0.00000 -0.00001 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00004 -0.00197 0.00000 0.00000 0.00000 222 2S -0.00197 -0.00980 0.00000 -0.00002 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 22 H 1S 0.21726 217 2S 0.12229 0.18145 218 3PX 0.00000 0.00000 0.00038 219 3PY 0.00000 0.00000 0.00000 0.00017 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 221 23 H 1S -0.00047 -0.00769 0.00001 0.00000 0.00009 222 2S -0.00843 -0.02715 -0.00006 0.00000 0.00031 223 3PX 0.00006 0.00025 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00005 0.00003 0.00000 0.00000 0.00000 221 222 223 224 225 221 23 H 1S 0.21926 222 2S 0.12608 0.19070 223 3PX 0.00000 0.00000 0.00015 224 3PY 0.00000 0.00000 0.00000 0.00017 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 Gross orbital populations: 1 1 1 C 1S 1.99242 2 2S 0.70613 3 2PX 0.58996 4 2PY 0.74992 5 2PZ 0.64906 6 3S 0.48921 7 3PX 0.22270 8 3PY 0.16354 9 3PZ 0.27800 10 4XX -0.00541 11 4YY 0.00199 12 4ZZ -0.01206 13 4XY 0.01165 14 4XZ 0.01165 15 4YZ 0.01198 16 2 O 1S 1.99240 17 2S 0.89822 18 2PX 0.91343 19 2PY 0.95061 20 2PZ 1.03213 21 3S 1.03239 22 3PX 0.50971 23 3PY 0.56988 24 3PZ 0.60325 25 4XX 0.00163 26 4YY -0.00219 27 4ZZ -0.00846 28 4XY 0.00783 29 4XZ 0.00387 30 4YZ 0.00601 31 3 C 1S 1.99206 32 2S 0.72142 33 2PX 0.70551 34 2PY 0.51644 35 2PZ 0.72655 36 3S 0.44304 37 3PX 0.21375 38 3PY 0.10175 39 3PZ 0.23210 40 4XX 0.00037 41 4YY 0.00102 42 4ZZ 0.00038 43 4XY 0.01754 44 4XZ 0.00756 45 4YZ 0.01657 46 4 C 1S 1.99242 47 2S 0.70613 48 2PX 0.58996 49 2PY 0.74993 50 2PZ 0.64906 51 3S 0.48922 52 3PX 0.22270 53 3PY 0.16355 54 3PZ 0.27800 55 4XX -0.00541 56 4YY 0.00199 57 4ZZ -0.01206 58 4XY 0.01165 59 4XZ 0.01166 60 4YZ 0.01198 61 5 H 1S 0.54286 62 2S 0.33401 63 3PX 0.00204 64 3PY 0.00125 65 3PZ 0.00779 66 6 H 1S 0.54375 67 2S 0.33617 68 3PX 0.00738 69 3PY 0.00117 70 3PZ 0.00236 71 7 O 1S 1.99240 72 2S 0.89822 73 2PX 0.91343 74 2PY 0.95060 75 2PZ 1.03215 76 3S 1.03239 77 3PX 0.50971 78 3PY 0.56987 79 3PZ 0.60327 80 4XX 0.00163 81 4YY -0.00218 82 4ZZ -0.00846 83 4XY 0.00783 84 4XZ 0.00387 85 4YZ 0.00601 86 8 H 1S 0.53658 87 2S 0.32741 88 3PX 0.00306 89 3PY 0.00484 90 3PZ 0.00560 91 9 H 1S 0.53658 92 2S 0.32740 93 3PX 0.00306 94 3PY 0.00484 95 3PZ 0.00560 96 10 C 1S 1.99208 97 2S 0.70655 98 2PX 0.61923 99 2PY 0.74670 100 2PZ 0.71025 101 3S 0.49741 102 3PX 0.39766 103 3PY 0.19134 104 3PZ 0.20326 105 4XX -0.02091 106 4YY -0.00144 107 4ZZ -0.00518 108 4XY 0.00663 109 4XZ 0.00479 110 4YZ 0.01127 111 11 C 1S 1.99208 112 2S 0.70655 113 2PX 0.61923 114 2PY 0.74670 115 2PZ 0.71025 116 3S 0.49742 117 3PX 0.39767 118 3PY 0.19133 119 3PZ 0.20326 120 4XX -0.02091 121 4YY -0.00144 122 4ZZ -0.00518 123 4XY 0.00663 124 4XZ 0.00479 125 4YZ 0.01127 126 12 C 1S 1.99285 127 2S 0.70053 128 2PX 0.62538 129 2PY 0.71735 130 2PZ 0.68636 131 3S 0.60334 132 3PX 0.29684 133 3PY 0.24649 134 3PZ 0.26137 135 4XX -0.01332 136 4YY -0.00213 137 4ZZ -0.00698 138 4XY 0.00442 139 4XZ 0.00838 140 4YZ 0.00674 141 13 C 1S 1.99229 142 2S 0.68656 143 2PX 0.70188 144 2PY 0.68769 145 2PZ 0.70554 146 3S 0.57149 147 3PX 0.28524 148 3PY 0.25290 149 3PZ 0.29122 150 4XX -0.00595 151 4YY -0.00418 152 4ZZ -0.00619 153 4XY 0.00691 154 4XZ 0.00584 155 4YZ 0.00682 156 14 C 1S 1.99229 157 2S 0.68656 158 2PX 0.70188 159 2PY 0.68769 160 2PZ 0.70554 161 3S 0.57149 162 3PX 0.28525 163 3PY 0.25289 164 3PZ 0.29122 165 4XX -0.00595 166 4YY -0.00418 167 4ZZ -0.00619 168 4XY 0.00691 169 4XZ 0.00584 170 4YZ 0.00682 171 15 C 1S 1.99285 172 2S 0.70053 173 2PX 0.62538 174 2PY 0.71735 175 2PZ 0.68637 176 3S 0.60334 177 3PX 0.29686 178 3PY 0.24648 179 3PZ 0.26138 180 4XX -0.01332 181 4YY -0.00213 182 4ZZ -0.00698 183 4XY 0.00442 184 4XZ 0.00838 185 4YZ 0.00674 186 16 H 1S 0.53765 187 2S 0.36453 188 3PX 0.00270 189 3PY 0.00776 190 3PZ 0.00215 191 17 H 1S 0.53783 192 2S 0.37143 193 3PX 0.00397 194 3PY 0.00355 195 3PZ 0.00558 196 18 H 1S 0.53783 197 2S 0.37143 198 3PX 0.00397 199 3PY 0.00355 200 3PZ 0.00558 201 19 H 1S 0.53765 202 2S 0.36453 203 3PX 0.00270 204 3PY 0.00776 205 3PZ 0.00215 206 20 H 1S 0.52925 207 2S 0.35536 208 3PX 0.00610 209 3PY 0.00270 210 3PZ 0.00295 211 21 H 1S 0.53475 212 2S 0.36837 213 3PX 0.00233 214 3PY 0.00274 215 3PZ 0.00660 216 22 H 1S 0.52925 217 2S 0.35536 218 3PX 0.00610 219 3PY 0.00270 220 3PZ 0.00295 221 23 H 1S 0.53475 222 2S 0.36837 223 3PX 0.00233 224 3PY 0.00274 225 3PZ 0.00660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871828 0.222191 -0.051622 0.469830 0.003624 0.003991 2 O 0.222191 8.254160 0.249487 -0.036902 -0.044560 -0.037267 3 C -0.051622 0.249487 4.552305 -0.051623 0.372105 0.366014 4 C 0.469830 -0.036902 -0.051623 4.871845 0.003624 0.003991 5 H 0.003624 -0.044560 0.372105 0.003624 0.656600 -0.061515 6 H 0.003991 -0.037267 0.366014 0.003991 -0.061515 0.652130 7 O -0.036901 -0.040781 0.249490 0.222186 -0.044560 -0.037267 8 H -0.040078 0.002067 0.005374 0.380610 -0.000342 0.000056 9 H 0.380611 -0.033632 0.005375 -0.040078 -0.000342 0.000056 10 C -0.021832 0.003014 -0.000287 -0.035841 -0.000763 0.000448 11 C -0.035847 0.002976 -0.000287 -0.021838 -0.000763 0.000448 12 C -0.014101 -0.000131 0.000281 0.160501 0.001387 -0.000129 13 C -0.012409 0.000272 -0.000023 -0.024603 -0.000039 0.000005 14 C -0.024595 0.000798 -0.000023 -0.012408 -0.000039 0.000005 15 C 0.160490 -0.032844 0.000281 -0.014097 0.001387 -0.000129 16 H 0.001731 -0.000021 -0.000111 -0.014275 -0.000002 0.000001 17 H 0.000555 -0.000045 -0.000266 0.000471 0.001078 -0.000004 18 H 0.000471 0.000171 -0.000266 0.000555 0.001078 -0.000004 19 H -0.014273 0.001616 -0.000111 0.001731 -0.000002 0.000001 20 H 0.002817 -0.000044 0.000001 0.000512 0.000002 0.000000 21 H -0.006926 0.000192 -0.000011 0.000667 -0.000003 0.000000 22 H 0.000512 -0.000001 0.000001 0.002817 0.000002 0.000000 23 H 0.000667 -0.000006 -0.000011 -0.006927 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.036901 -0.040078 0.380611 -0.021832 -0.035847 -0.014101 2 O -0.040781 0.002067 -0.033632 0.003014 0.002976 -0.000131 3 C 0.249490 0.005374 0.005375 -0.000287 -0.000287 0.000281 4 C 0.222186 0.380610 -0.040078 -0.035841 -0.021838 0.160501 5 H -0.044560 -0.000342 -0.000342 -0.000763 -0.000763 0.001387 6 H -0.037267 0.000056 0.000056 0.000448 0.000448 -0.000129 7 O 8.254171 -0.033633 0.002067 0.002975 0.003014 -0.032848 8 H -0.033633 0.592137 -0.001580 0.001376 0.000160 -0.033444 9 H 0.002067 -0.001580 0.592132 0.000159 0.001376 0.002185 10 C 0.002975 0.001376 0.000159 4.837349 0.551304 -0.044819 11 C 0.003014 0.000160 0.001376 0.551304 4.837373 0.521562 12 C -0.032848 -0.033444 0.002185 -0.044819 0.521562 5.004349 13 C 0.000798 -0.003414 0.000166 -0.027819 -0.029300 0.365521 14 C 0.000272 0.000166 -0.003414 -0.029301 -0.027819 -0.040418 15 C -0.000130 0.002185 -0.033442 0.521569 -0.044822 -0.024670 16 H 0.001617 -0.001182 -0.000063 0.006851 -0.035720 0.372725 17 H 0.000171 -0.000177 0.000013 -0.048868 0.378920 -0.048430 18 H -0.000045 0.000013 -0.000177 0.378920 -0.048869 0.005782 19 H -0.000021 -0.000063 -0.001182 -0.035720 0.006851 0.000252 20 H -0.000001 0.000024 -0.000322 -0.006438 0.002389 0.002222 21 H -0.000006 -0.000561 0.008100 0.004202 0.000784 0.002128 22 H -0.000044 -0.000322 0.000024 0.002389 -0.006438 -0.033612 23 H 0.000192 0.008101 -0.000561 0.000784 0.004202 -0.038664 13 14 15 16 17 18 1 C -0.012409 -0.024595 0.160490 0.001731 0.000555 0.000471 2 O 0.000272 0.000798 -0.032844 -0.000021 -0.000045 0.000171 3 C -0.000023 -0.000023 0.000281 -0.000111 -0.000266 -0.000266 4 C -0.024603 -0.012408 -0.014097 -0.014275 0.000471 0.000555 5 H -0.000039 -0.000039 0.001387 -0.000002 0.001078 0.001078 6 H 0.000005 0.000005 -0.000129 0.000001 -0.000004 -0.000004 7 O 0.000798 0.000272 -0.000130 0.001617 0.000171 -0.000045 8 H -0.003414 0.000166 0.002185 -0.001182 -0.000177 0.000013 9 H 0.000166 -0.003414 -0.033442 -0.000063 0.000013 -0.000177 10 C -0.027819 -0.029301 0.521569 0.006851 -0.048868 0.378920 11 C -0.029300 -0.027819 -0.044822 -0.035720 0.378920 -0.048869 12 C 0.365521 -0.040418 -0.024670 0.372725 -0.048430 0.005782 13 C 4.977419 0.338309 -0.040419 -0.049684 0.004988 -0.000071 14 C 0.338309 4.977405 0.365527 0.005548 -0.000071 0.004988 15 C -0.040419 0.365527 5.004351 0.000252 0.005782 -0.048430 16 H -0.049684 0.005548 0.000252 0.638535 -0.007881 -0.000147 17 H 0.004988 -0.000071 0.005782 -0.007881 0.644216 -0.007766 18 H -0.000071 0.004988 -0.048430 -0.000147 -0.007766 0.644216 19 H 0.005548 -0.049685 0.372725 -0.000004 -0.000147 -0.007881 20 H -0.035483 0.372292 -0.033614 -0.000125 0.000005 -0.000014 21 H -0.030953 0.366959 -0.038663 -0.000183 0.000016 -0.000184 22 H 0.372289 -0.035482 0.002222 -0.001198 -0.000014 0.000005 23 H 0.366959 -0.030953 0.002128 -0.001873 -0.000184 0.000016 19 20 21 22 23 1 C -0.014273 0.002817 -0.006926 0.000512 0.000667 2 O 0.001616 -0.000044 0.000192 -0.000001 -0.000006 3 C -0.000111 0.000001 -0.000011 0.000001 -0.000011 4 C 0.001731 0.000512 0.000667 0.002817 -0.006927 5 H -0.000002 0.000002 -0.000003 0.000002 -0.000003 6 H 0.000001 0.000000 0.000000 0.000000 0.000000 7 O -0.000021 -0.000001 -0.000006 -0.000044 0.000192 8 H -0.000063 0.000024 -0.000561 -0.000322 0.008101 9 H -0.001182 -0.000322 0.008100 0.000024 -0.000561 10 C -0.035720 -0.006438 0.004202 0.002389 0.000784 11 C 0.006851 0.002389 0.000784 -0.006438 0.004202 12 C 0.000252 0.002222 0.002128 -0.033612 -0.038664 13 C 0.005548 -0.035483 -0.030953 0.372289 0.366959 14 C -0.049685 0.372292 0.366959 -0.035482 -0.030953 15 C 0.372725 -0.033614 -0.038663 0.002222 0.002128 16 H -0.000004 -0.000125 -0.000183 -0.001198 -0.001873 17 H -0.000147 0.000005 0.000016 -0.000014 -0.000184 18 H -0.007881 -0.000014 -0.000184 0.000005 0.000016 19 H 0.638536 -0.001198 -0.001874 -0.000125 -0.000183 20 H -0.001198 0.644030 -0.042990 -0.012783 0.005077 21 H -0.001874 -0.042990 0.662844 0.005077 -0.013834 22 H -0.000125 -0.012783 0.005077 0.644030 -0.042989 23 H -0.000183 0.005077 -0.013834 -0.042989 0.662846 Mulliken charges: 1 1 C 0.139264 2 O -0.510712 3 C 0.303928 4 C 0.139252 5 H 0.112046 6 H 0.109168 7 O -0.510718 8 H 0.122526 9 H 0.122528 10 C -0.059651 11 C -0.059656 12 C -0.127630 13 C -0.178056 14 C -0.178060 15 C -0.127637 16 H 0.085209 17 H 0.077639 18 H 0.077639 19 H 0.085207 20 H 0.103642 21 H 0.085217 22 H 0.103641 23 H 0.085216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261792 2 O -0.510712 3 C 0.525141 4 C 0.261777 7 O -0.510718 10 C 0.017989 11 C 0.017982 12 C -0.042421 13 C 0.010800 14 C 0.010799 15 C -0.042430 Electronic spatial extent (au): = 1410.8941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4524 Y= 0.0000 Z= -0.6675 Tot= 0.8064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.5637 YY= -66.3126 ZZ= -62.8134 XY= -0.0002 XZ= 3.8591 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0005 YY= -1.7493 ZZ= 1.7498 XY= -0.0002 XZ= 3.8591 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3087 YYY= 0.0002 ZZZ= -3.1583 XYY= -4.4022 XXY= -0.0005 XXZ= 2.2295 XZZ= 9.7460 YZZ= -0.0003 YYZ= -2.9918 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.5520 YYYY= -455.7523 ZZZZ= -374.9756 XXXY= -0.0022 XXXZ= 9.6082 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 10.5042 ZZZY= 0.0004 XXYY= -266.5230 XXZZ= -239.5316 YYZZ= -133.5052 XXYZ= -0.0002 YYXZ= 2.6788 ZZXY= 0.0002 N-N= 6.586045819107D+02 E-N=-2.482321481914D+03 KE= 4.958067781670D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.164333 29.027125 2 O -19.164328 29.027212 3 O -10.287076 15.890435 4 O -10.243158 15.883099 5 O -10.242623 15.894419 6 O -10.187547 15.881646 7 O -10.187522 15.889476 8 O -10.187293 15.886661 9 O -10.187149 15.892875 10 O -10.169371 15.877409 11 O -10.168863 15.886874 12 O -1.082618 2.283504 13 O -0.993666 2.767582 14 O -0.837541 1.391260 15 O -0.757807 1.706587 16 O -0.738289 1.484490 17 O -0.734099 1.514167 18 O -0.638440 1.882487 19 O -0.607959 1.658146 20 O -0.604911 1.481557 21 O -0.588771 1.406885 22 O -0.527485 1.218862 23 O -0.500446 1.094749 24 O -0.491320 1.127137 25 O -0.472883 1.381324 26 O -0.455331 1.075403 27 O -0.442371 1.574454 28 O -0.424935 1.491164 29 O -0.410796 1.470406 30 O -0.398492 1.222490 31 O -0.392357 1.411881 32 O -0.383624 1.609777 33 O -0.360178 1.502580 34 O -0.355729 1.402198 35 O -0.342244 2.171692 36 O -0.331781 1.817735 37 O -0.322943 1.588468 38 O -0.319051 1.388881 39 O -0.273669 1.540548 40 O -0.199202 1.475879 41 O -0.187320 1.723867 42 V 0.005107 1.530337 43 V 0.018018 1.556145 44 V 0.077944 0.905128 45 V 0.100561 1.306237 46 V 0.106194 1.772608 47 V 0.113169 0.960645 48 V 0.129146 1.426397 49 V 0.136459 1.018903 50 V 0.140216 1.628215 51 V 0.145195 1.327025 52 V 0.165551 1.513879 53 V 0.170816 1.266041 54 V 0.176699 2.078218 55 V 0.185686 1.317897 56 V 0.193729 1.258124 57 V 0.201068 1.190115 58 V 0.204641 1.850029 59 V 0.242389 1.300942 60 V 0.242871 1.337577 61 V 0.244974 1.466463 62 V 0.307472 1.656606 63 V 0.311375 1.472380 64 V 0.325561 1.966069 65 V 0.359433 2.342585 66 V 0.431978 1.978496 67 V 0.464799 1.743776 68 V 0.474498 1.906512 69 V 0.493257 1.725506 70 V 0.503020 2.070353 71 V 0.522127 2.198667 72 V 0.534551 2.520793 73 V 0.534749 1.825864 74 V 0.563317 1.875119 75 V 0.566467 2.033279 76 V 0.572318 1.999216 77 V 0.580665 2.321431 78 V 0.602191 2.010121 79 V 0.631305 2.007471 80 V 0.648162 2.587665 81 V 0.656675 2.533308 82 V 0.685388 2.481145 83 V 0.694550 2.246586 84 V 0.719901 2.403199 85 V 0.737286 2.507712 86 V 0.763944 2.407665 87 V 0.766078 2.519742 88 V 0.789263 2.660572 89 V 0.802458 2.455124 90 V 0.821121 2.415206 91 V 0.826726 2.499642 92 V 0.832318 2.668319 93 V 0.833175 2.434213 94 V 0.842955 2.590366 95 V 0.848897 2.382472 96 V 0.868481 2.315892 97 V 0.869874 2.561761 98 V 0.875850 2.689739 99 V 0.878565 2.368882 100 V 0.892556 2.686309 101 V 0.922192 2.435500 102 V 0.928349 2.434848 103 V 0.929633 2.622398 104 V 0.952361 2.549757 105 V 0.969122 2.445603 106 V 1.023135 2.652625 107 V 1.047730 2.384298 108 V 1.069641 2.852763 109 V 1.104234 2.749374 110 V 1.127197 2.476443 111 V 1.136298 2.587008 112 V 1.171561 2.519762 113 V 1.208997 2.389523 114 V 1.213953 2.826829 115 V 1.233854 2.402000 116 V 1.277200 2.459782 117 V 1.302626 2.557977 118 V 1.350707 3.032029 119 V 1.371955 2.452282 120 V 1.377993 2.664956 121 V 1.409395 2.545310 122 V 1.417549 2.593529 123 V 1.447879 2.604570 124 V 1.479029 2.632458 125 V 1.556556 2.912273 126 V 1.601626 2.723050 127 V 1.602131 2.757611 128 V 1.610979 2.773491 129 V 1.652210 2.783737 130 V 1.679259 2.705740 131 V 1.692497 2.894829 132 V 1.704646 2.741078 133 V 1.714247 2.904658 134 V 1.764822 2.989383 135 V 1.813561 3.108201 136 V 1.840690 3.090799 137 V 1.844058 3.094489 138 V 1.874309 3.115387 139 V 1.896549 3.152661 140 V 1.911170 3.697514 141 V 1.913848 3.140626 142 V 1.916851 3.289185 143 V 1.932940 3.190536 144 V 1.937595 3.085402 145 V 1.954573 3.347464 146 V 1.974964 3.263405 147 V 1.984779 3.181038 148 V 2.015243 3.246062 149 V 2.020195 3.229215 150 V 2.022343 3.206028 151 V 2.046624 3.427230 152 V 2.063925 3.339574 153 V 2.083253 3.302337 154 V 2.098226 3.347054 155 V 2.158170 3.322351 156 V 2.185772 3.554087 157 V 2.191834 3.406750 158 V 2.247285 3.399058 159 V 2.251604 3.608046 160 V 2.263990 3.230067 161 V 2.289944 3.549714 162 V 2.308341 3.484418 163 V 2.324044 3.705536 164 V 2.334811 3.472508 165 V 2.360145 3.516418 166 V 2.389805 3.472433 167 V 2.398499 3.592796 168 V 2.416519 3.556854 169 V 2.419638 3.510102 170 V 2.455333 3.575350 171 V 2.458056 3.577041 172 V 2.464019 3.622959 173 V 2.479976 3.545841 174 V 2.487333 3.749584 175 V 2.512586 3.676351 176 V 2.530681 3.767141 177 V 2.556058 3.677585 178 V 2.568953 3.807736 179 V 2.571829 3.870349 180 V 2.587314 3.620647 181 V 2.591776 3.774705 182 V 2.613633 3.776811 183 V 2.622769 3.947329 184 V 2.640534 3.995464 185 V 2.696744 3.816034 186 V 2.732111 4.004196 187 V 2.735510 4.027304 188 V 2.757780 3.792369 189 V 2.762092 4.057551 190 V 2.773723 3.908384 191 V 2.778587 4.223315 192 V 2.799567 4.026859 193 V 2.847203 4.564193 194 V 2.861857 4.141710 195 V 2.892916 4.119804 196 V 2.921376 4.195108 197 V 2.963967 4.305132 198 V 2.976893 4.355829 199 V 3.062578 4.559090 200 V 3.099739 4.600318 201 V 3.112780 4.964845 202 V 3.216567 4.952941 203 V 3.257330 4.788041 204 V 3.257646 5.046901 205 V 3.281498 4.993411 206 V 3.292363 5.060608 207 V 3.324597 5.024385 208 V 3.344066 5.124766 209 V 3.386473 4.997087 210 V 3.395517 5.017099 211 V 3.473240 5.258959 212 V 3.527741 5.124841 213 V 3.688439 5.937321 214 V 3.767629 5.718707 215 V 4.069307 10.846724 216 V 4.227234 10.056148 217 V 4.259980 10.509998 218 V 4.381271 9.991059 219 V 4.427898 10.274664 220 V 4.534212 10.325477 221 V 4.547591 10.021798 222 V 4.604117 10.379957 223 V 4.708074 10.431028 224 V 4.822722 10.452466 225 V 5.078966 11.711288 Total kinetic energy from orbitals= 4.958067781670D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004623617 -0.014870124 0.019948404 2 8 0.003882719 0.018073908 -0.000492035 3 6 -0.022393389 0.000001948 -0.020997345 4 6 0.004625368 0.014868030 0.019948921 5 1 0.008360505 -0.000000101 -0.002544346 6 1 0.000798138 -0.000000413 0.007562513 7 8 0.003884570 -0.018074972 -0.000492160 8 1 0.000029307 -0.004248499 -0.011466556 9 1 0.000032312 0.004249335 -0.011468250 10 6 -0.004693233 0.015111534 0.013839488 11 6 -0.004694462 -0.015111993 0.013839926 12 6 0.010722595 -0.001154155 -0.018169803 13 6 -0.014241474 0.008979635 -0.000335817 14 6 -0.014241797 -0.008978329 -0.000337204 15 6 0.010723165 0.001156220 -0.018167396 16 1 -0.001742831 -0.000281530 0.003662739 17 1 0.001192571 0.000124603 -0.000527505 18 1 0.001191994 -0.000124355 -0.000527593 19 1 -0.001742689 0.000280037 0.003663215 20 1 0.006176153 0.002660218 -0.003900722 21 1 0.000665476 -0.000044297 0.005431014 22 1 0.006175851 -0.002660883 -0.003900516 23 1 0.000665533 0.000044180 0.005431027 ------------------------------------------------------------------- Cartesian Forces: Max 0.022393389 RMS 0.009248266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015164622 RMS 0.003562735 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00560 0.01045 0.01167 0.02006 0.02138 Eigenvalues --- 0.02225 0.02466 0.03111 0.03539 0.03617 Eigenvalues --- 0.03696 0.04010 0.04074 0.04490 0.04969 Eigenvalues --- 0.05040 0.05544 0.06892 0.06902 0.07077 Eigenvalues --- 0.07086 0.07592 0.07760 0.08286 0.08447 Eigenvalues --- 0.08627 0.08860 0.10096 0.10717 0.10771 Eigenvalues --- 0.11361 0.11390 0.11710 0.13006 0.13569 Eigenvalues --- 0.15283 0.15762 0.16092 0.20100 0.21087 Eigenvalues --- 0.25543 0.28789 0.30811 0.32464 0.32464 Eigenvalues --- 0.32873 0.33060 0.33060 0.33920 0.33999 Eigenvalues --- 0.34902 0.34903 0.35277 0.35277 0.36639 Eigenvalues --- 0.36824 0.36824 0.37617 0.41488 0.41554 Eigenvalues --- 0.42111 0.43694 0.46867 RFO step: Lambda=-1.22417909D-02 EMin= 5.59938196D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04861434 RMS(Int)= 0.00124104 Iteration 2 RMS(Cart)= 0.00132939 RMS(Int)= 0.00053261 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00053261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66726 -0.00870 0.00000 -0.01891 -0.01879 2.64846 R2 2.64440 0.00234 0.00000 0.00125 0.00134 2.64574 R3 2.02812 0.00497 0.00000 0.01306 0.01306 2.04118 R4 4.04793 0.00099 0.00000 0.00351 0.00343 4.05136 R5 2.74590 -0.01516 0.00000 -0.04000 -0.04028 2.70561 R6 2.07465 -0.00378 0.00000 -0.01076 -0.01076 2.06389 R7 2.07332 -0.00153 0.00000 -0.00435 -0.00435 2.06897 R8 2.74589 -0.01516 0.00000 -0.04001 -0.04028 2.70561 R9 2.66727 -0.00870 0.00000 -0.01890 -0.01879 2.64848 R10 2.02813 0.00497 0.00000 0.01306 0.01306 2.04118 R11 4.04777 0.00099 0.00000 0.00351 0.00343 4.05121 R12 2.66061 -0.01169 0.00000 -0.02703 -0.02673 2.63388 R13 2.62360 0.01170 0.00000 0.02337 0.02350 2.64710 R14 2.05227 0.00017 0.00000 0.00047 0.00047 2.05275 R15 2.62360 0.01170 0.00000 0.02337 0.02351 2.64711 R16 2.05227 0.00017 0.00000 0.00047 0.00047 2.05274 R17 2.85368 0.00340 0.00000 0.01396 0.01394 2.86762 R18 2.05834 -0.00087 0.00000 -0.00240 -0.00240 2.05593 R19 2.91502 0.00312 0.00000 0.02057 0.02053 2.93554 R20 2.10003 -0.00766 0.00000 -0.02274 -0.02274 2.07729 R21 2.08945 -0.00503 0.00000 -0.01466 -0.01466 2.07479 R22 2.85367 0.00340 0.00000 0.01396 0.01395 2.86762 R23 2.10003 -0.00766 0.00000 -0.02274 -0.02274 2.07729 R24 2.08945 -0.00503 0.00000 -0.01467 -0.01467 2.07479 R25 2.05833 -0.00087 0.00000 -0.00240 -0.00240 2.05593 A1 1.90620 -0.00308 0.00000 -0.00548 -0.00589 1.90032 A2 1.94734 0.00317 0.00000 0.02357 0.02041 1.96775 A3 1.77886 0.00560 0.00000 0.05415 0.05387 1.83273 A4 2.29956 -0.00325 0.00000 -0.06105 -0.06145 2.23811 A5 1.88253 -0.00063 0.00000 -0.00502 -0.00518 1.87735 A6 1.53309 0.00216 0.00000 0.03918 0.03926 1.57235 A7 1.86978 0.00139 0.00000 -0.00087 -0.00033 1.86945 A8 1.89741 0.00174 0.00000 0.01459 0.01449 1.91191 A9 1.88611 0.00086 0.00000 0.01536 0.01493 1.90104 A10 1.85873 0.00328 0.00000 0.01540 0.01493 1.87366 A11 2.03079 -0.00760 0.00000 -0.06870 -0.06865 1.96214 A12 1.89742 0.00174 0.00000 0.01459 0.01450 1.91191 A13 1.88611 0.00087 0.00000 0.01536 0.01493 1.90104 A14 1.90619 -0.00308 0.00000 -0.00548 -0.00589 1.90030 A15 2.29952 -0.00325 0.00000 -0.06105 -0.06145 2.23807 A16 1.88256 -0.00063 0.00000 -0.00501 -0.00518 1.87738 A17 1.94731 0.00317 0.00000 0.02357 0.02041 1.96773 A18 1.77886 0.00560 0.00000 0.05415 0.05387 1.83274 A19 1.53319 0.00216 0.00000 0.03915 0.03923 1.57242 A20 1.86978 0.00139 0.00000 -0.00087 -0.00033 1.86945 A21 2.06025 -0.00027 0.00000 -0.00651 -0.00681 2.05344 A22 2.09696 0.00014 0.00000 0.00165 0.00155 2.09851 A23 2.10990 -0.00013 0.00000 -0.00056 -0.00064 2.10926 A24 2.06025 -0.00027 0.00000 -0.00652 -0.00682 2.05343 A25 2.09696 0.00015 0.00000 0.00165 0.00155 2.09851 A26 2.10990 -0.00013 0.00000 -0.00056 -0.00064 2.10926 A27 1.70229 0.00247 0.00000 0.03991 0.04012 1.74241 A28 1.66230 0.00107 0.00000 0.01752 0.01788 1.68018 A29 1.71228 0.00003 0.00000 0.01258 0.01263 1.72491 A30 2.09449 0.00000 0.00000 -0.01252 -0.01384 2.08066 A31 2.09655 -0.00072 0.00000 -0.01599 -0.01681 2.07974 A32 2.01602 -0.00077 0.00000 -0.00057 -0.00135 2.01467 A33 1.96889 -0.00146 0.00000 -0.01266 -0.01280 1.95608 A34 1.87874 0.00162 0.00000 0.01539 0.01550 1.89424 A35 1.93894 -0.00145 0.00000 -0.01580 -0.01573 1.92321 A36 1.90605 0.00024 0.00000 0.00544 0.00534 1.91139 A37 1.92713 0.00169 0.00000 0.01164 0.01164 1.93877 A38 1.83855 -0.00054 0.00000 -0.00280 -0.00280 1.83576 A39 1.96889 -0.00146 0.00000 -0.01266 -0.01281 1.95609 A40 1.90605 0.00024 0.00000 0.00544 0.00534 1.91138 A41 1.92713 0.00169 0.00000 0.01164 0.01164 1.93877 A42 1.87874 0.00162 0.00000 0.01539 0.01549 1.89423 A43 1.93894 -0.00145 0.00000 -0.01580 -0.01573 1.92321 A44 1.83855 -0.00054 0.00000 -0.00280 -0.00280 1.83575 A45 1.70225 0.00247 0.00000 0.03992 0.04013 1.74237 A46 1.66229 0.00107 0.00000 0.01751 0.01788 1.68017 A47 1.71228 0.00003 0.00000 0.01258 0.01263 1.72491 A48 2.09450 0.00000 0.00000 -0.01252 -0.01384 2.08066 A49 2.09656 -0.00072 0.00000 -0.01599 -0.01681 2.07975 A50 2.01603 -0.00077 0.00000 -0.00057 -0.00135 2.01468 D1 0.09647 0.00019 0.00000 -0.00981 -0.00946 0.08701 D2 2.77841 -0.00593 0.00000 -0.09811 -0.09970 2.67871 D3 -1.89192 -0.00057 0.00000 -0.02777 -0.02738 -1.91930 D4 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D5 2.55547 -0.00545 0.00000 -0.07602 -0.07457 2.48090 D6 -1.92000 -0.00474 0.00000 -0.05772 -0.05719 -1.97719 D7 -2.55557 0.00545 0.00000 0.07604 0.07460 -2.48097 D8 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D9 1.80759 0.00071 0.00000 0.01832 0.01741 1.82500 D10 1.92004 0.00474 0.00000 0.05771 0.05718 1.97722 D11 -1.80770 -0.00071 0.00000 -0.01831 -0.01739 -1.82509 D12 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D13 1.00652 -0.00052 0.00000 0.02613 0.02599 1.03251 D14 3.12264 0.00017 0.00000 0.02445 0.02441 -3.13614 D15 -1.12309 -0.00039 0.00000 0.02966 0.02930 -1.09379 D16 -0.99935 0.00063 0.00000 0.00963 0.00962 -0.98972 D17 1.11677 0.00131 0.00000 0.00794 0.00804 1.12481 D18 -3.12896 0.00075 0.00000 0.01316 0.01293 -3.11603 D19 2.95430 0.00342 0.00000 0.06088 0.06126 3.01556 D20 -1.21277 0.00411 0.00000 0.05920 0.05968 -1.15309 D21 0.82469 0.00355 0.00000 0.06441 0.06457 0.88926 D22 1.88899 0.00385 0.00000 0.04633 0.04641 1.93540 D23 -2.17548 -0.00390 0.00000 -0.01939 -0.01967 -2.19515 D24 -0.15263 -0.00081 0.00000 0.01371 0.01334 -0.13929 D25 0.15265 0.00081 0.00000 -0.01371 -0.01334 0.13931 D26 -1.88897 -0.00385 0.00000 -0.04633 -0.04641 -1.93538 D27 2.17550 0.00390 0.00000 0.01938 0.01967 2.19517 D28 -0.09652 -0.00019 0.00000 0.00981 0.00946 -0.08706 D29 -2.77833 0.00593 0.00000 0.09810 0.09969 -2.67864 D30 1.89190 0.00057 0.00000 0.02778 0.02739 1.91929 D31 0.99932 -0.00063 0.00000 -0.00961 -0.00961 0.98971 D32 -1.11680 -0.00131 0.00000 -0.00793 -0.00803 -1.12483 D33 3.12893 -0.00075 0.00000 -0.01314 -0.01291 3.11601 D34 -1.00655 0.00052 0.00000 -0.02612 -0.02597 -1.03253 D35 -3.12267 -0.00017 0.00000 -0.02444 -0.02439 3.13612 D36 1.12306 0.00039 0.00000 -0.02965 -0.02928 1.09378 D37 -2.95433 -0.00342 0.00000 -0.06087 -0.06125 -3.01558 D38 1.21274 -0.00411 0.00000 -0.05919 -0.05967 1.15307 D39 -0.82471 -0.00355 0.00000 -0.06440 -0.06456 -0.88928 D40 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 D41 -2.95169 0.00149 0.00000 0.03179 0.03187 -2.91982 D42 2.95165 -0.00149 0.00000 -0.03178 -0.03186 2.91979 D43 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D44 1.13626 -0.00074 0.00000 -0.01732 -0.01726 1.11899 D45 -0.61835 -0.00351 0.00000 -0.05938 -0.05918 -0.67753 D46 2.95062 0.00065 0.00000 0.01834 0.01785 2.96848 D47 -1.81394 0.00073 0.00000 0.01446 0.01456 -1.79938 D48 2.71464 -0.00204 0.00000 -0.02760 -0.02736 2.68728 D49 0.00042 0.00212 0.00000 0.05012 0.04968 0.05010 D50 -1.13626 0.00074 0.00000 0.01732 0.01727 -1.11899 D51 0.61838 0.00351 0.00000 0.05938 0.05919 0.67757 D52 -2.95065 -0.00065 0.00000 -0.01833 -0.01785 -2.96850 D53 1.81393 -0.00073 0.00000 -0.01447 -0.01457 1.79937 D54 -2.71461 0.00204 0.00000 0.02759 0.02736 -2.68726 D55 -0.00046 -0.00212 0.00000 -0.05012 -0.04968 -0.05014 D56 1.18888 0.00057 0.00000 0.00040 0.00061 1.18949 D57 -2.99030 0.00106 0.00000 0.00977 0.00973 -2.98058 D58 -0.98578 0.00057 0.00000 0.00688 0.00676 -0.97903 D59 -0.58841 -0.00298 0.00000 -0.05446 -0.05410 -0.64251 D60 1.51559 -0.00249 0.00000 -0.04509 -0.04498 1.47061 D61 -2.76307 -0.00298 0.00000 -0.04798 -0.04795 -2.81102 D62 2.96174 0.00100 0.00000 0.02330 0.02367 2.98540 D63 -1.21745 0.00149 0.00000 0.03267 0.03278 -1.18466 D64 0.78707 0.00100 0.00000 0.02977 0.02981 0.81689 D65 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D66 2.08830 0.00126 0.00000 0.01499 0.01489 2.10319 D67 -2.18112 0.00169 0.00000 0.02130 0.02129 -2.15983 D68 -2.08832 -0.00126 0.00000 -0.01498 -0.01489 -2.10320 D69 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D70 2.01376 0.00043 0.00000 0.00631 0.00639 2.02015 D71 2.18110 -0.00169 0.00000 -0.02129 -0.02128 2.15982 D72 -2.01378 -0.00043 0.00000 -0.00631 -0.00639 -2.02017 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -1.18882 -0.00057 0.00000 -0.00041 -0.00062 -1.18944 D75 0.58842 0.00298 0.00000 0.05445 0.05409 0.64251 D76 -2.96167 -0.00100 0.00000 -0.02331 -0.02368 -2.98535 D77 2.99036 -0.00107 0.00000 -0.00978 -0.00974 2.98063 D78 -1.51558 0.00249 0.00000 0.04508 0.04497 -1.47061 D79 1.21751 -0.00149 0.00000 -0.03268 -0.03279 1.18472 D80 0.98585 -0.00057 0.00000 -0.00689 -0.00677 0.97908 D81 2.76308 0.00298 0.00000 0.04798 0.04794 2.81103 D82 -0.78701 -0.00100 0.00000 -0.02978 -0.02982 -0.81683 Item Value Threshold Converged? Maximum Force 0.015165 0.000450 NO RMS Force 0.003563 0.000300 NO Maximum Displacement 0.281873 0.001800 NO RMS Displacement 0.048206 0.001200 NO Predicted change in Energy=-7.034192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640195 -0.699997 -0.923499 2 8 0 1.788762 -1.153544 -0.260695 3 6 0 2.456618 -0.000036 0.262079 4 6 0 0.640194 0.700066 -0.923426 5 1 0 2.386813 -0.000086 1.352008 6 1 0 3.493320 -0.000034 -0.089991 7 8 0 1.788790 1.153530 -0.260597 8 1 0 0.320209 1.368555 -1.709207 9 1 0 0.320145 -1.368436 -1.709293 10 6 0 -0.674139 -0.696957 1.496511 11 6 0 -0.674108 0.696831 1.496568 12 6 0 -0.997941 1.347013 0.298817 13 6 0 -2.095708 0.776769 -0.580091 14 6 0 -2.095759 -0.776654 -0.580140 15 6 0 -0.998029 -1.347032 0.298722 16 1 0 -0.849145 2.422014 0.222164 17 1 0 -0.235853 1.243788 2.326473 18 1 0 -0.235900 -1.244000 2.326369 19 1 0 -0.849268 -2.422030 0.221965 20 1 0 -3.064263 -1.143831 -0.211979 21 1 0 -2.007691 -1.171582 -1.600792 22 1 0 -3.064190 1.143988 -0.211915 23 1 0 -2.007602 1.171754 -1.600716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.401506 0.000000 3 C 2.279240 1.431749 0.000000 4 C 1.400064 2.279099 2.279246 0.000000 5 H 2.952708 2.070977 1.092162 2.952709 0.000000 6 H 3.053687 2.065247 1.094853 3.053700 1.817613 7 O 2.279095 2.307074 1.431747 1.401515 2.070979 8 H 2.235763 3.258193 3.212982 1.080148 3.938917 9 H 1.080145 2.073993 3.212996 2.235782 3.938916 10 C 2.753895 3.059760 3.436738 3.087919 3.142601 11 C 3.087920 3.546490 3.436719 2.753865 3.142583 12 C 2.892714 3.785704 3.708082 2.143805 3.792155 13 C 3.127928 4.349394 4.694289 2.758427 4.942621 14 C 2.758480 3.915813 4.694316 3.127936 4.942641 15 C 2.143888 2.848963 3.708144 2.892755 3.792207 16 H 3.643848 4.469488 4.098291 2.548648 4.196967 17 H 3.886912 4.066904 3.613617 3.409536 3.061892 18 H 3.409564 3.286387 3.613640 3.886914 3.061915 19 H 2.548722 2.966685 4.098359 3.643885 4.197027 20 H 3.798191 4.853279 5.658015 4.198704 5.785191 21 H 2.773521 4.026070 4.977235 3.312580 5.422462 22 H 4.198702 5.369560 5.657984 3.798127 5.785170 23 H 3.312537 4.649199 4.977184 2.773451 5.422423 6 7 8 9 10 6 H 0.000000 7 O 2.065245 0.000000 8 H 3.816219 2.073991 0.000000 9 H 3.816242 3.258213 2.736991 0.000000 10 C 4.513359 3.546512 3.941028 3.422961 0.000000 11 C 4.513341 3.059750 3.422992 3.940991 1.393787 12 C 4.705011 2.848903 2.402113 3.625399 2.391052 13 C 5.663996 3.915782 2.731624 3.422476 2.916333 14 C 5.664025 4.349418 3.422516 2.731626 2.517903 15 C 4.705074 3.785764 3.625458 2.402117 1.400786 16 H 4.982043 2.966616 2.491457 4.411947 3.373806 17 H 4.614447 3.286374 4.075719 4.839448 2.155788 18 H 4.614469 4.066929 4.839481 4.075688 1.086266 19 H 4.982113 4.469546 4.411988 2.491454 2.151980 20 H 6.657706 5.369576 4.473078 3.707642 2.971755 21 H 5.823759 4.649251 3.447198 2.338663 3.405424 22 H 6.657671 4.853233 3.707623 4.473046 3.467008 23 H 5.823703 4.026020 2.338633 3.447138 3.855259 11 12 13 14 15 11 C 0.000000 12 C 1.400790 0.000000 13 C 2.517905 1.517481 0.000000 14 C 2.916327 2.547103 1.553423 0.000000 15 C 2.391053 2.694044 2.547104 1.517478 0.000000 16 H 2.151976 1.087954 2.214580 3.525509 3.772762 17 H 1.086266 2.168600 3.482137 3.998730 3.377134 18 H 2.155787 3.377132 3.998737 3.482138 2.168596 19 H 3.373809 3.772756 3.525510 2.214582 1.087953 20 H 3.466988 3.276416 2.182272 1.099255 2.138090 21 H 3.855262 3.312315 2.201284 1.097931 2.158322 22 H 2.971760 2.138095 1.099255 2.182274 3.276424 23 H 3.405426 2.158323 1.097931 2.201282 3.312308 16 17 18 19 20 16 H 0.000000 17 H 2.488465 0.000000 18 H 4.271230 2.487788 0.000000 19 H 4.844044 4.271236 2.488472 0.000000 20 H 4.220246 4.488248 3.801695 2.593897 0.000000 21 H 4.192771 4.939315 4.308953 2.495597 1.745255 22 H 2.593877 3.801692 4.488273 4.220263 2.287819 23 H 2.495609 4.308956 4.939311 4.192754 2.899493 21 22 23 21 H 0.000000 22 H 2.899489 0.000000 23 H 2.343337 1.745256 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 0.663868 -0.700007 -0.909032 2 8 0 1.794638 -1.153542 -0.216293 3 6 0 2.448534 -0.000024 0.323822 4 6 0 0.663861 0.700057 -0.908976 5 1 0 2.350135 -0.000060 1.411542 6 1 0 3.494122 -0.000023 -0.000906 7 8 0 1.794656 1.153533 -0.216223 8 1 0 0.364616 1.368535 -1.702897 9 1 0 0.364563 -1.368457 -1.702949 10 6 0 -0.713554 -0.696940 1.475635 11 6 0 -0.713529 0.696847 1.475675 12 6 0 -1.005803 1.347013 0.269826 13 6 0 -2.080113 0.776754 -0.637595 14 6 0 -2.080157 -0.776669 -0.637626 15 6 0 -1.005880 -1.347031 0.269763 16 1 0 -0.855049 2.422014 0.197092 17 1 0 -0.297216 1.243817 2.316794 18 1 0 -0.297253 -1.243971 2.316720 19 1 0 -0.855152 -2.422030 0.196952 20 1 0 -3.057993 -1.143844 -0.295016 21 1 0 -1.965320 -1.171609 -1.655608 22 1 0 -3.057929 1.143975 -0.294980 23 1 0 -1.965240 1.171727 -1.655560 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9539544 1.0465367 0.9708986 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 655.4034828596 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= 225 RedAO= T EigKep= 9.92D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.000006 0.013140 -0.000001 Ang= 1.51 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. 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) = -500.511520386 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0094 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 -0.007471689 -0.022340941 0.015209532 2 8 0.000479975 0.008075662 -0.001415281 3 6 -0.008704734 0.000001001 -0.008917565 4 6 -0.007468944 0.022338886 0.015210011 5 1 0.002780993 -0.000000179 0.002334906 6 1 0.002687588 -0.000000158 0.002268604 7 8 0.000479944 -0.008075980 -0.001415157 8 1 0.001297959 -0.004188202 -0.006070463 9 1 0.001299999 0.004189126 -0.006072031 10 6 -0.001077775 0.007694444 0.007131173 11 6 -0.001078034 -0.007694987 0.007131064 12 6 0.011822338 -0.002383940 -0.015760091 13 6 -0.003584304 0.002035114 0.000776477 14 6 -0.003584505 -0.002035089 0.000776035 15 6 0.011822679 0.002385520 -0.015758510 16 1 -0.001485344 0.000619666 0.002186590 17 1 0.000138625 0.000565719 -0.000155364 18 1 0.000138301 -0.000565827 -0.000155187 19 1 -0.001485357 -0.000619725 0.002186993 20 1 0.000876965 0.000787390 0.000051565 21 1 0.000619218 0.000102911 0.000202459 22 1 0.000877037 -0.000787611 0.000051790 23 1 0.000619063 -0.000102799 0.000202449 ------------------------------------------------------------------- Cartesian Forces: Max 0.022340941 RMS 0.006664587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009916350 RMS 0.002078959 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.73D-03 DEPred=-7.03D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 5.0454D-01 1.1625D+00 Trust test= 1.24D+00 RLast= 3.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00569 0.01045 0.01171 0.02033 0.02143 Eigenvalues --- 0.02146 0.02279 0.02487 0.03178 0.03705 Eigenvalues --- 0.03734 0.03791 0.04235 0.04484 0.04964 Eigenvalues --- 0.05060 0.05576 0.06759 0.06870 0.06896 Eigenvalues --- 0.07227 0.07354 0.08221 0.08294 0.08402 Eigenvalues --- 0.08464 0.09031 0.10337 0.10519 0.10854 Eigenvalues --- 0.11567 0.11739 0.11881 0.13129 0.13347 Eigenvalues --- 0.15195 0.15679 0.16415 0.20030 0.20654 Eigenvalues --- 0.25681 0.28743 0.30434 0.30979 0.32464 Eigenvalues --- 0.32625 0.33060 0.33207 0.33973 0.34580 Eigenvalues --- 0.34903 0.34964 0.35277 0.35278 0.36646 Eigenvalues --- 0.36725 0.36824 0.38228 0.41466 0.41959 Eigenvalues --- 0.42027 0.44536 0.45534 RFO step: Lambda=-9.88092073D-03 EMin= 5.68548522D-03 Quartic linear search produced a step of 0.77978. Iteration 1 RMS(Cart)= 0.04510424 RMS(Int)= 0.00332454 Iteration 2 RMS(Cart)= 0.00335291 RMS(Int)= 0.00199225 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00199224 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00199224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64846 -0.00429 -0.01466 -0.01387 -0.02805 2.62042 R2 2.64574 0.00917 0.00105 0.03771 0.03939 2.68513 R3 2.04118 0.00144 0.01018 0.00613 0.01631 2.05749 R4 4.05136 -0.00992 0.00268 -0.21032 -0.20792 3.84344 R5 2.70561 -0.00389 -0.03141 -0.02097 -0.05364 2.65197 R6 2.06389 0.00215 -0.00839 0.01015 0.00176 2.06565 R7 2.06897 0.00181 -0.00339 0.00850 0.00511 2.07408 R8 2.70561 -0.00389 -0.03141 -0.02097 -0.05364 2.65197 R9 2.64848 -0.00429 -0.01465 -0.01387 -0.02804 2.62044 R10 2.04118 0.00144 0.01018 0.00613 0.01631 2.05749 R11 4.05121 -0.00992 0.00268 -0.21031 -0.20791 3.84329 R12 2.63388 -0.00452 -0.02085 -0.01678 -0.03657 2.59730 R13 2.64710 0.00696 0.01833 0.02305 0.04186 2.68896 R14 2.05275 0.00022 0.00037 0.00099 0.00136 2.05411 R15 2.64711 0.00696 0.01833 0.02306 0.04186 2.68897 R16 2.05274 0.00022 0.00037 0.00099 0.00136 2.05411 R17 2.86762 0.00071 0.01087 0.00348 0.01431 2.88193 R18 2.05593 0.00026 -0.00187 0.00118 -0.00069 2.05524 R19 2.93554 0.00060 0.01601 0.00299 0.01886 2.95441 R20 2.07729 -0.00102 -0.01773 -0.00477 -0.02250 2.05479 R21 2.07479 -0.00017 -0.01144 -0.00071 -0.01215 2.06264 R22 2.86762 0.00071 0.01087 0.00348 0.01431 2.88192 R23 2.07729 -0.00102 -0.01773 -0.00477 -0.02250 2.05479 R24 2.07479 -0.00017 -0.01144 -0.00071 -0.01215 2.06264 R25 2.05593 0.00025 -0.00187 0.00118 -0.00069 2.05524 A1 1.90032 -0.00209 -0.00459 -0.01146 -0.01745 1.88287 A2 1.96775 0.00216 0.01591 0.01982 0.02308 1.99083 A3 1.83273 0.00262 0.04200 0.03095 0.07173 1.90446 A4 2.23811 -0.00250 -0.04791 -0.06115 -0.11095 2.12716 A5 1.87735 -0.00024 -0.00404 0.00866 0.00422 1.88156 A6 1.57235 0.00203 0.03061 0.04759 0.07935 1.65170 A7 1.86945 0.00135 -0.00026 0.00882 0.01056 1.88001 A8 1.91191 0.00072 0.01130 0.01036 0.02155 1.93346 A9 1.90104 0.00015 0.01164 0.00884 0.01956 1.92060 A10 1.87366 0.00137 0.01164 0.00318 0.01336 1.88702 A11 1.96214 -0.00292 -0.05353 -0.03974 -0.09311 1.86903 A12 1.91191 0.00072 0.01130 0.01036 0.02155 1.93347 A13 1.90104 0.00015 0.01164 0.00884 0.01956 1.92060 A14 1.90030 -0.00209 -0.00459 -0.01146 -0.01745 1.88285 A15 2.23807 -0.00250 -0.04792 -0.06114 -0.11095 2.12712 A16 1.87738 -0.00023 -0.00404 0.00867 0.00422 1.88160 A17 1.96773 0.00216 0.01592 0.01982 0.02310 1.99082 A18 1.83274 0.00262 0.04201 0.03095 0.07173 1.90447 A19 1.57242 0.00202 0.03059 0.04756 0.07930 1.65172 A20 1.86945 0.00135 -0.00026 0.00882 0.01056 1.88001 A21 2.05344 -0.00012 -0.00531 -0.00574 -0.01203 2.04141 A22 2.09851 0.00057 0.00121 0.00690 0.00804 2.10655 A23 2.10926 -0.00050 -0.00050 -0.00328 -0.00376 2.10550 A24 2.05343 -0.00012 -0.00532 -0.00574 -0.01203 2.04140 A25 2.09851 0.00057 0.00121 0.00690 0.00805 2.10656 A26 2.10926 -0.00050 -0.00050 -0.00328 -0.00376 2.10550 A27 1.74241 0.00089 0.03129 0.01549 0.04737 1.78978 A28 1.68018 0.00042 0.01394 0.01170 0.02689 1.70707 A29 1.72491 0.00050 0.00985 0.02481 0.03479 1.75970 A30 2.08066 -0.00065 -0.01079 -0.01239 -0.02680 2.05386 A31 2.07974 -0.00038 -0.01311 -0.01124 -0.02697 2.05277 A32 2.01467 0.00014 -0.00105 -0.00161 -0.00548 2.00919 A33 1.95608 0.00004 -0.00998 -0.00525 -0.01583 1.94025 A34 1.89424 0.00014 0.01208 0.00271 0.01509 1.90933 A35 1.92321 -0.00031 -0.01227 -0.00360 -0.01570 1.90751 A36 1.91139 -0.00021 0.00416 -0.00068 0.00328 1.91467 A37 1.93877 0.00006 0.00908 -0.00068 0.00857 1.94734 A38 1.83576 0.00031 -0.00218 0.00846 0.00624 1.84200 A39 1.95609 0.00004 -0.00999 -0.00525 -0.01583 1.94026 A40 1.91138 -0.00021 0.00416 -0.00068 0.00328 1.91467 A41 1.93877 0.00006 0.00908 -0.00068 0.00857 1.94734 A42 1.89423 0.00014 0.01208 0.00272 0.01509 1.90932 A43 1.92321 -0.00031 -0.01226 -0.00360 -0.01569 1.90752 A44 1.83575 0.00031 -0.00218 0.00846 0.00624 1.84199 A45 1.74237 0.00089 0.03129 0.01550 0.04738 1.78975 A46 1.68017 0.00042 0.01394 0.01170 0.02688 1.70705 A47 1.72491 0.00050 0.00985 0.02480 0.03479 1.75970 A48 2.08066 -0.00065 -0.01079 -0.01239 -0.02680 2.05386 A49 2.07975 -0.00038 -0.01311 -0.01124 -0.02697 2.05278 A50 2.01468 0.00014 -0.00105 -0.00161 -0.00548 2.00920 D1 0.08701 0.00032 -0.00738 0.00768 0.00106 0.08808 D2 2.67871 -0.00394 -0.07774 -0.08670 -0.16903 2.50968 D3 -1.91930 0.00022 -0.02135 -0.01261 -0.03230 -1.95160 D4 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D5 2.48090 -0.00316 -0.05815 -0.07572 -0.12742 2.35348 D6 -1.97719 -0.00191 -0.04460 -0.03486 -0.07731 -2.05450 D7 -2.48097 0.00316 0.05817 0.07575 0.12746 -2.35351 D8 -0.00010 0.00000 0.00002 0.00003 0.00005 -0.00005 D9 1.82500 0.00125 0.01357 0.04090 0.05016 1.87516 D10 1.97722 0.00191 0.04459 0.03484 0.07729 2.05451 D11 -1.82509 -0.00125 -0.01356 -0.04087 -0.05012 -1.87521 D12 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 D13 1.03251 -0.00102 0.02026 0.01050 0.03083 1.06334 D14 -3.13614 -0.00138 0.01903 0.00435 0.02323 -3.11291 D15 -1.09379 -0.00104 0.02284 0.01041 0.03242 -1.06137 D16 -0.98972 0.00020 0.00751 0.00476 0.01256 -0.97716 D17 1.12481 -0.00015 0.00627 -0.00139 0.00496 1.12977 D18 -3.11603 0.00019 0.01008 0.00467 0.01415 -3.10188 D19 3.01556 0.00213 0.04777 0.04879 0.09783 3.11339 D20 -1.15309 0.00177 0.04654 0.04264 0.09023 -1.06286 D21 0.88926 0.00212 0.05035 0.04870 0.09942 0.98868 D22 1.93540 0.00131 0.03619 0.00676 0.04310 1.97851 D23 -2.19515 -0.00176 -0.01534 -0.03015 -0.04608 -2.24123 D24 -0.13929 -0.00074 0.01040 -0.01319 -0.00384 -0.14313 D25 0.13931 0.00074 -0.01040 0.01319 0.00383 0.14314 D26 -1.93538 -0.00131 -0.03619 -0.00677 -0.04311 -1.97849 D27 2.19517 0.00176 0.01533 0.03014 0.04608 2.24124 D28 -0.08706 -0.00032 0.00738 -0.00767 -0.00105 -0.08811 D29 -2.67864 0.00394 0.07773 0.08668 0.16901 -2.50963 D30 1.91929 -0.00022 0.02136 0.01262 0.03232 1.95162 D31 0.98971 -0.00020 -0.00749 -0.00475 -0.01253 0.97718 D32 -1.12483 0.00015 -0.00626 0.00140 -0.00494 -1.12977 D33 3.11601 -0.00019 -0.01007 -0.00466 -0.01413 3.10189 D34 -1.03253 0.00102 -0.02025 -0.01049 -0.03081 -1.06334 D35 3.13612 0.00138 -0.01902 -0.00434 -0.02321 3.11291 D36 1.09378 0.00104 -0.02283 -0.01040 -0.03240 1.06138 D37 -3.01558 -0.00213 -0.04776 -0.04878 -0.09781 -3.11339 D38 1.15307 -0.00177 -0.04653 -0.04263 -0.09021 1.06286 D39 -0.88928 -0.00212 -0.05034 -0.04869 -0.09940 -0.98868 D40 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D41 -2.91982 0.00031 0.02485 0.01098 0.03611 -2.88371 D42 2.91979 -0.00031 -0.02485 -0.01097 -0.03610 2.88369 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 1.11899 -0.00025 -0.01346 -0.01828 -0.03151 1.08749 D45 -0.67753 -0.00110 -0.04615 -0.03787 -0.08317 -0.76070 D46 2.96848 0.00078 0.01392 0.01729 0.02985 2.99832 D47 -1.79938 -0.00008 0.01136 -0.00860 0.00299 -1.79639 D48 2.68728 -0.00093 -0.02133 -0.02818 -0.04867 2.63861 D49 0.05010 0.00095 0.03874 0.02698 0.06435 0.11445 D50 -1.11899 0.00025 0.01346 0.01828 0.03151 -1.08749 D51 0.67757 0.00110 0.04615 0.03786 0.08317 0.76074 D52 -2.96850 -0.00078 -0.01392 -0.01729 -0.02984 -2.99833 D53 1.79937 0.00008 -0.01136 0.00859 -0.00300 1.79636 D54 -2.68726 0.00093 0.02133 0.02818 0.04866 -2.63859 D55 -0.05014 -0.00095 -0.03874 -0.02698 -0.06435 -0.11448 D56 1.18949 0.00005 0.00047 -0.01382 -0.01291 1.17658 D57 -2.98058 -0.00010 0.00758 -0.01617 -0.00882 -2.98940 D58 -0.97903 0.00017 0.00527 -0.00649 -0.00155 -0.98058 D59 -0.64251 -0.00108 -0.04219 -0.03588 -0.07693 -0.71945 D60 1.47061 -0.00123 -0.03508 -0.03823 -0.07285 1.39776 D61 -2.81102 -0.00096 -0.03739 -0.02855 -0.06558 -2.87660 D62 2.98540 0.00086 0.01845 0.01984 0.03913 3.02453 D63 -1.18466 0.00071 0.02556 0.01749 0.04321 -1.14145 D64 0.81689 0.00099 0.02325 0.02717 0.05049 0.86738 D65 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D66 2.10319 0.00005 0.01161 -0.00045 0.01089 2.11408 D67 -2.15983 0.00034 0.01660 0.00906 0.02558 -2.13426 D68 -2.10320 -0.00005 -0.01161 0.00046 -0.01087 -2.11408 D69 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 D70 2.02015 0.00028 0.00499 0.00952 0.01469 2.03485 D71 2.15982 -0.00034 -0.01659 -0.00906 -0.02556 2.13425 D72 -2.02017 -0.00028 -0.00498 -0.00951 -0.01468 -2.03486 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -1.18944 -0.00005 -0.00048 0.01381 0.01289 -1.17655 D75 0.64251 0.00108 0.04218 0.03588 0.07692 0.71943 D76 -2.98535 -0.00086 -0.01846 -0.01985 -0.03915 -3.02450 D77 2.98063 0.00010 -0.00759 0.01616 0.00880 2.98943 D78 -1.47061 0.00123 0.03507 0.03823 0.07284 -1.39777 D79 1.18472 -0.00071 -0.02557 -0.01750 -0.04323 1.14148 D80 0.97908 -0.00017 -0.00528 0.00648 0.00153 0.98061 D81 2.81103 0.00096 0.03739 0.02855 0.06557 2.87660 D82 -0.81683 -0.00099 -0.02326 -0.02718 -0.05050 -0.86733 Item Value Threshold Converged? Maximum Force 0.009916 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.236039 0.001800 NO RMS Displacement 0.044529 0.001200 NO Predicted change in Energy=-7.640460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.604521 -0.710423 -0.850808 2 8 0 1.786028 -1.136207 -0.262939 3 6 0 2.463556 -0.000045 0.205591 4 6 0 0.604523 0.710486 -0.850724 5 1 0 2.511720 -0.000108 1.297624 6 1 0 3.497434 -0.000040 -0.162822 7 8 0 1.786057 1.136179 -0.262820 8 1 0 0.312823 1.285491 -1.728062 9 1 0 0.312783 -1.285355 -1.728177 10 6 0 -0.722603 -0.687271 1.527593 11 6 0 -0.722576 0.687163 1.527648 12 6 0 -0.965337 1.332410 0.282864 13 6 0 -2.085040 0.781759 -0.593965 14 6 0 -2.085082 -0.781647 -0.594018 15 6 0 -0.965414 -1.332421 0.282774 16 1 0 -0.833500 2.411126 0.240036 17 1 0 -0.315578 1.242024 2.369088 18 1 0 -0.315625 -1.242211 2.368991 19 1 0 -0.833608 -2.411137 0.239853 20 1 0 -3.042011 -1.148213 -0.230371 21 1 0 -1.982872 -1.182974 -1.603902 22 1 0 -3.041949 1.148355 -0.230297 23 1 0 -1.982800 1.183147 -1.603822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.386665 0.000000 3 C 2.253137 1.403364 0.000000 4 C 1.420909 2.269741 2.253145 0.000000 5 H 2.959343 2.062210 1.093095 2.959349 0.000000 6 H 3.057272 2.056650 1.097557 3.057285 1.761970 7 O 2.269735 2.272386 1.403360 1.386676 2.062212 8 H 2.199621 3.190852 3.165007 1.088779 3.955084 9 H 1.088777 2.083175 3.165013 2.199640 3.955080 10 C 2.723707 3.114607 3.517325 3.061271 3.314501 11 C 3.061288 3.581058 3.517318 2.723672 3.314502 12 C 2.814752 3.736574 3.679499 2.033783 3.859438 13 C 3.086473 4.332821 4.684040 2.702731 5.031861 14 C 2.702772 3.901387 4.684056 3.086476 5.031868 15 C 2.033859 2.811892 3.679540 2.814780 3.859460 16 H 3.605817 4.438298 4.084790 2.479888 4.257116 17 H 3.876385 4.123142 3.734573 3.390621 3.268721 18 H 3.390659 3.369754 3.734585 3.876373 3.268719 19 H 2.479957 2.956474 4.084829 3.605844 4.257130 20 H 3.724755 4.828164 5.640888 4.139663 5.873401 21 H 2.735883 4.000622 4.944118 3.293490 5.478994 22 H 4.139666 5.341316 5.640869 3.724703 5.873393 23 H 3.293458 4.624006 4.944087 2.735836 5.478977 6 7 8 9 10 6 H 0.000000 7 O 2.056649 0.000000 8 H 3.774164 2.083182 0.000000 9 H 3.774172 3.190867 2.570845 0.000000 10 C 4.597662 3.581050 3.945020 3.468395 0.000000 11 C 4.597654 3.114583 3.468385 3.945021 1.374434 12 C 4.678716 2.811840 2.383216 3.539854 2.384823 13 C 5.653416 3.901367 2.699939 3.362878 2.918097 14 C 5.653435 4.332836 3.362895 2.699962 2.523190 15 C 4.678761 3.736609 3.539888 2.383259 1.422937 16 H 4.973229 2.956422 2.540575 4.341865 3.357107 17 H 4.742610 3.369720 4.145289 4.854901 2.143820 18 H 4.742625 4.123134 4.854901 4.145304 1.086987 19 H 4.973275 4.438330 4.341895 2.540618 2.154602 20 H 6.639820 5.341324 4.406915 3.676530 2.946619 21 H 5.788765 4.624045 3.373270 2.301294 3.411782 22 H 6.639796 4.828131 3.676493 4.406905 3.440794 23 H 5.788728 4.000597 2.301259 3.373227 3.859056 11 12 13 14 15 11 C 0.000000 12 C 1.422941 0.000000 13 C 2.523192 1.525051 0.000000 14 C 2.918097 2.547938 1.563406 0.000000 15 C 2.384827 2.664831 2.547938 1.525049 0.000000 16 H 2.154599 1.087586 2.217374 3.529292 3.746114 17 H 1.086987 2.186936 3.481742 4.000799 3.376797 18 H 2.143818 3.376792 4.000799 3.481741 2.186930 19 H 3.357113 3.746111 3.529295 2.217379 1.087587 20 H 3.440787 3.275588 2.184671 1.087347 2.146976 21 H 3.859062 3.304909 2.211467 1.091502 2.148744 22 H 2.946618 2.146981 1.087346 2.184672 3.275590 23 H 3.411783 2.148742 1.091502 2.211465 3.304905 16 17 18 19 20 16 H 0.000000 17 H 2.483527 0.000000 18 H 4.259991 2.484235 0.000000 19 H 4.822264 4.259998 2.483530 0.000000 20 H 4.215175 4.461375 3.768116 2.587110 0.000000 21 H 4.199847 4.944202 4.308956 2.495722 1.734811 22 H 2.587093 3.768113 4.461384 4.215187 2.296568 23 H 2.495723 4.308957 4.944196 4.199841 2.905776 21 22 23 21 H 0.000000 22 H 2.905775 0.000000 23 H 2.366121 1.734814 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 0.638190 -0.710448 -0.837258 2 8 0 1.798865 -1.136199 -0.209237 3 6 0 2.459932 -0.000012 0.282190 4 6 0 0.638176 0.710461 -0.837228 5 1 0 2.470651 -0.000034 1.375233 6 1 0 3.505826 -0.000010 -0.050583 7 8 0 1.798870 1.136188 -0.209201 8 1 0 0.376703 1.285430 -1.724067 9 1 0 0.376689 -1.285416 -1.724086 10 6 0 -0.769646 -0.687221 1.494274 11 6 0 -0.769634 0.687213 1.494278 12 6 0 -0.969607 1.332411 0.241884 13 6 0 -2.058605 0.781716 -0.672774 14 6 0 -2.058632 -0.781690 -0.672770 15 6 0 -0.969657 -1.332419 0.241891 16 1 0 -0.836390 2.411127 0.203557 17 1 0 -0.391709 1.242110 2.349149 18 1 0 -0.391731 -1.242126 2.349144 19 1 0 -0.836448 -2.411137 0.203553 20 1 0 -3.027455 -1.148252 -0.342110 21 1 0 -1.921876 -1.183054 -1.678544 22 1 0 -3.027416 1.148316 -0.342120 23 1 0 -1.921828 1.183068 -1.678550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9784207 1.0513250 0.9783310 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6746905360 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000012 0.004543 -0.000002 Ang= 0.52 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. 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) = -500.525117935 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.032221392 -0.032919381 0.014884793 2 8 0.000943335 -0.008418901 -0.002444411 3 6 0.014682681 -0.000001146 0.007306147 4 6 -0.032217580 0.032918025 0.014886295 5 1 -0.003878820 -0.000000079 0.004806103 6 1 0.001287298 0.000000234 -0.004399136 7 8 0.000940664 0.008420063 -0.002443962 8 1 0.004927319 -0.002136819 -0.001962776 9 1 0.004926938 0.002137619 -0.001963635 10 6 0.003717055 0.008078074 0.007826272 11 6 0.003717200 -0.008079337 0.007824560 12 6 0.022671384 -0.005931560 -0.025652697 13 6 0.003085335 -0.004554662 0.002896429 14 6 0.003085149 0.004553732 0.002897170 15 6 0.022671170 0.005932905 -0.025652366 16 1 -0.001968041 0.001371948 0.001009590 17 1 -0.002391895 0.000555812 0.000611737 18 1 -0.002391875 -0.000556040 0.000611947 19 1 -0.001968116 -0.001371039 0.001009622 20 1 -0.005153241 -0.001421078 0.002955664 21 1 0.000344413 -0.000067868 -0.003981624 22 1 -0.005152955 0.001421292 0.002955884 23 1 0.000343973 0.000068207 -0.003981606 ------------------------------------------------------------------- Cartesian Forces: Max 0.032919381 RMS 0.010862096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026303060 RMS 0.004134582 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.36D-02 DEPred=-7.64D-03 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-01 DXNew= 8.4853D-01 1.9732D+00 Trust test= 1.78D+00 RLast= 6.58D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.76354 0.00014 0.00580 0.01090 0.01180 Eigenvalues --- 0.02123 0.02156 0.02335 0.02518 0.03275 Eigenvalues --- 0.03855 0.03897 0.03915 0.04780 0.04845 Eigenvalues --- 0.04985 0.05132 0.05829 0.06467 0.06520 Eigenvalues --- 0.06853 0.06952 0.06968 0.08106 0.08158 Eigenvalues --- 0.08249 0.08251 0.08718 0.09754 0.10265 Eigenvalues --- 0.10865 0.11806 0.12108 0.12859 0.13016 Eigenvalues --- 0.15024 0.15529 0.16922 0.17827 0.19864 Eigenvalues --- 0.21655 0.25686 0.28677 0.30940 0.31445 Eigenvalues --- 0.32464 0.32888 0.33060 0.33605 0.33980 Eigenvalues --- 0.34686 0.34903 0.35013 0.35277 0.35279 Eigenvalues --- 0.36624 0.36700 0.36824 0.39022 0.41397 Eigenvalues --- 0.41656 0.42188 0.45287 RFO step: Lambda=-2.76427442D+00 EMin=-2.76354374D+00 I= 1 Eig= -2.76D+00 Dot1= -2.70D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.70D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.40D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.04872366 RMS(Int)= 0.00554431 Iteration 2 RMS(Cart)= 0.00857831 RMS(Int)= 0.00027351 Iteration 3 RMS(Cart)= 0.00001161 RMS(Int)= 0.00027337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62042 0.00625 0.00000 0.14514 0.14484 2.76525 R2 2.68513 0.02115 0.00000 0.16096 0.16017 2.84530 R3 2.05749 -0.00087 0.00000 -0.03175 -0.03175 2.02574 R4 3.84344 -0.02630 0.00000 -0.24566 -0.24561 3.59783 R5 2.65197 0.01183 0.00000 0.21853 0.21930 2.87127 R6 2.06565 0.00463 0.00000 0.03218 0.03218 2.09783 R7 2.07408 0.00269 0.00000 0.01049 0.01049 2.08457 R8 2.65197 0.01183 0.00000 0.21855 0.21931 2.87128 R9 2.62044 0.00624 0.00000 0.14511 0.14480 2.76524 R10 2.05749 -0.00087 0.00000 -0.03175 -0.03175 2.02574 R11 3.84329 -0.02630 0.00000 -0.24565 -0.24560 3.59769 R12 2.59730 -0.00439 0.00000 -0.00022 -0.00046 2.59684 R13 2.68896 0.00903 0.00000 0.02671 0.02660 2.71556 R14 2.05411 -0.00014 0.00000 -0.00520 -0.00520 2.04891 R15 2.68897 0.00903 0.00000 0.02670 0.02659 2.71556 R16 2.05411 -0.00014 0.00000 -0.00520 -0.00520 2.04891 R17 2.88193 0.00053 0.00000 -0.00262 -0.00258 2.87935 R18 2.05524 0.00108 0.00000 0.01121 0.01121 2.06646 R19 2.95441 -0.00212 0.00000 -0.04075 -0.04066 2.91375 R20 2.05479 0.00600 0.00000 0.09824 0.09824 2.15303 R21 2.06264 0.00374 0.00000 0.05410 0.05410 2.11674 R22 2.88192 0.00053 0.00000 -0.00262 -0.00259 2.87933 R23 2.05479 0.00600 0.00000 0.09824 0.09824 2.15303 R24 2.06264 0.00374 0.00000 0.05410 0.05410 2.11674 R25 2.05524 0.00108 0.00000 0.01120 0.01120 2.06645 A1 1.88287 -0.00113 0.00000 0.01512 0.01450 1.89737 A2 1.99083 -0.00013 0.00000 -0.02607 -0.02595 1.96488 A3 1.90446 0.00137 0.00000 -0.01943 -0.01908 1.88538 A4 2.12716 -0.00137 0.00000 0.01951 0.01969 2.14685 A5 1.88156 -0.00030 0.00000 0.00081 0.00088 1.88245 A6 1.65170 0.00242 0.00000 0.00457 0.00421 1.65591 A7 1.88001 0.00101 0.00000 -0.00599 -0.00570 1.87431 A8 1.93346 -0.00080 0.00000 -0.02247 -0.02342 1.91004 A9 1.92060 -0.00120 0.00000 -0.02013 -0.02104 1.89956 A10 1.88702 0.00013 0.00000 -0.01821 -0.01758 1.86944 A11 1.86903 0.00384 0.00000 0.10319 0.10334 1.97237 A12 1.93347 -0.00080 0.00000 -0.02247 -0.02343 1.91004 A13 1.92060 -0.00120 0.00000 -0.02014 -0.02104 1.89956 A14 1.88285 -0.00113 0.00000 0.01513 0.01452 1.89737 A15 2.12712 -0.00137 0.00000 0.01952 0.01969 2.14682 A16 1.88160 -0.00030 0.00000 0.00079 0.00086 1.88246 A17 1.99082 -0.00013 0.00000 -0.02609 -0.02596 1.96486 A18 1.90447 0.00137 0.00000 -0.01944 -0.01908 1.88539 A19 1.65172 0.00242 0.00000 0.00459 0.00423 1.65595 A20 1.88001 0.00101 0.00000 -0.00599 -0.00570 1.87431 A21 2.04141 -0.00020 0.00000 -0.00156 -0.00160 2.03980 A22 2.10655 0.00050 0.00000 -0.00118 -0.00131 2.10524 A23 2.10550 -0.00002 0.00000 0.00796 0.00788 2.11339 A24 2.04140 -0.00019 0.00000 -0.00155 -0.00159 2.03980 A25 2.10656 0.00050 0.00000 -0.00119 -0.00132 2.10524 A26 2.10550 -0.00002 0.00000 0.00796 0.00788 2.11339 A27 1.78978 0.00013 0.00000 -0.01251 -0.01244 1.77734 A28 1.70707 0.00136 0.00000 0.01353 0.01320 1.72027 A29 1.75970 0.00056 0.00000 0.00175 0.00191 1.76161 A30 2.05386 -0.00152 0.00000 -0.01013 -0.00995 2.04391 A31 2.05277 -0.00009 0.00000 0.00493 0.00478 2.05755 A32 2.00919 0.00040 0.00000 0.00382 0.00384 2.01302 A33 1.94025 0.00086 0.00000 0.01101 0.01091 1.95116 A34 1.90933 -0.00060 0.00000 -0.01037 -0.01032 1.89901 A35 1.90751 0.00065 0.00000 0.01470 0.01483 1.92234 A36 1.91467 -0.00024 0.00000 0.00053 0.00066 1.91532 A37 1.94734 -0.00129 0.00000 -0.02033 -0.02045 1.92689 A38 1.84200 0.00061 0.00000 0.00402 0.00398 1.84598 A39 1.94026 0.00086 0.00000 0.01101 0.01091 1.95116 A40 1.91467 -0.00024 0.00000 0.00053 0.00066 1.91532 A41 1.94734 -0.00129 0.00000 -0.02034 -0.02046 1.92689 A42 1.90932 -0.00060 0.00000 -0.01037 -0.01032 1.89901 A43 1.90752 0.00065 0.00000 0.01470 0.01483 1.92235 A44 1.84199 0.00061 0.00000 0.00402 0.00399 1.84598 A45 1.78975 0.00013 0.00000 -0.01251 -0.01245 1.77731 A46 1.70705 0.00136 0.00000 0.01353 0.01320 1.72025 A47 1.75970 0.00056 0.00000 0.00176 0.00191 1.76162 A48 2.05386 -0.00152 0.00000 -0.01012 -0.00995 2.04392 A49 2.05278 -0.00009 0.00000 0.00493 0.00478 2.05756 A50 2.00920 0.00040 0.00000 0.00382 0.00384 2.01303 D1 0.08808 0.00036 0.00000 0.00047 0.00050 0.08857 D2 2.50968 -0.00297 0.00000 0.01916 0.01872 2.52840 D3 -1.95160 0.00061 0.00000 0.00161 0.00187 -1.94973 D4 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 D5 2.35348 -0.00303 0.00000 -0.00250 -0.00256 2.35091 D6 -2.05450 -0.00085 0.00000 0.01441 0.01432 -2.04018 D7 -2.35351 0.00303 0.00000 0.00248 0.00255 -2.35096 D8 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D9 1.87516 0.00217 0.00000 0.01690 0.01687 1.89203 D10 2.05451 0.00085 0.00000 -0.01442 -0.01432 2.04019 D11 -1.87521 -0.00217 0.00000 -0.01691 -0.01688 -1.89209 D12 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.06334 -0.00107 0.00000 -0.00017 -0.00060 1.06274 D14 -3.11291 -0.00219 0.00000 -0.01000 -0.01042 -3.12333 D15 -1.06137 -0.00124 0.00000 -0.00166 -0.00202 -1.06339 D16 -0.97716 -0.00030 0.00000 -0.00814 -0.00805 -0.98521 D17 1.12977 -0.00142 0.00000 -0.01796 -0.01787 1.11190 D18 -3.10188 -0.00046 0.00000 -0.00963 -0.00946 -3.11134 D19 3.11339 0.00020 0.00000 -0.03196 -0.03202 3.08137 D20 -1.06286 -0.00091 0.00000 -0.04179 -0.04184 -1.10471 D21 0.98868 0.00004 0.00000 -0.03345 -0.03344 0.95524 D22 1.97851 -0.00205 0.00000 -0.05164 -0.05101 1.92750 D23 -2.24123 0.00144 0.00000 0.04932 0.04871 -2.19252 D24 -0.14313 -0.00066 0.00000 0.00175 0.00161 -0.14152 D25 0.14314 0.00065 0.00000 -0.00175 -0.00161 0.14153 D26 -1.97849 0.00205 0.00000 0.05163 0.05100 -1.92749 D27 2.24124 -0.00144 0.00000 -0.04933 -0.04871 2.19253 D28 -0.08811 -0.00036 0.00000 -0.00047 -0.00049 -0.08859 D29 -2.50963 0.00297 0.00000 -0.01916 -0.01872 -2.52835 D30 1.95162 -0.00061 0.00000 -0.00162 -0.00189 1.94973 D31 0.97718 0.00030 0.00000 0.00813 0.00804 0.98522 D32 -1.12977 0.00142 0.00000 0.01796 0.01787 -1.11190 D33 3.10189 0.00046 0.00000 0.00962 0.00946 3.11135 D34 -1.06334 0.00107 0.00000 0.00016 0.00059 -1.06275 D35 3.11291 0.00219 0.00000 0.00999 0.01041 3.12332 D36 1.06138 0.00124 0.00000 0.00166 0.00201 1.06338 D37 -3.11339 -0.00020 0.00000 0.03196 0.03202 -3.08137 D38 1.06286 0.00091 0.00000 0.04179 0.04185 1.10470 D39 -0.98868 -0.00004 0.00000 0.03345 0.03344 -0.95524 D40 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D41 -2.88371 -0.00122 0.00000 -0.02340 -0.02325 -2.90695 D42 2.88369 0.00122 0.00000 0.02340 0.02324 2.90693 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.08749 0.00038 0.00000 0.00846 0.00825 1.09574 D45 -0.76070 -0.00074 0.00000 0.00381 0.00379 -0.75691 D46 2.99832 0.00111 0.00000 0.00473 0.00465 3.00297 D47 -1.79639 -0.00092 0.00000 -0.01349 -0.01366 -1.81004 D48 2.63861 -0.00205 0.00000 -0.01814 -0.01812 2.62049 D49 0.11445 -0.00020 0.00000 -0.01723 -0.01726 0.09718 D50 -1.08749 -0.00038 0.00000 -0.00847 -0.00826 -1.09575 D51 0.76074 0.00074 0.00000 -0.00381 -0.00379 0.75695 D52 -2.99833 -0.00111 0.00000 -0.00473 -0.00465 -3.00299 D53 1.79636 0.00092 0.00000 0.01349 0.01365 1.81002 D54 -2.63859 0.00205 0.00000 0.01814 0.01812 -2.62047 D55 -0.11448 0.00020 0.00000 0.01723 0.01726 -0.09722 D56 1.17658 -0.00058 0.00000 -0.01074 -0.01093 1.16565 D57 -2.98940 -0.00073 0.00000 -0.00987 -0.01000 -2.99940 D58 -0.98058 0.00003 0.00000 -0.00266 -0.00282 -0.98340 D59 -0.71945 -0.00106 0.00000 -0.00092 -0.00097 -0.72041 D60 1.39776 -0.00121 0.00000 -0.00004 -0.00004 1.39772 D61 -2.87660 -0.00045 0.00000 0.00717 0.00715 -2.86946 D62 3.02453 0.00089 0.00000 -0.00057 -0.00062 3.02391 D63 -1.14145 0.00074 0.00000 0.00030 0.00030 -1.14114 D64 0.86738 0.00150 0.00000 0.00751 0.00749 0.87486 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.11408 -0.00036 0.00000 -0.00548 -0.00540 2.10867 D67 -2.13426 -0.00053 0.00000 -0.01237 -0.01221 -2.14647 D68 -2.11408 0.00036 0.00000 0.00548 0.00540 -2.10867 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.03485 -0.00017 0.00000 -0.00689 -0.00681 2.02804 D71 2.13425 0.00053 0.00000 0.01237 0.01221 2.14647 D72 -2.03486 0.00017 0.00000 0.00689 0.00681 -2.02805 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -1.17655 0.00058 0.00000 0.01075 0.01094 -1.16561 D75 0.71943 0.00106 0.00000 0.00092 0.00097 0.72040 D76 -3.02450 -0.00089 0.00000 0.00057 0.00063 -3.02387 D77 2.98943 0.00073 0.00000 0.00988 0.01001 2.99944 D78 -1.39777 0.00121 0.00000 0.00005 0.00004 -1.39773 D79 1.14148 -0.00074 0.00000 -0.00030 -0.00030 1.14118 D80 0.98061 -0.00003 0.00000 0.00266 0.00282 0.98343 D81 2.87660 0.00045 0.00000 -0.00716 -0.00715 2.86945 D82 -0.86733 -0.00150 0.00000 -0.00751 -0.00749 -0.87482 Item Value Threshold Converged? Maximum Force 0.026303 0.000450 NO RMS Force 0.004135 0.000300 NO Maximum Displacement 0.202890 0.001800 NO RMS Displacement 0.054608 0.001200 NO Predicted change in Energy=-5.243597D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523513 -0.752800 -0.842183 2 8 0 1.762215 -1.222276 -0.220504 3 6 0 2.503200 -0.000046 0.294960 4 6 0 0.523527 0.752867 -0.842103 5 1 0 2.488600 -0.000099 1.404989 6 1 0 3.524136 -0.000038 -0.122817 7 8 0 1.762241 1.222251 -0.220394 8 1 0 0.245048 1.336810 -1.696850 9 1 0 0.244978 -1.336675 -1.696957 10 6 0 -0.654901 -0.687153 1.485648 11 6 0 -0.654872 0.687036 1.485699 12 6 0 -0.933992 1.336620 0.234645 13 6 0 -2.074948 0.771000 -0.601960 14 6 0 -2.074992 -0.770889 -0.602012 15 6 0 -0.934077 -1.336632 0.234554 16 1 0 -0.808775 2.421699 0.182577 17 1 0 -0.245511 1.239266 2.324169 18 1 0 -0.245560 -1.239465 2.324076 19 1 0 -0.808893 -2.421705 0.182390 20 1 0 -3.062637 -1.155685 -0.184194 21 1 0 -2.015175 -1.161348 -1.650179 22 1 0 -3.062571 1.155826 -0.184119 23 1 0 -2.015103 1.161526 -1.650100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.463310 0.000000 3 C 2.403933 1.519410 0.000000 4 C 1.505667 2.412866 2.403933 0.000000 5 H 3.078621 2.159532 1.110125 3.078619 0.000000 6 H 3.176141 2.146572 1.103108 3.176144 1.845678 7 O 2.412860 2.444526 1.519414 1.463303 2.159538 8 H 2.274746 3.321192 3.294502 1.071976 4.054906 9 H 1.071975 2.120144 3.294523 2.274764 4.054916 10 C 2.609936 3.006620 3.444337 2.980063 3.218718 11 C 2.980059 3.521209 3.444323 2.609909 3.218708 12 C 2.765783 3.744949 3.688442 1.903817 3.856250 13 C 3.021866 4.340793 4.728469 2.609612 5.044642 14 C 2.609644 3.882456 4.728488 3.021883 5.044655 15 C 1.903888 2.736813 3.688493 2.765828 3.856287 16 H 3.592015 4.477837 4.104468 2.368544 4.269904 17 H 3.819098 4.070076 3.634418 3.294433 3.139471 18 H 3.294467 3.241349 3.634440 3.819107 3.139487 19 H 2.368607 2.865581 4.104518 3.592052 4.269939 20 H 3.668206 4.825448 5.704703 4.115336 5.888727 21 H 2.695312 4.039352 5.054494 3.280582 5.564759 22 H 4.115325 5.379150 5.704679 3.668163 5.888712 23 H 3.280541 4.689818 5.054460 2.695274 5.564735 6 7 8 9 10 6 H 0.000000 7 O 2.146575 0.000000 8 H 3.875198 2.120123 0.000000 9 H 3.875228 3.321209 2.673485 0.000000 10 C 4.530302 3.521217 3.877451 3.370554 0.000000 11 C 4.530287 3.006600 3.370561 3.877426 1.374188 12 C 4.667905 2.736752 2.262921 3.502508 2.395528 13 C 5.672197 3.882427 2.627034 3.320146 2.915621 14 C 5.672220 4.340806 3.320189 2.627028 2.526261 15 C 4.667961 3.744994 3.502563 2.262941 1.437010 16 H 4.973147 2.865516 2.412421 4.332254 3.374408 17 H 4.661958 3.241320 4.052007 4.800574 2.140516 18 H 4.661982 4.070091 4.800598 4.052010 1.084238 19 H 4.973204 4.477876 4.332294 2.412442 2.175056 20 H 6.687665 5.379157 4.409245 3.641637 2.967337 21 H 5.862205 4.689851 3.369211 2.267425 3.450886 22 H 6.687637 4.825405 3.641628 4.409208 3.461440 23 H 5.862166 4.039316 2.267419 3.369150 3.885959 11 12 13 14 15 11 C 0.000000 12 C 1.437012 0.000000 13 C 2.526259 1.523684 0.000000 14 C 2.915617 2.538399 1.541889 0.000000 15 C 2.395527 2.673252 2.538396 1.523678 0.000000 16 H 2.175057 1.093521 2.223399 3.522997 3.760778 17 H 1.084236 2.202180 3.482577 3.993778 3.387605 18 H 2.140518 3.387606 3.993785 3.482582 2.202181 19 H 3.374405 3.760770 3.522991 2.223395 1.093516 20 H 3.461430 3.304261 2.205034 1.139334 2.176892 21 H 3.885959 3.310795 2.199161 1.120130 2.179843 22 H 2.967334 2.176901 1.139333 2.205034 3.304257 23 H 3.450885 2.179844 1.120129 2.199160 3.310790 16 17 18 19 20 16 H 0.000000 17 H 2.510345 0.000000 18 H 4.278710 2.478732 0.000000 19 H 4.843405 4.278707 2.510349 0.000000 20 H 4.244066 4.468096 3.772845 2.610853 0.000000 21 H 4.201503 4.968914 4.351131 2.530202 1.801755 22 H 2.610843 3.772837 4.468110 4.244069 2.311511 23 H 2.530211 4.351128 4.968915 4.201489 2.935247 21 22 23 21 H 0.000000 22 H 2.935245 0.000000 23 H 2.322875 1.801755 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 0.512935 -0.752816 -0.859927 2 8 0 1.761223 -1.222268 -0.257709 3 6 0 2.510178 -0.000021 0.246061 4 6 0 0.512939 0.752851 -0.859884 5 1 0 2.512961 -0.000048 1.356182 6 1 0 3.524448 -0.000016 -0.187651 7 8 0 1.761232 1.222258 -0.257657 8 1 0 0.221106 1.336772 -1.710179 9 1 0 0.221054 -1.336713 -1.710221 10 6 0 -0.628887 -0.687121 1.486068 11 6 0 -0.628867 0.687067 1.486086 12 6 0 -0.927547 1.336620 0.239541 13 6 0 -2.081458 0.770972 -0.579083 14 6 0 -2.081492 -0.770917 -0.579099 15 6 0 -0.927613 -1.336632 0.239514 16 1 0 -0.803168 2.421699 0.185493 17 1 0 -0.206431 1.239320 2.318031 18 1 0 -0.206464 -1.239411 2.317997 19 1 0 -0.803253 -2.421706 0.185422 20 1 0 -3.062470 -1.155710 -0.145859 21 1 0 -2.038091 -1.161401 -1.628064 22 1 0 -3.062420 1.155801 -0.145839 23 1 0 -2.038034 1.161474 -1.628041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9391306 1.0757290 0.9779554 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.6796817433 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999744 -0.000006 -0.022639 0.000001 Ang= -2.59 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. 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) = -500.522103097 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0109 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 -0.003900218 -0.004031778 0.051801188 2 8 -0.001695814 0.051189092 -0.002196794 3 6 -0.044727648 0.000002085 -0.026371768 4 6 -0.003902684 0.004023855 0.051797098 5 1 -0.000764539 0.000000905 -0.012215954 6 1 -0.007061061 0.000000184 0.002113719 7 8 -0.001691265 -0.051188608 -0.002197371 8 1 0.008490397 -0.000085440 -0.016752306 9 1 0.008492553 0.000086881 -0.016752998 10 6 -0.000161242 0.021551370 0.013153726 11 6 -0.000160769 -0.021552931 0.013153586 12 6 0.038171757 -0.010609583 -0.037286943 13 6 -0.026906956 0.018495865 0.000940831 14 6 -0.026909077 -0.018493767 0.000939208 15 6 0.038175315 0.010615546 -0.037283662 16 1 -0.004423068 -0.002322822 0.003148479 17 1 -0.002470226 0.001743725 0.001645872 18 1 -0.002470971 -0.001743230 0.001645011 19 1 -0.004421946 0.002319980 0.003148118 20 1 0.019970962 0.007773102 -0.009751985 21 1 -0.000801939 0.003058222 0.013537793 22 1 0.019970914 -0.007773529 -0.009752142 23 1 -0.000802475 -0.003059125 0.013537297 ------------------------------------------------------------------- Cartesian Forces: Max 0.051801188 RMS 0.019113954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047738203 RMS 0.009080015 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57498. Iteration 1 RMS(Cart)= 0.03144729 RMS(Int)= 0.00023781 Iteration 2 RMS(Cart)= 0.00023704 RMS(Int)= 0.00006590 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76525 -0.03732 -0.08328 0.00000 -0.08320 2.68205 R2 2.84530 -0.01766 -0.09209 0.00000 -0.09190 2.75340 R3 2.02574 0.01110 0.01826 0.00000 0.01826 2.04400 R4 3.59783 -0.02804 0.14122 0.00000 0.14121 3.73904 R5 2.87127 -0.04774 -0.12609 0.00000 -0.12628 2.74499 R6 2.09783 -0.01220 -0.01850 0.00000 -0.01850 2.07933 R7 2.08457 -0.00734 -0.00603 0.00000 -0.00603 2.07854 R8 2.87128 -0.04774 -0.12610 0.00000 -0.12629 2.74499 R9 2.76524 -0.03732 -0.08326 0.00000 -0.08319 2.68206 R10 2.02574 0.01111 0.01826 0.00000 0.01826 2.04400 R11 3.59769 -0.02804 0.14122 0.00000 0.14120 3.73890 R12 2.59684 -0.01976 0.00027 0.00000 0.00033 2.59716 R13 2.71556 0.01239 -0.01529 0.00000 -0.01527 2.70029 R14 2.04891 0.00123 0.00299 0.00000 0.00299 2.05190 R15 2.71556 0.01240 -0.01529 0.00000 -0.01526 2.70030 R16 2.04891 0.00123 0.00299 0.00000 0.00299 2.05190 R17 2.87935 0.00066 0.00149 0.00000 0.00148 2.88082 R18 2.06646 -0.00296 -0.00645 0.00000 -0.00645 2.06001 R19 2.91375 0.00081 0.02338 0.00000 0.02336 2.93711 R20 2.15303 -0.02351 -0.05649 0.00000 -0.05649 2.09654 R21 2.11674 -0.01378 -0.03111 0.00000 -0.03111 2.08563 R22 2.87933 0.00066 0.00149 0.00000 0.00148 2.88082 R23 2.15303 -0.02351 -0.05649 0.00000 -0.05649 2.09654 R24 2.11674 -0.01378 -0.03111 0.00000 -0.03111 2.08563 R25 2.06645 -0.00296 -0.00644 0.00000 -0.00644 2.06000 A1 1.89737 -0.00389 -0.00834 0.00000 -0.00819 1.88918 A2 1.96488 0.00015 0.01492 0.00000 0.01489 1.97977 A3 1.88538 0.00177 0.01097 0.00000 0.01088 1.89626 A4 2.14685 -0.00341 -0.01132 0.00000 -0.01136 2.13548 A5 1.88245 0.00284 -0.00051 0.00000 -0.00053 1.88192 A6 1.65591 0.00495 -0.00242 0.00000 -0.00233 1.65357 A7 1.87431 -0.00068 0.00328 0.00000 0.00320 1.87751 A8 1.91004 -0.00104 0.01347 0.00000 0.01370 1.92373 A9 1.89956 -0.00355 0.01210 0.00000 0.01232 1.91188 A10 1.86944 0.00870 0.01011 0.00000 0.00997 1.87940 A11 1.97237 0.00095 -0.05942 0.00000 -0.05946 1.91291 A12 1.91004 -0.00104 0.01347 0.00000 0.01370 1.92374 A13 1.89956 -0.00355 0.01210 0.00000 0.01232 1.91188 A14 1.89737 -0.00389 -0.00835 0.00000 -0.00820 1.88917 A15 2.14682 -0.00341 -0.01132 0.00000 -0.01136 2.13545 A16 1.88246 0.00285 -0.00049 0.00000 -0.00051 1.88195 A17 1.96486 0.00015 0.01493 0.00000 0.01490 1.97976 A18 1.88539 0.00177 0.01097 0.00000 0.01089 1.89627 A19 1.65595 0.00495 -0.00243 0.00000 -0.00234 1.65361 A20 1.87431 -0.00068 0.00328 0.00000 0.00320 1.87751 A21 2.03980 -0.00141 0.00092 0.00000 0.00093 2.04074 A22 2.10524 0.00102 0.00075 0.00000 0.00078 2.10603 A23 2.11339 0.00016 -0.00453 0.00000 -0.00452 2.10887 A24 2.03980 -0.00141 0.00092 0.00000 0.00093 2.04073 A25 2.10524 0.00102 0.00076 0.00000 0.00079 2.10603 A26 2.11339 0.00016 -0.00453 0.00000 -0.00451 2.10887 A27 1.77734 0.00047 0.00715 0.00000 0.00714 1.78448 A28 1.72027 0.00201 -0.00759 0.00000 -0.00751 1.71276 A29 1.76161 0.00290 -0.00110 0.00000 -0.00114 1.76048 A30 2.04391 0.00082 0.00572 0.00000 0.00568 2.04959 A31 2.05755 -0.00161 -0.00275 0.00000 -0.00271 2.05484 A32 2.01302 -0.00241 -0.00221 0.00000 -0.00221 2.01082 A33 1.95116 -0.00312 -0.00627 0.00000 -0.00624 1.94492 A34 1.89901 0.00164 0.00593 0.00000 0.00592 1.90493 A35 1.92234 -0.00018 -0.00853 0.00000 -0.00856 1.91378 A36 1.91532 0.00232 -0.00038 0.00000 -0.00041 1.91492 A37 1.92689 0.00058 0.01176 0.00000 0.01179 1.93868 A38 1.84598 -0.00107 -0.00229 0.00000 -0.00228 1.84370 A39 1.95116 -0.00312 -0.00627 0.00000 -0.00624 1.94492 A40 1.91532 0.00232 -0.00038 0.00000 -0.00041 1.91491 A41 1.92689 0.00058 0.01176 0.00000 0.01179 1.93868 A42 1.89901 0.00164 0.00593 0.00000 0.00592 1.90493 A43 1.92235 -0.00018 -0.00853 0.00000 -0.00856 1.91379 A44 1.84598 -0.00107 -0.00229 0.00000 -0.00228 1.84370 A45 1.77731 0.00047 0.00716 0.00000 0.00714 1.78445 A46 1.72025 0.00201 -0.00759 0.00000 -0.00751 1.71274 A47 1.76162 0.00289 -0.00110 0.00000 -0.00114 1.76048 A48 2.04392 0.00082 0.00572 0.00000 0.00568 2.04959 A49 2.05756 -0.00161 -0.00275 0.00000 -0.00271 2.05485 A50 2.01303 -0.00241 -0.00221 0.00000 -0.00221 2.01083 D1 0.08857 0.00129 -0.00029 0.00000 -0.00029 0.08828 D2 2.52840 -0.00769 -0.01076 0.00000 -0.01066 2.51774 D3 -1.94973 -0.00096 -0.00108 0.00000 -0.00114 -1.95087 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D5 2.35091 -0.00843 0.00147 0.00000 0.00149 2.35241 D6 -2.04018 -0.00156 -0.00823 0.00000 -0.00821 -2.04839 D7 -2.35096 0.00844 -0.00147 0.00000 -0.00148 -2.35245 D8 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D9 1.89203 0.00687 -0.00970 0.00000 -0.00970 1.88234 D10 2.04019 0.00156 0.00823 0.00000 0.00821 2.04840 D11 -1.89209 -0.00687 0.00971 0.00000 0.00970 -1.88239 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.06274 -0.00217 0.00035 0.00000 0.00045 1.06319 D14 -3.12333 -0.00050 0.00599 0.00000 0.00609 -3.11724 D15 -1.06339 -0.00165 0.00116 0.00000 0.00124 -1.06214 D16 -0.98521 -0.00005 0.00463 0.00000 0.00461 -0.98060 D17 1.11190 0.00163 0.01027 0.00000 0.01025 1.12215 D18 -3.11134 0.00047 0.00544 0.00000 0.00540 -3.10594 D19 3.08137 0.00042 0.01841 0.00000 0.01843 3.09979 D20 -1.10471 0.00209 0.02406 0.00000 0.02407 -1.08063 D21 0.95524 0.00094 0.01923 0.00000 0.01922 0.97446 D22 1.92750 0.00005 0.02933 0.00000 0.02918 1.95668 D23 -2.19252 -0.00178 -0.02801 0.00000 -0.02786 -2.22039 D24 -0.14152 -0.00309 -0.00093 0.00000 -0.00089 -0.14241 D25 0.14153 0.00309 0.00093 0.00000 0.00090 0.14242 D26 -1.92749 -0.00005 -0.02933 0.00000 -0.02918 -1.95666 D27 2.19253 0.00178 0.02801 0.00000 0.02786 2.22039 D28 -0.08859 -0.00129 0.00028 0.00000 0.00029 -0.08831 D29 -2.52835 0.00769 0.01076 0.00000 0.01066 -2.51769 D30 1.94973 0.00096 0.00109 0.00000 0.00115 1.95088 D31 0.98522 0.00005 -0.00462 0.00000 -0.00460 0.98061 D32 -1.11190 -0.00163 -0.01027 0.00000 -0.01025 -1.12215 D33 3.11135 -0.00047 -0.00544 0.00000 -0.00540 3.10595 D34 -1.06275 0.00217 -0.00034 0.00000 -0.00044 -1.06319 D35 3.12332 0.00050 -0.00599 0.00000 -0.00609 3.11723 D36 1.06338 0.00165 -0.00115 0.00000 -0.00124 1.06214 D37 -3.08137 -0.00042 -0.01841 0.00000 -0.01843 -3.09979 D38 1.10470 -0.00209 -0.02406 0.00000 -0.02408 1.08063 D39 -0.95524 -0.00094 -0.01923 0.00000 -0.01923 -0.97446 D40 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D41 -2.90695 0.00105 0.01337 0.00000 0.01333 -2.89363 D42 2.90693 -0.00105 -0.01336 0.00000 -0.01332 2.89360 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.09574 -0.00311 -0.00475 0.00000 -0.00469 1.09105 D45 -0.75691 -0.00606 -0.00218 0.00000 -0.00217 -0.75909 D46 3.00297 0.00001 -0.00267 0.00000 -0.00265 3.00032 D47 -1.81004 -0.00218 0.00785 0.00000 0.00789 -1.80215 D48 2.62049 -0.00513 0.01042 0.00000 0.01041 2.63090 D49 0.09718 0.00094 0.00993 0.00000 0.00994 0.10712 D50 -1.09575 0.00311 0.00475 0.00000 0.00470 -1.09105 D51 0.75695 0.00606 0.00218 0.00000 0.00218 0.75912 D52 -3.00299 -0.00001 0.00267 0.00000 0.00265 -3.00033 D53 1.81002 0.00218 -0.00785 0.00000 -0.00789 1.80213 D54 -2.62047 0.00513 -0.01042 0.00000 -0.01041 -2.63089 D55 -0.09722 -0.00094 -0.00993 0.00000 -0.00993 -0.10716 D56 1.16565 -0.00317 0.00628 0.00000 0.00633 1.17198 D57 -2.99940 -0.00115 0.00575 0.00000 0.00578 -2.99362 D58 -0.98340 -0.00160 0.00162 0.00000 0.00166 -0.98174 D59 -0.72041 -0.00516 0.00056 0.00000 0.00057 -0.71984 D60 1.39772 -0.00314 0.00002 0.00000 0.00002 1.39774 D61 -2.86946 -0.00359 -0.00411 0.00000 -0.00410 -2.87356 D62 3.02391 0.00051 0.00036 0.00000 0.00037 3.02428 D63 -1.14114 0.00253 -0.00017 0.00000 -0.00018 -1.14132 D64 0.87486 0.00208 -0.00431 0.00000 -0.00430 0.87056 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.10867 0.00160 0.00311 0.00000 0.00309 2.11176 D67 -2.14647 0.00201 0.00702 0.00000 0.00698 -2.13949 D68 -2.10867 -0.00160 -0.00311 0.00000 -0.00309 -2.11176 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.02804 0.00041 0.00391 0.00000 0.00389 2.03193 D71 2.14647 -0.00201 -0.00702 0.00000 -0.00698 2.13948 D72 -2.02805 -0.00041 -0.00392 0.00000 -0.00390 -2.03194 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -1.16561 0.00317 -0.00629 0.00000 -0.00634 -1.17195 D75 0.72040 0.00516 -0.00056 0.00000 -0.00057 0.71983 D76 -3.02387 -0.00051 -0.00036 0.00000 -0.00037 -3.02424 D77 2.99944 0.00115 -0.00575 0.00000 -0.00579 2.99365 D78 -1.39773 0.00314 -0.00002 0.00000 -0.00002 -1.39775 D79 1.14118 -0.00253 0.00017 0.00000 0.00017 1.14136 D80 0.98343 0.00160 -0.00162 0.00000 -0.00166 0.98177 D81 2.86945 0.00359 0.00411 0.00000 0.00410 2.87355 D82 -0.87482 -0.00208 0.00431 0.00000 0.00430 -0.87052 Item Value Threshold Converged? Maximum Force 0.047738 0.000450 NO RMS Force 0.009080 0.000300 NO Maximum Displacement 0.116279 0.001800 NO RMS Displacement 0.031420 0.001200 NO Predicted change in Energy=-4.105666D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570022 -0.728486 -0.847279 2 8 0 1.775926 -1.172804 -0.245007 3 6 0 2.480310 -0.000045 0.243338 4 6 0 0.570029 0.728551 -0.847197 5 1 0 2.502031 -0.000104 1.343457 6 1 0 3.508998 -0.000039 -0.146045 7 8 0 1.775954 1.172777 -0.244891 8 1 0 0.283990 1.307412 -1.714977 9 1 0 0.283937 -1.307277 -1.715088 10 6 0 -0.693770 -0.687236 1.510017 11 6 0 -0.693743 0.687124 1.510071 12 6 0 -0.951922 1.334241 0.262497 13 6 0 -2.080869 0.777181 -0.597248 14 6 0 -2.080912 -0.777069 -0.597301 15 6 0 -0.952002 -1.334252 0.262406 16 1 0 -0.822870 2.415671 0.215687 17 1 0 -0.285758 1.240896 2.350241 18 1 0 -0.285807 -1.241088 2.350145 19 1 0 -0.822982 -2.415680 0.215503 20 1 0 -3.051212 -1.151343 -0.210909 21 1 0 -1.996413 -1.173962 -1.623664 22 1 0 -3.051148 1.151484 -0.210834 23 1 0 -1.996340 1.174137 -1.623585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.419280 0.000000 3 C 2.317169 1.452584 0.000000 4 C 1.457038 2.330660 2.317174 0.000000 5 H 3.010402 2.103728 1.100333 3.010404 0.000000 6 H 3.108044 2.094924 1.099917 3.108053 1.797943 7 O 2.330653 2.345581 1.452584 1.419283 2.103732 8 H 2.231501 3.246253 3.219979 1.081638 3.997914 9 H 1.081636 2.098870 3.219991 2.231519 3.997916 10 C 2.675017 3.068434 3.485900 3.026235 3.273078 11 C 3.026244 3.555123 3.485890 2.674985 3.273074 12 C 2.793342 3.739518 3.682514 1.978539 3.857297 13 C 3.058884 4.336056 4.702661 2.663099 5.037209 14 C 2.663137 3.893060 4.702679 3.058893 5.037219 15 C 1.978613 2.779412 3.682559 2.793377 3.857326 16 H 3.599413 4.454564 4.092366 2.432338 4.261784 17 H 3.851617 4.100220 3.691898 3.349400 3.213326 18 H 3.349436 3.315150 3.691913 3.851614 3.213331 19 H 2.432404 2.917385 4.092409 3.599445 4.261807 20 H 3.700960 4.827306 5.668295 4.129437 5.880468 21 H 2.718053 4.016371 4.990474 3.287716 5.515228 22 H 4.129434 5.357624 5.668274 3.700912 5.880457 23 H 3.287681 4.651732 4.990442 2.718010 5.515208 6 7 8 9 10 6 H 0.000000 7 O 2.094925 0.000000 8 H 3.817283 2.098865 0.000000 9 H 3.817300 3.246269 2.614689 0.000000 10 C 4.569249 3.555122 3.916021 3.426611 0.000000 11 C 4.569239 3.068412 3.426609 3.916011 1.374360 12 C 4.674079 2.779356 2.332081 3.523607 2.389418 13 C 5.661648 3.893036 2.668898 3.344673 2.917041 14 C 5.661669 4.336070 3.344700 2.668909 2.524484 15 C 4.674128 3.739557 3.523650 2.332114 1.428932 16 H 4.973086 2.917329 2.486130 4.337425 3.364519 17 H 4.708666 3.315118 4.105488 4.831628 2.142462 18 H 4.708684 4.100221 4.831639 4.105498 1.085819 19 H 4.973137 4.454599 4.337459 2.486163 2.163327 20 H 6.660785 5.357632 4.408091 3.661978 2.955421 21 H 5.819879 4.651768 3.371319 2.286072 3.428373 22 H 6.660759 4.827269 3.661953 4.408069 3.449558 23 H 5.819842 4.016342 2.286049 3.371268 3.870511 11 12 13 14 15 11 C 0.000000 12 C 1.428936 0.000000 13 C 2.524484 1.524466 0.000000 14 C 2.917039 2.543914 1.554250 0.000000 15 C 2.389420 2.668493 2.543913 1.524462 0.000000 16 H 2.163325 1.090109 2.219927 3.526643 3.752437 17 H 1.085818 2.193437 3.482118 3.997845 3.381467 18 H 2.142461 3.381465 3.997848 3.482120 2.193434 19 H 3.364521 3.752431 3.526642 2.219928 1.090107 20 H 3.449550 3.287743 2.193178 1.109442 2.159667 21 H 3.870515 3.307513 2.206269 1.103669 2.161885 22 H 2.955419 2.159674 1.109442 2.193179 3.287743 23 H 3.428372 2.161885 1.103669 2.206267 3.307509 16 17 18 19 20 16 H 0.000000 17 H 2.494976 0.000000 18 H 4.268048 2.481984 0.000000 19 H 4.831351 4.268052 2.494980 0.000000 20 H 4.227420 4.464306 3.770215 2.597187 0.000000 21 H 4.200700 4.954775 4.326874 2.510247 1.763233 22 H 2.597173 3.770210 4.464318 4.227428 2.302827 23 H 2.510251 4.326874 4.954772 4.200690 2.918264 21 22 23 21 H 0.000000 22 H 2.918262 0.000000 23 H 2.348099 1.763234 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 0.585066 -0.728507 -0.848264 2 8 0 1.782962 -1.172796 -0.230198 3 6 0 2.480864 -0.000016 0.267318 4 6 0 0.585060 0.728530 -0.848228 5 1 0 2.488138 -0.000041 1.367626 6 1 0 3.514575 -0.000013 -0.108526 7 8 0 1.782969 1.172785 -0.230154 8 1 0 0.310434 1.307362 -1.719706 9 1 0 0.310404 -1.307327 -1.719737 10 6 0 -0.709568 -0.687195 1.492234 11 6 0 -0.709553 0.687166 1.492245 12 6 0 -0.951335 1.334241 0.241369 13 6 0 -2.068892 0.777145 -0.633107 14 6 0 -2.068921 -0.777105 -0.633113 15 6 0 -0.951392 -1.334252 0.241360 16 1 0 -0.821689 2.415671 0.196224 17 1 0 -0.312639 1.240966 2.337682 18 1 0 -0.312666 -1.241017 2.337663 19 1 0 -0.821758 -2.415680 0.196188 20 1 0 -3.044207 -1.151376 -0.259482 21 1 0 -1.970950 -1.174029 -1.658266 22 1 0 -3.044164 1.151452 -0.259478 23 1 0 -1.970898 1.174070 -1.658258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9611614 1.0618371 0.9787359 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3606310441 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= 225 RedAO= T EigKep= 1.03D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000003 -0.009617 0.000001 Ang= -1.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.000003 0.013025 -0.000001 Ang= 1.49 deg. 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) = -500.530619412 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0100 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 -0.018283608 -0.018868059 0.032352132 2 8 0.000061479 0.022065503 -0.001910239 3 6 -0.015337502 0.000000902 -0.010133946 4 6 -0.018283277 0.018863496 0.032350480 5 1 -0.002755770 0.000000421 -0.002934804 6 1 -0.002695971 0.000000228 -0.001578733 7 8 0.000062930 -0.022064858 -0.001910229 8 1 0.006458758 -0.001426447 -0.008082388 9 1 0.006459515 0.001427533 -0.008083127 10 6 0.002193439 0.014249100 0.010152294 11 6 0.002193695 -0.014250538 0.010151285 12 6 0.029725441 -0.008032477 -0.031226744 13 6 -0.010560864 0.005688468 0.002004137 14 6 -0.010561838 -0.005688083 0.002003834 15 6 0.029726562 0.008035727 -0.031224991 16 1 -0.002977046 -0.000251923 0.001863798 17 1 -0.002466733 0.001064236 0.001065885 18 1 -0.002467033 -0.001064158 0.001065639 19 1 -0.002976609 0.000251206 0.001863682 20 1 0.006598040 0.002843920 -0.002663037 21 1 -0.000355641 0.001467557 0.003769147 22 1 0.006598168 -0.002844014 -0.002662991 23 1 -0.000356132 -0.001467740 0.003768918 ------------------------------------------------------------------- Cartesian Forces: Max 0.032352132 RMS 0.012034258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027760735 RMS 0.004824038 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00012 0.00576 0.01118 0.01180 0.02112 Eigenvalues --- 0.02154 0.02324 0.02516 0.03266 0.03869 Eigenvalues --- 0.03903 0.03908 0.04616 0.04743 0.04989 Eigenvalues --- 0.05134 0.05731 0.06458 0.06498 0.06883 Eigenvalues --- 0.06982 0.07082 0.08087 0.08139 0.08270 Eigenvalues --- 0.08287 0.08472 0.09637 0.09816 0.10234 Eigenvalues --- 0.10928 0.11683 0.11995 0.12810 0.13015 Eigenvalues --- 0.15065 0.15594 0.16846 0.19835 0.20303 Eigenvalues --- 0.25428 0.28670 0.30934 0.31170 0.32464 Eigenvalues --- 0.32737 0.33060 0.33197 0.33961 0.34673 Eigenvalues --- 0.34903 0.35001 0.35277 0.35278 0.36645 Eigenvalues --- 0.36701 0.36824 0.37560 0.41472 0.41642 Eigenvalues --- 0.41910 0.44637 0.48941 RFO step: Lambda=-3.74621009D-02 EMin= 1.22471892D-04 Quartic linear search produced a step of -0.00165. Iteration 1 RMS(Cart)= 0.04109421 RMS(Int)= 0.02937632 Iteration 2 RMS(Cart)= 0.03783420 RMS(Int)= 0.00645168 Iteration 3 RMS(Cart)= 0.01005808 RMS(Int)= 0.00199060 Iteration 4 RMS(Cart)= 0.00001501 RMS(Int)= 0.00199056 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00199056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68205 -0.01536 -0.00010 0.01303 0.01346 2.69551 R2 2.75340 0.00147 -0.00011 0.15014 0.15105 2.90445 R3 2.04400 0.00401 0.00002 0.01386 0.01388 2.05788 R4 3.73904 -0.02776 0.00017 -0.46058 -0.46068 3.27836 R5 2.74499 -0.01845 -0.00015 -0.00056 -0.00223 2.74275 R6 2.07933 -0.00299 -0.00002 0.01380 0.01377 2.09310 R7 2.07854 -0.00196 -0.00001 0.00934 0.00934 2.08788 R8 2.74499 -0.01845 -0.00015 -0.00055 -0.00223 2.74275 R9 2.68206 -0.01536 -0.00010 0.01302 0.01345 2.69551 R10 2.04400 0.00401 0.00002 0.01386 0.01388 2.05788 R11 3.73890 -0.02776 0.00017 -0.46057 -0.46067 3.27823 R12 2.59716 -0.01155 0.00000 -0.06664 -0.06565 2.53152 R13 2.70029 0.01049 -0.00002 0.08984 0.09026 2.79055 R14 2.05190 0.00044 0.00000 0.00016 0.00016 2.05206 R15 2.70030 0.01049 -0.00002 0.08985 0.09026 2.79056 R16 2.05190 0.00044 0.00000 0.00016 0.00016 2.05206 R17 2.88082 0.00054 0.00000 0.01684 0.01679 2.89762 R18 2.06001 -0.00068 -0.00001 0.00351 0.00351 2.06351 R19 2.93711 -0.00109 0.00003 -0.00392 -0.00403 2.93308 R20 2.09654 -0.00766 -0.00007 0.00256 0.00249 2.09903 R21 2.08563 -0.00406 -0.00004 0.00243 0.00240 2.08803 R22 2.88082 0.00054 0.00000 0.01684 0.01679 2.89761 R23 2.09654 -0.00766 -0.00007 0.00256 0.00249 2.09903 R24 2.08563 -0.00406 -0.00004 0.00243 0.00239 2.08803 R25 2.06000 -0.00068 -0.00001 0.00351 0.00350 2.06351 A1 1.88918 -0.00280 -0.00001 -0.02716 -0.02813 1.86105 A2 1.97977 0.00017 0.00002 0.00755 -0.00596 1.97381 A3 1.89626 0.00174 0.00001 0.06901 0.06780 1.96406 A4 2.13548 -0.00215 -0.00001 -0.11928 -0.12204 2.01344 A5 1.88192 0.00136 0.00000 0.00814 0.00809 1.89001 A6 1.65357 0.00330 0.00000 0.10630 0.10801 1.76159 A7 1.87751 0.00038 0.00000 0.01837 0.01984 1.89735 A8 1.92373 -0.00109 0.00002 0.01891 0.01882 1.94255 A9 1.91188 -0.00252 0.00001 0.00527 0.00550 1.91737 A10 1.87940 0.00457 0.00001 0.01285 0.01142 1.89083 A11 1.91291 0.00261 -0.00007 -0.05973 -0.05976 1.85315 A12 1.92374 -0.00109 0.00002 0.01891 0.01882 1.94256 A13 1.91188 -0.00252 0.00001 0.00527 0.00550 1.91738 A14 1.88917 -0.00280 -0.00001 -0.02716 -0.02813 1.86104 A15 2.13545 -0.00215 -0.00001 -0.11928 -0.12203 2.01342 A16 1.88195 0.00136 0.00000 0.00814 0.00809 1.89005 A17 1.97976 0.00017 0.00002 0.00756 -0.00595 1.97381 A18 1.89627 0.00174 0.00001 0.06901 0.06780 1.96407 A19 1.65361 0.00330 0.00000 0.10627 0.10797 1.76158 A20 1.87751 0.00038 0.00000 0.01837 0.01984 1.89736 A21 2.04074 -0.00079 0.00000 -0.01841 -0.01933 2.02141 A22 2.10603 0.00071 0.00000 0.01410 0.01451 2.12053 A23 2.10887 0.00011 -0.00001 0.00017 0.00054 2.10941 A24 2.04073 -0.00079 0.00000 -0.01841 -0.01933 2.02140 A25 2.10603 0.00071 0.00000 0.01410 0.01450 2.12053 A26 2.10887 0.00011 -0.00001 0.00017 0.00054 2.10941 A27 1.78448 0.00010 0.00001 0.04195 0.04266 1.82714 A28 1.71276 0.00153 -0.00001 0.04338 0.04461 1.75737 A29 1.76048 0.00174 0.00000 0.03764 0.03793 1.79841 A30 2.04959 -0.00034 0.00001 -0.03389 -0.03731 2.01228 A31 2.05484 -0.00084 0.00000 -0.02406 -0.02649 2.02835 A32 2.01082 -0.00082 0.00000 -0.01565 -0.01867 1.99214 A33 1.94492 -0.00096 -0.00001 -0.01534 -0.01641 1.92851 A34 1.90493 0.00041 0.00001 0.01537 0.01575 1.92069 A35 1.91378 0.00035 -0.00001 -0.01180 -0.01165 1.90213 A36 1.91492 0.00098 0.00000 0.00826 0.00845 1.92336 A37 1.93868 -0.00058 0.00001 -0.00103 -0.00082 1.93785 A38 1.84370 -0.00014 0.00000 0.00613 0.00602 1.84972 A39 1.94492 -0.00096 -0.00001 -0.01534 -0.01641 1.92851 A40 1.91491 0.00098 0.00000 0.00826 0.00845 1.92336 A41 1.93868 -0.00058 0.00001 -0.00103 -0.00082 1.93786 A42 1.90493 0.00041 0.00001 0.01537 0.01575 1.92068 A43 1.91379 0.00035 -0.00001 -0.01180 -0.01165 1.90214 A44 1.84370 -0.00014 0.00000 0.00613 0.00602 1.84972 A45 1.78445 0.00010 0.00001 0.04196 0.04267 1.82712 A46 1.71274 0.00153 -0.00001 0.04338 0.04461 1.75734 A47 1.76048 0.00174 0.00000 0.03764 0.03793 1.79841 A48 2.04959 -0.00034 0.00001 -0.03388 -0.03730 2.01229 A49 2.05485 -0.00084 0.00000 -0.02406 -0.02649 2.02836 A50 2.01083 -0.00082 0.00000 -0.01565 -0.01867 1.99216 D1 0.08828 0.00080 0.00000 0.01680 0.01663 0.10492 D2 2.51774 -0.00514 -0.00001 -0.18095 -0.18178 2.33596 D3 -1.95087 -0.00024 0.00000 -0.01532 -0.01397 -1.96484 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 2.35241 -0.00548 0.00000 -0.15132 -0.14492 2.20749 D6 -2.04839 -0.00130 -0.00001 -0.07135 -0.06920 -2.11759 D7 -2.35245 0.00548 0.00000 0.15136 0.14495 -2.20750 D8 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D9 1.88234 0.00418 -0.00001 0.08002 0.07576 1.95809 D10 2.04840 0.00130 0.00001 0.07133 0.06918 2.11758 D11 -1.88239 -0.00418 0.00001 -0.07998 -0.07573 -1.95812 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 1.06319 -0.00184 0.00000 0.01414 0.01408 1.07727 D14 -3.11724 -0.00166 0.00001 0.00495 0.00455 -3.11269 D15 -1.06214 -0.00162 0.00000 0.01105 0.01063 -1.05151 D16 -0.98060 -0.00021 0.00001 0.00499 0.00519 -0.97542 D17 1.12215 -0.00003 0.00001 -0.00419 -0.00435 1.11781 D18 -3.10594 0.00002 0.00001 0.00190 0.00173 -3.10420 D19 3.09979 0.00019 0.00002 0.08505 0.08646 -3.09693 D20 -1.08063 0.00037 0.00003 0.07587 0.07693 -1.00370 D21 0.97446 0.00041 0.00002 0.08196 0.08301 1.05747 D22 1.95668 -0.00103 0.00004 0.01214 0.01225 1.96893 D23 -2.22039 -0.00009 -0.00003 -0.04653 -0.04647 -2.26686 D24 -0.14241 -0.00187 0.00000 -0.02975 -0.02985 -0.17226 D25 0.14242 0.00187 0.00000 0.02975 0.02985 0.17227 D26 -1.95666 0.00103 -0.00004 -0.01215 -0.01226 -1.96892 D27 2.22039 0.00009 0.00003 0.04653 0.04647 2.26686 D28 -0.08831 -0.00080 0.00000 -0.01679 -0.01662 -0.10493 D29 -2.51769 0.00514 0.00001 0.18092 0.18176 -2.33594 D30 1.95088 0.00024 0.00000 0.01534 0.01399 1.96486 D31 0.98061 0.00021 -0.00001 -0.00498 -0.00517 0.97544 D32 -1.12215 0.00003 -0.00001 0.00421 0.00436 -1.11779 D33 3.10595 -0.00002 -0.00001 -0.00189 -0.00172 3.10423 D34 -1.06319 0.00184 0.00000 -0.01413 -0.01408 -1.07726 D35 3.11723 0.00166 -0.00001 -0.00495 -0.00454 3.11269 D36 1.06214 0.00162 0.00000 -0.01104 -0.01063 1.05152 D37 -3.09979 -0.00019 -0.00002 -0.08504 -0.08645 3.09694 D38 1.08063 -0.00037 -0.00003 -0.07585 -0.07692 1.00371 D39 -0.97446 -0.00041 -0.00002 -0.08195 -0.08300 -1.05746 D40 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D41 -2.89363 -0.00016 0.00002 0.01840 0.01836 -2.87526 D42 2.89360 0.00016 -0.00002 -0.01839 -0.01836 2.87525 D43 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D44 1.09105 -0.00134 -0.00001 -0.02942 -0.02915 1.06189 D45 -0.75909 -0.00309 0.00000 -0.09350 -0.09240 -0.85149 D46 3.00032 0.00047 0.00000 0.03248 0.03200 3.03232 D47 -1.80215 -0.00159 0.00001 -0.01308 -0.01305 -1.81520 D48 2.63090 -0.00334 0.00001 -0.07717 -0.07630 2.55460 D49 0.10712 0.00022 0.00001 0.04882 0.04810 0.15522 D50 -1.09105 0.00134 0.00001 0.02942 0.02915 -1.06190 D51 0.75912 0.00309 0.00000 0.09350 0.09240 0.85152 D52 -3.00033 -0.00047 0.00000 -0.03248 -0.03200 -3.03233 D53 1.80213 0.00159 -0.00001 0.01308 0.01305 1.81517 D54 -2.63089 0.00334 -0.00001 0.07716 0.07630 -2.55459 D55 -0.10716 -0.00022 -0.00001 -0.04882 -0.04810 -0.15526 D56 1.17198 -0.00196 0.00001 -0.02531 -0.02529 1.14669 D57 -2.99362 -0.00108 0.00001 -0.01455 -0.01488 -3.00850 D58 -0.98174 -0.00081 0.00000 -0.00514 -0.00540 -0.98714 D59 -0.71984 -0.00287 0.00000 -0.08932 -0.08822 -0.80806 D60 1.39774 -0.00199 0.00000 -0.07856 -0.07781 1.31994 D61 -2.87356 -0.00173 -0.00001 -0.06915 -0.06833 -2.94189 D62 3.02428 0.00061 0.00000 0.03624 0.03614 3.06041 D63 -1.14132 0.00149 0.00000 0.04701 0.04655 -1.09477 D64 0.87056 0.00176 -0.00001 0.05642 0.05603 0.92659 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D66 2.11176 0.00055 0.00000 0.01486 0.01466 2.12642 D67 -2.13949 0.00064 0.00001 0.02679 0.02675 -2.11273 D68 -2.11176 -0.00055 0.00000 -0.01486 -0.01466 -2.12642 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.03193 0.00009 0.00000 0.01193 0.01209 2.04403 D71 2.13948 -0.00064 -0.00001 -0.02678 -0.02675 2.11273 D72 -2.03194 -0.00009 0.00000 -0.01192 -0.01209 -2.04404 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -1.17195 0.00196 -0.00001 0.02530 0.02528 -1.14667 D75 0.71983 0.00288 0.00000 0.08932 0.08822 0.80805 D76 -3.02424 -0.00061 0.00000 -0.03625 -0.03615 -3.06039 D77 2.99365 0.00108 -0.00001 0.01454 0.01487 3.00852 D78 -1.39775 0.00199 0.00000 0.07856 0.07781 -1.31995 D79 1.14136 -0.00149 0.00000 -0.04702 -0.04656 1.09480 D80 0.98177 0.00081 0.00000 0.00513 0.00539 0.98716 D81 2.87355 0.00173 0.00001 0.06915 0.06833 2.94188 D82 -0.87052 -0.00176 0.00001 -0.05642 -0.05603 -0.92655 Item Value Threshold Converged? Maximum Force 0.027761 0.000450 NO RMS Force 0.004824 0.000300 NO Maximum Displacement 0.197457 0.001800 NO RMS Displacement 0.050014 0.001200 NO Predicted change in Energy=-3.410180D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465533 -0.768458 -0.755242 2 8 0 1.723686 -1.176727 -0.221393 3 6 0 2.438312 -0.000050 0.238295 4 6 0 0.465545 0.768513 -0.755152 5 1 0 2.546510 -0.000116 1.340620 6 1 0 3.464273 -0.000039 -0.171723 7 8 0 1.723710 1.176690 -0.221266 8 1 0 0.236047 1.234997 -1.712025 9 1 0 0.236017 -1.234848 -1.712155 10 6 0 -0.675649 -0.669863 1.520106 11 6 0 -0.675624 0.669759 1.520156 12 6 0 -0.872405 1.312929 0.205527 13 6 0 -2.050041 0.776115 -0.616771 14 6 0 -2.050080 -0.776003 -0.616824 15 6 0 -0.872480 -1.312934 0.205441 16 1 0 -0.768239 2.399607 0.179729 17 1 0 -0.302347 1.237065 2.367515 18 1 0 -0.302398 -1.237247 2.367425 19 1 0 -0.768343 -2.399610 0.179556 20 1 0 -3.007943 -1.159547 -0.205507 21 1 0 -1.980409 -1.172501 -1.645814 22 1 0 -3.007883 1.159681 -0.205429 23 1 0 -1.980342 1.172677 -1.645734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426404 0.000000 3 C 2.338680 1.451403 0.000000 4 C 1.536971 2.377347 2.338683 0.000000 5 H 3.051795 2.121636 1.107622 3.051797 0.000000 6 H 3.150144 2.101596 1.104858 3.150148 1.769030 7 O 2.377340 2.353418 1.451403 1.426403 2.121641 8 H 2.232023 3.201791 3.190464 1.088982 4.022733 9 H 1.088981 2.106872 3.190468 2.232038 4.022732 10 C 2.547396 3.007747 3.433430 2.923705 3.295920 11 C 2.923721 3.492734 3.433425 2.547361 3.295924 12 C 2.654304 3.622201 3.561718 1.734764 3.834254 13 C 2.955164 4.267427 4.634532 2.519401 5.055907 14 C 2.519429 3.815528 4.634544 2.955171 5.055910 15 C 1.734832 2.634543 3.561753 2.654330 3.834268 16 H 3.526046 4.377300 4.005465 2.248709 4.253692 17 H 3.789904 4.078437 3.684459 3.249653 3.271256 18 H 3.249697 3.287957 3.684473 3.789894 3.271253 19 H 2.248767 2.804713 4.005493 3.526068 4.253692 20 H 3.538388 4.731687 5.585972 4.010566 5.881049 21 H 2.634198 3.968540 4.944653 3.247076 5.548537 22 H 4.010565 5.277007 5.585956 3.538348 5.881044 23 H 3.247043 4.611754 4.944630 2.634169 5.548526 6 7 8 9 10 6 H 0.000000 7 O 2.101596 0.000000 8 H 3.784083 2.106871 0.000000 9 H 3.784088 3.201797 2.469845 0.000000 10 C 4.522157 3.492715 3.860875 3.405562 0.000000 11 C 4.522148 3.007712 3.405530 3.860888 1.339622 12 C 4.546755 2.634488 2.216247 3.375985 2.387110 13 C 5.586425 3.815506 2.576112 3.235723 2.923362 14 C 5.586441 4.267432 3.235733 2.576146 2.542990 15 C 4.546798 3.622224 3.376012 2.216311 1.476695 16 H 4.878112 2.804662 2.437959 4.218651 3.350645 17 H 4.708033 3.287907 4.114914 4.800406 2.119865 18 H 4.708053 4.078422 4.800399 4.114957 1.085905 19 H 4.878153 4.377318 4.218678 2.438027 2.190364 20 H 6.575346 5.277006 4.304289 3.577559 2.942299 21 H 5.761265 4.611782 3.273088 2.218294 3.460938 22 H 6.575324 4.731650 3.577511 4.304286 3.429871 23 H 5.761233 3.968517 2.218256 3.273048 3.888409 11 12 13 14 15 11 C 0.000000 12 C 1.476699 0.000000 13 C 2.542989 1.533352 0.000000 14 C 2.923362 2.535117 1.552119 0.000000 15 C 2.387111 2.625863 2.535115 1.533348 0.000000 16 H 2.190364 1.091964 2.216564 3.515980 3.714093 17 H 1.085904 2.237166 3.488964 4.001661 3.391476 18 H 2.119866 3.391475 4.001663 3.488966 2.237163 19 H 3.350646 3.714087 3.515980 2.216566 1.091961 20 H 3.429867 3.292811 2.198522 1.110760 2.180048 21 H 3.888413 3.291276 2.204741 1.104936 2.162029 22 H 2.942295 2.180054 1.110759 2.198523 3.292808 23 H 3.460936 2.162027 1.104937 2.204740 3.291272 16 17 18 19 20 16 H 0.000000 17 H 2.520905 0.000000 18 H 4.269628 2.474312 0.000000 19 H 4.799216 4.269628 2.520906 0.000000 20 H 4.222825 4.436715 3.734433 2.588790 0.000000 21 H 4.190694 4.972797 4.350402 2.511348 1.769315 22 H 2.588778 3.734428 4.436721 4.222831 2.319227 23 H 2.511347 4.350400 4.972794 4.190687 2.927368 21 22 23 21 H 0.000000 22 H 2.927368 0.000000 23 H 2.345179 1.769318 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 0.466566 -0.768483 -0.777621 2 8 0 1.732437 -1.176714 -0.262310 3 6 0 2.453728 -0.000009 0.186772 4 6 0 0.466559 0.768487 -0.777597 5 1 0 2.578121 -0.000026 1.287387 6 1 0 3.473550 -0.000002 -0.238284 7 8 0 1.732432 1.176704 -0.262282 8 1 0 0.223012 1.234928 -1.731012 9 1 0 0.223012 -1.234917 -1.731036 10 6 0 -0.641043 -0.669805 1.514255 11 6 0 -0.641034 0.669817 1.514247 12 6 0 -0.857130 1.312928 0.202626 13 6 0 -2.046721 0.776064 -0.602247 14 6 0 -2.046740 -0.776054 -0.602233 15 6 0 -0.857172 -1.312935 0.202652 16 1 0 -0.753368 2.399606 0.175253 17 1 0 -0.255347 1.237164 2.356002 18 1 0 -0.255367 -1.237148 2.356019 19 1 0 -0.753413 -2.399610 0.175285 20 1 0 -2.998447 -1.159592 -0.176863 21 1 0 -1.992199 -1.172595 -1.632119 22 1 0 -2.998417 1.159636 -0.176884 23 1 0 -1.992163 1.172584 -1.632140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9869090 1.1132241 1.0184164 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 664.4827933903 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= 225 RedAO= T EigKep= 9.87D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.000006 -0.012765 -0.000002 Ang= 1.46 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. 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) = -500.571592715 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0101 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 -0.024762850 -0.003402306 0.030644072 2 8 0.001184726 0.021477857 0.000019641 3 6 -0.009478495 0.000000428 -0.007557886 4 6 -0.024759673 0.003395937 0.030634846 5 1 -0.008987018 0.000000802 -0.004996999 6 1 -0.006554020 0.000000484 -0.004758677 7 8 0.001187691 -0.021476449 0.000019624 8 1 0.010656286 0.000277203 -0.006248661 9 1 0.010654492 -0.000276781 -0.006247736 10 6 0.003159965 -0.004540505 0.004433042 11 6 0.003161220 0.004539419 0.004432443 12 6 0.040486090 -0.010893033 -0.030585274 13 6 -0.014693012 0.007502812 0.003425034 14 6 -0.014695063 -0.007502665 0.003425310 15 6 0.040493478 0.010897796 -0.030590933 16 1 -0.005587022 0.000135411 0.003865815 17 1 -0.005224036 0.001852453 0.001462072 18 1 -0.005224274 -0.001852074 0.001461466 19 1 -0.005586490 -0.000136577 0.003865307 20 1 0.008203261 0.003320884 -0.003194703 21 1 -0.000918858 0.001905148 0.004843602 22 1 0.008203309 -0.003320831 -0.003194738 23 1 -0.000919710 -0.001905413 0.004843333 ------------------------------------------------------------------- Cartesian Forces: Max 0.040493478 RMS 0.012696430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029560290 RMS 0.005316638 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.10D-02 DEPred=-3.41D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-01 DXNew= 1.4270D+00 2.7282D+00 Trust test= 1.20D+00 RLast= 9.09D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00587 0.00703 0.01225 0.01339 Eigenvalues --- 0.02159 0.02176 0.02427 0.02539 0.03325 Eigenvalues --- 0.03993 0.04130 0.04880 0.04992 0.05273 Eigenvalues --- 0.05275 0.05744 0.06030 0.06453 0.06609 Eigenvalues --- 0.06913 0.07174 0.07304 0.08035 0.08053 Eigenvalues --- 0.08063 0.08088 0.09212 0.09785 0.10716 Eigenvalues --- 0.11779 0.11845 0.12144 0.12668 0.13432 Eigenvalues --- 0.14931 0.15455 0.17225 0.18321 0.19591 Eigenvalues --- 0.23514 0.25758 0.28573 0.30988 0.32464 Eigenvalues --- 0.32628 0.33060 0.33132 0.33962 0.34602 Eigenvalues --- 0.34903 0.34963 0.35265 0.35277 0.36052 Eigenvalues --- 0.36708 0.36824 0.37430 0.40870 0.41052 Eigenvalues --- 0.41498 0.43974 1.26596 RFO step: Lambda=-2.89537779D-02 EMin= 7.01608929D-05 Quartic linear search produced a step of 0.84281. Iteration 1 RMS(Cart)= 0.06670799 RMS(Int)= 0.05027005 Iteration 2 RMS(Cart)= 0.03912986 RMS(Int)= 0.02655056 Iteration 3 RMS(Cart)= 0.03768766 RMS(Int)= 0.00410040 Iteration 4 RMS(Cart)= 0.00560473 RMS(Int)= 0.00219730 Iteration 5 RMS(Cart)= 0.00000749 RMS(Int)= 0.00219729 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00219729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69551 -0.01499 0.01135 -0.11617 -0.10490 2.59061 R2 2.90445 -0.00638 0.12731 0.05870 0.18875 3.09321 R3 2.05788 0.00336 0.01170 0.03850 0.05020 2.10807 R4 3.27836 -0.02956 -0.38826 -0.26217 -0.64939 2.62897 R5 2.74275 -0.02132 -0.00188 -0.18203 -0.18362 2.55913 R6 2.09310 -0.00585 0.01161 -0.02055 -0.00894 2.08416 R7 2.08788 -0.00432 0.00787 -0.01098 -0.00311 2.08476 R8 2.74275 -0.02132 -0.00188 -0.18204 -0.18363 2.55913 R9 2.69551 -0.01498 0.01134 -0.11615 -0.10489 2.59062 R10 2.05788 0.00336 0.01170 0.03850 0.05020 2.10807 R11 3.27823 -0.02955 -0.38825 -0.26221 -0.64943 2.62880 R12 2.53152 0.00199 -0.05533 -0.08894 -0.14583 2.38569 R13 2.79055 0.00305 0.07607 0.09482 0.17024 2.96079 R14 2.05206 0.00031 0.00014 0.00463 0.00477 2.05684 R15 2.79056 0.00305 0.07607 0.09483 0.17025 2.96081 R16 2.05206 0.00031 0.00014 0.00464 0.00477 2.05683 R17 2.89762 0.00211 0.01415 -0.00302 0.01062 2.90823 R18 2.06351 -0.00049 0.00295 -0.00607 -0.00312 2.06039 R19 2.93308 -0.00018 -0.00339 -0.03067 -0.03560 2.89748 R20 2.09903 -0.00940 0.00210 -0.07730 -0.07521 2.02382 R21 2.08803 -0.00525 0.00202 -0.03955 -0.03753 2.05049 R22 2.89761 0.00211 0.01415 -0.00301 0.01063 2.90824 R23 2.09903 -0.00940 0.00210 -0.07730 -0.07520 2.02383 R24 2.08803 -0.00525 0.00202 -0.03955 -0.03753 2.05049 R25 2.06351 -0.00049 0.00295 -0.00607 -0.00311 2.06039 A1 1.86105 -0.00204 -0.02371 -0.04683 -0.07367 1.78738 A2 1.97381 -0.00212 -0.00503 -0.01728 -0.03579 1.93802 A3 1.96406 -0.00057 0.05714 -0.04172 0.01466 1.97872 A4 2.01344 -0.00214 -0.10286 0.09732 -0.01207 2.00137 A5 1.89001 0.00319 0.00682 0.01433 0.02311 1.91313 A6 1.76159 0.00419 0.09103 -0.00323 0.08754 1.84912 A7 1.89735 -0.00095 0.01672 0.02877 0.04714 1.94449 A8 1.94255 -0.00296 0.01586 -0.00328 0.01146 1.95401 A9 1.91737 -0.00384 0.00463 -0.04643 -0.04230 1.87508 A10 1.89083 0.00566 0.00963 0.02831 0.03857 1.92940 A11 1.85315 0.00769 -0.05037 0.06878 0.01864 1.87179 A12 1.94256 -0.00296 0.01586 -0.00328 0.01145 1.95401 A13 1.91738 -0.00384 0.00463 -0.04644 -0.04230 1.87507 A14 1.86104 -0.00204 -0.02371 -0.04684 -0.07368 1.78736 A15 2.01342 -0.00214 -0.10285 0.09731 -0.01207 2.00135 A16 1.89005 0.00319 0.00682 0.01435 0.02313 1.91318 A17 1.97381 -0.00212 -0.00502 -0.01729 -0.03579 1.93801 A18 1.96407 -0.00057 0.05714 -0.04173 0.01465 1.97872 A19 1.76158 0.00420 0.09100 -0.00319 0.08754 1.84912 A20 1.89736 -0.00096 0.01673 0.02877 0.04715 1.94450 A21 2.02141 -0.00194 -0.01629 -0.00204 -0.01986 2.00155 A22 2.12053 0.00161 0.01222 0.01129 0.02372 2.14425 A23 2.10941 0.00047 0.00046 0.00316 0.00404 2.11346 A24 2.02140 -0.00194 -0.01629 -0.00203 -0.01985 2.00155 A25 2.12053 0.00161 0.01222 0.01129 0.02371 2.14425 A26 2.10941 0.00047 0.00046 0.00316 0.00404 2.11346 A27 1.82714 -0.00043 0.03595 -0.05462 -0.01830 1.80884 A28 1.75737 0.00267 0.03760 0.00033 0.03768 1.79505 A29 1.79841 0.00397 0.03197 -0.02539 0.00860 1.80700 A30 2.01228 -0.00112 -0.03144 0.03405 0.00129 2.01357 A31 2.02835 -0.00197 -0.02232 0.03795 0.01223 2.04059 A32 1.99214 -0.00132 -0.01574 -0.01493 -0.03367 1.95848 A33 1.92851 -0.00117 -0.01383 0.00298 -0.01387 1.91464 A34 1.92069 0.00002 0.01328 -0.00057 0.01363 1.93432 A35 1.90213 0.00086 -0.00982 0.01185 0.00258 1.90471 A36 1.92336 0.00216 0.00712 0.01322 0.02167 1.94504 A37 1.93785 -0.00158 -0.00070 -0.01404 -0.01456 1.92330 A38 1.84972 -0.00025 0.00508 -0.01406 -0.00931 1.84041 A39 1.92851 -0.00117 -0.01383 0.00299 -0.01386 1.91465 A40 1.92336 0.00216 0.00712 0.01321 0.02167 1.94503 A41 1.93786 -0.00158 -0.00069 -0.01404 -0.01456 1.92330 A42 1.92068 0.00002 0.01328 -0.00056 0.01364 1.93432 A43 1.90214 0.00086 -0.00982 0.01184 0.00257 1.90471 A44 1.84972 -0.00025 0.00507 -0.01406 -0.00931 1.84041 A45 1.82712 -0.00043 0.03596 -0.05463 -0.01830 1.80882 A46 1.75734 0.00267 0.03760 0.00034 0.03769 1.79503 A47 1.79841 0.00397 0.03197 -0.02540 0.00858 1.80699 A48 2.01229 -0.00112 -0.03144 0.03404 0.00129 2.01358 A49 2.02836 -0.00197 -0.02232 0.03796 0.01224 2.04060 A50 1.99216 -0.00132 -0.01573 -0.01493 -0.03367 1.95849 D1 0.10492 0.00075 0.01402 0.02251 0.03518 0.14009 D2 2.33596 -0.00511 -0.15321 0.10044 -0.05160 2.28435 D3 -1.96484 -0.00154 -0.01178 0.05837 0.04538 -1.91946 D4 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D5 2.20749 -0.00599 -0.12214 0.00945 -0.10664 2.10085 D6 -2.11759 0.00008 -0.05832 0.06834 0.01203 -2.10556 D7 -2.20750 0.00599 0.12216 -0.00949 0.10663 -2.10087 D8 -0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00002 D9 1.95809 0.00607 0.06385 0.05885 0.11866 2.07675 D10 2.11758 -0.00008 0.05831 -0.06832 -0.01203 2.10556 D11 -1.95812 -0.00607 -0.06382 -0.05887 -0.11866 -2.07678 D12 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 D13 1.07727 -0.00162 0.01187 -0.09934 -0.08945 0.98783 D14 -3.11269 -0.00190 0.00384 -0.08198 -0.07955 3.09095 D15 -1.05151 -0.00102 0.00896 -0.10657 -0.09898 -1.15049 D16 -0.97542 -0.00082 0.00437 -0.02618 -0.02183 -0.99725 D17 1.11781 -0.00110 -0.00366 -0.00882 -0.01194 1.10587 D18 -3.10420 -0.00022 0.00146 -0.03341 -0.03137 -3.13557 D19 -3.09693 -0.00188 0.07287 -0.14140 -0.06873 3.11753 D20 -1.00370 -0.00216 0.06484 -0.12404 -0.05883 -1.06253 D21 1.05747 -0.00128 0.06996 -0.14863 -0.07826 0.97921 D22 1.96893 -0.00380 0.01033 -0.03013 -0.01914 1.94979 D23 -2.26686 0.00149 -0.03917 0.02369 -0.01588 -2.28274 D24 -0.17226 -0.00202 -0.02516 -0.04304 -0.06948 -0.24174 D25 0.17227 0.00202 0.02515 0.04304 0.06948 0.24175 D26 -1.96892 0.00380 -0.01033 0.03013 0.01913 -1.94979 D27 2.26686 -0.00149 0.03916 -0.02368 0.01589 2.28275 D28 -0.10493 -0.00075 -0.01401 -0.02251 -0.03517 -0.14010 D29 -2.33594 0.00511 0.15319 -0.10041 0.05161 -2.28433 D30 1.96486 0.00153 0.01179 -0.05837 -0.04536 1.91950 D31 0.97544 0.00082 -0.00436 0.02615 0.02181 0.99726 D32 -1.11779 0.00110 0.00368 0.00879 0.01192 -1.10587 D33 3.10423 0.00022 -0.00145 0.03337 0.03135 3.13557 D34 -1.07726 0.00162 -0.01186 0.09933 0.08943 -0.98783 D35 3.11269 0.00190 -0.00383 0.08196 0.07953 -3.09096 D36 1.05152 0.00102 -0.00896 0.10655 0.09897 1.15049 D37 3.09694 0.00188 -0.07286 0.14139 0.06872 -3.11752 D38 1.00371 0.00216 -0.06483 0.12403 0.05882 1.06253 D39 -1.05746 0.00128 -0.06995 0.14861 0.07826 -0.97921 D40 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 -2.87526 -0.00064 0.01548 -0.05120 -0.03494 -2.91020 D42 2.87525 0.00064 -0.01547 0.05119 0.03493 2.91018 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D44 1.06189 -0.00258 -0.02457 0.02150 -0.00511 1.05679 D45 -0.85149 -0.00501 -0.07788 0.03841 -0.03968 -0.89117 D46 3.03232 0.00101 0.02697 -0.02600 -0.00059 3.03173 D47 -1.81520 -0.00340 -0.01100 -0.03067 -0.04269 -1.85789 D48 2.55460 -0.00584 -0.06431 -0.01377 -0.07726 2.47734 D49 0.15522 0.00019 0.04054 -0.07818 -0.03817 0.11705 D50 -1.06190 0.00258 0.02457 -0.02150 0.00511 -1.05679 D51 0.85152 0.00501 0.07788 -0.03841 0.03967 0.89119 D52 -3.03233 -0.00101 -0.02697 0.02599 0.00058 -3.03176 D53 1.81517 0.00340 0.01100 0.03069 0.04270 1.85788 D54 -2.55459 0.00584 0.06430 0.01378 0.07727 -2.47732 D55 -0.15526 -0.00019 -0.04054 0.07818 0.03817 -0.11709 D56 1.14669 -0.00449 -0.02132 -0.01751 -0.03974 1.10695 D57 -3.00850 -0.00255 -0.01254 0.00069 -0.01259 -3.02108 D58 -0.98714 -0.00234 -0.00455 -0.00975 -0.01465 -1.00178 D59 -0.80806 -0.00511 -0.07435 0.03301 -0.04106 -0.84913 D60 1.31994 -0.00317 -0.06558 0.05122 -0.01392 1.30602 D61 -2.94189 -0.00296 -0.05759 0.04078 -0.01597 -2.95786 D62 3.06041 0.00106 0.03046 -0.05200 -0.02253 3.03789 D63 -1.09477 0.00301 0.03923 -0.03380 0.00462 -1.09014 D64 0.92659 0.00322 0.04722 -0.04424 0.00257 0.92916 D65 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D66 2.12642 0.00069 0.01236 0.01010 0.02242 2.14885 D67 -2.11273 0.00075 0.02255 -0.00760 0.01527 -2.09747 D68 -2.12642 -0.00069 -0.01235 -0.01011 -0.02243 -2.14885 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.04403 0.00007 0.01019 -0.01770 -0.00715 2.03687 D71 2.11273 -0.00075 -0.02255 0.00759 -0.01527 2.09746 D72 -2.04404 -0.00007 -0.01019 0.01770 0.00715 -2.03688 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -1.14667 0.00449 0.02131 0.01753 0.03975 -1.10692 D75 0.80805 0.00511 0.07435 -0.03299 0.04108 0.84913 D76 -3.06039 -0.00106 -0.03046 0.05203 0.02255 -3.03784 D77 3.00852 0.00255 0.01253 -0.00067 0.01260 3.02112 D78 -1.31995 0.00317 0.06557 -0.05120 0.01393 -1.30602 D79 1.09480 -0.00301 -0.03924 0.03382 -0.00460 1.09020 D80 0.98716 0.00234 0.00454 0.00976 0.01466 1.00182 D81 2.94188 0.00296 0.05759 -0.04076 0.01599 2.95787 D82 -0.92655 -0.00322 -0.04723 0.04426 -0.00255 -0.92910 Item Value Threshold Converged? Maximum Force 0.029560 0.000450 NO RMS Force 0.005317 0.000300 NO Maximum Displacement 0.542212 0.001800 NO RMS Displacement 0.127832 0.001200 NO Predicted change in Energy=-5.737107D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307768 -0.818406 -0.667910 2 8 0 1.541177 -1.113033 -0.147095 3 6 0 2.164636 -0.000043 0.307336 4 6 0 0.307767 0.818449 -0.667817 5 1 0 2.259584 -0.000106 1.406132 6 1 0 3.186177 -0.000020 -0.109227 7 8 0 1.541185 1.112997 -0.146970 8 1 0 0.175851 1.284106 -1.672905 9 1 0 0.175833 -1.283968 -1.673038 10 6 0 -0.488793 -0.631288 1.511208 11 6 0 -0.488763 0.631165 1.511251 12 6 0 -0.746016 1.285440 0.111043 13 6 0 -1.984046 0.766701 -0.641701 14 6 0 -1.984092 -0.766581 -0.641746 15 6 0 -0.746096 -1.285448 0.110967 16 1 0 -0.649310 2.369599 0.047564 17 1 0 -0.121684 1.221638 2.348673 18 1 0 -0.121738 -1.221839 2.348585 19 1 0 -0.649422 -2.369604 0.047389 20 1 0 -2.883236 -1.158067 -0.211350 21 1 0 -1.964123 -1.141172 -1.659915 22 1 0 -2.883162 1.158222 -0.211285 23 1 0 -1.964047 1.141347 -1.659851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.370894 0.000000 3 C 2.251395 1.354235 0.000000 4 C 1.636855 2.350122 2.251403 0.000000 5 H 2.963249 2.041379 1.102891 2.963256 0.000000 6 H 3.044195 1.986519 1.103210 3.044201 1.776200 7 O 2.350109 2.226030 1.354232 1.370897 2.041377 8 H 2.334090 3.152536 3.086366 1.115545 3.933397 9 H 1.115544 2.054723 3.086370 2.334103 3.933396 10 C 2.327676 2.665112 2.981352 2.735762 2.821879 11 C 2.735774 3.148491 2.981336 2.327633 2.821872 12 C 2.478587 3.324238 3.187929 1.391101 3.516179 13 C 2.786693 4.025572 4.324364 2.292546 4.773888 14 C 2.292596 3.576623 4.324382 2.786687 4.773895 15 C 1.391189 2.308233 3.187975 2.478612 3.516200 16 H 3.404596 4.118840 3.687950 1.958017 3.990347 17 H 3.666876 3.800612 3.299518 3.073468 2.837513 18 H 3.073512 3.000925 3.299544 3.666870 2.837524 19 H 1.958081 2.532888 3.687996 3.404617 3.990365 20 H 3.241346 4.425109 5.204908 3.781201 5.514138 21 H 2.499949 3.817925 4.713693 3.160041 5.342507 22 H 3.781217 4.973680 5.204883 3.241280 5.514127 23 H 3.160019 4.433650 4.713662 2.499907 5.342492 6 7 8 9 10 6 H 0.000000 7 O 1.986513 0.000000 8 H 3.627138 2.054724 0.000000 9 H 3.627148 3.152541 2.568075 0.000000 10 C 4.065675 3.148474 3.774793 3.317701 0.000000 11 C 4.065652 2.665060 3.317664 3.774801 1.262453 12 C 4.142833 2.308158 2.008062 3.261075 2.387566 13 C 5.253817 3.576581 2.448723 3.151821 2.970719 14 C 5.253844 4.025568 3.151819 2.448781 2.624773 15 C 4.142895 3.324263 3.261103 2.008140 1.566782 16 H 4.511168 2.532816 2.195267 4.121879 3.342655 17 H 4.298333 3.000861 4.033054 4.747709 2.066265 18 H 4.298370 3.800601 4.747705 4.033096 1.088430 19 H 4.511239 4.118865 4.121903 2.195340 2.278225 20 H 6.179748 4.973669 4.178322 3.392681 2.996342 21 H 5.498405 4.433674 3.234445 2.144755 3.534488 22 H 6.179710 4.425045 3.392601 4.178333 3.449976 23 H 5.498360 3.817887 2.144695 3.234411 3.920998 11 12 13 14 15 11 C 0.000000 12 C 1.566792 0.000000 13 C 2.624776 1.538971 0.000000 14 C 2.970708 2.512034 1.533282 0.000000 15 C 2.387557 2.570888 2.512040 1.538972 0.000000 16 H 2.278225 1.090313 2.196791 3.477416 3.656878 17 H 1.088430 2.323973 3.552140 4.045267 3.417997 18 H 2.066267 3.418006 4.045280 3.552141 2.323963 19 H 3.342652 3.656874 3.477423 2.196801 1.090313 20 H 3.449959 3.262266 2.167597 1.070963 2.165060 21 H 3.920991 3.241685 2.162668 1.085074 2.154166 22 H 2.996342 2.165057 1.070961 2.167601 3.262273 23 H 3.534493 2.154165 1.085075 2.162667 3.241687 16 17 18 19 20 16 H 0.000000 17 H 2.625130 0.000000 18 H 4.297843 2.443477 0.000000 19 H 4.739203 4.297841 2.625132 0.000000 20 H 4.183527 4.454536 3.766060 2.554348 0.000000 21 H 4.119433 5.004621 4.412365 2.480398 1.715633 22 H 2.554317 3.766055 4.454558 4.183547 2.316290 23 H 2.480404 4.412370 5.004629 4.119427 2.868862 21 22 23 21 H 0.000000 22 H 2.868863 0.000000 23 H 2.282519 1.715634 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 0.253206 -0.818420 -0.731819 2 8 0 1.541172 -1.113015 -0.366156 3 6 0 2.215626 -0.000004 0.008372 4 6 0 0.253190 0.818436 -0.731773 5 1 0 2.444582 -0.000033 1.087236 6 1 0 3.178384 0.000021 -0.530300 7 8 0 1.541157 1.113015 -0.366095 8 1 0 -0.000974 1.284061 -1.713116 9 1 0 -0.000966 -1.284014 -1.713174 10 6 0 -0.270163 -0.631247 1.528518 11 6 0 -0.270149 0.631207 1.528523 12 6 0 -0.697153 1.285436 0.170403 13 6 0 -2.018128 0.766658 -0.424851 14 6 0 -2.018154 -0.766624 -0.424847 15 6 0 -0.697199 -1.285452 0.170409 16 1 0 -0.608978 2.369594 0.095515 17 1 0 0.196827 1.221709 2.314601 18 1 0 0.196803 -1.221768 2.314589 19 1 0 -0.609032 -2.369609 0.095488 20 1 0 -2.857737 -1.158109 0.112558 21 1 0 -2.123169 -1.141245 -1.437772 22 1 0 -2.857693 1.158181 0.112548 23 1 0 -2.123123 1.141274 -1.437781 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0851044 1.2937219 1.1690971 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 697.7242867142 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= 225 RedAO= T EigKep= 6.84D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998573 -0.000007 -0.053395 0.000000 Ang= -6.12 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. 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) = -500.529418285 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0065 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 0.043853712 0.053993283 -0.077475544 2 8 0.013645252 -0.042226199 -0.004706167 3 6 0.060404645 -0.000001555 0.016111956 4 6 0.043918372 -0.054015852 -0.077529072 5 1 -0.003904550 -0.000000220 0.002460200 6 1 0.004188948 -0.000000835 0.003657257 7 8 0.013650066 0.042229009 -0.004701833 8 1 0.012527491 -0.011295224 0.001030601 9 1 0.012524736 0.011294171 0.001034033 10 6 -0.012580122 -0.110064819 -0.011001986 11 6 -0.012575203 0.110066169 -0.010993341 12 6 -0.052675678 0.021886580 0.055402683 13 6 -0.006451696 0.002715406 0.009746420 14 6 -0.006451244 -0.002717479 0.009747352 15 6 -0.052611386 -0.021864021 0.055351216 16 1 -0.011387051 0.005725592 0.014931063 17 1 -0.005876266 0.002948696 -0.001225302 18 1 -0.005876755 -0.002947787 -0.001225093 19 1 -0.011386826 -0.005725463 0.014929727 20 1 -0.013534196 -0.004285397 0.008205379 21 1 0.002066467 -0.004015613 -0.005978240 22 1 -0.013535024 0.004285735 0.008205997 23 1 0.002066306 0.004015823 -0.005977306 ------------------------------------------------------------------- Cartesian Forces: Max 0.110066169 RMS 0.031721430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129157230 RMS 0.018887479 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 4.22D-02 DEPred=-5.74D-02 R=-7.35D-01 Trust test=-7.35D-01 RLast= 1.14D+00 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60274. Iteration 1 RMS(Cart)= 0.04893321 RMS(Int)= 0.02120232 Iteration 2 RMS(Cart)= 0.03454209 RMS(Int)= 0.00035928 Iteration 3 RMS(Cart)= 0.00024210 RMS(Int)= 0.00027947 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00027947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59061 0.04506 0.06323 0.00000 0.06334 2.65395 R2 3.09321 -0.00988 -0.11377 0.00000 -0.11424 2.97897 R3 2.10807 -0.00713 -0.03026 0.00000 -0.03026 2.07782 R4 2.62897 0.12909 0.39142 0.00000 0.39112 3.02009 R5 2.55913 0.04075 0.11068 0.00000 0.11032 2.66945 R6 2.08416 0.00212 0.00539 0.00000 0.00539 2.08955 R7 2.08476 0.00250 0.00188 0.00000 0.00188 2.08664 R8 2.55913 0.04075 0.11068 0.00000 0.11032 2.66945 R9 2.59062 0.04507 0.06322 0.00000 0.06334 2.65396 R10 2.10807 -0.00713 -0.03026 0.00000 -0.03026 2.07782 R11 2.62880 0.12916 0.39144 0.00000 0.39115 3.01995 R12 2.38569 0.09527 0.08790 0.00000 0.08848 2.47417 R13 2.96079 -0.02136 -0.10261 0.00000 -0.10236 2.85843 R14 2.05684 -0.00133 -0.00288 0.00000 -0.00288 2.05396 R15 2.96081 -0.02136 -0.10262 0.00000 -0.10237 2.85844 R16 2.05683 -0.00133 -0.00288 0.00000 -0.00288 2.05396 R17 2.90823 0.00995 -0.00640 0.00000 -0.00629 2.90195 R18 2.06039 0.00381 0.00188 0.00000 0.00188 2.06227 R19 2.89748 0.01513 0.02146 0.00000 0.02178 2.91927 R20 2.02382 0.01623 0.04533 0.00000 0.04533 2.06915 R21 2.05049 0.00703 0.02262 0.00000 0.02262 2.07312 R22 2.90824 0.00995 -0.00641 0.00000 -0.00629 2.90194 R23 2.02383 0.01623 0.04533 0.00000 0.04533 2.06916 R24 2.05049 0.00704 0.02262 0.00000 0.02262 2.07312 R25 2.06039 0.00381 0.00188 0.00000 0.00188 2.06227 A1 1.78738 0.00629 0.04440 0.00000 0.04500 1.83238 A2 1.93802 -0.00728 0.02157 0.00000 0.02211 1.96013 A3 1.97872 0.00397 -0.00884 0.00000 -0.00893 1.96979 A4 2.00137 -0.00666 0.00728 0.00000 0.00842 2.00979 A5 1.91313 -0.00431 -0.01393 0.00000 -0.01445 1.89867 A6 1.84912 0.00757 -0.05276 0.00000 -0.05244 1.79668 A7 1.94449 0.00282 -0.02841 0.00000 -0.02856 1.91594 A8 1.95401 0.00175 -0.00691 0.00000 -0.00670 1.94731 A9 1.87508 0.00808 0.02549 0.00000 0.02569 1.90077 A10 1.92940 -0.01758 -0.02325 0.00000 -0.02367 1.90573 A11 1.87179 -0.00081 -0.01124 0.00000 -0.01127 1.86052 A12 1.95401 0.00175 -0.00690 0.00000 -0.00669 1.94732 A13 1.87507 0.00808 0.02550 0.00000 0.02570 1.90077 A14 1.78736 0.00630 0.04441 0.00000 0.04501 1.83237 A15 2.00135 -0.00666 0.00728 0.00000 0.00842 2.00977 A16 1.91318 -0.00433 -0.01394 0.00000 -0.01447 1.89871 A17 1.93801 -0.00729 0.02157 0.00000 0.02211 1.96012 A18 1.97872 0.00397 -0.00883 0.00000 -0.00893 1.96979 A19 1.84912 0.00757 -0.05276 0.00000 -0.05244 1.79668 A20 1.94450 0.00282 -0.02842 0.00000 -0.02856 1.91594 A21 2.00155 -0.00409 0.01197 0.00000 0.01215 2.01369 A22 2.14425 0.00588 -0.01430 0.00000 -0.01426 2.13000 A23 2.11346 -0.00124 -0.00244 0.00000 -0.00246 2.11099 A24 2.00155 -0.00410 0.01197 0.00000 0.01214 2.01369 A25 2.14425 0.00589 -0.01429 0.00000 -0.01425 2.12999 A26 2.11346 -0.00123 -0.00244 0.00000 -0.00246 2.11099 A27 1.80884 0.00923 0.01103 0.00000 0.01111 1.81995 A28 1.79505 0.00669 -0.02271 0.00000 -0.02238 1.77268 A29 1.80700 0.00256 -0.00518 0.00000 -0.00562 1.80138 A30 2.01357 -0.01212 -0.00078 0.00000 -0.00117 2.01239 A31 2.04059 -0.00357 -0.00737 0.00000 -0.00706 2.03352 A32 1.95848 0.00193 0.02029 0.00000 0.02039 1.97886 A33 1.91464 0.00613 0.00836 0.00000 0.00886 1.92350 A34 1.93432 -0.00159 -0.00822 0.00000 -0.00836 1.92596 A35 1.90471 -0.00353 -0.00156 0.00000 -0.00165 1.90306 A36 1.94504 -0.00152 -0.01306 0.00000 -0.01335 1.93168 A37 1.92330 -0.00164 0.00877 0.00000 0.00878 1.93208 A38 1.84041 0.00180 0.00561 0.00000 0.00567 1.84608 A39 1.91465 0.00613 0.00836 0.00000 0.00886 1.92351 A40 1.94503 -0.00152 -0.01306 0.00000 -0.01335 1.93168 A41 1.92330 -0.00164 0.00877 0.00000 0.00878 1.93208 A42 1.93432 -0.00159 -0.00822 0.00000 -0.00836 1.92596 A43 1.90471 -0.00353 -0.00155 0.00000 -0.00165 1.90307 A44 1.84041 0.00180 0.00561 0.00000 0.00567 1.84607 A45 1.80882 0.00923 0.01103 0.00000 0.01111 1.81993 A46 1.79503 0.00670 -0.02272 0.00000 -0.02238 1.77265 A47 1.80699 0.00256 -0.00517 0.00000 -0.00561 1.80138 A48 2.01358 -0.01212 -0.00078 0.00000 -0.00117 2.01240 A49 2.04060 -0.00357 -0.00738 0.00000 -0.00707 2.03354 A50 1.95849 0.00193 0.02029 0.00000 0.02039 1.97888 D1 0.14009 -0.00035 -0.02120 0.00000 -0.02097 0.11912 D2 2.28435 -0.00819 0.03110 0.00000 0.03096 2.31532 D3 -1.91946 -0.00093 -0.02735 0.00000 -0.02680 -1.94626 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D5 2.10085 -0.00821 0.06428 0.00000 0.06408 2.16493 D6 -2.10556 -0.00602 -0.00725 0.00000 -0.00727 -2.11283 D7 -2.10087 0.00821 -0.06427 0.00000 -0.06407 -2.16494 D8 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D9 2.07675 0.00219 -0.07152 0.00000 -0.07134 2.00541 D10 2.10556 0.00602 0.00725 0.00000 0.00727 2.11282 D11 -2.07678 -0.00219 0.07152 0.00000 0.07134 -2.00544 D12 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 D13 0.98783 0.00563 0.05391 0.00000 0.05436 1.04219 D14 3.09095 -0.00124 0.04795 0.00000 0.04819 3.13914 D15 -1.15049 0.00443 0.05966 0.00000 0.05990 -1.09060 D16 -0.99725 -0.00172 0.01316 0.00000 0.01320 -0.98405 D17 1.10587 -0.00859 0.00720 0.00000 0.00703 1.11290 D18 -3.13557 -0.00292 0.01891 0.00000 0.01874 -3.11684 D19 3.11753 0.00417 0.04142 0.00000 0.04178 -3.12388 D20 -1.06253 -0.00270 0.03546 0.00000 0.03561 -1.02692 D21 0.97921 0.00297 0.04717 0.00000 0.04731 1.02652 D22 1.94979 -0.00575 0.01153 0.00000 0.01141 1.96120 D23 -2.28274 -0.00075 0.00957 0.00000 0.00971 -2.27303 D24 -0.24174 0.00408 0.04188 0.00000 0.04227 -0.19947 D25 0.24175 -0.00408 -0.04188 0.00000 -0.04227 0.19948 D26 -1.94979 0.00574 -0.01153 0.00000 -0.01140 -1.96119 D27 2.28275 0.00075 -0.00958 0.00000 -0.00971 2.27304 D28 -0.14010 0.00035 0.02120 0.00000 0.02097 -0.11913 D29 -2.28433 0.00819 -0.03111 0.00000 -0.03097 -2.31529 D30 1.91950 0.00092 0.02734 0.00000 0.02679 1.94629 D31 0.99726 0.00172 -0.01315 0.00000 -0.01319 0.98407 D32 -1.10587 0.00859 -0.00718 0.00000 -0.00702 -1.11289 D33 3.13557 0.00292 -0.01889 0.00000 -0.01872 3.11685 D34 -0.98783 -0.00563 -0.05391 0.00000 -0.05435 -1.04219 D35 -3.09096 0.00124 -0.04794 0.00000 -0.04818 -3.13915 D36 1.15049 -0.00443 -0.05965 0.00000 -0.05989 1.09060 D37 -3.11752 -0.00417 -0.04142 0.00000 -0.04178 3.12388 D38 1.06253 0.00270 -0.03546 0.00000 -0.03561 1.02692 D39 -0.97921 -0.00297 -0.04717 0.00000 -0.04731 -1.02652 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D41 -2.91020 -0.00235 0.02106 0.00000 0.02084 -2.88936 D42 2.91018 0.00236 -0.02106 0.00000 -0.02084 2.88934 D43 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D44 1.05679 0.00137 0.00308 0.00000 0.00366 1.06045 D45 -0.89117 -0.00679 0.02392 0.00000 0.02420 -0.86697 D46 3.03173 0.00883 0.00035 0.00000 0.00064 3.03238 D47 -1.85789 -0.00199 0.02573 0.00000 0.02600 -1.83189 D48 2.47734 -0.01015 0.04657 0.00000 0.04654 2.52388 D49 0.11705 0.00547 0.02301 0.00000 0.02298 0.14004 D50 -1.05679 -0.00136 -0.00308 0.00000 -0.00366 -1.06045 D51 0.89119 0.00679 -0.02391 0.00000 -0.02420 0.86700 D52 -3.03176 -0.00883 -0.00035 0.00000 -0.00064 -3.03239 D53 1.85788 0.00200 -0.02574 0.00000 -0.02601 1.83187 D54 -2.47732 0.01015 -0.04657 0.00000 -0.04655 -2.52387 D55 -0.11709 -0.00547 -0.02301 0.00000 -0.02299 -0.14007 D56 1.10695 -0.00115 0.02395 0.00000 0.02421 1.13116 D57 -3.02108 0.00009 0.00759 0.00000 0.00772 -3.01336 D58 -1.00178 -0.00071 0.00883 0.00000 0.00888 -0.99290 D59 -0.84913 -0.01086 0.02475 0.00000 0.02492 -0.82421 D60 1.30602 -0.00963 0.00839 0.00000 0.00843 1.31446 D61 -2.95786 -0.01043 0.00963 0.00000 0.00960 -2.94827 D62 3.03789 0.00607 0.01358 0.00000 0.01379 3.05168 D63 -1.09014 0.00730 -0.00279 0.00000 -0.00270 -1.09284 D64 0.92916 0.00650 -0.00155 0.00000 -0.00154 0.92762 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.14885 0.00124 -0.01351 0.00000 -0.01355 2.13530 D67 -2.09747 0.00151 -0.00920 0.00000 -0.00929 -2.10676 D68 -2.14885 -0.00124 0.01352 0.00000 0.01355 -2.13529 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.03687 0.00027 0.00431 0.00000 0.00426 2.04113 D71 2.09746 -0.00151 0.00921 0.00000 0.00929 2.10675 D72 -2.03688 -0.00027 -0.00431 0.00000 -0.00426 -2.04114 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -1.10692 0.00114 -0.02396 0.00000 -0.02421 -1.13113 D75 0.84913 0.01087 -0.02476 0.00000 -0.02493 0.82420 D76 -3.03784 -0.00607 -0.01359 0.00000 -0.01380 -3.05164 D77 3.02112 -0.00009 -0.00759 0.00000 -0.00773 3.01339 D78 -1.30602 0.00963 -0.00840 0.00000 -0.00844 -1.31446 D79 1.09020 -0.00730 0.00277 0.00000 0.00269 1.09288 D80 1.00182 0.00071 -0.00883 0.00000 -0.00889 0.99293 D81 2.95787 0.01043 -0.00964 0.00000 -0.00960 2.94827 D82 -0.92910 -0.00650 0.00153 0.00000 0.00152 -0.92758 Item Value Threshold Converged? Maximum Force 0.129157 0.000450 NO RMS Force 0.018887 0.000300 NO Maximum Displacement 0.324799 0.001800 NO RMS Displacement 0.076999 0.001200 NO Predicted change in Energy=-3.719858D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.402818 -0.788176 -0.720954 2 8 0 1.651847 -1.151408 -0.191460 3 6 0 2.329507 -0.000047 0.267474 4 6 0 0.402825 0.788226 -0.720863 5 1 0 2.431460 -0.000112 1.368506 6 1 0 3.354096 -0.000031 -0.144206 7 8 0 1.651864 1.151372 -0.191333 8 1 0 0.211773 1.255594 -1.697614 9 1 0 0.211747 -1.255450 -1.697745 10 6 0 -0.601979 -0.654693 1.516634 11 6 0 -0.601952 0.654582 1.516681 12 6 0 -0.821631 1.302876 0.167801 13 6 0 -2.023538 0.772462 -0.627362 14 6 0 -2.023580 -0.772347 -0.627411 15 6 0 -0.821708 -1.302882 0.167718 16 1 0 -0.720447 2.388713 0.126908 17 1 0 -0.231553 1.231154 2.360326 18 1 0 -0.231605 -1.231344 2.360237 19 1 0 -0.720555 -2.388717 0.126733 20 1 0 -2.958212 -1.158962 -0.207998 21 1 0 -1.973826 -1.160092 -1.652442 22 1 0 -2.958147 1.159105 -0.207925 23 1 0 -1.973755 1.160267 -1.652368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404412 0.000000 3 C 2.304401 1.412613 0.000000 4 C 1.576402 2.366961 2.304406 0.000000 5 H 3.016998 2.089683 1.105742 3.017002 0.000000 6 H 3.108674 2.055615 1.104203 3.108679 1.771879 7 O 2.366952 2.302781 1.412612 1.404413 2.089686 8 H 2.273183 3.183704 3.150080 1.099534 3.988095 9 H 1.099533 2.086529 3.150083 2.273196 3.988094 10 C 2.456467 2.871244 3.253086 2.845705 3.106794 11 C 2.845720 3.355437 3.253076 2.456428 3.106793 12 C 2.581019 3.502952 3.411336 1.598086 3.704331 13 C 2.886443 4.171300 4.510709 2.428215 4.942405 14 C 2.428252 3.720552 4.510724 2.886444 4.942410 15 C 1.598162 2.504082 3.411375 2.581044 3.704349 16 H 3.474654 4.273359 3.876617 2.131200 4.145187 17 H 3.738236 3.966789 3.529152 3.176845 3.096992 18 H 3.176889 3.172529 3.529170 3.738227 3.096995 19 H 2.131261 2.694526 3.876651 3.474675 4.145194 20 H 3.420107 4.610095 5.434071 3.918053 5.733835 21 H 2.579618 3.908970 4.852881 3.211269 5.466098 22 H 3.918059 5.156625 5.434051 3.420056 5.733828 23 H 3.211241 4.541265 4.852854 2.579583 5.466085 6 7 8 9 10 6 H 0.000000 7 O 2.055613 0.000000 8 H 3.723421 2.086529 0.000000 9 H 3.723428 3.183709 2.511044 0.000000 10 C 4.340219 3.355418 3.826588 3.369761 0.000000 11 C 4.340205 2.871202 3.369726 3.826599 1.309274 12 C 4.385386 2.504018 2.133057 3.330640 2.387398 13 C 5.454276 3.720520 2.524970 3.202288 2.941822 14 C 5.454297 4.171300 3.202293 2.525013 2.575213 15 C 4.385436 3.502976 3.330667 2.133127 1.512615 16 H 4.730910 2.694467 2.341340 4.180702 3.347789 17 H 4.543719 3.172474 4.082158 4.779922 2.098917 18 H 4.543745 3.966775 4.779916 4.082200 1.086908 19 H 4.730963 4.273379 4.180727 2.341410 2.225472 20 H 6.418133 5.156620 4.254156 3.503897 2.963187 21 H 5.657496 4.541292 3.257978 2.188121 3.490048 22 H 6.418104 4.610047 3.503837 4.254159 3.437367 23 H 5.657459 3.908940 2.188074 3.257940 3.901080 11 12 13 14 15 11 C 0.000000 12 C 1.512621 0.000000 13 C 2.575213 1.535644 0.000000 14 C 2.941817 2.526578 1.544809 0.000000 15 C 2.387396 2.605758 2.526579 1.535642 0.000000 16 H 2.225472 1.091308 2.208899 3.501350 3.693209 17 H 1.086908 2.271674 3.513956 4.018950 3.402522 18 H 2.098918 3.402525 4.018956 3.513957 2.271668 19 H 3.347789 3.693205 3.501353 2.208905 1.091306 20 H 3.437357 3.281288 2.186294 1.094950 2.174058 21 H 3.901080 3.272162 2.188155 1.097046 2.158877 22 H 2.963185 2.174061 1.094949 2.186296 3.281289 23 H 3.490049 2.158876 1.097046 2.188154 3.272161 16 17 18 19 20 16 H 0.000000 17 H 2.562639 0.000000 18 H 4.281534 2.462498 0.000000 19 H 4.777430 4.281533 2.562640 0.000000 20 H 4.207821 4.443379 3.746393 2.575161 0.000000 21 H 4.163059 4.985568 4.375158 2.499135 1.747981 22 H 2.575140 3.746387 4.443392 4.207832 2.318067 23 H 2.499137 4.375158 4.985568 4.163052 2.904167 21 22 23 21 H 0.000000 22 H 2.904168 0.000000 23 H 2.320359 1.747983 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 0.382771 -0.788197 -0.762910 2 8 0 1.658553 -1.151394 -0.301561 3 6 0 2.359969 -0.000007 0.120102 4 6 0 0.382760 0.788205 -0.762878 5 1 0 2.521176 -0.000029 1.214030 6 1 0 3.360856 0.000006 -0.346256 7 8 0 1.658544 1.151387 -0.301521 8 1 0 0.139283 1.255534 -1.727917 9 1 0 0.139287 -1.255510 -1.727952 10 6 0 -0.499844 -0.654641 1.525624 11 6 0 -0.499833 0.654633 1.525621 12 6 0 -0.791975 1.302874 0.190533 13 6 0 -2.035024 0.772415 -0.538608 14 6 0 -2.035047 -0.772394 -0.538598 15 6 0 -0.792019 -1.302884 0.190551 16 1 0 -0.693160 2.388711 0.144200 17 1 0 -0.084466 1.231243 2.348032 18 1 0 -0.084488 -1.231255 2.348038 19 1 0 -0.693209 -2.388719 0.144209 20 1 0 -2.945684 -1.159005 -0.069357 21 1 0 -2.040661 -1.160177 -1.564806 22 1 0 -2.945648 1.159062 -0.069374 23 1 0 -2.040619 1.160182 -1.564822 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0213596 1.1814450 1.0766951 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8390815787 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= 225 RedAO= T EigKep= 8.74D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 -0.000002 -0.019197 0.000000 Ang= -2.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999414 0.000004 0.034219 0.000000 Ang= 3.92 deg. 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) = -500.584934885 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0091 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 -0.020755006 0.009493934 0.005996793 2 8 0.005306914 -0.000345598 -0.000679114 3 6 0.013796942 -0.000000038 -0.000778063 4 6 -0.020738993 -0.009502109 0.005978927 5 1 -0.007136402 0.000000411 -0.002273714 6 1 -0.002832888 -0.000000015 -0.001591036 7 8 0.005310700 0.000347398 -0.000677455 8 1 0.012037813 -0.004588506 -0.002999296 9 1 0.012035719 0.004588332 -0.002997414 10 6 -0.002323943 -0.040526769 -0.003426497 11 6 -0.002321649 0.040526953 -0.003424112 12 6 0.028652895 -0.009642404 -0.012952881 13 6 -0.011897472 0.005905975 0.006541524 14 6 -0.011898707 -0.005906651 0.006542010 15 6 0.028671291 0.009649174 -0.012967774 16 1 -0.007620372 0.001870836 0.007899911 17 1 -0.005700180 0.002255124 0.000503403 18 1 -0.005700522 -0.002254554 0.000503117 19 1 -0.007619989 -0.001871503 0.007899192 20 1 -0.000005077 0.000670749 0.000724222 21 1 0.000372459 -0.000406139 0.000726836 22 1 -0.000005378 -0.000670687 0.000724384 23 1 0.000371844 0.000406087 0.000727038 ------------------------------------------------------------------- Cartesian Forces: Max 0.040526953 RMS 0.010786382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031020964 RMS 0.004112972 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 ITU= 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00588 0.01113 0.01290 0.02155 Eigenvalues --- 0.02181 0.02404 0.02526 0.03301 0.03835 Eigenvalues --- 0.04051 0.04168 0.04890 0.04977 0.05237 Eigenvalues --- 0.05296 0.06008 0.06126 0.06434 0.06713 Eigenvalues --- 0.06909 0.07163 0.07969 0.07994 0.08045 Eigenvalues --- 0.08072 0.09040 0.09572 0.10501 0.10889 Eigenvalues --- 0.11842 0.11896 0.12218 0.12587 0.12663 Eigenvalues --- 0.15005 0.15446 0.17172 0.19333 0.19528 Eigenvalues --- 0.23979 0.25772 0.28521 0.31012 0.32464 Eigenvalues --- 0.32628 0.33060 0.33121 0.33961 0.34565 Eigenvalues --- 0.34903 0.34965 0.35249 0.35277 0.35648 Eigenvalues --- 0.36648 0.36824 0.37262 0.40764 0.41380 Eigenvalues --- 0.42028 0.43930 1.19454 RFO step: Lambda=-2.09889580D-02 EMin= 2.10851375D-04 Quartic linear search produced a step of -0.01618. Iteration 1 RMS(Cart)= 0.07009670 RMS(Int)= 0.00691182 Iteration 2 RMS(Cart)= 0.00779320 RMS(Int)= 0.00283506 Iteration 3 RMS(Cart)= 0.00004242 RMS(Int)= 0.00283488 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00283488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65395 0.00558 0.00067 0.08083 0.08186 2.73582 R2 2.97897 -0.00689 -0.00121 0.11082 0.10806 3.08703 R3 2.07782 -0.00138 -0.00032 -0.00788 -0.00820 2.06962 R4 3.02009 0.00081 0.00418 -0.23833 -0.23510 2.78499 R5 2.66945 -0.00048 0.00119 0.08936 0.08937 2.75883 R6 2.08955 -0.00292 0.00006 0.02440 0.02445 2.11401 R7 2.08664 -0.00203 0.00002 0.01637 0.01639 2.10303 R8 2.66945 -0.00048 0.00119 0.08936 0.08938 2.75883 R9 2.65396 0.00559 0.00067 0.08081 0.08185 2.73580 R10 2.07782 -0.00138 -0.00032 -0.00788 -0.00820 2.06962 R11 3.01995 0.00083 0.00418 -0.23822 -0.23499 2.78495 R12 2.47417 0.03102 0.00093 0.01980 0.02336 2.49753 R13 2.85843 -0.00881 -0.00110 0.03716 0.03713 2.89556 R14 2.05396 -0.00036 -0.00003 -0.00256 -0.00259 2.05136 R15 2.85844 -0.00881 -0.00110 0.03716 0.03713 2.89557 R16 2.05396 -0.00036 -0.00003 -0.00257 -0.00260 2.05136 R17 2.90195 0.00417 -0.00007 0.02027 0.02032 2.92226 R18 2.06227 0.00086 0.00002 0.00751 0.00753 2.06981 R19 2.91927 0.00357 0.00022 0.01326 0.01385 2.93312 R20 2.06915 0.00005 0.00048 0.04576 0.04625 2.11540 R21 2.07312 -0.00052 0.00024 0.02400 0.02424 2.09736 R22 2.90194 0.00417 -0.00007 0.02026 0.02031 2.92226 R23 2.06916 0.00005 0.00048 0.04576 0.04625 2.11540 R24 2.07312 -0.00052 0.00024 0.02400 0.02425 2.09736 R25 2.06227 0.00086 0.00002 0.00751 0.00753 2.06980 A1 1.83238 0.00010 0.00046 -0.00818 -0.00806 1.82432 A2 1.96013 -0.00320 0.00022 -0.02562 -0.04109 1.91904 A3 1.96979 -0.00008 -0.00009 0.08110 0.07868 2.04847 A4 2.00979 -0.00428 0.00006 -0.16904 -0.16889 1.84089 A5 1.89867 0.00236 -0.00014 -0.00451 -0.00602 1.89265 A6 1.79668 0.00519 -0.00057 0.12909 0.12781 1.92449 A7 1.91594 0.00067 -0.00030 0.01719 0.01766 1.93360 A8 1.94731 -0.00130 -0.00008 0.01942 0.01904 1.96635 A9 1.90077 -0.00005 0.00027 0.03701 0.03803 1.93880 A10 1.90573 -0.00174 -0.00024 -0.02260 -0.02353 1.88220 A11 1.86052 0.00462 -0.00012 -0.08946 -0.08939 1.77113 A12 1.94732 -0.00130 -0.00008 0.01942 0.01904 1.96636 A13 1.90077 -0.00005 0.00027 0.03701 0.03803 1.93880 A14 1.83237 0.00010 0.00046 -0.00816 -0.00805 1.82432 A15 2.00977 -0.00427 0.00006 -0.16902 -0.16887 1.84089 A16 1.89871 0.00236 -0.00014 -0.00453 -0.00604 1.89267 A17 1.96012 -0.00320 0.00022 -0.02560 -0.04106 1.91906 A18 1.96979 -0.00008 -0.00009 0.08111 0.07869 2.04848 A19 1.79668 0.00519 -0.00057 0.12905 0.12776 1.92444 A20 1.91594 0.00067 -0.00030 0.01719 0.01766 1.93360 A21 2.01369 -0.00316 0.00012 -0.02326 -0.02477 1.98893 A22 2.13000 0.00317 -0.00015 0.02048 0.02130 2.15129 A23 2.11099 0.00012 -0.00003 0.00000 0.00072 2.11171 A24 2.01369 -0.00317 0.00012 -0.02326 -0.02477 1.98892 A25 2.12999 0.00317 -0.00015 0.02049 0.02130 2.15129 A26 2.11099 0.00012 -0.00003 0.00000 0.00072 2.11171 A27 1.81995 0.00184 0.00012 0.07361 0.07614 1.89609 A28 1.77268 0.00409 -0.00025 0.06712 0.07051 1.84318 A29 1.80138 0.00451 -0.00005 0.05663 0.05704 1.85842 A30 2.01239 -0.00365 0.00000 -0.07198 -0.08029 1.93210 A31 2.03352 -0.00305 -0.00008 -0.04654 -0.05303 1.98049 A32 1.97886 -0.00085 0.00021 -0.02509 -0.03276 1.94610 A33 1.92350 0.00012 0.00008 -0.01758 -0.01873 1.90478 A34 1.92596 -0.00005 -0.00009 0.01895 0.01933 1.94529 A35 1.90306 -0.00041 -0.00002 -0.02157 -0.02130 1.88176 A36 1.93168 0.00178 -0.00013 0.00033 -0.00004 1.93165 A37 1.93208 -0.00176 0.00009 0.00762 0.00830 1.94038 A38 1.84608 0.00028 0.00006 0.01336 0.01331 1.85938 A39 1.92351 0.00012 0.00008 -0.01758 -0.01873 1.90478 A40 1.93168 0.00178 -0.00013 0.00033 -0.00004 1.93164 A41 1.93208 -0.00176 0.00009 0.00763 0.00831 1.94038 A42 1.92596 -0.00005 -0.00009 0.01895 0.01933 1.94529 A43 1.90307 -0.00041 -0.00001 -0.02156 -0.02129 1.88177 A44 1.84607 0.00028 0.00006 0.01335 0.01330 1.85938 A45 1.81993 0.00185 0.00012 0.07364 0.07616 1.89610 A46 1.77265 0.00410 -0.00025 0.06712 0.07051 1.84317 A47 1.80138 0.00451 -0.00005 0.05662 0.05703 1.85840 A48 2.01240 -0.00365 0.00000 -0.07198 -0.08029 1.93211 A49 2.03354 -0.00305 -0.00008 -0.04654 -0.05304 1.98050 A50 1.97888 -0.00085 0.00021 -0.02509 -0.03276 1.94611 D1 0.11912 0.00060 -0.00023 0.01323 0.01226 0.13138 D2 2.31532 -0.00668 0.00033 -0.21972 -0.21544 2.09988 D3 -1.94626 -0.00227 -0.00030 -0.01934 -0.01917 -1.96543 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 2.16493 -0.00675 0.00069 -0.14702 -0.14128 2.02365 D6 -2.11283 -0.00118 -0.00008 -0.08851 -0.08534 -2.19817 D7 -2.16494 0.00675 -0.00069 0.14706 0.14131 -2.02362 D8 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D9 2.00541 0.00557 -0.00077 0.05856 0.05598 2.06139 D10 2.11282 0.00118 0.00008 0.08849 0.08532 2.19814 D11 -2.00544 -0.00557 0.00077 -0.05852 -0.05595 -2.06139 D12 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D13 1.04219 0.00016 0.00057 0.04715 0.04695 1.08913 D14 3.13914 -0.00146 0.00051 0.02392 0.02322 -3.12082 D15 -1.09060 0.00074 0.00063 0.04169 0.04068 -1.04992 D16 -0.98405 -0.00142 0.00014 0.01264 0.01272 -0.97133 D17 1.11290 -0.00304 0.00008 -0.01059 -0.01101 1.10190 D18 -3.11684 -0.00084 0.00020 0.00717 0.00646 -3.11038 D19 -3.12388 -0.00046 0.00044 0.14060 0.14505 -2.97882 D20 -1.02692 -0.00208 0.00038 0.11737 0.12133 -0.90560 D21 1.02652 0.00012 0.00050 0.13514 0.13879 1.16531 D22 1.96120 -0.00453 0.00013 0.00243 0.00281 1.96401 D23 -2.27303 0.00034 0.00010 -0.07281 -0.07241 -2.34544 D24 -0.19947 -0.00076 0.00044 -0.01957 -0.01757 -0.21704 D25 0.19948 0.00076 -0.00044 0.01956 0.01756 0.21704 D26 -1.96119 0.00453 -0.00013 -0.00243 -0.00281 -1.96401 D27 2.27304 -0.00034 -0.00010 0.07280 0.07240 2.34544 D28 -0.11913 -0.00060 0.00023 -0.01321 -0.01225 -0.13138 D29 -2.31529 0.00668 -0.00033 0.21969 0.21541 -2.09989 D30 1.94629 0.00227 0.00030 0.01934 0.01917 1.96546 D31 0.98407 0.00142 -0.00014 -0.01261 -0.01270 0.97137 D32 -1.11289 0.00304 -0.00008 0.01062 0.01104 -1.10186 D33 3.11685 0.00084 -0.00020 -0.00715 -0.00644 3.11042 D34 -1.04219 -0.00015 -0.00057 -0.04714 -0.04694 -1.08912 D35 -3.13915 0.00146 -0.00051 -0.02391 -0.02320 3.12084 D36 1.09060 -0.00074 -0.00063 -0.04168 -0.04067 1.04993 D37 3.12388 0.00046 -0.00044 -0.14059 -0.14505 2.97884 D38 1.02692 0.00208 -0.00038 -0.11736 -0.12131 0.90561 D39 -1.02652 -0.00012 -0.00050 -0.13513 -0.13878 -1.16530 D40 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 -2.88936 -0.00049 0.00023 0.01244 0.01211 -2.87725 D42 2.88934 0.00050 -0.00023 -0.01243 -0.01209 2.87725 D43 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D44 1.06045 -0.00242 0.00002 -0.03195 -0.03086 1.02959 D45 -0.86697 -0.00678 0.00025 -0.12395 -0.11980 -0.98677 D46 3.03238 0.00278 0.00000 0.06224 0.06052 3.09290 D47 -1.83189 -0.00340 0.00027 -0.02293 -0.02242 -1.85431 D48 2.52388 -0.00776 0.00050 -0.11493 -0.11136 2.41252 D49 0.14004 0.00181 0.00025 0.07125 0.06896 0.20900 D50 -1.06045 0.00243 -0.00002 0.03196 0.03087 -1.02958 D51 0.86700 0.00678 -0.00025 0.12394 0.11979 0.98679 D52 -3.03239 -0.00278 0.00000 -0.06222 -0.06051 -3.09290 D53 1.83187 0.00340 -0.00027 0.02294 0.02242 1.85429 D54 -2.52387 0.00776 -0.00050 0.11492 0.11135 -2.41252 D55 -0.14007 -0.00181 -0.00025 -0.07125 -0.06896 -0.20903 D56 1.13116 -0.00479 0.00025 -0.02162 -0.02106 1.11009 D57 -3.01336 -0.00250 0.00008 -0.02030 -0.02095 -3.03432 D58 -0.99290 -0.00243 0.00009 -0.00602 -0.00663 -0.99953 D59 -0.82421 -0.00789 0.00026 -0.11864 -0.11481 -0.93902 D60 1.31446 -0.00560 0.00009 -0.11732 -0.11470 1.19976 D61 -2.94827 -0.00553 0.00010 -0.10304 -0.10038 -3.04864 D62 3.05168 0.00227 0.00014 0.07011 0.06996 3.12164 D63 -1.09284 0.00457 -0.00003 0.07144 0.07007 -1.02277 D64 0.92762 0.00464 -0.00002 0.08572 0.08440 1.01201 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D66 2.13530 0.00122 -0.00014 0.01223 0.01164 2.14693 D67 -2.10676 0.00158 -0.00010 0.03360 0.03331 -2.07345 D68 -2.13529 -0.00122 0.00014 -0.01223 -0.01164 -2.14693 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.04113 0.00036 0.00005 0.02137 0.02167 2.06280 D71 2.10675 -0.00158 0.00010 -0.03360 -0.03331 2.07344 D72 -2.04114 -0.00036 -0.00005 -0.02138 -0.02167 -2.06282 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -1.13113 0.00479 -0.00025 0.02159 0.02103 -1.11010 D75 0.82420 0.00789 -0.00026 0.11864 0.11481 0.93901 D76 -3.05164 -0.00227 -0.00014 -0.07014 -0.06999 -3.12163 D77 3.01339 0.00250 -0.00008 0.02027 0.02092 3.03432 D78 -1.31446 0.00560 -0.00009 0.11732 0.11470 -1.19976 D79 1.09288 -0.00457 0.00003 -0.07145 -0.07009 1.02279 D80 0.99293 0.00242 -0.00009 0.00599 0.00660 0.99954 D81 2.94827 0.00553 -0.00010 0.10304 0.10038 3.04865 D82 -0.92758 -0.00464 0.00002 -0.08573 -0.08441 -1.01199 Item Value Threshold Converged? Maximum Force 0.031021 0.000450 NO RMS Force 0.004113 0.000300 NO Maximum Displacement 0.356240 0.001800 NO RMS Displacement 0.068606 0.001200 NO Predicted change in Energy=-1.839591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.371188 -0.816772 -0.675280 2 8 0 1.695166 -1.179936 -0.215802 3 6 0 2.431015 -0.000063 0.228897 4 6 0 0.371218 0.816811 -0.675193 5 1 0 2.619974 -0.000129 1.331506 6 1 0 3.468555 -0.000059 -0.173600 7 8 0 1.695203 1.179881 -0.215678 8 1 0 0.246121 1.109094 -1.723226 9 1 0 0.246109 -1.108940 -1.723346 10 6 0 -0.682504 -0.660861 1.522128 11 6 0 -0.682489 0.660774 1.522181 12 6 0 -0.775185 1.282998 0.125007 13 6 0 -2.033857 0.776127 -0.616722 14 6 0 -2.033880 -0.776012 -0.616780 15 6 0 -0.775232 -1.282982 0.124915 16 1 0 -0.725804 2.377164 0.130538 17 1 0 -0.387818 1.256086 2.380760 18 1 0 -0.387858 -1.256248 2.380665 19 1 0 -0.725872 -2.377145 0.130359 20 1 0 -2.971345 -1.171244 -0.149813 21 1 0 -2.002998 -1.176895 -1.651268 22 1 0 -2.971307 1.171359 -0.149729 23 1 0 -2.002950 1.177079 -1.651182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.447731 0.000000 3 C 2.393207 1.459908 0.000000 4 C 1.633584 2.439442 2.393204 0.000000 5 H 3.122681 2.154385 1.118683 3.122681 0.000000 6 H 3.242281 2.130446 1.112876 3.242278 1.727841 7 O 2.439441 2.359817 1.459909 1.447725 2.154392 8 H 2.196086 3.100276 3.132854 1.095194 4.024542 9 H 1.095194 2.092246 3.132838 2.196086 4.024527 10 C 2.441961 2.990511 3.435564 2.849924 3.373316 11 C 2.849950 3.473046 3.435578 2.441947 3.373339 12 C 2.522630 3.504972 3.454961 1.473734 3.824808 13 C 2.885307 4.229956 4.610057 2.406130 5.104538 14 C 2.406125 3.772231 4.610050 2.885307 5.104525 15 C 1.473751 2.495912 3.454955 2.522628 3.824787 16 H 3.471881 4.316712 3.953022 2.070594 4.276456 17 H 3.769908 4.124944 3.762213 3.179300 3.424299 18 H 3.179322 3.329633 3.762201 3.769886 3.424270 19 H 2.070593 2.722969 3.952994 3.471869 4.276405 20 H 3.402100 4.666985 5.540810 3.924425 5.901581 21 H 2.592103 3.966987 4.957865 3.250306 5.626152 22 H 3.924429 5.225794 5.540818 3.402101 5.901598 23 H 3.250286 4.614314 4.957862 2.592107 5.626159 6 7 8 9 10 6 H 0.000000 7 O 2.130448 0.000000 8 H 3.743747 2.092259 0.000000 9 H 3.743726 3.100264 2.218034 0.000000 10 C 4.532488 3.473008 3.811483 3.405319 0.000000 11 C 4.532499 2.990492 3.405286 3.811513 1.321635 12 C 4.443504 2.495899 2.118791 3.190739 2.395647 13 C 5.574528 3.772233 2.556075 3.158534 2.909599 14 C 5.574523 4.229948 3.158521 2.556106 2.532668 15 C 4.443505 3.504960 3.190739 2.118843 1.532266 16 H 4.830769 2.722980 2.447259 4.066254 3.341855 17 H 4.793148 3.329605 4.155260 4.779005 2.121031 18 H 4.793141 4.124907 4.778984 4.155300 1.085535 19 H 4.830750 4.316686 4.066252 2.447307 2.210098 20 H 6.545575 5.225781 4.245899 3.582164 2.880046 21 H 5.788466 4.614325 3.207718 2.251287 3.475692 22 H 6.545580 4.666983 3.582124 4.245916 3.375019 23 H 5.788460 3.966990 2.251251 3.207703 3.897627 11 12 13 14 15 11 C 0.000000 12 C 1.532270 0.000000 13 C 2.532668 1.546395 0.000000 14 C 2.909600 2.524695 1.552139 0.000000 15 C 2.395651 2.565980 2.524696 1.546391 0.000000 16 H 2.210100 1.095294 2.198345 3.494577 3.660484 17 H 1.085534 2.288929 3.453216 3.977963 3.418448 18 H 2.121032 3.418448 3.977963 3.453215 2.288926 19 H 3.341856 3.660479 3.494578 2.198347 1.095289 20 H 3.375013 3.304837 2.211140 1.119422 2.216048 21 H 3.897634 3.273187 2.210323 1.109876 2.161825 22 H 2.880046 2.216054 1.119421 2.211144 3.304839 23 H 3.475690 2.161822 1.109876 2.210319 3.273180 16 17 18 19 20 16 H 0.000000 17 H 2.536641 0.000000 18 H 4.287069 2.512334 0.000000 19 H 4.754309 4.287068 2.536640 0.000000 20 H 4.208592 4.355495 3.617311 2.564145 0.000000 21 H 4.175810 4.978498 4.344128 2.499168 1.786644 22 H 2.564137 3.617315 4.355499 4.208599 2.342603 23 H 2.499166 4.344127 4.978493 4.175802 2.950681 21 22 23 21 H 0.000000 22 H 2.950684 0.000000 23 H 2.353974 1.786647 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 0.368765 -0.816803 -0.701400 2 8 0 1.704592 -1.179910 -0.277553 3 6 0 2.452068 0.000005 0.147194 4 6 0 0.368760 0.816781 -0.701411 5 1 0 2.670512 0.000008 1.244342 6 1 0 3.478447 0.000008 -0.282967 7 8 0 1.704577 1.179907 -0.277568 8 1 0 0.215611 1.108999 -1.745731 9 1 0 0.215647 -1.109035 -1.745721 10 6 0 -0.625655 -0.660784 1.523451 11 6 0 -0.625669 0.660852 1.523426 12 6 0 -0.755794 1.282991 0.129202 13 6 0 -2.033883 0.776048 -0.578496 14 6 0 -2.033872 -0.776091 -0.578462 15 6 0 -0.755785 -1.282989 0.129261 16 1 0 -0.706308 2.377158 0.133342 17 1 0 -0.308106 1.256221 2.373762 18 1 0 -0.308090 -1.256113 2.373816 19 1 0 -0.706271 -2.377151 0.133444 20 1 0 -2.958474 -1.171315 -0.086512 21 1 0 -2.030718 -1.177034 -1.613382 22 1 0 -2.958489 1.171288 -0.086567 23 1 0 -2.030722 1.176940 -1.613435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0175861 1.1478444 1.0420417 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 671.0958735371 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= 225 RedAO= T EigKep= 8.85D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.000011 0.013789 -0.000004 Ang= 1.58 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. 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) = -500.578161487 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0097 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 0.040175343 0.052300597 -0.018510085 2 8 0.000868397 0.019342950 0.007020887 3 6 -0.014243396 -0.000000381 -0.006432202 4 6 0.040174115 -0.052300831 -0.018525562 5 1 -0.017545318 0.000001413 -0.007335793 6 1 -0.013306591 0.000001091 -0.010914753 7 8 0.000869662 -0.019342472 0.007019239 8 1 0.005909082 0.008728253 0.000043897 9 1 0.005903375 -0.008729680 0.000045397 10 6 0.008096294 -0.020112657 -0.008881440 11 6 0.008097973 0.020112102 -0.008882852 12 6 -0.016722836 0.020200558 0.025957234 13 6 -0.014867528 0.008237921 -0.002479806 14 6 -0.014873028 -0.008238112 -0.002478430 15 6 -0.016712892 -0.020198084 0.025942900 16 1 -0.006729899 0.000949482 0.005513420 17 1 -0.006592250 0.001775413 0.001307642 18 1 -0.006592079 -0.001774861 0.001306382 19 1 -0.006731416 -0.000952547 0.005514165 20 1 0.014935904 0.004234070 -0.004873989 21 1 -0.002523817 0.003732886 0.007259103 22 1 0.014935835 -0.004234222 -0.004874106 23 1 -0.002524930 -0.003732889 0.007258751 ------------------------------------------------------------------- Cartesian Forces: Max 0.052300831 RMS 0.015553817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038775611 RMS 0.007645055 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 DE= 6.77D-03 DEPred=-1.84D-02 R=-3.68D-01 Trust test=-3.68D-01 RLast= 8.97D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60388. Iteration 1 RMS(Cart)= 0.04187702 RMS(Int)= 0.00189255 Iteration 2 RMS(Cart)= 0.00193033 RMS(Int)= 0.00067718 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00067718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73582 -0.02173 -0.04943 0.00000 -0.04954 2.68628 R2 3.08703 -0.02272 -0.06525 0.00000 -0.06497 3.02206 R3 2.06962 0.00161 0.00495 0.00000 0.00495 2.07457 R4 2.78499 0.03877 0.14197 0.00000 0.14220 2.92718 R5 2.75883 -0.03005 -0.05397 0.00000 -0.05364 2.70519 R6 2.11401 -0.01019 -0.01477 0.00000 -0.01477 2.09924 R7 2.10303 -0.00846 -0.00990 0.00000 -0.00990 2.09313 R8 2.75883 -0.03005 -0.05397 0.00000 -0.05364 2.70519 R9 2.73580 -0.02173 -0.04943 0.00000 -0.04953 2.68627 R10 2.06962 0.00161 0.00495 0.00000 0.00495 2.07457 R11 2.78495 0.03878 0.14191 0.00000 0.14213 2.92708 R12 2.49753 0.01736 -0.01411 0.00000 -0.01474 2.48279 R13 2.89556 -0.00865 -0.02242 0.00000 -0.02269 2.87287 R14 2.05136 0.00022 0.00157 0.00000 0.00157 2.05293 R15 2.89557 -0.00865 -0.02242 0.00000 -0.02269 2.87288 R16 2.05136 0.00022 0.00157 0.00000 0.00157 2.05293 R17 2.92226 0.00334 -0.01227 0.00000 -0.01229 2.90997 R18 2.06981 0.00067 -0.00455 0.00000 -0.00455 2.06526 R19 2.93312 0.00423 -0.00836 0.00000 -0.00843 2.92469 R20 2.11540 -0.01604 -0.02793 0.00000 -0.02793 2.08747 R21 2.09736 -0.00818 -0.01464 0.00000 -0.01464 2.08272 R22 2.92226 0.00334 -0.01227 0.00000 -0.01229 2.90997 R23 2.11540 -0.01604 -0.02793 0.00000 -0.02793 2.08747 R24 2.09736 -0.00818 -0.01464 0.00000 -0.01464 2.08272 R25 2.06980 0.00068 -0.00455 0.00000 -0.00455 2.06525 A1 1.82432 0.00148 0.00487 0.00000 0.00500 1.82931 A2 1.91904 -0.00116 0.02481 0.00000 0.02852 1.94755 A3 2.04847 -0.00503 -0.04752 0.00000 -0.04706 2.00141 A4 1.84089 0.00240 0.10199 0.00000 0.10200 1.94289 A5 1.89265 0.00162 0.00363 0.00000 0.00400 1.89665 A6 1.92449 0.00154 -0.07718 0.00000 -0.07706 1.84743 A7 1.93360 -0.00847 -0.01067 0.00000 -0.01091 1.92269 A8 1.96635 -0.00782 -0.01150 0.00000 -0.01143 1.95492 A9 1.93880 -0.00762 -0.02296 0.00000 -0.02315 1.91565 A10 1.88220 0.01402 0.01421 0.00000 0.01440 1.89660 A11 1.77113 0.01570 0.05398 0.00000 0.05393 1.82506 A12 1.96636 -0.00782 -0.01150 0.00000 -0.01143 1.95492 A13 1.93880 -0.00762 -0.02297 0.00000 -0.02315 1.91565 A14 1.82432 0.00148 0.00486 0.00000 0.00499 1.82931 A15 1.84089 0.00240 0.10198 0.00000 0.10199 1.94288 A16 1.89267 0.00162 0.00365 0.00000 0.00401 1.89668 A17 1.91906 -0.00116 0.02480 0.00000 0.02850 1.94756 A18 2.04848 -0.00504 -0.04752 0.00000 -0.04707 2.00142 A19 1.92444 0.00155 -0.07715 0.00000 -0.07704 1.84740 A20 1.93360 -0.00847 -0.01066 0.00000 -0.01090 1.92270 A21 1.98893 0.00001 0.01496 0.00000 0.01536 2.00428 A22 2.15129 0.00098 -0.01286 0.00000 -0.01309 2.13820 A23 2.11171 -0.00021 -0.00043 0.00000 -0.00062 2.11109 A24 1.98892 0.00001 0.01496 0.00000 0.01536 2.00428 A25 2.15129 0.00098 -0.01286 0.00000 -0.01310 2.13820 A26 2.11171 -0.00021 -0.00043 0.00000 -0.00062 2.11109 A27 1.89609 -0.00069 -0.04598 0.00000 -0.04664 1.84945 A28 1.84318 -0.00006 -0.04258 0.00000 -0.04355 1.79963 A29 1.85842 0.00490 -0.03444 0.00000 -0.03458 1.82384 A30 1.93210 -0.00155 0.04849 0.00000 0.05059 1.98269 A31 1.98049 -0.00202 0.03203 0.00000 0.03359 2.01409 A32 1.94610 -0.00018 0.01978 0.00000 0.02172 1.96782 A33 1.90478 0.00072 0.01131 0.00000 0.01161 1.91639 A34 1.94529 -0.00297 -0.01167 0.00000 -0.01179 1.93351 A35 1.88176 0.00220 0.01286 0.00000 0.01279 1.89455 A36 1.93165 0.00113 0.00002 0.00000 0.00006 1.93171 A37 1.94038 -0.00111 -0.00501 0.00000 -0.00514 1.93524 A38 1.85938 -0.00002 -0.00804 0.00000 -0.00801 1.85138 A39 1.90478 0.00072 0.01131 0.00000 0.01161 1.91639 A40 1.93164 0.00113 0.00002 0.00000 0.00006 1.93170 A41 1.94038 -0.00111 -0.00502 0.00000 -0.00514 1.93524 A42 1.94529 -0.00297 -0.01167 0.00000 -0.01178 1.93350 A43 1.88177 0.00220 0.01286 0.00000 0.01279 1.89456 A44 1.85938 -0.00002 -0.00803 0.00000 -0.00801 1.85137 A45 1.89610 -0.00069 -0.04599 0.00000 -0.04665 1.84944 A46 1.84317 -0.00005 -0.04258 0.00000 -0.04356 1.79961 A47 1.85840 0.00490 -0.03444 0.00000 -0.03458 1.82383 A48 1.93211 -0.00155 0.04849 0.00000 0.05059 1.98270 A49 1.98050 -0.00202 0.03203 0.00000 0.03360 2.01410 A50 1.94611 -0.00018 0.01978 0.00000 0.02172 1.96783 D1 0.13138 -0.00089 -0.00740 0.00000 -0.00723 0.12415 D2 2.09988 0.00211 0.13010 0.00000 0.12916 2.22904 D3 -1.96543 -0.00104 0.01158 0.00000 0.01144 -1.95399 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.02365 0.00036 0.08531 0.00000 0.08432 2.10797 D6 -2.19817 0.00422 0.05154 0.00000 0.05083 -2.14734 D7 -2.02362 -0.00036 -0.08534 0.00000 -0.08435 -2.10797 D8 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 D9 2.06139 0.00386 -0.03380 0.00000 -0.03352 2.02787 D10 2.19814 -0.00422 -0.05152 0.00000 -0.05082 2.14733 D11 -2.06139 -0.00386 0.03379 0.00000 0.03350 -2.02789 D12 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D13 1.08913 0.00047 -0.02835 0.00000 -0.02814 1.06099 D14 -3.12082 -0.00171 -0.01402 0.00000 -0.01367 -3.13449 D15 -1.04992 0.00040 -0.02457 0.00000 -0.02413 -1.07405 D16 -0.97133 0.00060 -0.00768 0.00000 -0.00768 -0.97901 D17 1.10190 -0.00158 0.00665 0.00000 0.00680 1.10869 D18 -3.11038 0.00053 -0.00390 0.00000 -0.00367 -3.11405 D19 -2.97882 -0.00402 -0.08760 0.00000 -0.08867 -3.06749 D20 -0.90560 -0.00620 -0.07327 0.00000 -0.07419 -0.97979 D21 1.16531 -0.00409 -0.08381 0.00000 -0.08466 1.08066 D22 1.96401 -0.00563 -0.00170 0.00000 -0.00175 1.96226 D23 -2.34544 0.00442 0.04372 0.00000 0.04365 -2.30179 D24 -0.21704 -0.00055 0.01061 0.00000 0.01024 -0.20680 D25 0.21704 0.00055 -0.01061 0.00000 -0.01023 0.20681 D26 -1.96401 0.00563 0.00170 0.00000 0.00176 -1.96225 D27 2.34544 -0.00442 -0.04372 0.00000 -0.04365 2.30179 D28 -0.13138 0.00089 0.00740 0.00000 0.00722 -0.12416 D29 -2.09989 -0.00211 -0.13008 0.00000 -0.12915 -2.22903 D30 1.96546 0.00104 -0.01158 0.00000 -0.01144 1.95402 D31 0.97137 -0.00060 0.00767 0.00000 0.00767 0.97903 D32 -1.10186 0.00158 -0.00666 0.00000 -0.00681 -1.10867 D33 3.11042 -0.00053 0.00389 0.00000 0.00366 3.11407 D34 -1.08912 -0.00047 0.02834 0.00000 0.02814 -1.06099 D35 3.12084 0.00171 0.01401 0.00000 0.01366 3.13449 D36 1.04993 -0.00040 0.02456 0.00000 0.02413 1.07405 D37 2.97884 0.00402 0.08759 0.00000 0.08866 3.06750 D38 0.90561 0.00620 0.07326 0.00000 0.07418 0.97980 D39 -1.16530 0.00409 0.08381 0.00000 0.08465 -1.08065 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 D41 -2.87725 -0.00317 -0.00731 0.00000 -0.00719 -2.88443 D42 2.87725 0.00317 0.00730 0.00000 0.00718 2.88442 D43 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D44 1.02959 -0.00158 0.01863 0.00000 0.01838 1.04797 D45 -0.98677 -0.00026 0.07234 0.00000 0.07149 -0.91527 D46 3.09290 0.00285 -0.03655 0.00000 -0.03618 3.05672 D47 -1.85431 -0.00487 0.01354 0.00000 0.01347 -1.84084 D48 2.41252 -0.00355 0.06725 0.00000 0.06658 2.47910 D49 0.20900 -0.00044 -0.04164 0.00000 -0.04109 0.16791 D50 -1.02958 0.00158 -0.01864 0.00000 -0.01839 -1.04797 D51 0.98679 0.00026 -0.07234 0.00000 -0.07149 0.91530 D52 -3.09290 -0.00285 0.03654 0.00000 0.03617 -3.05673 D53 1.85429 0.00487 -0.01354 0.00000 -0.01347 1.84082 D54 -2.41252 0.00355 -0.06724 0.00000 -0.06658 -2.47910 D55 -0.20903 0.00045 0.04164 0.00000 0.04109 -0.16794 D56 1.11009 -0.00220 0.01272 0.00000 0.01265 1.12275 D57 -3.03432 -0.00225 0.01265 0.00000 0.01282 -3.02150 D58 -0.99953 -0.00260 0.00400 0.00000 0.00416 -0.99537 D59 -0.93902 -0.00057 0.06933 0.00000 0.06856 -0.87046 D60 1.19976 -0.00061 0.06927 0.00000 0.06872 1.26848 D61 -3.04864 -0.00096 0.06062 0.00000 0.06007 -2.98858 D62 3.12164 0.00347 -0.04225 0.00000 -0.04220 3.07944 D63 -1.02277 0.00343 -0.04231 0.00000 -0.04203 -1.06480 D64 1.01201 0.00308 -0.05096 0.00000 -0.05069 0.96132 D65 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.14693 -0.00249 -0.00703 0.00000 -0.00693 2.14000 D67 -2.07345 -0.00249 -0.02011 0.00000 -0.02007 -2.09352 D68 -2.14693 0.00249 0.00703 0.00000 0.00693 -2.14000 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.06280 0.00000 -0.01308 0.00000 -0.01314 2.04966 D71 2.07344 0.00249 0.02012 0.00000 0.02008 2.09352 D72 -2.06282 0.00000 0.01309 0.00000 0.01315 -2.04967 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -1.11010 0.00220 -0.01270 0.00000 -0.01263 -1.12274 D75 0.93901 0.00057 -0.06933 0.00000 -0.06855 0.87045 D76 -3.12163 -0.00347 0.04226 0.00000 0.04221 -3.07941 D77 3.03432 0.00225 -0.01264 0.00000 -0.01280 3.02151 D78 -1.19976 0.00061 -0.06927 0.00000 -0.06872 -1.26848 D79 1.02279 -0.00343 0.04233 0.00000 0.04204 1.06484 D80 0.99954 0.00260 -0.00399 0.00000 -0.00415 0.99539 D81 3.04865 0.00096 -0.06062 0.00000 -0.06007 2.98858 D82 -1.01199 -0.00308 0.05098 0.00000 0.05070 -0.96129 Item Value Threshold Converged? Maximum Force 0.038776 0.000450 NO RMS Force 0.007645 0.000300 NO Maximum Displacement 0.213091 0.001800 NO RMS Displacement 0.041731 0.001200 NO Predicted change in Energy=-5.302177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389890 -0.799580 -0.702240 2 8 0 1.669363 -1.163029 -0.200679 3 6 0 2.370128 -0.000053 0.252837 4 6 0 0.389906 0.799625 -0.702151 5 1 0 2.507211 -0.000119 1.355215 6 1 0 3.399579 -0.000042 -0.155935 7 8 0 1.669387 1.162985 -0.200553 8 1 0 0.223375 1.198802 -1.711172 9 1 0 0.223353 -1.198655 -1.711300 10 6 0 -0.633015 -0.656968 1.520224 11 6 0 -0.632993 0.656867 1.520274 12 6 0 -0.803842 1.295483 0.151267 13 6 0 -2.027912 0.773897 -0.623889 14 6 0 -2.027946 -0.773782 -0.623942 15 6 0 -0.803907 -1.295481 0.151180 16 1 0 -0.722297 2.385092 0.128828 17 1 0 -0.292034 1.240687 2.370619 18 1 0 -0.292082 -1.240865 2.370528 19 1 0 -0.722389 -2.385087 0.128651 20 1 0 -2.964280 -1.163852 -0.186492 21 1 0 -1.984940 -1.166580 -1.652799 22 1 0 -2.964226 1.163984 -0.186414 23 1 0 -1.984879 1.166760 -1.652721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421517 0.000000 3 C 2.339392 1.431524 0.000000 4 C 1.599205 2.395933 2.339395 0.000000 5 H 3.058645 2.115456 1.110869 3.058648 0.000000 6 H 3.161635 2.085231 1.107638 3.161637 1.754962 7 O 2.395926 2.326014 1.431523 1.421515 2.115460 8 H 2.244817 3.154476 3.146925 1.097815 4.007000 9 H 1.097814 2.091456 3.146922 2.244826 4.006995 10 C 2.450719 2.918656 3.325158 2.847277 3.212429 11 C 2.847297 3.402138 3.325158 2.450689 3.212438 12 C 2.557882 3.504981 3.429696 1.548945 3.753817 13 C 2.885782 4.195311 4.550868 2.419221 5.008322 14 C 2.419242 3.741759 4.550874 2.885782 5.008320 15 C 1.548998 2.501682 3.429717 2.557896 3.753819 16 H 3.474158 4.291594 3.907351 2.107423 4.197973 17 H 3.751023 4.029455 3.620987 3.178285 3.225898 18 H 3.178321 3.234877 3.620993 3.751009 3.225888 19 H 2.107458 2.705986 3.907361 3.474165 4.197958 20 H 3.413085 4.633665 5.477531 3.920678 5.802444 21 H 2.584196 3.932251 4.894778 3.226389 5.530660 22 H 3.920683 5.185107 5.477523 3.413055 5.802446 23 H 3.226365 4.570538 4.894761 2.584177 5.530656 6 7 8 9 10 6 H 0.000000 7 O 2.085230 0.000000 8 H 3.734202 2.091460 0.000000 9 H 3.734199 3.154475 2.397457 0.000000 10 C 4.416206 3.402111 3.823508 3.386671 0.000000 11 C 4.416202 2.918622 3.386636 3.823527 1.313835 12 C 4.409252 2.501638 2.129131 3.277958 2.390668 13 C 5.502328 3.741741 2.535946 3.184591 2.930927 14 C 5.502339 4.195307 3.184589 2.535984 2.560650 15 C 4.409282 3.504990 3.277973 2.129195 1.520258 16 H 4.770725 2.705955 2.384781 4.138064 3.346354 17 H 4.642293 3.234832 4.114416 4.783103 2.107257 18 H 4.642307 4.029431 4.783090 4.114459 1.086364 19 H 4.770749 4.291595 4.138077 2.384842 2.220554 20 H 6.469474 5.185098 4.250639 3.533732 2.933361 21 H 5.709156 4.570558 3.236525 2.209301 3.486472 22 H 6.469459 4.633635 3.533680 4.250647 3.415117 23 H 5.709131 3.932234 2.209259 3.236496 3.901422 11 12 13 14 15 11 C 0.000000 12 C 1.520263 0.000000 13 C 2.560650 1.539892 0.000000 14 C 2.930924 2.526112 1.547679 0.000000 15 C 2.390667 2.590964 2.526113 1.539889 0.000000 16 H 2.220554 1.092887 2.206165 3.499982 3.681545 17 H 1.086363 2.278261 3.492598 4.004856 3.408822 18 H 2.107258 3.408824 4.004860 3.492599 2.278257 19 H 3.346355 3.681541 3.499984 2.206169 1.092884 20 H 3.415109 3.290882 2.196127 1.104644 2.190562 21 H 3.901425 3.272828 2.196806 1.102128 2.160046 22 H 2.933360 2.190566 1.104643 2.196130 3.290883 23 H 3.486471 2.160044 1.102129 2.196803 3.272825 16 17 18 19 20 16 H 0.000000 17 H 2.553511 0.000000 18 H 4.284609 2.481551 0.000000 19 H 4.770180 4.284607 2.553511 0.000000 20 H 4.209622 4.411521 3.699314 2.572316 0.000000 21 H 4.169273 4.984853 4.365599 2.500472 1.763285 22 H 2.572300 3.699312 4.411531 4.209632 2.327836 23 H 2.500472 4.365599 4.984852 4.169266 2.922466 21 22 23 21 H 0.000000 22 H 2.922467 0.000000 23 H 2.333340 1.763288 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 0.376875 -0.799605 -0.738221 2 8 0 1.677007 -1.163010 -0.292907 3 6 0 2.396859 -0.000002 0.129569 4 6 0 0.376866 0.799599 -0.738208 5 1 0 2.581877 -0.000013 1.224921 6 1 0 3.407507 0.000006 -0.323700 7 8 0 1.676995 1.163004 -0.292891 8 1 0 0.166491 1.198726 -1.739027 9 1 0 0.166507 -1.198731 -1.739041 10 6 0 -0.548156 -0.656904 1.526724 11 6 0 -0.548156 0.656931 1.526711 12 6 0 -0.778544 1.295479 0.166425 13 6 0 -2.035239 0.773837 -0.554598 14 6 0 -2.035248 -0.773843 -0.554577 15 6 0 -0.778566 -1.295485 0.166463 16 1 0 -0.698076 2.385089 0.140401 17 1 0 -0.170455 1.240797 2.361354 18 1 0 -0.170462 -1.240755 2.361381 19 1 0 -0.698089 -2.385091 0.140452 20 1 0 -2.951611 -1.163906 -0.076698 21 1 0 -2.037136 -1.166689 -1.584312 22 1 0 -2.951595 1.163929 -0.076732 23 1 0 -2.037113 1.166651 -1.584345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0183547 1.1676639 1.0627416 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.3559535820 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= 225 RedAO= T EigKep= 8.89D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000005 0.005275 -0.000002 Ang= 0.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000006 -0.008517 0.000002 Ang= -0.98 deg. 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) = -500.589148327 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0094 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 0.000174363 0.025444289 -0.000835236 2 8 0.003211216 0.008624921 0.002322082 3 6 0.001661081 -0.000000093 -0.004098702 4 6 0.000186296 -0.025450623 -0.000854293 5 1 -0.011294115 0.000000816 -0.004583369 6 1 -0.007201430 0.000000417 -0.005275483 7 8 0.003214220 -0.008623637 0.002322454 8 1 0.009925558 0.000465366 -0.001488547 9 1 0.009922279 -0.000465944 -0.001486796 10 6 0.001583080 -0.032685920 -0.005687287 11 6 0.001585110 0.032685769 -0.005686483 12 6 0.014908358 0.000273962 -0.000367197 13 6 -0.013288690 0.007066737 0.003187676 14 6 -0.013291727 -0.007067215 0.003188493 15 6 0.014925987 -0.000267700 -0.000383662 16 1 -0.007435396 0.001401283 0.007024613 17 1 -0.006029463 0.002037005 0.000874600 18 1 -0.006029618 -0.002036426 0.000873936 19 1 -0.007435743 -0.001402889 0.007024503 20 1 0.006179318 0.002164090 -0.001455277 21 1 -0.000824479 0.001242048 0.003419608 22 1 0.006179101 -0.002164198 -0.001455216 23 1 -0.000825306 -0.001242059 0.003419583 ------------------------------------------------------------------- Cartesian Forces: Max 0.032685920 RMS 0.008899905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025341792 RMS 0.004337704 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.00754 0.01122 0.01309 0.02156 Eigenvalues --- 0.02221 0.02439 0.02547 0.02707 0.03320 Eigenvalues --- 0.04021 0.04352 0.04962 0.05196 0.05260 Eigenvalues --- 0.05525 0.05822 0.05827 0.06761 0.06862 Eigenvalues --- 0.06907 0.06913 0.07752 0.07889 0.07987 Eigenvalues --- 0.07994 0.08797 0.09126 0.09355 0.10891 Eigenvalues --- 0.11728 0.11896 0.12119 0.12450 0.12565 Eigenvalues --- 0.14963 0.15444 0.17332 0.19412 0.19889 Eigenvalues --- 0.25743 0.28501 0.28659 0.31009 0.32464 Eigenvalues --- 0.32704 0.33060 0.33132 0.33965 0.34648 Eigenvalues --- 0.34903 0.34961 0.35265 0.35277 0.35999 Eigenvalues --- 0.36658 0.36824 0.37438 0.39315 0.40621 Eigenvalues --- 0.41405 0.43908 0.81482 RFO step: Lambda=-2.92606219D-02 EMin= 5.93493314D-03 Quartic linear search produced a step of -0.00180. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.07267298 RMS(Int)= 0.00193817 Iteration 2 RMS(Cart)= 0.00224167 RMS(Int)= 0.00103215 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00103214 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68628 -0.00631 -0.00006 -0.03319 -0.03323 2.65305 R2 3.02206 -0.01376 -0.00008 -0.01151 -0.01162 3.01043 R3 2.07457 0.00003 0.00001 0.01025 0.01026 2.08483 R4 2.92718 0.01118 0.00017 0.15971 0.15984 3.08702 R5 2.70519 -0.01341 -0.00006 -0.06826 -0.06838 2.63681 R6 2.09924 -0.00594 -0.00002 0.00014 0.00013 2.09936 R7 2.09313 -0.00475 -0.00001 0.00645 0.00644 2.09958 R8 2.70519 -0.01341 -0.00006 -0.06827 -0.06839 2.63679 R9 2.68627 -0.00630 -0.00006 -0.03317 -0.03321 2.65306 R10 2.07457 0.00003 0.00001 0.01026 0.01026 2.08483 R11 2.92708 0.01120 0.00017 0.15991 0.16004 3.08713 R12 2.48279 0.02534 -0.00002 0.08018 0.08026 2.56304 R13 2.87287 -0.00877 -0.00003 0.02923 0.02925 2.90212 R14 2.05293 -0.00011 0.00000 0.00096 0.00096 2.05389 R15 2.87288 -0.00877 -0.00003 0.02924 0.02925 2.90213 R16 2.05293 -0.00011 0.00000 0.00096 0.00096 2.05389 R17 2.90997 0.00369 -0.00001 0.01346 0.01345 2.92343 R18 2.06526 0.00070 -0.00001 0.00197 0.00196 2.06722 R19 2.92469 0.00358 -0.00001 0.01762 0.01763 2.94232 R20 2.08747 -0.00658 -0.00003 -0.01628 -0.01632 2.07116 R21 2.08272 -0.00367 -0.00002 -0.00898 -0.00900 2.07372 R22 2.90997 0.00369 -0.00001 0.01347 0.01346 2.92343 R23 2.08747 -0.00658 -0.00003 -0.01629 -0.01632 2.07116 R24 2.08272 -0.00367 -0.00002 -0.00898 -0.00900 2.07372 R25 2.06525 0.00070 -0.00001 0.00197 0.00196 2.06721 A1 1.82931 0.00054 0.00001 -0.02338 -0.02346 1.80586 A2 1.94755 -0.00276 0.00002 -0.05230 -0.05497 1.89259 A3 2.00141 -0.00235 -0.00006 0.03255 0.03248 2.03389 A4 1.94289 -0.00184 0.00012 -0.02693 -0.02778 1.91512 A5 1.89665 0.00241 0.00000 -0.01069 -0.01090 1.88575 A6 1.84743 0.00391 -0.00009 0.07744 0.07788 1.92531 A7 1.92269 -0.00303 -0.00001 0.03685 0.03695 1.95964 A8 1.95492 -0.00390 -0.00001 -0.00873 -0.00956 1.94536 A9 1.91565 -0.00314 -0.00003 0.01629 0.01667 1.93232 A10 1.89660 0.00483 0.00002 -0.02469 -0.02461 1.87200 A11 1.82506 0.00911 0.00006 0.01252 0.01258 1.83765 A12 1.95492 -0.00390 -0.00001 -0.00873 -0.00956 1.94537 A13 1.91565 -0.00314 -0.00003 0.01630 0.01667 1.93232 A14 1.82931 0.00054 0.00001 -0.02337 -0.02345 1.80586 A15 1.94288 -0.00184 0.00012 -0.02692 -0.02777 1.91511 A16 1.89668 0.00241 0.00000 -0.01073 -0.01094 1.88574 A17 1.94756 -0.00276 0.00002 -0.05230 -0.05496 1.89260 A18 2.00142 -0.00235 -0.00006 0.03256 0.03249 2.03390 A19 1.84740 0.00392 -0.00009 0.07745 0.07789 1.92530 A20 1.92270 -0.00303 -0.00001 0.03684 0.03694 1.95963 A21 2.00428 -0.00215 0.00002 -0.01406 -0.01476 1.98952 A22 2.13820 0.00232 -0.00001 0.02938 0.02960 2.16780 A23 2.11109 0.00015 0.00000 -0.00752 -0.00747 2.10362 A24 2.00428 -0.00215 0.00002 -0.01407 -0.01477 1.98950 A25 2.13820 0.00232 -0.00001 0.02939 0.02961 2.16781 A26 2.11109 0.00015 0.00000 -0.00751 -0.00746 2.10363 A27 1.84945 0.00089 -0.00005 0.03249 0.03425 1.88370 A28 1.79963 0.00265 -0.00005 0.06545 0.06604 1.86567 A29 1.82384 0.00486 -0.00004 0.04199 0.04261 1.86645 A30 1.98269 -0.00304 0.00005 -0.06162 -0.06449 1.91820 A31 2.01409 -0.00282 0.00003 -0.02910 -0.03260 1.98148 A32 1.96782 -0.00080 0.00002 -0.02030 -0.02484 1.94298 A33 1.91639 0.00013 0.00001 0.00085 0.00000 1.91638 A34 1.93351 -0.00113 -0.00001 0.00570 0.00594 1.93945 A35 1.89455 0.00069 0.00002 -0.00733 -0.00706 1.88750 A36 1.93171 0.00180 0.00000 -0.00204 -0.00150 1.93021 A37 1.93524 -0.00165 -0.00001 -0.00232 -0.00240 1.93284 A38 1.85138 0.00012 -0.00001 0.00516 0.00502 1.85640 A39 1.91639 0.00013 0.00001 0.00086 0.00001 1.91640 A40 1.93170 0.00180 0.00000 -0.00205 -0.00151 1.93019 A41 1.93524 -0.00165 -0.00001 -0.00231 -0.00239 1.93285 A42 1.93350 -0.00113 -0.00001 0.00570 0.00595 1.93945 A43 1.89456 0.00069 0.00002 -0.00734 -0.00707 1.88749 A44 1.85137 0.00012 -0.00001 0.00516 0.00502 1.85640 A45 1.84944 0.00089 -0.00005 0.03252 0.03428 1.88372 A46 1.79961 0.00265 -0.00005 0.06547 0.06606 1.86567 A47 1.82383 0.00486 -0.00004 0.04195 0.04258 1.86641 A48 1.98270 -0.00304 0.00005 -0.06163 -0.06450 1.91820 A49 2.01410 -0.00282 0.00003 -0.02910 -0.03260 1.98150 A50 1.96783 -0.00080 0.00002 -0.02030 -0.02484 1.94299 D1 0.12415 0.00009 -0.00001 -0.00421 -0.00471 0.11945 D2 2.22904 -0.00329 0.00016 -0.07934 -0.07682 2.15222 D3 -1.95399 -0.00194 0.00001 0.00654 0.00698 -1.94701 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 2.10797 -0.00398 0.00010 -0.09170 -0.09116 2.01681 D6 -2.14734 0.00118 0.00006 -0.01937 -0.01924 -2.16658 D7 -2.10797 0.00398 -0.00010 0.09169 0.09116 -2.01681 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.02787 0.00516 -0.00004 0.07233 0.07193 2.09980 D10 2.14733 -0.00118 -0.00006 0.01935 0.01922 2.16655 D11 -2.02789 -0.00516 0.00004 -0.07233 -0.07193 -2.09981 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 1.06099 0.00023 -0.00003 -0.02038 -0.02113 1.03987 D14 -3.13449 -0.00159 -0.00002 -0.04554 -0.04619 3.10251 D15 -1.07405 0.00059 -0.00003 -0.02387 -0.02398 -1.09803 D16 -0.97901 -0.00067 -0.00001 -0.00352 -0.00359 -0.98260 D17 1.10869 -0.00248 0.00001 -0.02868 -0.02865 1.08004 D18 -3.11405 -0.00031 -0.00001 -0.00702 -0.00644 -3.12049 D19 -3.06749 -0.00191 -0.00010 -0.00894 -0.00853 -3.07601 D20 -0.97979 -0.00373 -0.00008 -0.03410 -0.03359 -1.01338 D21 1.08066 -0.00155 -0.00010 -0.01243 -0.01138 1.06927 D22 1.96226 -0.00501 0.00000 -0.02549 -0.02506 1.93720 D23 -2.30179 0.00193 0.00005 -0.00514 -0.00487 -2.30666 D24 -0.20680 -0.00083 0.00001 0.00940 0.01013 -0.19667 D25 0.20681 0.00082 -0.00001 -0.00941 -0.01014 0.19667 D26 -1.96225 0.00501 0.00000 0.02548 0.02505 -1.93720 D27 2.30179 -0.00193 -0.00005 0.00513 0.00485 2.30665 D28 -0.12416 -0.00009 0.00001 0.00423 0.00473 -0.11943 D29 -2.22903 0.00329 -0.00015 0.07934 0.07682 -2.15221 D30 1.95402 0.00193 -0.00001 -0.00656 -0.00700 1.94702 D31 0.97903 0.00067 0.00001 0.00352 0.00359 0.98262 D32 -1.10867 0.00248 -0.00001 0.02869 0.02866 -1.08001 D33 3.11407 0.00031 0.00000 0.00702 0.00644 3.12052 D34 -1.06099 -0.00023 0.00003 0.02039 0.02114 -1.03985 D35 3.13449 0.00159 0.00002 0.04556 0.04621 -3.10248 D36 1.07405 -0.00059 0.00003 0.02388 0.02400 1.09805 D37 3.06750 0.00191 0.00010 0.00893 0.00852 3.07602 D38 0.97980 0.00373 0.00008 0.03410 0.03359 1.01339 D39 -1.08065 0.00155 0.00010 0.01242 0.01138 -1.06927 D40 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D41 -2.88443 -0.00137 -0.00001 -0.03158 -0.03222 -2.91665 D42 2.88442 0.00137 0.00001 0.03160 0.03224 2.91667 D43 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D44 1.04797 -0.00236 0.00002 -0.00089 -0.00116 1.04681 D45 -0.91527 -0.00457 0.00009 -0.06822 -0.06656 -0.98183 D46 3.05672 0.00269 -0.00004 0.05650 0.05570 3.11241 D47 -1.84084 -0.00406 0.00002 -0.03792 -0.03814 -1.87898 D48 2.47910 -0.00627 0.00008 -0.10525 -0.10354 2.37556 D49 0.16791 0.00099 -0.00005 0.01947 0.01872 0.18663 D50 -1.04797 0.00236 -0.00002 0.00092 0.00119 -1.04678 D51 0.91530 0.00456 -0.00009 0.06821 0.06655 0.98185 D52 -3.05673 -0.00269 0.00004 -0.05649 -0.05568 -3.11241 D53 1.84082 0.00407 -0.00002 0.03795 0.03817 1.87899 D54 -2.47910 0.00627 -0.00008 0.10524 0.10353 -2.37557 D55 -0.16794 -0.00099 0.00005 -0.01946 -0.01871 -0.18665 D56 1.12275 -0.00417 0.00002 -0.02158 -0.02259 1.10016 D57 -3.02150 -0.00258 0.00001 -0.01977 -0.02049 -3.04199 D58 -0.99537 -0.00266 0.00000 -0.01466 -0.01527 -1.01064 D59 -0.87046 -0.00540 0.00008 -0.07032 -0.06932 -0.93979 D60 1.26848 -0.00380 0.00008 -0.06851 -0.06722 1.20126 D61 -2.98858 -0.00388 0.00007 -0.06340 -0.06201 -3.05058 D62 3.07944 0.00260 -0.00005 0.05453 0.05320 3.13264 D63 -1.06480 0.00419 -0.00005 0.05633 0.05530 -1.00951 D64 0.96132 0.00411 -0.00006 0.06144 0.06052 1.02184 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.14000 -0.00014 -0.00001 0.00639 0.00649 2.14650 D67 -2.09352 0.00011 -0.00002 0.01005 0.01028 -2.08325 D68 -2.14000 0.00014 0.00001 -0.00639 -0.00649 -2.14650 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.04966 0.00025 -0.00002 0.00366 0.00379 2.05344 D71 2.09352 -0.00011 0.00002 -0.01005 -0.01028 2.08324 D72 -2.04967 -0.00024 0.00002 -0.00366 -0.00378 -2.05345 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -1.12274 0.00417 -0.00002 0.02154 0.02254 -1.10019 D75 0.87045 0.00540 -0.00008 0.07032 0.06933 0.93978 D76 -3.07941 -0.00260 0.00005 -0.05454 -0.05321 -3.13263 D77 3.02151 0.00258 -0.00001 0.01973 0.02045 3.04196 D78 -1.26848 0.00380 -0.00008 0.06852 0.06723 -1.20125 D79 1.06484 -0.00419 0.00005 -0.05635 -0.05531 1.00953 D80 0.99539 0.00266 0.00000 0.01462 0.01523 1.01062 D81 2.98858 0.00388 -0.00007 0.06341 0.06201 3.05059 D82 -0.96129 -0.00411 0.00006 -0.06145 -0.06052 -1.02181 Item Value Threshold Converged? Maximum Force 0.025342 0.000450 NO RMS Force 0.004338 0.000300 NO Maximum Displacement 0.343006 0.001800 NO RMS Displacement 0.073419 0.001200 NO Predicted change in Energy=-1.675139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475211 -0.796508 -0.738297 2 8 0 1.744043 -1.123546 -0.234180 3 6 0 2.442841 -0.000072 0.209052 4 6 0 0.475256 0.796545 -0.738235 5 1 0 2.553389 -0.000129 1.314474 6 1 0 3.480091 -0.000085 -0.189117 7 8 0 1.744110 1.123477 -0.234077 8 1 0 0.404886 1.168992 -1.774324 9 1 0 0.404825 -1.168871 -1.774413 10 6 0 -0.705804 -0.678189 1.533903 11 6 0 -0.705804 0.678115 1.533968 12 6 0 -0.809492 1.302586 0.134759 13 6 0 -2.075555 0.778566 -0.583383 14 6 0 -2.075556 -0.778442 -0.583448 15 6 0 -0.809500 -1.302543 0.134648 16 1 0 -0.779674 2.396084 0.141225 17 1 0 -0.441106 1.289082 2.393004 18 1 0 -0.441120 -1.289236 2.392887 19 1 0 -0.779682 -2.396040 0.141014 20 1 0 -2.986007 -1.163938 -0.110471 21 1 0 -2.071957 -1.167079 -1.609686 22 1 0 -2.985999 1.164041 -0.110377 23 1 0 -2.071947 1.167279 -1.609592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403931 0.000000 3 C 2.324511 1.395337 0.000000 4 C 1.593053 2.355980 2.324509 0.000000 5 H 3.027691 2.077362 1.110935 3.027696 0.000000 6 H 3.156770 2.068347 1.111048 3.156768 1.766228 7 O 2.355990 2.247023 1.395332 1.403941 2.077362 8 H 2.222946 3.069383 3.074696 1.103245 3.939998 9 H 1.103243 2.041538 3.074693 2.222946 3.939989 10 C 2.563530 3.053884 3.482676 2.955055 3.336204 11 C 2.955080 3.517681 3.482715 2.563559 3.336246 12 C 2.611299 3.541577 3.504298 1.633637 3.794438 13 C 3.001877 4.281273 4.652971 2.555570 5.063137 14 C 2.555527 3.851029 4.652938 3.001864 5.063103 15 C 1.633581 2.586243 3.504238 2.611263 3.794376 16 H 3.541319 4.347168 4.016312 2.215135 4.269387 17 H 3.872256 4.183030 3.840405 3.299540 3.433991 18 H 3.299509 3.421092 3.840352 3.872228 3.433927 19 H 2.215050 2.851175 4.016210 3.541264 4.269281 20 H 3.536835 4.731840 5.561391 4.027148 5.836937 21 H 2.717481 4.056571 5.005308 3.332198 5.595204 22 H 4.027159 5.255633 5.561429 3.536883 5.836978 23 H 3.332210 4.658478 5.005346 2.717526 5.595243 6 7 8 9 10 6 H 0.000000 7 O 2.068344 0.000000 8 H 3.651919 2.041557 0.000000 9 H 3.651916 3.069394 2.337863 0.000000 10 C 4.577154 3.517646 3.948427 3.524091 0.000000 11 C 4.577193 3.053917 3.524115 3.948448 1.356305 12 C 4.494705 2.586310 2.266529 3.350761 2.427308 13 C 5.623785 3.851081 2.779094 3.370956 2.912259 14 C 5.623750 4.281263 3.370946 2.779051 2.523776 15 C 4.494643 3.541533 3.350730 2.266488 1.535735 16 H 4.898607 2.851292 2.564813 4.216825 3.375821 17 H 4.868787 3.421132 4.254027 4.911669 2.162932 18 H 4.868732 4.182984 4.911645 4.253998 1.086872 19 H 4.898495 4.347093 4.216773 2.564734 2.212828 20 H 6.570477 5.255621 4.439496 3.777098 2.852935 21 H 5.848515 4.658467 3.408678 2.482254 3.462302 22 H 6.570519 4.731900 3.777148 4.439502 3.361065 23 H 5.848557 4.056631 2.482305 3.408689 3.892770 11 12 13 14 15 11 C 0.000000 12 C 1.535741 0.000000 13 C 2.523784 1.547011 0.000000 14 C 2.912255 2.539570 1.557008 0.000000 15 C 2.427314 2.605129 2.539583 1.547011 0.000000 16 H 2.212828 1.093924 2.195617 3.504580 3.698754 17 H 1.086871 2.288136 3.433793 3.975594 3.457225 18 H 2.162931 3.457222 3.975597 3.433783 2.288127 19 H 3.375827 3.698751 3.504592 2.195623 1.093922 20 H 3.361051 3.298651 2.196791 1.096009 2.194648 21 H 3.892772 3.276606 2.199737 1.097368 2.157510 22 H 2.852943 2.194646 1.096008 2.196802 3.298670 23 H 3.462311 2.157513 1.097368 2.199730 3.276609 16 17 18 19 20 16 H 0.000000 17 H 2.531915 0.000000 18 H 4.331996 2.578317 0.000000 19 H 4.792125 4.331999 2.531911 0.000000 20 H 4.195833 4.331422 3.571968 2.539526 0.000000 21 H 4.175143 4.971310 4.323788 2.499054 1.755888 22 H 2.539509 3.571979 4.331433 4.195856 2.327979 23 H 2.499059 4.323801 4.971308 4.175142 2.918466 21 22 23 21 H 0.000000 22 H 2.918479 0.000000 23 H 2.334358 1.755890 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 0.488373 -0.796544 -0.744669 2 8 0 1.752740 -1.123506 -0.229407 3 6 0 2.447584 0.000021 0.219866 4 6 0 0.488368 0.796510 -0.744718 5 1 0 2.548421 0.000044 1.326215 6 1 0 3.488291 0.000013 -0.169180 7 8 0 1.752736 1.123517 -0.229461 8 1 0 0.427087 1.168882 -1.781411 9 1 0 0.427099 -1.168981 -1.781337 10 6 0 -0.712552 -0.678104 1.517064 11 6 0 -0.712595 0.678201 1.517034 12 6 0 -0.804011 1.302570 0.116925 13 6 0 -2.063704 0.778460 -0.612270 14 6 0 -2.063656 -0.778548 -0.612226 15 6 0 -0.803938 -1.302559 0.116997 16 1 0 -0.774285 2.396070 0.123576 17 1 0 -0.455469 1.289235 2.378319 18 1 0 -0.455402 -1.289082 2.378383 19 1 0 -0.774143 -2.396054 0.123701 20 1 0 -2.978213 -1.164040 -0.147234 21 1 0 -2.051033 -1.167257 -1.638365 22 1 0 -2.978278 1.163939 -0.147304 23 1 0 -2.051097 1.167101 -1.638435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0206716 1.1035291 1.0148416 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 666.0626582252 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= 225 RedAO= T EigKep= 1.01D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.000012 0.024876 -0.000007 Ang= 2.85 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. 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) = -500.588856127 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0099 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 -0.023851556 0.023628329 0.004632116 2 8 0.000943894 -0.022752752 0.003245943 3 6 0.007689400 -0.000003498 0.010432464 4 6 -0.023859863 -0.023617339 0.004633667 5 1 -0.006522359 0.000000662 -0.003301581 6 1 -0.007827799 0.000000415 -0.004555776 7 8 0.000934296 0.022752654 0.003243902 8 1 -0.002833176 0.003082140 0.005321735 9 1 -0.002834989 -0.003081764 0.005319390 10 6 0.009236143 0.011911602 -0.016239433 11 6 0.009237008 -0.011911493 -0.016247398 12 6 0.022220398 -0.005642297 0.000535441 13 6 0.003085028 -0.000969854 -0.004408116 14 6 0.003078651 0.000967497 -0.004406434 15 6 0.022211529 0.005638107 0.000535606 16 1 -0.001953389 -0.000330619 0.003160882 17 1 -0.005374219 -0.000938943 0.001247179 18 1 -0.005373695 0.000939149 0.001246926 19 1 -0.001957659 0.000328254 0.003163647 20 1 0.003304618 -0.000755521 0.001533958 21 1 -0.001428252 0.000888254 -0.000314324 22 1 0.003304102 0.000754227 0.001534258 23 1 -0.001428111 -0.000887210 -0.000314054 ------------------------------------------------------------------- Cartesian Forces: Max 0.023859863 RMS 0.009299872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030884582 RMS 0.005089634 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 DE= 2.92D-04 DEPred=-1.68D-02 R=-1.74D-02 Trust test=-1.74D-02 RLast= 5.21D-01 DXMaxT set to 1.78D-01 ITU= -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51584. Iteration 1 RMS(Cart)= 0.03808885 RMS(Int)= 0.00050910 Iteration 2 RMS(Cart)= 0.00056815 RMS(Int)= 0.00025979 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00025979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65305 0.00250 0.01714 0.00000 0.01714 2.67018 R2 3.01043 -0.00840 0.00600 0.00000 0.00600 3.01643 R3 2.08483 -0.00377 -0.00529 0.00000 -0.00529 2.07954 R4 3.08702 -0.03087 -0.08245 0.00000 -0.08244 3.00458 R5 2.63681 0.00659 0.03527 0.00000 0.03529 2.67210 R6 2.09936 -0.00393 -0.00007 0.00000 -0.00007 2.09930 R7 2.09958 -0.00567 -0.00332 0.00000 -0.00332 2.09625 R8 2.63679 0.00660 0.03528 0.00000 0.03530 2.67209 R9 2.65306 0.00249 0.01713 0.00000 0.01713 2.67019 R10 2.08483 -0.00378 -0.00529 0.00000 -0.00529 2.07954 R11 3.08713 -0.03088 -0.08256 0.00000 -0.08255 3.00458 R12 2.56304 -0.01451 -0.04140 0.00000 -0.04142 2.52163 R13 2.90212 -0.01407 -0.01509 0.00000 -0.01509 2.88702 R14 2.05389 -0.00085 -0.00049 0.00000 -0.00049 2.05340 R15 2.90213 -0.01408 -0.01509 0.00000 -0.01510 2.88704 R16 2.05389 -0.00085 -0.00049 0.00000 -0.00049 2.05339 R17 2.92343 -0.00375 -0.00694 0.00000 -0.00694 2.91649 R18 2.06722 -0.00037 -0.00101 0.00000 -0.00101 2.06621 R19 2.94232 -0.00455 -0.00909 0.00000 -0.00909 2.93322 R20 2.07116 -0.00182 0.00842 0.00000 0.00842 2.07957 R21 2.07372 -0.00003 0.00464 0.00000 0.00464 2.07837 R22 2.92343 -0.00375 -0.00694 0.00000 -0.00694 2.91648 R23 2.07116 -0.00182 0.00842 0.00000 0.00842 2.07957 R24 2.07372 -0.00003 0.00464 0.00000 0.00464 2.07836 R25 2.06721 -0.00036 -0.00101 0.00000 -0.00101 2.06620 A1 1.80586 0.00588 0.01210 0.00000 0.01212 1.81798 A2 1.89259 0.00172 0.02835 0.00000 0.02903 1.92161 A3 2.03389 -0.00945 -0.01675 0.00000 -0.01676 2.01713 A4 1.91512 0.00133 0.01433 0.00000 0.01458 1.92969 A5 1.88575 0.00189 0.00562 0.00000 0.00568 1.89143 A6 1.92531 -0.00057 -0.04017 0.00000 -0.04031 1.88500 A7 1.95964 -0.00995 -0.01906 0.00000 -0.01909 1.94055 A8 1.94536 -0.00333 0.00493 0.00000 0.00513 1.95049 A9 1.93232 -0.00426 -0.00860 0.00000 -0.00870 1.92362 A10 1.87200 0.00798 0.01269 0.00000 0.01268 1.88467 A11 1.83765 0.00673 -0.00649 0.00000 -0.00649 1.83115 A12 1.94537 -0.00333 0.00493 0.00000 0.00513 1.95050 A13 1.93232 -0.00426 -0.00860 0.00000 -0.00870 1.92362 A14 1.80586 0.00588 0.01210 0.00000 0.01212 1.81798 A15 1.91511 0.00133 0.01432 0.00000 0.01457 1.92968 A16 1.88574 0.00189 0.00565 0.00000 0.00571 1.89144 A17 1.89260 0.00172 0.02835 0.00000 0.02902 1.92162 A18 2.03390 -0.00946 -0.01676 0.00000 -0.01677 2.01714 A19 1.92530 -0.00057 -0.04018 0.00000 -0.04032 1.88498 A20 1.95963 -0.00994 -0.01905 0.00000 -0.01909 1.94055 A21 1.98952 0.00180 0.00762 0.00000 0.00780 1.99732 A22 2.16780 -0.00208 -0.01527 0.00000 -0.01533 2.15247 A23 2.10362 0.00087 0.00385 0.00000 0.00384 2.10746 A24 1.98950 0.00180 0.00762 0.00000 0.00780 1.99731 A25 2.16781 -0.00208 -0.01527 0.00000 -0.01533 2.15247 A26 2.10363 0.00087 0.00385 0.00000 0.00384 2.10747 A27 1.88370 -0.00375 -0.01767 0.00000 -0.01814 1.86556 A28 1.86567 -0.00093 -0.03406 0.00000 -0.03425 1.83142 A29 1.86645 0.00343 -0.02198 0.00000 -0.02217 1.84428 A30 1.91820 0.00247 0.03327 0.00000 0.03403 1.95223 A31 1.98148 0.00034 0.01682 0.00000 0.01772 1.99920 A32 1.94298 -0.00172 0.01281 0.00000 0.01397 1.95695 A33 1.91638 -0.00169 0.00000 0.00000 0.00022 1.91660 A34 1.93945 -0.00229 -0.00306 0.00000 -0.00313 1.93632 A35 1.88750 0.00251 0.00364 0.00000 0.00357 1.89107 A36 1.93021 0.00129 0.00077 0.00000 0.00063 1.93084 A37 1.93284 0.00031 0.00124 0.00000 0.00126 1.93410 A38 1.85640 -0.00004 -0.00259 0.00000 -0.00256 1.85384 A39 1.91640 -0.00170 0.00000 0.00000 0.00021 1.91661 A40 1.93019 0.00130 0.00078 0.00000 0.00064 1.93083 A41 1.93285 0.00031 0.00123 0.00000 0.00126 1.93410 A42 1.93945 -0.00229 -0.00307 0.00000 -0.00313 1.93631 A43 1.88749 0.00251 0.00365 0.00000 0.00358 1.89107 A44 1.85640 -0.00004 -0.00259 0.00000 -0.00256 1.85384 A45 1.88372 -0.00376 -0.01768 0.00000 -0.01815 1.86557 A46 1.86567 -0.00093 -0.03408 0.00000 -0.03426 1.83141 A47 1.86641 0.00344 -0.02196 0.00000 -0.02215 1.84425 A48 1.91820 0.00247 0.03327 0.00000 0.03404 1.95224 A49 1.98150 0.00034 0.01682 0.00000 0.01772 1.99922 A50 1.94299 -0.00172 0.01281 0.00000 0.01397 1.95696 D1 0.11945 -0.00009 0.00243 0.00000 0.00255 0.12200 D2 2.15222 0.00507 0.03963 0.00000 0.03905 2.19127 D3 -1.94701 -0.00141 -0.00360 0.00000 -0.00371 -1.95072 D4 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D5 2.01681 0.00557 0.04703 0.00000 0.04693 2.06374 D6 -2.16658 0.00682 0.00992 0.00000 0.00992 -2.15666 D7 -2.01681 -0.00557 -0.04702 0.00000 -0.04693 -2.06374 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09980 0.00124 -0.03710 0.00000 -0.03701 2.06279 D10 2.16655 -0.00682 -0.00992 0.00000 -0.00991 2.15664 D11 -2.09981 -0.00124 0.03710 0.00000 0.03701 -2.06280 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D13 1.03987 0.00416 0.01090 0.00000 0.01108 1.05094 D14 3.10251 0.00461 0.02383 0.00000 0.02400 3.12650 D15 -1.09803 0.00390 0.01237 0.00000 0.01240 -1.08563 D16 -0.98260 0.00105 0.00185 0.00000 0.00186 -0.98074 D17 1.08004 0.00150 0.01478 0.00000 0.01478 1.09483 D18 -3.12049 0.00079 0.00332 0.00000 0.00318 -3.11731 D19 -3.07601 -0.00141 0.00440 0.00000 0.00426 -3.07175 D20 -1.01338 -0.00095 0.01733 0.00000 0.01718 -0.99619 D21 1.06927 -0.00166 0.00587 0.00000 0.00558 1.07486 D22 1.93720 -0.00154 0.01292 0.00000 0.01282 1.95002 D23 -2.30666 0.00205 0.00251 0.00000 0.00246 -2.30420 D24 -0.19667 -0.00065 -0.00523 0.00000 -0.00540 -0.20207 D25 0.19667 0.00065 0.00523 0.00000 0.00541 0.20207 D26 -1.93720 0.00154 -0.01292 0.00000 -0.01281 -1.95002 D27 2.30665 -0.00205 -0.00250 0.00000 -0.00245 2.30420 D28 -0.11943 0.00009 -0.00244 0.00000 -0.00256 -0.12199 D29 -2.15221 -0.00507 -0.03963 0.00000 -0.03905 -2.19126 D30 1.94702 0.00142 0.00361 0.00000 0.00372 1.95074 D31 0.98262 -0.00105 -0.00185 0.00000 -0.00186 0.98076 D32 -1.08001 -0.00150 -0.01478 0.00000 -0.01479 -1.09480 D33 3.12052 -0.00079 -0.00332 0.00000 -0.00318 3.11733 D34 -1.03985 -0.00416 -0.01091 0.00000 -0.01108 -1.05093 D35 -3.10248 -0.00461 -0.02384 0.00000 -0.02401 -3.12649 D36 1.09805 -0.00390 -0.01238 0.00000 -0.01241 1.08565 D37 3.07602 0.00141 -0.00440 0.00000 -0.00426 3.07176 D38 1.01339 0.00095 -0.01733 0.00000 -0.01719 0.99620 D39 -1.06927 0.00167 -0.00587 0.00000 -0.00558 -1.07485 D40 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D41 -2.91665 -0.00312 0.01662 0.00000 0.01678 -2.89987 D42 2.91667 0.00311 -0.01663 0.00000 -0.01679 2.89987 D43 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D44 1.04681 -0.00089 0.00060 0.00000 0.00067 1.04748 D45 -0.98183 0.00100 0.03433 0.00000 0.03396 -0.94787 D46 3.11241 0.00108 -0.02873 0.00000 -0.02856 3.08386 D47 -1.87898 -0.00346 0.01967 0.00000 0.01973 -1.85925 D48 2.37556 -0.00156 0.05341 0.00000 0.05302 2.42858 D49 0.18663 -0.00148 -0.00966 0.00000 -0.00950 0.17713 D50 -1.04678 0.00089 -0.00061 0.00000 -0.00069 -1.04746 D51 0.98185 -0.00100 -0.03433 0.00000 -0.03396 0.94790 D52 -3.11241 -0.00108 0.02872 0.00000 0.02855 -3.08386 D53 1.87899 0.00345 -0.01969 0.00000 -0.01975 1.85924 D54 -2.37557 0.00156 -0.05340 0.00000 -0.05302 -2.42859 D55 -0.18665 0.00148 0.00965 0.00000 0.00949 -0.17716 D56 1.10016 -0.00083 0.01165 0.00000 0.01191 1.11207 D57 -3.04199 -0.00191 0.01057 0.00000 0.01075 -3.03123 D58 -1.01064 -0.00174 0.00788 0.00000 0.00803 -1.00261 D59 -0.93979 0.00285 0.03576 0.00000 0.03555 -0.90423 D60 1.20126 0.00177 0.03468 0.00000 0.03439 1.23565 D61 -3.05058 0.00194 0.03199 0.00000 0.03167 -3.01891 D62 3.13264 0.00182 -0.02744 0.00000 -0.02713 3.10551 D63 -1.00951 0.00074 -0.02852 0.00000 -0.02829 -1.03779 D64 1.02184 0.00091 -0.03122 0.00000 -0.03101 0.99083 D65 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 2.14650 -0.00318 -0.00335 0.00000 -0.00338 2.14312 D67 -2.08325 -0.00222 -0.00530 0.00000 -0.00537 -2.08861 D68 -2.14650 0.00318 0.00335 0.00000 0.00338 -2.14312 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.05344 0.00095 -0.00195 0.00000 -0.00199 2.05145 D71 2.08324 0.00222 0.00530 0.00000 0.00537 2.08861 D72 -2.05345 -0.00095 0.00195 0.00000 0.00199 -2.05146 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D74 -1.10019 0.00084 -0.01163 0.00000 -0.01189 -1.11209 D75 0.93978 -0.00285 -0.03576 0.00000 -0.03555 0.90422 D76 -3.13263 -0.00182 0.02745 0.00000 0.02714 -3.10549 D77 3.04196 0.00191 -0.01055 0.00000 -0.01073 3.03123 D78 -1.20125 -0.00177 -0.03468 0.00000 -0.03439 -1.23565 D79 1.00953 -0.00074 0.02853 0.00000 0.02829 1.03782 D80 1.01062 0.00174 -0.00786 0.00000 -0.00801 1.00261 D81 3.05059 -0.00194 -0.03199 0.00000 -0.03167 3.01892 D82 -1.02181 -0.00091 0.03122 0.00000 0.03102 -0.99080 Item Value Threshold Converged? Maximum Force 0.030885 0.000450 NO RMS Force 0.005090 0.000300 NO Maximum Displacement 0.177912 0.001800 NO RMS Displacement 0.038081 0.001200 NO Predicted change in Energy=-4.171245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430964 -0.798092 -0.719803 2 8 0 1.705318 -1.143869 -0.216784 3 6 0 2.405127 -0.000062 0.231995 4 6 0 0.430993 0.798134 -0.719728 5 1 0 2.529238 -0.000124 1.335942 6 1 0 3.438418 -0.000063 -0.171530 7 8 0 1.705363 1.143813 -0.216670 8 1 0 0.310739 1.184694 -1.743000 9 1 0 0.310698 -1.184560 -1.743109 10 6 0 -0.667623 -0.667238 1.527271 11 6 0 -0.667612 0.667150 1.527328 12 6 0 -0.806663 1.299239 0.143436 13 6 0 -2.051090 0.776157 -0.604682 14 6 0 -2.051108 -0.776038 -0.604741 15 6 0 -0.806700 -1.299217 0.143338 16 1 0 -0.749832 2.391117 0.135001 17 1 0 -0.363227 1.264120 2.382720 18 1 0 -0.363258 -1.264286 2.382617 19 1 0 -0.749883 -2.391093 0.134807 20 1 0 -2.975239 -1.163744 -0.150115 21 1 0 -2.027001 -1.166842 -1.632507 22 1 0 -2.975207 1.163862 -0.150030 23 1 0 -2.026964 1.167032 -1.632421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413000 0.000000 3 C 2.332401 1.414012 0.000000 4 C 1.596226 2.376600 2.332401 0.000000 5 H 3.043944 2.097130 1.110901 3.043948 0.000000 6 H 3.159467 2.077011 1.109289 3.159468 1.760420 7 O 2.376602 2.287683 1.414009 1.413004 2.097132 8 H 2.234464 3.113903 3.112991 1.100444 3.975602 9 H 1.100443 2.067918 3.112989 2.234469 3.975595 10 C 2.504667 2.983246 3.400684 2.898840 3.271325 11 C 2.898862 3.457241 3.400703 2.504666 3.271350 12 C 2.583737 3.522582 3.465778 1.589953 3.773413 13 C 2.941446 4.236457 4.600045 2.484845 5.034683 14 C 2.484835 3.794278 4.600032 2.941440 5.034666 15 C 1.589953 2.542451 3.465761 2.583727 3.773385 16 H 3.506569 4.318292 3.959913 2.159284 4.232327 17 H 3.809083 4.103013 3.726601 3.236219 3.325719 18 H 3.236223 3.324213 3.726579 3.809062 3.325683 19 H 2.159261 2.776183 3.959869 3.506546 4.232268 20 H 3.472818 4.681074 5.518016 3.971882 5.819076 21 H 2.647752 3.991867 4.947878 3.276588 5.561675 22 H 3.971890 5.218946 5.518030 3.472825 5.819097 23 H 3.276583 4.612399 4.947887 2.647763 5.561691 6 7 8 9 10 6 H 0.000000 7 O 2.077010 0.000000 8 H 3.695340 2.067929 0.000000 9 H 3.695337 3.113908 2.369254 0.000000 10 C 4.493397 3.457209 3.883493 3.452552 0.000000 11 C 4.493414 2.983244 3.452546 3.883513 1.334388 12 C 4.450629 2.542461 2.195529 3.313126 2.408602 13 C 5.561010 3.794293 2.653471 3.273907 2.922772 14 C 5.560998 4.236449 3.273901 2.653470 2.543884 15 C 4.450615 3.522565 3.313119 2.195542 1.527747 16 H 4.832508 2.776224 2.471266 4.175821 3.361356 17 H 4.751300 3.324209 4.181161 4.844860 2.134149 18 H 4.751280 4.102978 4.844842 4.181170 1.086610 19 H 4.832466 4.318256 4.175804 2.471259 2.217521 20 H 6.518405 5.218935 4.341670 3.651773 2.895727 21 H 5.776385 4.612403 3.317674 2.340381 3.475875 22 H 6.518418 4.681087 3.651771 4.341677 3.389869 23 H 5.776392 3.991886 2.340384 3.317665 3.898206 11 12 13 14 15 11 C 0.000000 12 C 1.527753 0.000000 13 C 2.543888 1.543338 0.000000 14 C 2.922768 2.532822 1.552195 0.000000 15 C 2.408604 2.598456 2.532828 1.543337 0.000000 16 H 2.217521 1.093389 2.201931 3.503057 3.690782 17 H 1.086609 2.283038 3.465770 3.992007 3.432521 18 H 2.134149 3.432521 3.992010 3.465766 2.283032 19 H 3.361359 3.690779 3.503064 2.201936 1.093387 20 H 3.389858 3.294720 2.196338 1.100463 2.192494 21 H 3.898208 3.274867 2.198238 1.099823 2.158768 22 H 2.895730 2.192495 1.100462 2.196345 3.294730 23 H 3.475879 2.158768 1.099824 2.198233 3.274866 16 17 18 19 20 16 H 0.000000 17 H 2.543979 0.000000 18 H 4.308502 2.528406 0.000000 19 H 4.782210 4.308503 2.543978 0.000000 20 H 4.203661 4.374059 3.639682 2.557299 0.000000 21 H 4.173047 4.979937 4.347270 2.500643 1.759731 22 H 2.557283 3.639687 4.374069 4.203677 2.327606 23 H 2.500646 4.347276 4.979935 4.173043 2.920441 21 22 23 21 H 0.000000 22 H 2.920448 0.000000 23 H 2.333874 1.759733 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 0.430814 -0.798123 -0.742465 2 8 0 1.713881 -1.143841 -0.262061 3 6 0 2.421496 0.000009 0.174194 4 6 0 0.430806 0.798102 -0.742483 5 1 0 2.565128 0.000016 1.275771 6 1 0 3.447482 0.000009 -0.247558 7 8 0 1.713872 1.143842 -0.262081 8 1 0 0.292449 1.184600 -1.763489 9 1 0 0.292464 -1.184654 -1.763458 10 6 0 -0.627828 -0.667162 1.523696 11 6 0 -0.627849 0.667225 1.523675 12 6 0 -0.791390 1.299229 0.142424 13 6 0 -2.048851 0.776075 -0.583519 14 6 0 -2.048832 -0.776121 -0.583487 15 6 0 -0.791365 -1.299226 0.142478 16 1 0 -0.734744 2.391109 0.132920 17 1 0 -0.308385 1.264253 2.373510 18 1 0 -0.308356 -1.264153 2.373555 19 1 0 -0.734681 -2.391102 0.133007 20 1 0 -2.964762 -1.163822 -0.112552 21 1 0 -2.042911 -1.166985 -1.611496 22 1 0 -2.964786 1.163784 -0.112603 23 1 0 -2.042931 1.166890 -1.611547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0181076 1.1361870 1.0397337 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 670.2184095964 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= 225 RedAO= T EigKep= 9.48D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000006 0.012306 -0.000003 Ang= 1.41 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.000006 -0.012575 0.000003 Ang= -1.44 deg. 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) = -500.593614293 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0097 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 -0.012904673 0.024117641 0.003039646 2 8 0.002077047 -0.005854697 0.002830874 3 6 0.004053328 -0.000001580 0.002466631 4 6 -0.012905909 -0.024114329 0.003033104 5 1 -0.009074878 0.000000767 -0.004042749 6 1 -0.007515275 0.000000414 -0.004899488 7 8 0.002073746 0.005855293 0.002830405 8 1 0.003656510 0.001669021 0.002155016 9 1 0.003654259 -0.001669160 0.002154572 10 6 0.005192296 -0.009814786 -0.011115620 11 6 0.005193443 0.009814695 -0.011119074 12 6 0.019862958 -0.003292967 -0.001041166 13 6 -0.004891735 0.003247486 -0.000332014 14 6 -0.004896603 -0.003249009 -0.000330715 15 6 0.019864410 0.003293061 -0.001046953 16 1 -0.004810960 0.000444971 0.005133526 17 1 -0.005708632 0.000542920 0.001056935 18 1 -0.005708425 -0.000542510 0.001056424 19 1 -0.004813336 -0.000447124 0.005134965 20 1 0.004799752 0.000740905 -0.000065408 21 1 -0.000998212 0.001058995 0.001583131 22 1 0.004799424 -0.000741525 -0.000065264 23 1 -0.000998535 -0.001058481 0.001583223 ------------------------------------------------------------------- Cartesian Forces: Max 0.024117641 RMS 0.007072131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011581194 RMS 0.003147094 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 12 ITU= 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00595 0.01112 0.01286 0.02150 0.02198 Eigenvalues --- 0.02334 0.02419 0.02570 0.03319 0.03969 Eigenvalues --- 0.04309 0.04495 0.04905 0.05186 0.05268 Eigenvalues --- 0.05654 0.05700 0.06176 0.06848 0.06931 Eigenvalues --- 0.06991 0.07158 0.07869 0.07965 0.07996 Eigenvalues --- 0.08529 0.08601 0.09158 0.10528 0.11096 Eigenvalues --- 0.11832 0.12023 0.12268 0.12486 0.15068 Eigenvalues --- 0.15456 0.17432 0.17846 0.19316 0.23927 Eigenvalues --- 0.25752 0.27997 0.28517 0.31153 0.32464 Eigenvalues --- 0.32745 0.33060 0.33150 0.33966 0.34767 Eigenvalues --- 0.34903 0.34985 0.35249 0.35277 0.35486 Eigenvalues --- 0.36603 0.36824 0.37074 0.40623 0.41362 Eigenvalues --- 0.41518 0.44825 0.69641 RFO step: Lambda=-5.01931350D-03 EMin= 5.94790471D-03 Quartic linear search produced a step of -0.00031. Iteration 1 RMS(Cart)= 0.02159069 RMS(Int)= 0.00050092 Iteration 2 RMS(Cart)= 0.00049126 RMS(Int)= 0.00020138 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00020138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67018 -0.00240 0.00000 -0.01249 -0.01250 2.65768 R2 3.01643 -0.01151 0.00000 -0.00174 -0.00168 3.01475 R3 2.07954 -0.00182 0.00000 -0.00066 -0.00066 2.07888 R4 3.00458 -0.01158 -0.00002 -0.03525 -0.03523 2.96934 R5 2.67210 -0.00444 0.00001 -0.01270 -0.01264 2.65945 R6 2.09930 -0.00503 0.00000 -0.00637 -0.00637 2.09293 R7 2.09625 -0.00522 0.00000 -0.00735 -0.00735 2.08891 R8 2.67209 -0.00444 0.00001 -0.01270 -0.01264 2.65945 R9 2.67019 -0.00240 0.00000 -0.01250 -0.01251 2.65768 R10 2.07954 -0.00182 0.00000 -0.00066 -0.00066 2.07888 R11 3.00458 -0.01158 -0.00002 -0.03530 -0.03528 2.96929 R12 2.52163 0.00480 -0.00001 -0.00827 -0.00820 2.51343 R13 2.88702 -0.01146 0.00000 0.00120 0.00123 2.88825 R14 2.05340 -0.00047 0.00000 -0.00089 -0.00089 2.05251 R15 2.88704 -0.01146 0.00000 0.00120 0.00123 2.88826 R16 2.05339 -0.00047 0.00000 -0.00089 -0.00089 2.05251 R17 2.91649 -0.00037 0.00000 0.00202 0.00195 2.91843 R18 2.06621 0.00015 0.00000 0.00108 0.00108 2.06729 R19 2.93322 -0.00054 0.00000 0.00903 0.00882 2.94204 R20 2.07957 -0.00432 0.00000 -0.01098 -0.01098 2.06859 R21 2.07837 -0.00188 0.00000 -0.00371 -0.00371 2.07466 R22 2.91648 -0.00037 0.00000 0.00202 0.00195 2.91843 R23 2.07957 -0.00432 0.00000 -0.01098 -0.01098 2.06860 R24 2.07836 -0.00188 0.00000 -0.00371 -0.00371 2.07466 R25 2.06620 0.00016 0.00000 0.00108 0.00108 2.06729 A1 1.81798 0.00299 0.00000 0.00504 0.00501 1.82299 A2 1.92161 -0.00073 0.00001 0.00303 0.00299 1.92460 A3 2.01713 -0.00575 0.00000 -0.00216 -0.00216 2.01497 A4 1.92969 -0.00027 0.00000 -0.02734 -0.02731 1.90238 A5 1.89143 0.00227 0.00000 0.00513 0.00511 1.89655 A6 1.88500 0.00163 -0.00001 0.01372 0.01371 1.89870 A7 1.94055 -0.00622 -0.00001 -0.01825 -0.01829 1.92226 A8 1.95049 -0.00371 0.00000 -0.01452 -0.01443 1.93606 A9 1.92362 -0.00363 0.00000 -0.01093 -0.01092 1.91270 A10 1.88467 0.00635 0.00000 0.02470 0.02481 1.90949 A11 1.83115 0.00799 0.00000 0.02497 0.02495 1.85611 A12 1.95050 -0.00371 0.00000 -0.01452 -0.01443 1.93607 A13 1.92362 -0.00363 0.00000 -0.01093 -0.01092 1.91270 A14 1.81798 0.00299 0.00000 0.00504 0.00501 1.82299 A15 1.92968 -0.00027 0.00000 -0.02733 -0.02729 1.90239 A16 1.89144 0.00227 0.00000 0.00513 0.00511 1.89656 A17 1.92162 -0.00073 0.00001 0.00303 0.00299 1.92461 A18 2.01714 -0.00575 0.00000 -0.00216 -0.00217 2.01497 A19 1.88498 0.00163 -0.00001 0.01371 0.01370 1.89868 A20 1.94055 -0.00622 -0.00001 -0.01825 -0.01829 1.92226 A21 1.99732 -0.00023 0.00000 0.00238 0.00229 1.99961 A22 2.15247 0.00013 0.00000 0.00541 0.00493 2.15740 A23 2.10746 0.00055 0.00000 0.00221 0.00177 2.10924 A24 1.99731 -0.00023 0.00000 0.00239 0.00230 1.99961 A25 2.15247 0.00013 0.00000 0.00540 0.00492 2.15740 A26 2.10747 0.00055 0.00000 0.00220 0.00177 2.10924 A27 1.86556 -0.00117 0.00000 0.01258 0.01253 1.87809 A28 1.83142 0.00066 -0.00001 0.00035 0.00042 1.83183 A29 1.84428 0.00428 -0.00001 0.04684 0.04708 1.89135 A30 1.95223 -0.00041 0.00001 -0.01840 -0.01849 1.93375 A31 1.99920 -0.00139 0.00000 -0.03091 -0.03160 1.96761 A32 1.95695 -0.00145 0.00000 -0.00198 -0.00299 1.95396 A33 1.91660 -0.00093 0.00000 -0.00093 -0.00095 1.91565 A34 1.93632 -0.00163 0.00000 -0.01888 -0.01889 1.91743 A35 1.89107 0.00157 0.00000 0.00910 0.00910 1.90017 A36 1.93084 0.00161 0.00000 0.00140 0.00125 1.93209 A37 1.93410 -0.00064 0.00000 0.00277 0.00277 1.93687 A38 1.85384 0.00003 0.00000 0.00684 0.00689 1.86073 A39 1.91661 -0.00093 0.00000 -0.00094 -0.00096 1.91565 A40 1.93083 0.00161 0.00000 0.00141 0.00126 1.93209 A41 1.93410 -0.00064 0.00000 0.00276 0.00276 1.93687 A42 1.93631 -0.00163 0.00000 -0.01887 -0.01889 1.91743 A43 1.89107 0.00157 0.00000 0.00910 0.00910 1.90018 A44 1.85384 0.00003 0.00000 0.00684 0.00689 1.86072 A45 1.86557 -0.00117 0.00000 0.01257 0.01252 1.87809 A46 1.83141 0.00066 -0.00001 0.00035 0.00042 1.83182 A47 1.84425 0.00428 -0.00001 0.04687 0.04710 1.89135 A48 1.95224 -0.00041 0.00001 -0.01840 -0.01849 1.93375 A49 1.99922 -0.00139 0.00000 -0.03092 -0.03161 1.96761 A50 1.95696 -0.00145 0.00000 -0.00198 -0.00300 1.95396 D1 0.12200 -0.00004 0.00000 0.00311 0.00304 0.12504 D2 2.19127 0.00095 0.00001 -0.02463 -0.02469 2.16658 D3 -1.95072 -0.00173 0.00000 -0.00550 -0.00553 -1.95626 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.06374 0.00069 0.00001 -0.00695 -0.00691 2.05683 D6 -2.15666 0.00388 0.00000 -0.00299 -0.00302 -2.15968 D7 -2.06374 -0.00069 -0.00001 0.00695 0.00691 -2.05683 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D9 2.06279 0.00319 -0.00001 0.00396 0.00390 2.06668 D10 2.15664 -0.00388 0.00000 0.00300 0.00302 2.15966 D11 -2.06280 -0.00319 0.00001 -0.00395 -0.00389 -2.06669 D12 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 1.05094 0.00222 0.00000 0.02212 0.02219 1.07313 D14 3.12650 0.00153 0.00001 0.00713 0.00707 3.13358 D15 -1.08563 0.00215 0.00000 0.02647 0.02630 -1.05933 D16 -0.98074 0.00036 0.00000 0.01347 0.01359 -0.96715 D17 1.09483 -0.00034 0.00000 -0.00152 -0.00153 1.09329 D18 -3.11731 0.00029 0.00000 0.01783 0.01769 -3.09962 D19 -3.07175 -0.00153 0.00000 0.03546 0.03558 -3.03617 D20 -0.99619 -0.00222 0.00001 0.02047 0.02047 -0.97572 D21 1.07486 -0.00160 0.00000 0.03982 0.03969 1.11455 D22 1.95002 -0.00338 0.00000 -0.01907 -0.01912 1.93089 D23 -2.30420 0.00198 0.00000 -0.00387 -0.00386 -2.30806 D24 -0.20207 -0.00067 0.00000 -0.00842 -0.00848 -0.21056 D25 0.20207 0.00067 0.00000 0.00842 0.00848 0.21055 D26 -1.95002 0.00338 0.00000 0.01907 0.01912 -1.93089 D27 2.30420 -0.00198 0.00000 0.00387 0.00386 2.30805 D28 -0.12199 0.00004 0.00000 -0.00311 -0.00304 -0.12503 D29 -2.19126 -0.00095 -0.00001 0.02462 0.02468 -2.16658 D30 1.95074 0.00173 0.00000 0.00550 0.00553 1.95628 D31 0.98076 -0.00036 0.00000 -0.01347 -0.01359 0.96717 D32 -1.09480 0.00034 0.00000 0.00151 0.00153 -1.09328 D33 3.11733 -0.00029 0.00000 -0.01783 -0.01770 3.09964 D34 -1.05093 -0.00222 0.00000 -0.02212 -0.02219 -1.07312 D35 -3.12649 -0.00153 -0.00001 -0.00714 -0.00708 -3.13357 D36 1.08565 -0.00215 0.00000 -0.02648 -0.02631 1.05934 D37 3.07176 0.00153 0.00000 -0.03545 -0.03558 3.03619 D38 0.99620 0.00222 -0.00001 -0.02047 -0.02046 0.97574 D39 -1.07485 0.00160 0.00000 -0.03981 -0.03969 -1.11454 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 -2.89987 -0.00217 0.00000 -0.04604 -0.04592 -2.94579 D42 2.89987 0.00217 0.00000 0.04604 0.04592 2.94580 D43 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D44 1.04748 -0.00190 0.00000 -0.01672 -0.01684 1.03064 D45 -0.94787 -0.00181 0.00001 -0.01493 -0.01490 -0.96277 D46 3.08386 0.00184 -0.00001 0.03205 0.03129 3.11515 D47 -1.85925 -0.00395 0.00001 -0.06194 -0.06184 -1.92109 D48 2.42858 -0.00386 0.00002 -0.06015 -0.05990 2.36869 D49 0.17713 -0.00021 0.00000 -0.01317 -0.01371 0.16342 D50 -1.04746 0.00190 0.00000 0.01670 0.01681 -1.03065 D51 0.94790 0.00181 -0.00001 0.01491 0.01488 0.96277 D52 -3.08386 -0.00184 0.00001 -0.03205 -0.03130 -3.11516 D53 1.85924 0.00395 -0.00001 0.06193 0.06183 1.92107 D54 -2.42859 0.00386 -0.00002 0.06014 0.05989 -2.36869 D55 -0.17716 0.00021 0.00000 0.01318 0.01372 -0.16344 D56 1.11207 -0.00255 0.00000 -0.00570 -0.00571 1.10636 D57 -3.03123 -0.00225 0.00000 -0.01726 -0.01725 -3.04848 D58 -1.00261 -0.00219 0.00000 -0.01417 -0.01423 -1.01684 D59 -0.90423 -0.00136 0.00001 -0.01181 -0.01175 -0.91598 D60 1.23565 -0.00105 0.00001 -0.02337 -0.02329 1.21236 D61 -3.01891 -0.00099 0.00001 -0.02028 -0.02027 -3.03918 D62 3.10551 0.00219 -0.00001 0.04881 0.04888 -3.12879 D63 -1.03779 0.00249 -0.00001 0.03725 0.03734 -1.00045 D64 0.99083 0.00255 -0.00001 0.04034 0.04036 1.03119 D65 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D66 2.14312 -0.00161 0.00000 -0.02351 -0.02356 2.11956 D67 -2.08861 -0.00096 0.00000 -0.01244 -0.01247 -2.10109 D68 -2.14312 0.00161 0.00000 0.02351 0.02355 -2.11957 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.05145 0.00065 0.00000 0.01107 0.01108 2.06254 D71 2.08861 0.00096 0.00000 0.01244 0.01247 2.10108 D72 -2.05146 -0.00065 0.00000 -0.01107 -0.01108 -2.06254 D73 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.11209 0.00256 0.00000 0.00572 0.00574 -1.10635 D75 0.90422 0.00136 -0.00001 0.01182 0.01176 0.91599 D76 -3.10549 -0.00219 0.00001 -0.04881 -0.04888 3.12881 D77 3.03123 0.00225 0.00000 0.01728 0.01727 3.04849 D78 -1.23565 0.00105 -0.00001 0.02338 0.02329 -1.21235 D79 1.03782 -0.00249 0.00001 -0.03726 -0.03735 1.00047 D80 1.00261 0.00219 0.00000 0.01419 0.01424 1.01685 D81 3.01892 0.00099 -0.00001 0.02028 0.02027 3.03919 D82 -0.99080 -0.00255 0.00001 -0.04035 -0.04037 -1.03117 Item Value Threshold Converged? Maximum Force 0.011581 0.000450 NO RMS Force 0.003147 0.000300 NO Maximum Displacement 0.106527 0.001800 NO RMS Displacement 0.021613 0.001200 NO Predicted change in Energy=-2.670169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436794 -0.797647 -0.719748 2 8 0 1.706563 -1.148627 -0.227388 3 6 0 2.389446 -0.000053 0.214200 4 6 0 0.436820 0.797693 -0.719669 5 1 0 2.491711 -0.000113 1.317001 6 1 0 3.416901 -0.000049 -0.193534 7 8 0 1.706598 1.148585 -0.227270 8 1 0 0.316311 1.155879 -1.752814 9 1 0 0.316282 -1.155724 -1.752929 10 6 0 -0.667734 -0.665075 1.520860 11 6 0 -0.667709 0.664974 1.520911 12 6 0 -0.781629 1.300525 0.135590 13 6 0 -2.031636 0.778487 -0.606050 14 6 0 -2.031670 -0.778376 -0.606104 15 6 0 -0.781683 -1.300517 0.135497 16 1 0 -0.752175 2.393604 0.168186 17 1 0 -0.419576 1.266148 2.390806 18 1 0 -0.419630 -1.266326 2.390711 19 1 0 -0.752262 -2.393599 0.168009 20 1 0 -2.936829 -1.165317 -0.127322 21 1 0 -2.026361 -1.171319 -1.631221 22 1 0 -2.936777 1.165435 -0.127244 23 1 0 -2.026304 1.171500 -1.631141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406385 0.000000 3 C 2.306786 1.407321 0.000000 4 C 1.595339 2.375447 2.306785 0.000000 5 H 3.001181 2.078624 1.107532 3.001183 0.000000 6 H 3.129552 2.060494 1.105401 3.129552 1.771353 7 O 2.375448 2.297213 1.407319 1.406386 2.078625 8 H 2.213144 3.093618 3.082728 1.100095 3.936044 9 H 1.100094 2.064027 3.082723 2.213141 3.936039 10 C 2.501575 2.987888 3.390570 2.894771 3.235093 11 C 2.894778 3.461627 3.390567 2.501559 3.235097 12 C 2.572641 3.510157 3.428323 1.571282 3.715124 13 C 2.930917 4.222711 4.563430 2.471144 4.976446 14 C 2.471154 3.775566 4.563436 2.930927 4.976445 15 C 1.571309 2.519152 3.428332 2.572653 3.715120 16 H 3.519397 4.330043 3.949872 2.179203 4.191950 17 H 3.829904 4.148078 3.772464 3.260050 3.351428 18 H 3.260073 3.374757 3.772473 3.829901 3.351425 19 H 2.179227 2.784262 3.949876 3.519407 4.191935 20 H 3.444921 4.644500 5.462937 3.947884 5.736969 21 H 2.652837 3.988230 4.927148 3.282558 5.520571 22 H 3.947877 5.188981 5.462929 3.444904 5.736971 23 H 3.282534 4.613872 4.927136 2.652828 5.520569 6 7 8 9 10 6 H 0.000000 7 O 2.060493 0.000000 8 H 3.658029 2.064034 0.000000 9 H 3.658024 3.093616 2.311603 0.000000 10 C 4.479470 3.461615 3.873133 3.453508 0.000000 11 C 4.479466 2.987868 3.453485 3.873139 1.330049 12 C 4.407660 2.519133 2.189170 3.287107 2.407390 13 C 5.519315 3.775559 2.640142 3.251034 2.909956 14 C 5.519324 4.222718 3.251047 2.640166 2.529255 15 C 4.407674 3.510164 3.287126 2.189211 1.528398 16 H 4.820955 2.784245 2.522671 4.174927 3.345500 17 H 4.795897 3.374724 4.209903 4.855667 2.132607 18 H 4.795909 4.148068 4.855665 4.209935 1.086140 19 H 4.820966 4.330047 4.174949 2.522721 2.196621 20 H 6.460040 5.188984 4.314289 3.636677 2.848778 21 H 5.750471 4.613894 3.304352 2.345854 3.469548 22 H 6.460029 4.644484 3.636641 4.314282 3.348965 23 H 5.750454 3.988226 2.345825 3.304317 3.892792 11 12 13 14 15 11 C 0.000000 12 C 1.528404 0.000000 13 C 2.529258 1.544368 0.000000 14 C 2.909955 2.536640 1.556863 0.000000 15 C 2.407388 2.601043 2.536638 1.544367 0.000000 16 H 2.196624 1.093961 2.201151 3.506863 3.694383 17 H 1.086139 2.284352 3.437688 3.969936 3.435886 18 H 2.132607 3.435890 3.969937 3.437683 2.284347 19 H 3.345498 3.694383 3.506864 2.201154 1.093960 20 H 3.348961 3.285481 2.197027 1.094654 2.175317 21 H 3.892793 3.283442 2.202895 1.097861 2.164996 22 H 2.848780 2.175315 1.094653 2.197027 3.285481 23 H 3.469551 2.164995 1.097861 2.202895 3.283437 16 17 18 19 20 16 H 0.000000 17 H 2.514322 0.000000 18 H 4.294797 2.532474 0.000000 19 H 4.787202 4.294794 2.514317 0.000000 20 H 4.186401 4.311561 3.561880 2.523535 0.000000 21 H 4.191669 4.969880 4.332037 2.520818 1.758039 22 H 2.523523 3.561885 4.311565 4.186407 2.330752 23 H 2.520818 4.332043 4.969878 4.191664 2.924250 21 22 23 21 H 0.000000 22 H 2.924248 0.000000 23 H 2.342818 1.758040 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 0.438374 -0.797669 -0.733482 2 8 0 1.712118 -1.148609 -0.251470 3 6 0 2.398558 -0.000006 0.184489 4 6 0 0.438375 0.797670 -0.733473 5 1 0 2.509806 -0.000016 1.286420 6 1 0 3.422657 -0.000003 -0.231604 7 8 0 1.712118 1.148603 -0.251452 8 1 0 0.309446 1.155810 -1.765617 9 1 0 0.309452 -1.155793 -1.765632 10 6 0 -0.647862 -0.665018 1.516045 11 6 0 -0.647858 0.665031 1.516039 12 6 0 -0.773072 1.300521 0.131665 13 6 0 -2.029072 0.778431 -0.599743 14 6 0 -2.029083 -0.778432 -0.599729 15 6 0 -0.773086 -1.300522 0.131684 16 1 0 -0.743370 2.393601 0.163973 17 1 0 -0.392654 1.266246 2.383858 18 1 0 -0.392669 -1.266228 2.383871 19 1 0 -0.743384 -2.393601 0.164002 20 1 0 -2.930304 -1.165366 -0.113571 21 1 0 -2.032120 -1.171419 -1.624839 22 1 0 -2.930289 1.165386 -0.113593 23 1 0 -2.032100 1.171400 -1.624860 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0180501 1.1479117 1.0480018 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 672.2898994006 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= 225 RedAO= T EigKep= 9.16D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000008 0.004417 0.000004 Ang= -0.51 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. 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) = -500.597041821 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0094 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 -0.013937851 0.021549987 -0.000832382 2 8 0.001614362 -0.004818133 0.000942684 3 6 0.013022955 -0.000001555 0.007943173 4 6 -0.013934733 -0.021551135 -0.000841001 5 1 -0.005647878 0.000000430 -0.002495023 6 1 -0.004318929 0.000000246 -0.002903063 7 8 0.001613921 0.004818740 0.000942738 8 1 0.002971004 0.003770236 0.002193446 9 1 0.002968196 -0.003771729 0.002194098 10 6 0.005181456 -0.012596826 -0.009962022 11 6 0.005181677 0.012597836 -0.009962712 12 6 0.012811363 -0.002702272 0.003085576 13 6 -0.003310056 0.000326320 0.000549390 14 6 -0.003310394 -0.000326590 0.000549376 15 6 0.012817596 0.002703840 0.003076700 16 1 -0.002314688 -0.000169415 0.001189066 17 1 -0.004690023 0.000590621 0.000797408 18 1 -0.004689829 -0.000590195 0.000797100 19 1 -0.002314510 0.000169414 0.001188679 20 1 0.000819879 0.000210201 0.000111917 21 1 -0.000676417 0.000727322 0.000661539 22 1 0.000819590 -0.000210043 0.000111774 23 1 -0.000676689 -0.000727300 0.000661539 ------------------------------------------------------------------- Cartesian Forces: Max 0.021551135 RMS 0.006306098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010714441 RMS 0.002310852 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 12 13 DE= -3.43D-03 DEPred=-2.67D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 3.0000D-01 7.7753D-01 Trust test= 1.28D+00 RLast= 2.59D-01 DXMaxT set to 3.00D-01 ITU= 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01105 0.01294 0.01827 0.02136 Eigenvalues --- 0.02257 0.02553 0.02833 0.03332 0.03941 Eigenvalues --- 0.04154 0.04605 0.04893 0.05182 0.05267 Eigenvalues --- 0.05408 0.05583 0.06221 0.06878 0.06911 Eigenvalues --- 0.06972 0.07155 0.07924 0.07963 0.07968 Eigenvalues --- 0.08653 0.08722 0.09116 0.09765 0.10595 Eigenvalues --- 0.11954 0.12059 0.12325 0.12554 0.15355 Eigenvalues --- 0.15605 0.17404 0.17460 0.19259 0.23249 Eigenvalues --- 0.25352 0.28524 0.30675 0.31831 0.32464 Eigenvalues --- 0.32857 0.33060 0.33807 0.33975 0.34110 Eigenvalues --- 0.34903 0.34980 0.35275 0.35277 0.36466 Eigenvalues --- 0.36642 0.36818 0.36824 0.40577 0.41274 Eigenvalues --- 0.41355 0.45259 0.56662 RFO step: Lambda=-3.29354900D-03 EMin= 5.95834938D-03 Quartic linear search produced a step of 0.54608. Iteration 1 RMS(Cart)= 0.02620821 RMS(Int)= 0.00092442 Iteration 2 RMS(Cart)= 0.00083992 RMS(Int)= 0.00041212 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00041212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65768 0.00455 -0.00683 0.01163 0.00479 2.66247 R2 3.01475 -0.01034 -0.00091 -0.01522 -0.01620 2.99855 R3 2.07888 -0.00116 -0.00036 -0.00198 -0.00234 2.07654 R4 2.96934 -0.00683 -0.01924 -0.00017 -0.01942 2.94993 R5 2.65945 0.00201 -0.00691 0.00988 0.00303 2.66248 R6 2.09293 -0.00301 -0.00348 -0.00612 -0.00960 2.08334 R7 2.08891 -0.00294 -0.00401 -0.00656 -0.01057 2.07833 R8 2.65945 0.00202 -0.00690 0.00989 0.00303 2.66248 R9 2.65768 0.00455 -0.00683 0.01163 0.00479 2.66247 R10 2.07888 -0.00116 -0.00036 -0.00198 -0.00234 2.07654 R11 2.96929 -0.00683 -0.01927 -0.00008 -0.01935 2.94994 R12 2.51343 0.00731 -0.00448 0.00393 -0.00023 2.51320 R13 2.88825 -0.01071 0.00067 -0.00738 -0.00658 2.88168 R14 2.05251 -0.00011 -0.00049 -0.00017 -0.00066 2.05185 R15 2.88826 -0.01071 0.00067 -0.00739 -0.00658 2.88168 R16 2.05251 -0.00011 -0.00048 -0.00017 -0.00066 2.05185 R17 2.91843 0.00170 0.00106 0.00435 0.00531 2.92374 R18 2.06729 -0.00020 0.00059 -0.00094 -0.00035 2.06693 R19 2.94204 -0.00130 0.00482 -0.00644 -0.00193 2.94011 R20 2.06859 -0.00070 -0.00599 -0.00013 -0.00612 2.06247 R21 2.07466 -0.00088 -0.00203 -0.00123 -0.00326 2.07140 R22 2.91843 0.00170 0.00106 0.00435 0.00531 2.92374 R23 2.06860 -0.00070 -0.00599 -0.00013 -0.00613 2.06247 R24 2.07466 -0.00088 -0.00203 -0.00123 -0.00326 2.07140 R25 2.06729 -0.00020 0.00059 -0.00094 -0.00035 2.06693 A1 1.82299 0.00159 0.00274 -0.00047 0.00223 1.82522 A2 1.92460 -0.00068 0.00163 -0.00885 -0.00720 1.91740 A3 2.01497 -0.00351 -0.00118 -0.01730 -0.01844 1.99653 A4 1.90238 0.00065 -0.01491 0.02211 0.00711 1.90949 A5 1.89655 0.00184 0.00279 0.00163 0.00435 1.90090 A6 1.89870 0.00038 0.00749 0.00530 0.01267 1.91137 A7 1.92226 -0.00059 -0.00999 0.00700 -0.00312 1.91914 A8 1.93606 -0.00084 -0.00788 0.00005 -0.00784 1.92823 A9 1.91270 -0.00044 -0.00596 -0.00077 -0.00676 1.90595 A10 1.90949 -0.00206 0.01355 -0.01820 -0.00472 1.90477 A11 1.85611 0.00478 0.01363 0.02071 0.03434 1.89045 A12 1.93607 -0.00084 -0.00788 0.00005 -0.00784 1.92823 A13 1.91270 -0.00044 -0.00596 -0.00077 -0.00676 1.90595 A14 1.82299 0.00159 0.00274 -0.00047 0.00223 1.82522 A15 1.90239 0.00065 -0.01490 0.02211 0.00711 1.90950 A16 1.89656 0.00184 0.00279 0.00162 0.00435 1.90090 A17 1.92461 -0.00068 0.00163 -0.00885 -0.00720 1.91740 A18 2.01497 -0.00351 -0.00118 -0.01730 -0.01844 1.99653 A19 1.89868 0.00039 0.00748 0.00531 0.01268 1.91136 A20 1.92226 -0.00059 -0.00999 0.00700 -0.00312 1.91914 A21 1.99961 -0.00053 0.00125 -0.00075 0.00027 1.99988 A22 2.15740 0.00038 0.00269 0.00810 0.00874 2.16614 A23 2.10924 0.00042 0.00097 0.00432 0.00323 2.11246 A24 1.99961 -0.00053 0.00126 -0.00075 0.00026 1.99987 A25 2.15740 0.00038 0.00269 0.00811 0.00874 2.16614 A26 2.10924 0.00042 0.00097 0.00432 0.00323 2.11247 A27 1.87809 -0.00133 0.00684 -0.00129 0.00575 1.88384 A28 1.83183 0.00131 0.00023 0.01323 0.01351 1.84534 A29 1.89135 0.00224 0.02571 0.01289 0.03888 1.93024 A30 1.93375 -0.00031 -0.01010 -0.01077 -0.02104 1.91271 A31 1.96761 -0.00054 -0.01726 0.00063 -0.01782 1.94979 A32 1.95396 -0.00117 -0.00163 -0.01258 -0.01567 1.93829 A33 1.91565 -0.00077 -0.00052 -0.00049 -0.00108 1.91457 A34 1.91743 -0.00027 -0.01032 -0.00152 -0.01183 1.90560 A35 1.90017 0.00099 0.00497 0.00427 0.00927 1.90945 A36 1.93209 0.00114 0.00068 0.00045 0.00107 1.93316 A37 1.93687 -0.00095 0.00151 -0.00355 -0.00209 1.93478 A38 1.86073 -0.00011 0.00376 0.00094 0.00475 1.86547 A39 1.91565 -0.00077 -0.00052 -0.00048 -0.00109 1.91457 A40 1.93209 0.00114 0.00069 0.00044 0.00107 1.93316 A41 1.93687 -0.00095 0.00151 -0.00355 -0.00209 1.93478 A42 1.91743 -0.00027 -0.01031 -0.00153 -0.01183 1.90560 A43 1.90018 0.00099 0.00497 0.00427 0.00927 1.90945 A44 1.86072 -0.00011 0.00376 0.00094 0.00475 1.86547 A45 1.87809 -0.00133 0.00684 -0.00128 0.00576 1.88385 A46 1.83182 0.00131 0.00023 0.01324 0.01352 1.84534 A47 1.89135 0.00223 0.02572 0.01288 0.03888 1.93024 A48 1.93375 -0.00031 -0.01010 -0.01077 -0.02104 1.91271 A49 1.96761 -0.00054 -0.01726 0.00063 -0.01782 1.94979 A50 1.95396 -0.00117 -0.00164 -0.01258 -0.01568 1.93829 D1 0.12504 0.00025 0.00166 0.01385 0.01551 0.14055 D2 2.16658 0.00156 -0.01348 0.03519 0.02157 2.18816 D3 -1.95626 -0.00116 -0.00302 0.02187 0.01888 -1.93738 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.05683 0.00036 -0.00377 -0.00004 -0.00380 2.05303 D6 -2.15968 0.00225 -0.00165 0.01988 0.01821 -2.14146 D7 -2.05683 -0.00036 0.00378 0.00003 0.00380 -2.05303 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.06668 0.00189 0.00213 0.01992 0.02202 2.08870 D10 2.15966 -0.00225 0.00165 -0.01988 -0.01821 2.14145 D11 -2.06669 -0.00189 -0.00212 -0.01992 -0.02201 -2.08870 D12 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 D13 1.07313 0.00080 0.01212 -0.01091 0.00119 1.07432 D14 3.13358 0.00048 0.00386 -0.01725 -0.01350 3.12008 D15 -1.05933 0.00093 0.01436 -0.01842 -0.00409 -1.06342 D16 -0.96715 -0.00034 0.00742 -0.00073 0.00671 -0.96044 D17 1.09329 -0.00067 -0.00084 -0.00708 -0.00798 1.08531 D18 -3.09962 -0.00021 0.00966 -0.00825 0.00143 -3.09819 D19 -3.03617 -0.00239 0.01943 -0.03121 -0.01181 -3.04798 D20 -0.97572 -0.00272 0.01118 -0.03756 -0.02650 -1.00223 D21 1.11455 -0.00227 0.02168 -0.03873 -0.01709 1.09746 D22 1.93089 -0.00304 -0.01044 -0.03311 -0.04355 1.88735 D23 -2.30806 0.00204 -0.00211 -0.00818 -0.01031 -2.31837 D24 -0.21056 -0.00003 -0.00463 -0.02082 -0.02549 -0.23605 D25 0.21055 0.00003 0.00463 0.02082 0.02549 0.23604 D26 -1.93089 0.00304 0.01044 0.03311 0.04355 -1.88735 D27 2.30805 -0.00204 0.00211 0.00818 0.01031 2.31836 D28 -0.12503 -0.00025 -0.00166 -0.01385 -0.01551 -0.14055 D29 -2.16658 -0.00156 0.01348 -0.03519 -0.02157 -2.18816 D30 1.95628 0.00116 0.00302 -0.02188 -0.01889 1.93739 D31 0.96717 0.00034 -0.00742 0.00072 -0.00672 0.96045 D32 -1.09328 0.00066 0.00083 0.00707 0.00798 -1.08530 D33 3.09964 0.00021 -0.00966 0.00824 -0.00143 3.09820 D34 -1.07312 -0.00080 -0.01212 0.01090 -0.00119 -1.07432 D35 -3.13357 -0.00048 -0.00387 0.01726 0.01350 -3.12007 D36 1.05934 -0.00093 -0.01436 0.01842 0.00409 1.06343 D37 3.03619 0.00239 -0.01943 0.03120 0.01180 3.04799 D38 0.97574 0.00272 -0.01117 0.03756 0.02650 1.00224 D39 -1.11454 0.00226 -0.02167 0.03872 0.01709 -1.09745 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 -2.94579 -0.00157 -0.02508 -0.06708 -0.09232 -3.03811 D42 2.94580 0.00157 0.02508 0.06709 0.09232 3.03812 D43 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 D44 1.03064 -0.00105 -0.00920 -0.00064 -0.00992 1.02072 D45 -0.96277 -0.00170 -0.00813 -0.01008 -0.01818 -0.98095 D46 3.11515 0.00053 0.01709 0.01485 0.03128 -3.13676 D47 -1.92109 -0.00257 -0.03377 -0.06619 -0.09981 -2.02090 D48 2.36869 -0.00322 -0.03271 -0.07563 -0.10807 2.26062 D49 0.16342 -0.00100 -0.00748 -0.05069 -0.05861 0.10481 D50 -1.03065 0.00105 0.00918 0.00067 0.00993 -1.02072 D51 0.96277 0.00170 0.00812 0.01009 0.01818 0.98095 D52 -3.11516 -0.00053 -0.01709 -0.01484 -0.03126 3.13676 D53 1.92107 0.00257 0.03376 0.06621 0.09983 2.02089 D54 -2.36869 0.00322 0.03271 0.07563 0.10807 -2.26063 D55 -0.16344 0.00100 0.00749 0.05070 0.05863 -0.10481 D56 1.10636 -0.00248 -0.00312 -0.00877 -0.01189 1.09447 D57 -3.04848 -0.00174 -0.00942 -0.00951 -0.01883 -3.06732 D58 -1.01684 -0.00146 -0.00777 -0.00679 -0.01453 -1.03137 D59 -0.91598 -0.00149 -0.00641 -0.00937 -0.01576 -0.93174 D60 1.21236 -0.00075 -0.01272 -0.01011 -0.02270 1.18966 D61 -3.03918 -0.00047 -0.01107 -0.00739 -0.01840 -3.05758 D62 -3.12879 0.00037 0.02669 0.00803 0.03450 -3.09430 D63 -1.00045 0.00111 0.02039 0.00729 0.02755 -0.97290 D64 1.03119 0.00139 0.02204 0.01001 0.03186 1.06304 D65 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D66 2.11956 -0.00011 -0.01286 -0.00194 -0.01480 2.10476 D67 -2.10109 -0.00013 -0.00681 -0.00273 -0.00953 -2.11061 D68 -2.11957 0.00011 0.01286 0.00194 0.01480 -2.10477 D69 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.06254 -0.00002 0.00605 -0.00080 0.00527 2.06781 D71 2.10108 0.00013 0.00681 0.00274 0.00953 2.11061 D72 -2.06254 0.00002 -0.00605 0.00079 -0.00527 -2.06781 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.10635 0.00248 0.00313 0.00873 0.01187 -1.09448 D75 0.91599 0.00149 0.00642 0.00936 0.01575 0.93174 D76 3.12881 -0.00037 -0.02669 -0.00805 -0.03452 3.09429 D77 3.04849 0.00174 0.00943 0.00948 0.01882 3.06731 D78 -1.21235 0.00075 0.01272 0.01011 0.02270 -1.18966 D79 1.00047 -0.00111 -0.02040 -0.00730 -0.02757 0.97290 D80 1.01685 0.00146 0.00778 0.00676 0.01451 1.03136 D81 3.03919 0.00047 0.01107 0.00739 0.01839 3.05758 D82 -1.03117 -0.00139 -0.02205 -0.01002 -0.03188 -1.06305 Item Value Threshold Converged? Maximum Force 0.010714 0.000450 NO RMS Force 0.002311 0.000300 NO Maximum Displacement 0.118629 0.001800 NO RMS Displacement 0.026328 0.001200 NO Predicted change in Energy=-2.289075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446501 -0.793362 -0.744049 2 8 0 1.713643 -1.148014 -0.240438 3 6 0 2.384363 -0.000057 0.225818 4 6 0 0.446531 0.793403 -0.743982 5 1 0 2.428935 -0.000107 1.327370 6 1 0 3.413634 -0.000060 -0.161710 7 8 0 1.713684 1.147964 -0.240336 8 1 0 0.339015 1.158556 -1.774804 9 1 0 0.338976 -1.158419 -1.774904 10 6 0 -0.641458 -0.665011 1.498326 11 6 0 -0.641438 0.664917 1.498382 12 6 0 -0.753791 1.299390 0.116281 13 6 0 -2.026690 0.777977 -0.591965 14 6 0 -2.026715 -0.777863 -0.592027 15 6 0 -0.753829 -1.299370 0.116177 16 1 0 -0.754228 2.391780 0.171296 17 1 0 -0.476415 1.273782 2.382121 18 1 0 -0.476459 -1.273953 2.382017 19 1 0 -0.754304 -2.391764 0.171110 20 1 0 -2.907714 -1.164763 -0.076926 21 1 0 -2.059577 -1.168047 -1.615840 22 1 0 -2.907678 1.164865 -0.076835 23 1 0 -2.059536 1.168244 -1.615747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408919 0.000000 3 C 2.307658 1.408923 0.000000 4 C 1.586765 2.372390 2.307658 0.000000 5 H 2.974908 2.070593 1.102454 2.974909 0.000000 6 H 3.126072 2.052795 1.099807 3.126072 1.785214 7 O 2.372389 2.295978 1.408923 1.408918 2.070593 8 H 2.209975 3.092595 3.086798 1.098858 3.915833 9 H 1.098858 2.060195 3.086794 2.209973 3.915829 10 C 2.495672 2.967001 3.349184 2.887670 3.146209 11 C 2.887679 3.443345 3.349192 2.495673 3.146219 12 C 2.561343 3.493604 3.398319 1.561040 3.644883 13 C 2.934095 4.221743 4.553186 2.477937 4.913437 14 C 2.477933 3.775038 4.553182 2.934095 4.913431 15 C 1.561034 2.497700 3.398306 2.561335 3.644868 16 H 3.524874 4.334750 3.946468 2.198719 4.146101 17 H 3.859767 4.187991 3.802152 3.294710 3.343105 18 H 3.294710 3.419018 3.802146 3.859760 3.343094 19 H 2.198713 2.794110 3.946453 3.524868 4.146079 20 H 3.440022 4.624280 5.427180 3.940855 5.639885 21 H 2.679708 4.016133 4.950203 3.299697 5.493024 22 H 3.940856 5.170376 5.427186 3.440027 5.639893 23 H 3.299693 4.636098 4.950205 2.679711 5.493027 6 7 8 9 10 6 H 0.000000 7 O 2.052796 0.000000 8 H 3.660293 2.060198 0.000000 9 H 3.660289 3.092592 2.316975 0.000000 10 C 4.431890 3.443329 3.872996 3.452352 0.000000 11 C 4.431897 2.966998 3.452349 3.873005 1.329927 12 C 4.374160 2.497706 2.188666 3.288092 2.404483 13 C 5.512494 3.775041 2.672173 3.278011 2.893164 14 C 5.512491 4.221740 3.278012 2.672175 2.510229 15 C 4.374149 3.493590 3.288087 2.188670 1.524918 16 H 4.816935 2.794120 2.550162 4.193650 3.334321 17 H 4.819360 3.419013 4.237715 4.884805 2.137112 18 H 4.819354 4.187977 4.884798 4.237720 1.085792 19 H 4.816921 4.334736 4.193650 2.550170 2.180807 20 H 6.428310 5.170371 4.338416 3.663901 2.804834 21 H 5.782278 4.636100 3.345384 2.403841 3.458633 22 H 6.428316 4.624285 3.663899 4.338416 3.311395 23 H 5.782279 4.016137 2.403838 3.345377 3.881909 11 12 13 14 15 11 C 0.000000 12 C 1.524921 0.000000 13 C 2.510230 1.547177 0.000000 14 C 2.893167 2.537128 1.555840 0.000000 15 C 2.404484 2.598760 2.537127 1.547179 0.000000 16 H 2.180811 1.093774 2.192279 3.499789 3.691562 17 H 1.085792 2.282898 3.390334 3.931696 3.439851 18 H 2.137111 3.439850 3.931692 3.390330 2.282895 19 H 3.334320 3.691562 3.499787 2.192278 1.093775 20 H 3.311394 3.278531 2.194472 1.091412 2.166709 21 H 3.881914 3.285357 2.199185 1.096137 2.173041 22 H 2.804836 2.166708 1.091412 2.194473 3.278532 23 H 3.458633 2.173037 1.096137 2.199184 3.285353 16 17 18 19 20 16 H 0.000000 17 H 2.492960 0.000000 18 H 4.289760 2.547734 0.000000 19 H 4.783544 4.289758 2.492952 0.000000 20 H 4.165107 4.231386 3.459671 2.490829 0.000000 21 H 4.191678 4.944960 4.301202 2.528717 1.757158 22 H 2.490831 3.459678 4.231384 4.165106 2.329628 23 H 2.528714 4.301205 4.944954 4.191675 2.920667 21 22 23 21 H 0.000000 22 H 2.920666 0.000000 23 H 2.336291 1.757159 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 0.441728 -0.793388 -0.748111 2 8 0 1.710911 -1.147989 -0.249628 3 6 0 2.383493 0.000004 0.213847 4 6 0 0.441725 0.793378 -0.748121 5 1 0 2.432534 0.000009 1.315209 6 1 0 3.411183 0.000004 -0.177854 7 8 0 1.710904 1.147989 -0.249638 8 1 0 0.330020 1.158478 -1.778515 9 1 0 0.330029 -1.158497 -1.778502 10 6 0 -0.637126 -0.664949 1.498655 11 6 0 -0.637134 0.664978 1.498646 12 6 0 -0.755106 1.299382 0.116981 13 6 0 -2.030859 0.777909 -0.586069 14 6 0 -2.030852 -0.777932 -0.586055 15 6 0 -0.755091 -1.299378 0.117004 16 1 0 -0.755343 2.391775 0.171944 17 1 0 -0.468538 1.273889 2.381679 18 1 0 -0.468531 -1.273845 2.381698 19 1 0 -0.755321 -2.391770 0.171991 20 1 0 -2.909745 -1.164825 -0.067364 21 1 0 -2.067860 -1.168167 -1.609707 22 1 0 -2.909757 1.164803 -0.067388 23 1 0 -2.067866 1.168124 -1.609728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0289497 1.1559610 1.0530045 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.6486327572 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= 225 RedAO= T EigKep= 8.73D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000922 -0.000002 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. 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) = -500.600110170 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010810107 0.015602111 0.000151703 2 8 0.002591407 -0.004018821 -0.000333901 3 6 0.006557935 -0.000000714 0.004850382 4 6 -0.010813187 -0.015600014 0.000150652 5 1 -0.002421475 0.000000138 -0.000516511 6 1 -0.000794714 0.000000229 -0.001389654 7 8 0.002591505 0.004019418 -0.000333698 8 1 0.001999410 0.003412013 0.001558298 9 1 0.001998199 -0.003412658 0.001558317 10 6 0.002554815 -0.010989535 -0.006958468 11 6 0.002555328 0.010990410 -0.006959347 12 6 0.006459554 -0.002470038 0.004361926 13 6 -0.001346343 -0.001161772 0.000392660 14 6 -0.001346172 0.001162085 0.000393286 15 6 0.006456517 0.002466941 0.004361286 16 1 0.000879304 -0.000107894 -0.001223899 17 1 -0.002419054 0.000154667 0.000457427 18 1 -0.002418653 -0.000154657 0.000457261 19 1 0.000879297 0.000108034 -0.001224027 20 1 -0.001308964 -0.000424870 0.000308301 21 1 -0.000267675 -0.000127552 -0.000185058 22 1 -0.001308987 0.000424891 0.000308185 23 1 -0.000267941 0.000127588 -0.000185122 ------------------------------------------------------------------- Cartesian Forces: Max 0.015602111 RMS 0.004489347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007677347 RMS 0.001653128 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -3.07D-03 DEPred=-2.29D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-01 DXNew= 5.0454D-01 9.6093D-01 Trust test= 1.34D+00 RLast= 3.20D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.01051 0.01296 0.01613 0.02116 Eigenvalues --- 0.02262 0.02545 0.02850 0.03326 0.03916 Eigenvalues --- 0.04677 0.04762 0.04894 0.05198 0.05199 Eigenvalues --- 0.05292 0.05497 0.06286 0.06792 0.06909 Eigenvalues --- 0.07013 0.07117 0.07908 0.07948 0.07990 Eigenvalues --- 0.08710 0.08722 0.09024 0.09584 0.10690 Eigenvalues --- 0.11872 0.11984 0.12303 0.12516 0.15798 Eigenvalues --- 0.15812 0.17265 0.17292 0.19143 0.20582 Eigenvalues --- 0.25283 0.28513 0.29958 0.31367 0.32464 Eigenvalues --- 0.32826 0.33060 0.33475 0.33777 0.34051 Eigenvalues --- 0.34903 0.34999 0.35269 0.35277 0.36206 Eigenvalues --- 0.36605 0.36715 0.36824 0.39506 0.40516 Eigenvalues --- 0.41321 0.45793 0.54470 RFO step: Lambda=-1.46623176D-03 EMin= 5.95871710D-03 Quartic linear search produced a step of 0.75769. Iteration 1 RMS(Cart)= 0.02414902 RMS(Int)= 0.00079782 Iteration 2 RMS(Cart)= 0.00065215 RMS(Int)= 0.00047461 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00047461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66247 0.00501 0.00363 0.00882 0.01243 2.67490 R2 2.99855 -0.00723 -0.01228 -0.02125 -0.03381 2.96474 R3 2.07654 -0.00052 -0.00177 -0.00172 -0.00349 2.07305 R4 2.94993 -0.00446 -0.01471 -0.01334 -0.02812 2.92181 R5 2.66248 0.00205 0.00229 0.00643 0.00880 2.67128 R6 2.08334 -0.00061 -0.00727 0.00024 -0.00703 2.07631 R7 2.07833 -0.00025 -0.00801 0.00119 -0.00682 2.07151 R8 2.66248 0.00205 0.00230 0.00643 0.00880 2.67128 R9 2.66247 0.00501 0.00363 0.00882 0.01242 2.67489 R10 2.07654 -0.00052 -0.00177 -0.00172 -0.00349 2.07305 R11 2.94994 -0.00446 -0.01466 -0.01351 -0.02824 2.92170 R12 2.51320 0.00683 -0.00017 0.00965 0.00992 2.52312 R13 2.88168 -0.00768 -0.00498 -0.01263 -0.01742 2.86425 R14 2.05185 0.00009 -0.00050 0.00028 -0.00022 2.05163 R15 2.88168 -0.00768 -0.00499 -0.01262 -0.01743 2.86425 R16 2.05185 0.00009 -0.00050 0.00028 -0.00021 2.05163 R17 2.92374 0.00212 0.00402 0.00608 0.01002 2.93377 R18 2.06693 -0.00017 -0.00027 -0.00035 -0.00061 2.06632 R19 2.94011 -0.00075 -0.00146 0.00258 0.00087 2.94098 R20 2.06247 0.00135 -0.00464 0.00532 0.00068 2.06315 R21 2.07140 0.00023 -0.00247 0.00232 -0.00015 2.07125 R22 2.92374 0.00212 0.00403 0.00608 0.01002 2.93377 R23 2.06247 0.00135 -0.00464 0.00532 0.00068 2.06315 R24 2.07140 0.00023 -0.00247 0.00232 -0.00015 2.07125 R25 2.06693 -0.00017 -0.00027 -0.00035 -0.00061 2.06632 A1 1.82522 0.00092 0.00169 0.00578 0.00741 1.83263 A2 1.91740 -0.00090 -0.00546 -0.01155 -0.01719 1.90021 A3 1.99653 -0.00159 -0.01397 -0.00385 -0.01778 1.97875 A4 1.90949 0.00085 0.00539 0.01833 0.02363 1.93312 A5 1.90090 0.00131 0.00330 0.00503 0.00829 1.90919 A6 1.91137 -0.00040 0.00960 -0.01133 -0.00227 1.90911 A7 1.91914 0.00012 -0.00236 -0.00954 -0.01234 1.90680 A8 1.92823 -0.00006 -0.00594 -0.00198 -0.00796 1.92027 A9 1.90595 0.00019 -0.00512 -0.00164 -0.00676 1.89918 A10 1.90477 -0.00216 -0.00358 0.00164 -0.00229 1.90248 A11 1.89045 0.00194 0.02602 0.00560 0.03164 1.92209 A12 1.92823 -0.00006 -0.00594 -0.00198 -0.00796 1.92026 A13 1.90595 0.00019 -0.00512 -0.00164 -0.00677 1.89918 A14 1.82522 0.00092 0.00169 0.00579 0.00741 1.83263 A15 1.90950 0.00085 0.00539 0.01833 0.02363 1.93312 A16 1.90090 0.00131 0.00329 0.00505 0.00830 1.90920 A17 1.91740 -0.00090 -0.00546 -0.01156 -0.01719 1.90021 A18 1.99653 -0.00159 -0.01397 -0.00385 -0.01779 1.97874 A19 1.91136 -0.00040 0.00961 -0.01134 -0.00227 1.90909 A20 1.91914 0.00012 -0.00236 -0.00954 -0.01234 1.90680 A21 1.99988 -0.00062 0.00020 -0.00019 -0.00034 1.99954 A22 2.16614 0.00020 0.00662 -0.00102 0.00288 2.16902 A23 2.11246 0.00045 0.00245 0.00222 0.00195 2.11441 A24 1.99987 -0.00062 0.00020 -0.00018 -0.00033 1.99955 A25 2.16614 0.00020 0.00663 -0.00103 0.00288 2.16902 A26 2.11247 0.00045 0.00245 0.00222 0.00194 2.11441 A27 1.88384 -0.00065 0.00435 0.00166 0.00629 1.89013 A28 1.84534 0.00065 0.01023 -0.00491 0.00533 1.85067 A29 1.93024 0.00023 0.02946 -0.02028 0.00927 1.93951 A30 1.91271 0.00005 -0.01594 -0.00034 -0.01636 1.89635 A31 1.94979 0.00009 -0.01350 0.01325 -0.00108 1.94871 A32 1.93829 -0.00035 -0.01187 0.00940 -0.00324 1.93506 A33 1.91457 -0.00063 -0.00082 -0.00154 -0.00252 1.91205 A34 1.90560 0.00038 -0.00896 0.00357 -0.00534 1.90026 A35 1.90945 0.00027 0.00703 -0.00283 0.00425 1.91370 A36 1.93316 0.00089 0.00081 0.00345 0.00431 1.93747 A37 1.93478 -0.00064 -0.00158 0.00020 -0.00139 1.93339 A38 1.86547 -0.00025 0.00360 -0.00286 0.00074 1.86621 A39 1.91457 -0.00063 -0.00082 -0.00155 -0.00253 1.91204 A40 1.93316 0.00089 0.00081 0.00347 0.00432 1.93748 A41 1.93478 -0.00064 -0.00158 0.00019 -0.00140 1.93338 A42 1.90560 0.00038 -0.00897 0.00358 -0.00534 1.90026 A43 1.90945 0.00027 0.00703 -0.00284 0.00425 1.91370 A44 1.86547 -0.00025 0.00360 -0.00286 0.00074 1.86621 A45 1.88385 -0.00065 0.00436 0.00163 0.00626 1.89011 A46 1.84534 0.00065 0.01024 -0.00493 0.00532 1.85066 A47 1.93024 0.00023 0.02946 -0.02025 0.00930 1.93954 A48 1.91271 0.00005 -0.01594 -0.00034 -0.01636 1.89635 A49 1.94979 0.00009 -0.01350 0.01326 -0.00108 1.94871 A50 1.93829 -0.00035 -0.01188 0.00941 -0.00324 1.93505 D1 0.14055 0.00031 0.01175 0.01285 0.02466 0.16522 D2 2.18816 0.00136 0.01635 0.03182 0.04785 2.23601 D3 -1.93738 -0.00104 0.01430 0.00495 0.01944 -1.91793 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.05303 -0.00015 -0.00288 -0.00159 -0.00453 2.04850 D6 -2.14146 0.00066 0.01380 -0.00143 0.01238 -2.12908 D7 -2.05303 0.00015 0.00288 0.00159 0.00453 -2.04850 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.08870 0.00081 0.01668 0.00016 0.01691 2.10560 D10 2.14145 -0.00066 -0.01380 0.00144 -0.01237 2.12908 D11 -2.08870 -0.00081 -0.01668 -0.00015 -0.01690 -2.10560 D12 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D13 1.07432 0.00073 0.00090 0.01236 0.01303 1.08735 D14 3.12008 0.00080 -0.01023 0.01025 -0.00017 3.11990 D15 -1.06342 0.00089 -0.00310 0.00752 0.00432 -1.05910 D16 -0.96044 -0.00034 0.00508 0.00403 0.00906 -0.95139 D17 1.08531 -0.00027 -0.00605 0.00192 -0.00414 1.08117 D18 -3.09819 -0.00018 0.00108 -0.00081 0.00035 -3.09784 D19 -3.04798 -0.00194 -0.00895 -0.01455 -0.02357 -3.07156 D20 -1.00223 -0.00186 -0.02008 -0.01667 -0.03678 -1.03900 D21 1.09746 -0.00177 -0.01295 -0.01939 -0.03228 1.06517 D22 1.88735 -0.00162 -0.03300 -0.02442 -0.05738 1.82997 D23 -2.31837 0.00084 -0.00781 -0.01977 -0.02759 -2.34596 D24 -0.23605 -0.00010 -0.01931 -0.02176 -0.04107 -0.27711 D25 0.23604 0.00010 0.01931 0.02177 0.04107 0.27711 D26 -1.88735 0.00162 0.03299 0.02442 0.05738 -1.82997 D27 2.31836 -0.00084 0.00781 0.01977 0.02760 2.34596 D28 -0.14055 -0.00031 -0.01175 -0.01286 -0.02467 -0.16522 D29 -2.18816 -0.00136 -0.01635 -0.03182 -0.04786 -2.23602 D30 1.93739 0.00104 -0.01431 -0.00494 -0.01944 1.91795 D31 0.96045 0.00034 -0.00509 -0.00403 -0.00906 0.95139 D32 -1.08530 0.00027 0.00605 -0.00193 0.00412 -1.08117 D33 3.09820 0.00018 -0.00109 0.00081 -0.00036 3.09785 D34 -1.07432 -0.00073 -0.00090 -0.01237 -0.01304 -1.08735 D35 -3.12007 -0.00080 0.01023 -0.01028 0.00015 -3.11992 D36 1.06343 -0.00089 0.00310 -0.00754 -0.00433 1.05910 D37 3.04799 0.00194 0.00894 0.01456 0.02358 3.07157 D38 1.00224 0.00186 0.02008 0.01666 0.03676 1.03900 D39 -1.09745 0.00177 0.01295 0.01940 0.03228 -1.06516 D40 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D41 -3.03811 -0.00036 -0.06995 -0.01124 -0.08136 -3.11947 D42 3.03812 0.00036 0.06995 0.01122 0.08134 3.11946 D43 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D44 1.02072 -0.00080 -0.00752 -0.00757 -0.01514 1.00558 D45 -0.98095 -0.00124 -0.01378 -0.00245 -0.01624 -0.99719 D46 -3.13676 -0.00089 0.02370 -0.02340 0.00004 -3.13672 D47 -2.02090 -0.00114 -0.07563 -0.01821 -0.09374 -2.11464 D48 2.26062 -0.00157 -0.08188 -0.01309 -0.09484 2.16578 D49 0.10481 -0.00123 -0.04441 -0.03403 -0.07856 0.02625 D50 -1.02072 0.00080 0.00753 0.00752 0.01510 -1.00562 D51 0.98095 0.00124 0.01377 0.00244 0.01622 0.99717 D52 3.13676 0.00089 -0.02369 0.02337 -0.00006 3.13671 D53 2.02089 0.00113 0.07564 0.01818 0.09372 2.11462 D54 -2.26063 0.00157 0.08188 0.01310 0.09485 -2.16578 D55 -0.10481 0.00123 0.04442 0.03403 0.07857 -0.02625 D56 1.09447 -0.00158 -0.00901 -0.00241 -0.01138 1.08309 D57 -3.06732 -0.00064 -0.01427 0.00315 -0.01101 -3.07833 D58 -1.03137 -0.00057 -0.01101 0.00013 -0.01077 -1.04214 D59 -0.93174 -0.00119 -0.01194 -0.00156 -0.01354 -0.94527 D60 1.18966 -0.00025 -0.01720 0.00400 -0.01317 1.17649 D61 -3.05758 -0.00018 -0.01394 0.00099 -0.01293 -3.07051 D62 -3.09430 -0.00111 0.02614 -0.02465 0.00125 -3.09304 D63 -0.97290 -0.00016 0.02087 -0.01909 0.00162 -0.97128 D64 1.06304 -0.00009 0.02414 -0.02211 0.00187 1.06491 D65 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D66 2.10476 0.00064 -0.01121 0.00566 -0.00555 2.09921 D67 -2.11061 0.00049 -0.00722 0.00443 -0.00276 -2.11337 D68 -2.10477 -0.00064 0.01121 -0.00567 0.00554 -2.09923 D69 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D70 2.06781 -0.00015 0.00399 -0.00123 0.00279 2.07060 D71 2.11061 -0.00049 0.00722 -0.00444 0.00275 2.11336 D72 -2.06781 0.00015 -0.00399 0.00123 -0.00279 -2.07061 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.09448 0.00158 0.00899 0.00248 0.01144 -1.08304 D75 0.93174 0.00119 0.01193 0.00159 0.01356 0.94530 D76 3.09429 0.00111 -0.02615 0.02469 -0.00123 3.09306 D77 3.06731 0.00064 0.01426 -0.00309 0.01106 3.07837 D78 -1.18966 0.00025 0.01720 -0.00399 0.01318 -1.17647 D79 0.97290 0.00016 -0.02089 0.01912 -0.00161 0.97129 D80 1.03136 0.00057 0.01099 -0.00008 0.01081 1.04218 D81 3.05758 0.00018 0.01393 -0.00097 0.01294 3.07052 D82 -1.06305 0.00009 -0.02415 0.02213 -0.00186 -1.06490 Item Value Threshold Converged? Maximum Force 0.007677 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.141596 0.001800 NO RMS Displacement 0.024288 0.001200 NO Predicted change in Energy=-1.469670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446658 -0.784411 -0.761797 2 8 0 1.717947 -1.150856 -0.258637 3 6 0 2.372612 -0.000041 0.236585 4 6 0 0.446675 0.784464 -0.761719 5 1 0 2.354006 -0.000094 1.335161 6 1 0 3.408103 -0.000032 -0.123150 7 8 0 1.717966 1.150834 -0.258524 8 1 0 0.343428 1.173350 -1.782277 9 1 0 0.343408 -1.173189 -1.782397 10 6 0 -0.615680 -0.667649 1.478081 11 6 0 -0.615638 0.667528 1.478126 12 6 0 -0.726902 1.297705 0.104139 13 6 0 -2.021632 0.778203 -0.577031 14 6 0 -2.021685 -0.778098 -0.577077 15 6 0 -0.726978 -1.297716 0.104048 16 1 0 -0.727334 2.389729 0.159952 17 1 0 -0.523433 1.278920 2.370535 18 1 0 -0.523502 -1.279109 2.370446 19 1 0 -0.727469 -2.389746 0.159782 20 1 0 -2.886257 -1.169513 -0.037377 21 1 0 -2.081371 -1.166833 -1.600146 22 1 0 -2.886184 1.169634 -0.037312 23 1 0 -2.081289 1.167009 -1.600074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415495 0.000000 3 C 2.306794 1.413578 0.000000 4 C 1.568875 2.369533 2.306792 0.000000 5 H 2.941150 2.066160 1.098734 2.941147 0.000000 6 H 3.129421 2.049238 1.096198 3.129419 1.799386 7 O 2.369532 2.301690 1.413579 1.415491 2.066158 8 H 2.210173 3.100438 3.093580 1.097010 3.890734 9 H 1.097011 2.052243 3.093579 2.210170 3.890735 10 C 2.481784 2.948813 3.304073 2.872965 3.047144 11 C 2.872952 3.430522 3.304044 2.481751 3.047120 12 C 2.542105 3.479130 3.362837 1.546095 3.562540 13 C 2.927176 4.219846 4.536189 2.475214 4.838226 14 C 2.475254 3.771632 4.536217 2.927199 4.838245 15 C 1.546154 2.476039 3.362883 2.542142 3.562573 16 H 3.507570 4.323234 3.914911 2.191951 4.072716 17 H 3.874264 4.223759 3.817926 3.316114 3.314744 18 H 3.316156 3.457257 3.817965 3.874279 3.314777 19 H 2.192027 2.773082 3.914982 3.507618 4.072768 20 H 3.432406 4.609555 5.394294 3.930792 5.541818 21 H 2.690726 4.029234 4.957111 3.301747 5.445170 22 H 3.930778 5.160590 5.394265 3.432356 5.541799 23 H 3.301706 4.648241 4.957070 2.690684 5.445142 6 7 8 9 10 6 H 0.000000 7 O 2.049239 0.000000 8 H 3.677195 2.052240 0.000000 9 H 3.677194 3.100433 2.346540 0.000000 10 C 4.381835 3.430536 3.865113 3.436006 0.000000 11 C 4.381804 2.948770 3.435970 3.865102 1.335176 12 C 4.339821 2.475980 2.172473 3.287841 2.400562 13 C 5.503969 3.771591 2.683704 3.294580 2.879353 14 C 5.504002 4.219864 3.294604 2.683759 2.492534 15 C 4.339873 3.479168 3.287881 2.172535 1.515698 16 H 4.784656 2.772990 2.529498 4.196855 3.331289 17 H 4.828162 3.457199 4.243635 4.900112 2.143388 18 H 4.828206 4.223777 4.900126 4.243685 1.085678 19 H 4.784740 4.323290 4.196911 2.529594 2.171641 20 H 6.402656 5.160599 4.354830 3.670946 2.775608 21 H 5.803212 4.648279 3.374801 2.431628 3.445710 22 H 6.402620 4.609500 3.670874 4.354815 3.290473 23 H 5.803164 4.029188 2.431561 3.374748 3.871565 11 12 13 14 15 11 C 0.000000 12 C 1.515698 0.000000 13 C 2.492536 1.552482 0.000000 14 C 2.879351 2.539582 1.556301 0.000000 15 C 2.400556 2.595421 2.539574 1.552482 0.000000 16 H 2.171643 1.093449 2.194395 3.500526 3.687868 17 H 1.085678 2.275589 3.344169 3.894163 3.437652 18 H 2.143390 3.437657 3.894169 3.344168 2.275590 19 H 3.331284 3.687870 3.500522 2.194394 1.093451 20 H 3.290467 3.281768 2.198272 1.091772 2.167700 21 H 3.871564 3.288331 2.198522 1.096059 2.180777 22 H 2.775616 2.167697 1.091772 2.198265 3.281764 23 H 3.445711 2.180777 1.096060 2.198526 3.288322 16 17 18 19 20 16 H 0.000000 17 H 2.482368 0.000000 18 H 4.288147 2.558029 0.000000 19 H 4.779474 4.288142 2.482368 0.000000 20 H 4.167504 4.168429 3.375239 2.487610 0.000000 21 H 4.192910 4.916827 4.266751 2.534939 1.757866 22 H 2.487605 3.375243 4.168442 4.167503 2.339147 23 H 2.534942 4.266753 4.916831 4.192902 2.923924 21 22 23 21 H 0.000000 22 H 2.923911 0.000000 23 H 2.333842 1.757865 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 0.437833 -0.784407 -0.757358 2 8 0 1.709124 -1.150845 -0.254198 3 6 0 2.363782 -0.000027 0.241024 4 6 0 0.437841 0.784468 -0.757280 5 1 0 2.345177 -0.000080 1.339600 6 1 0 3.399274 -0.000013 -0.118710 7 8 0 1.709131 1.150845 -0.254084 8 1 0 0.334593 1.173354 -1.777838 9 1 0 0.334585 -1.173186 -1.777958 10 6 0 -0.624506 -0.667650 1.482520 11 6 0 -0.624471 0.667526 1.482565 12 6 0 -0.735738 1.297703 0.108579 13 6 0 -2.030465 0.778194 -0.572592 14 6 0 -2.030511 -0.778107 -0.572638 15 6 0 -0.735801 -1.297718 0.108487 16 1 0 -0.736175 2.389727 0.164391 17 1 0 -0.532268 1.278919 2.374975 18 1 0 -0.532325 -1.279110 2.374886 19 1 0 -0.736286 -2.389748 0.164221 20 1 0 -2.895080 -1.169526 -0.032938 21 1 0 -2.090195 -1.166842 -1.595707 22 1 0 -2.895019 1.169621 -0.032872 23 1 0 -2.090124 1.167000 -1.595635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0385424 1.1668427 1.0596272 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2939225849 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= 225 RedAO= T EigKep= 8.38D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000391 0.000007 Ang= -0.04 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. 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) = -500.601857788 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0091 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 -0.004319086 0.006420454 -0.000834193 2 8 0.002937607 0.000575917 -0.001127440 3 6 0.001534895 0.000000660 0.001674298 4 6 -0.004307081 -0.006429891 -0.000846428 5 1 0.000366744 -0.000000256 0.000943595 6 1 0.001295380 -0.000000161 0.000293546 7 8 0.002942885 -0.000576071 -0.001126586 8 1 0.001350890 0.001507336 -0.000120266 9 1 0.001349110 -0.001508959 -0.000118273 10 6 0.000023324 -0.003719952 -0.001809188 11 6 0.000021209 0.003721219 -0.001805781 12 6 -0.000431049 -0.001502042 0.003593856 13 6 -0.000912286 -0.000995504 0.000483827 14 6 -0.000907312 0.000996437 0.000481484 15 6 -0.000415525 0.001509093 0.003582497 16 1 0.001478870 0.000011710 -0.001833067 17 1 -0.000421353 -0.000259636 0.000391860 18 1 -0.000421748 0.000259678 0.000391968 19 1 0.001481839 -0.000010199 -0.001835334 20 1 -0.001308159 -0.000012096 0.000015737 21 1 -0.000015640 -0.000282583 -0.000205699 22 1 -0.001308057 0.000012717 0.000015351 23 1 -0.000015456 0.000282131 -0.000205765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006429891 RMS 0.001874284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004286454 RMS 0.000912167 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 DE= -1.75D-03 DEPred=-1.47D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 8.4853D-01 9.4315D-01 Trust test= 1.19D+00 RLast= 3.14D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00597 0.00947 0.01297 0.01588 0.02108 Eigenvalues --- 0.02265 0.02550 0.02791 0.03323 0.03922 Eigenvalues --- 0.04711 0.04825 0.04890 0.05072 0.05210 Eigenvalues --- 0.05306 0.05430 0.06168 0.06720 0.06947 Eigenvalues --- 0.07048 0.07290 0.07885 0.07940 0.08010 Eigenvalues --- 0.08380 0.08853 0.08980 0.09793 0.10628 Eigenvalues --- 0.11808 0.11917 0.12250 0.12492 0.15844 Eigenvalues --- 0.15990 0.17189 0.17234 0.19030 0.22768 Eigenvalues --- 0.25283 0.28497 0.29228 0.31559 0.32464 Eigenvalues --- 0.32810 0.33060 0.33221 0.33765 0.34041 Eigenvalues --- 0.34903 0.35005 0.35261 0.35277 0.35842 Eigenvalues --- 0.36561 0.36777 0.36824 0.38655 0.40500 Eigenvalues --- 0.41266 0.46970 0.50452 RFO step: Lambda=-5.57822245D-04 EMin= 5.96659826D-03 Quartic linear search produced a step of 0.26475. Iteration 1 RMS(Cart)= 0.01253516 RMS(Int)= 0.00016689 Iteration 2 RMS(Cart)= 0.00015656 RMS(Int)= 0.00010326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67490 0.00428 0.00329 0.00788 0.01117 2.68607 R2 2.96474 -0.00418 -0.00895 -0.01235 -0.02140 2.94334 R3 2.07305 0.00052 -0.00092 0.00081 -0.00011 2.07294 R4 2.92181 0.00166 -0.00744 0.01057 0.00310 2.92490 R5 2.67128 0.00050 0.00233 -0.00006 0.00228 2.67356 R6 2.07631 0.00094 -0.00186 0.00246 0.00060 2.07691 R7 2.07151 0.00113 -0.00181 0.00229 0.00048 2.07200 R8 2.67128 0.00049 0.00233 -0.00006 0.00228 2.67356 R9 2.67489 0.00429 0.00329 0.00789 0.01118 2.68607 R10 2.07305 0.00052 -0.00092 0.00081 -0.00011 2.07294 R11 2.92170 0.00169 -0.00748 0.01093 0.00343 2.92512 R12 2.52312 0.00169 0.00263 -0.00136 0.00137 2.52448 R13 2.86425 -0.00205 -0.00461 -0.00344 -0.00801 2.85624 R14 2.05163 0.00014 -0.00006 0.00009 0.00004 2.05167 R15 2.86425 -0.00205 -0.00461 -0.00345 -0.00802 2.85624 R16 2.05163 0.00014 -0.00006 0.00009 0.00004 2.05167 R17 2.93377 0.00170 0.00265 0.00305 0.00570 2.93947 R18 2.06632 -0.00008 -0.00016 -0.00016 -0.00032 2.06600 R19 2.94098 -0.00081 0.00023 -0.00228 -0.00207 2.93891 R20 2.06315 0.00105 0.00018 0.00131 0.00149 2.06464 R21 2.07125 0.00029 -0.00004 0.00077 0.00073 2.07199 R22 2.93377 0.00170 0.00265 0.00306 0.00571 2.93947 R23 2.06315 0.00105 0.00018 0.00131 0.00149 2.06464 R24 2.07125 0.00029 -0.00004 0.00077 0.00073 2.07199 R25 2.06632 -0.00008 -0.00016 -0.00016 -0.00032 2.06600 A1 1.83263 -0.00038 0.00196 -0.00125 0.00065 1.83328 A2 1.90021 -0.00081 -0.00455 -0.01000 -0.01460 1.88562 A3 1.97875 0.00069 -0.00471 0.00147 -0.00320 1.97555 A4 1.93312 0.00043 0.00625 0.00851 0.01474 1.94786 A5 1.90919 0.00024 0.00219 -0.00096 0.00123 1.91041 A6 1.90911 -0.00015 -0.00060 0.00241 0.00159 1.91070 A7 1.90680 0.00186 -0.00327 0.00223 -0.00135 1.90545 A8 1.92027 0.00091 -0.00211 0.00490 0.00280 1.92306 A9 1.89918 0.00090 -0.00179 0.00120 -0.00054 1.89865 A10 1.90248 -0.00306 -0.00061 -0.00943 -0.01026 1.89222 A11 1.92209 -0.00058 0.00838 -0.00293 0.00544 1.92753 A12 1.92026 0.00091 -0.00211 0.00490 0.00280 1.92306 A13 1.89918 0.00090 -0.00179 0.00121 -0.00054 1.89865 A14 1.83263 -0.00038 0.00196 -0.00125 0.00064 1.83328 A15 1.93312 0.00043 0.00626 0.00850 0.01473 1.94786 A16 1.90920 0.00024 0.00220 -0.00100 0.00119 1.91039 A17 1.90021 -0.00081 -0.00455 -0.01000 -0.01459 1.88562 A18 1.97874 0.00069 -0.00471 0.00148 -0.00318 1.97556 A19 1.90909 -0.00015 -0.00060 0.00244 0.00162 1.91071 A20 1.90680 0.00186 -0.00327 0.00223 -0.00135 1.90545 A21 1.99954 -0.00033 -0.00009 -0.00122 -0.00139 1.99815 A22 2.16902 -0.00027 0.00076 -0.00304 -0.00280 2.16622 A23 2.11441 0.00060 0.00052 0.00439 0.00438 2.11879 A24 1.99955 -0.00033 -0.00009 -0.00124 -0.00141 1.99813 A25 2.16902 -0.00027 0.00076 -0.00302 -0.00278 2.16623 A26 2.11441 0.00060 0.00051 0.00440 0.00439 2.11880 A27 1.89013 0.00019 0.00166 0.00346 0.00517 1.89530 A28 1.85067 0.00054 0.00141 0.00245 0.00386 1.85453 A29 1.93951 -0.00087 0.00245 -0.01333 -0.01089 1.92861 A30 1.89635 -0.00019 -0.00433 -0.00152 -0.00586 1.89049 A31 1.94871 0.00033 -0.00029 0.00843 0.00810 1.95681 A32 1.93506 0.00002 -0.00086 0.00042 -0.00045 1.93460 A33 1.91205 -0.00038 -0.00067 -0.00189 -0.00259 1.90946 A34 1.90026 0.00071 -0.00141 0.00391 0.00251 1.90277 A35 1.91370 -0.00012 0.00113 -0.00038 0.00076 1.91446 A36 1.93747 0.00022 0.00114 -0.00102 0.00013 1.93760 A37 1.93339 -0.00023 -0.00037 0.00050 0.00015 1.93354 A38 1.86621 -0.00019 0.00020 -0.00102 -0.00083 1.86538 A39 1.91204 -0.00037 -0.00067 -0.00187 -0.00257 1.90947 A40 1.93748 0.00022 0.00114 -0.00104 0.00010 1.93759 A41 1.93338 -0.00022 -0.00037 0.00052 0.00017 1.93355 A42 1.90026 0.00071 -0.00141 0.00390 0.00250 1.90276 A43 1.91370 -0.00012 0.00113 -0.00037 0.00077 1.91446 A44 1.86621 -0.00019 0.00020 -0.00103 -0.00084 1.86538 A45 1.89011 0.00019 0.00166 0.00352 0.00522 1.89533 A46 1.85066 0.00054 0.00141 0.00248 0.00389 1.85455 A47 1.93954 -0.00088 0.00246 -0.01340 -0.01096 1.92858 A48 1.89635 -0.00019 -0.00433 -0.00152 -0.00586 1.89049 A49 1.94871 0.00033 -0.00029 0.00843 0.00810 1.95680 A50 1.93505 0.00003 -0.00086 0.00041 -0.00046 1.93460 D1 0.16522 0.00042 0.00653 0.01462 0.02121 0.18643 D2 2.23601 0.00031 0.01267 0.01895 0.03153 2.26754 D3 -1.91793 -0.00001 0.00515 0.01579 0.02106 -1.89688 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.04850 -0.00096 -0.00120 -0.00827 -0.00954 2.03897 D6 -2.12908 -0.00073 0.00328 -0.00050 0.00277 -2.12632 D7 -2.04850 0.00096 0.00120 0.00826 0.00953 -2.03897 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 2.10560 0.00024 0.00448 0.00777 0.01230 2.11790 D10 2.12908 0.00073 -0.00327 0.00050 -0.00277 2.12631 D11 -2.10560 -0.00024 -0.00447 -0.00777 -0.01230 -2.11790 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.08735 -0.00002 0.00345 -0.00115 0.00219 1.08954 D14 3.11990 0.00013 -0.00005 0.00007 -0.00005 3.11985 D15 -1.05910 0.00000 0.00114 -0.00543 -0.00435 -1.06346 D16 -0.95139 -0.00013 0.00240 0.00014 0.00253 -0.94886 D17 1.08117 0.00002 -0.00110 0.00137 0.00029 1.08145 D18 -3.09784 -0.00011 0.00009 -0.00413 -0.00401 -3.10186 D19 -3.07156 -0.00071 -0.00624 -0.01125 -0.01750 -3.08906 D20 -1.03900 -0.00056 -0.00974 -0.01003 -0.01974 -1.05875 D21 1.06517 -0.00069 -0.00855 -0.01553 -0.02404 1.04113 D22 1.82997 -0.00038 -0.01519 -0.02003 -0.03523 1.79474 D23 -2.34596 0.00002 -0.00731 -0.01988 -0.02715 -2.37311 D24 -0.27711 -0.00014 -0.01087 -0.02315 -0.03394 -0.31105 D25 0.27711 0.00014 0.01087 0.02315 0.03394 0.31105 D26 -1.82997 0.00038 0.01519 0.02003 0.03523 -1.79474 D27 2.34596 -0.00002 0.00731 0.01987 0.02715 2.37311 D28 -0.16522 -0.00042 -0.00653 -0.01462 -0.02121 -0.18642 D29 -2.23602 -0.00031 -0.01267 -0.01893 -0.03152 -2.26753 D30 1.91795 0.00000 -0.00515 -0.01583 -0.02109 1.89686 D31 0.95139 0.00013 -0.00240 -0.00017 -0.00255 0.94884 D32 -1.08117 -0.00002 0.00109 -0.00134 -0.00027 -1.08144 D33 3.09785 0.00011 -0.00009 0.00413 0.00401 3.10185 D34 -1.08735 0.00003 -0.00345 0.00115 -0.00219 -1.08954 D35 -3.11992 -0.00013 0.00004 -0.00002 0.00009 -3.11983 D36 1.05910 0.00000 -0.00115 0.00545 0.00437 1.06347 D37 3.07157 0.00071 0.00624 0.01121 0.01746 3.08903 D38 1.03900 0.00056 0.00973 0.01004 0.01975 1.05875 D39 -1.06516 0.00069 0.00855 0.01550 0.02402 -1.04114 D40 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D41 -3.11947 0.00032 -0.02154 -0.00719 -0.02865 3.13506 D42 3.11946 -0.00032 0.02154 0.00722 0.02868 -3.13505 D43 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00002 D44 1.00558 -0.00022 -0.00401 -0.00046 -0.00447 1.00111 D45 -0.99719 -0.00087 -0.00430 -0.00444 -0.00872 -1.00591 D46 -3.13672 -0.00098 0.00001 -0.00943 -0.00939 3.13708 D47 -2.11464 0.00009 -0.02482 -0.00734 -0.03220 -2.14683 D48 2.16578 -0.00055 -0.02511 -0.01132 -0.03645 2.12933 D49 0.02625 -0.00067 -0.02080 -0.01631 -0.03712 -0.01087 D50 -1.00562 0.00023 0.00400 0.00057 0.00457 -1.00105 D51 0.99717 0.00087 0.00430 0.00448 0.00876 1.00594 D52 3.13671 0.00098 -0.00002 0.00948 0.00945 -3.13703 D53 2.11462 -0.00009 0.02481 0.00741 0.03226 2.14687 D54 -2.16578 0.00055 0.02511 0.01131 0.03645 -2.12933 D55 -0.02625 0.00067 0.02080 0.01631 0.03713 0.01089 D56 1.08309 -0.00039 -0.00301 0.00068 -0.00231 1.08078 D57 -3.07833 0.00009 -0.00292 0.00071 -0.00219 -3.08052 D58 -1.04214 0.00020 -0.00285 0.00150 -0.00133 -1.04347 D59 -0.94527 -0.00080 -0.00358 -0.00387 -0.00745 -0.95273 D60 1.17649 -0.00031 -0.00349 -0.00384 -0.00733 1.16915 D61 -3.07051 -0.00020 -0.00342 -0.00305 -0.00647 -3.07698 D62 -3.09304 -0.00110 0.00033 -0.01369 -0.01335 -3.10640 D63 -0.97128 -0.00062 0.00043 -0.01365 -0.01323 -0.98451 D64 1.06491 -0.00051 0.00049 -0.01286 -0.01237 1.05254 D65 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00001 D66 2.09921 0.00078 -0.00147 0.00301 0.00153 2.10074 D67 -2.11337 0.00054 -0.00073 0.00139 0.00065 -2.11272 D68 -2.09923 -0.00078 0.00147 -0.00297 -0.00149 -2.10072 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D70 2.07060 -0.00024 0.00074 -0.00161 -0.00086 2.06973 D71 2.11336 -0.00054 0.00073 -0.00136 -0.00063 2.11273 D72 -2.07061 0.00024 -0.00074 0.00162 0.00087 -2.06974 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.08304 0.00039 0.00303 -0.00083 0.00217 -1.08087 D75 0.94530 0.00080 0.00359 0.00381 0.00739 0.95269 D76 3.09306 0.00110 -0.00033 0.01361 0.01328 3.10634 D77 3.07837 -0.00010 0.00293 -0.00083 0.00208 3.08045 D78 -1.17647 0.00032 0.00349 0.00380 0.00730 -1.16917 D79 0.97129 0.00062 -0.00043 0.01360 0.01319 0.98447 D80 1.04218 -0.00021 0.00286 -0.00162 0.00122 1.04340 D81 3.07052 0.00020 0.00343 0.00302 0.00644 3.07696 D82 -1.06490 0.00051 -0.00049 0.01282 0.01233 -1.05258 Item Value Threshold Converged? Maximum Force 0.004286 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.060180 0.001800 NO RMS Displacement 0.012543 0.001200 NO Predicted change in Energy=-3.667240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448261 -0.778762 -0.773817 2 8 0 1.726849 -1.147640 -0.274281 3 6 0 2.372111 -0.000075 0.243746 4 6 0 0.448310 0.778786 -0.773781 5 1 0 2.322160 -0.000100 1.341662 6 1 0 3.415876 -0.000101 -0.092060 7 8 0 1.726923 1.147558 -0.274225 8 1 0 0.350859 1.182698 -1.788996 9 1 0 0.350783 -1.182625 -1.789048 10 6 0 -0.608167 -0.667980 1.472022 11 6 0 -0.608178 0.667918 1.472094 12 6 0 -0.719879 1.294414 0.101137 13 6 0 -2.025785 0.777668 -0.567564 14 6 0 -2.025769 -0.777536 -0.567655 15 6 0 -0.719865 -1.294351 0.101003 16 1 0 -0.711619 2.386749 0.145829 17 1 0 -0.541040 1.276806 2.368469 18 1 0 -0.541039 -1.276956 2.368337 19 1 0 -0.711627 -2.386689 0.145607 20 1 0 -2.885711 -1.169393 -0.019352 21 1 0 -2.096126 -1.166553 -1.590354 22 1 0 -2.885731 1.169455 -0.019217 23 1 0 -2.096147 1.166796 -1.590220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.421406 0.000000 3 C 2.311490 1.414787 0.000000 4 C 1.557548 2.365435 2.311492 0.000000 5 H 2.931392 2.069424 1.099051 2.931394 0.000000 6 H 3.142903 2.050088 1.096453 3.142905 1.803267 7 O 2.365434 2.295199 1.414788 1.421407 2.069424 8 H 2.210747 3.101320 3.101041 1.096952 3.884077 9 H 1.096951 2.046778 3.101039 2.210750 3.884074 10 C 2.484372 2.954987 3.291933 2.872788 3.008301 11 C 2.872815 3.434885 3.291987 2.484435 3.008346 12 C 2.535380 3.477218 3.355062 1.547908 3.531100 13 C 2.930174 4.227894 4.539229 2.482675 4.811932 14 C 2.482605 3.782220 4.539181 2.930136 4.811900 15 C 1.547792 2.479671 3.354973 2.535306 3.531039 16 H 3.494500 4.314455 3.900757 2.185557 4.041148 17 H 3.883045 4.243276 3.825092 3.331753 3.298900 18 H 3.331673 3.484749 3.825018 3.883014 3.298839 19 H 2.185431 2.767257 3.900641 3.494419 4.041066 20 H 3.440520 4.619651 5.392701 3.934497 5.508314 21 H 2.700189 4.043210 4.968877 3.305343 5.429418 22 H 3.934523 5.168160 5.392759 3.440613 5.508355 23 H 3.305408 4.658713 4.968938 2.700256 5.429457 6 7 8 9 10 6 H 0.000000 7 O 2.050090 0.000000 8 H 3.697693 2.046782 0.000000 9 H 3.697692 3.101323 2.365324 0.000000 10 C 4.368677 3.434851 3.870269 3.437880 0.000000 11 C 4.368734 2.955061 3.437945 3.870293 1.335899 12 C 4.337921 2.479778 2.175216 3.294668 2.396413 13 C 5.517490 3.782285 2.702663 3.314038 2.873925 14 C 5.517435 4.227858 3.313994 2.702573 2.486338 15 C 4.337822 3.477137 3.294589 2.175100 1.511460 16 H 4.773872 2.767403 2.514387 4.196770 3.331795 17 H 4.831343 3.484852 4.253100 4.912138 2.142503 18 H 4.831262 4.243237 4.912108 4.253011 1.085698 19 H 4.773737 4.314358 4.196676 2.514234 2.173486 20 H 6.409565 5.168134 4.374855 3.688752 2.768179 21 H 5.829894 4.658649 3.397967 2.455016 3.441038 22 H 6.409634 4.619749 3.688876 4.374884 3.284396 23 H 5.829968 4.043275 2.455118 3.398055 3.867533 11 12 13 14 15 11 C 0.000000 12 C 1.511456 0.000000 13 C 2.486334 1.555499 0.000000 14 C 2.873931 2.538820 1.555204 0.000000 15 C 2.396428 2.588765 2.538832 1.555502 0.000000 16 H 2.173490 1.093280 2.196612 3.499821 3.681382 17 H 1.085698 2.274443 3.327746 3.878861 3.432817 18 H 2.142498 3.432802 3.878848 3.327746 2.274442 19 H 3.331801 3.681380 3.499825 2.196607 1.093279 20 H 3.284399 3.282634 2.197966 1.092560 2.172784 21 H 3.867539 3.288093 2.197963 1.096448 2.184288 22 H 2.768175 2.172789 1.092561 2.197975 3.282647 23 H 3.441031 2.184281 1.096447 2.197958 3.288104 16 17 18 19 20 16 H 0.000000 17 H 2.490221 0.000000 18 H 4.288517 2.553762 0.000000 19 H 4.773437 4.288521 2.490209 0.000000 20 H 4.171343 4.145245 3.348151 2.497131 0.000000 21 H 4.190124 4.905158 4.254612 2.533600 1.758266 22 H 2.497159 3.348155 4.145229 4.171337 2.338848 23 H 2.533588 4.254606 4.905146 4.190136 2.923836 21 22 23 21 H 0.000000 22 H 2.923847 0.000000 23 H 2.333349 1.758267 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 0.439731 -0.778799 -0.763809 2 8 0 1.716212 -1.147588 -0.258849 3 6 0 2.359233 0.000041 0.261816 4 6 0 0.439716 0.778750 -0.763886 5 1 0 2.304644 0.000094 1.359511 6 1 0 3.404407 0.000034 -0.069577 7 8 0 1.716191 1.147611 -0.258960 8 1 0 0.346538 1.182584 -1.779533 9 1 0 0.346559 -1.182740 -1.779413 10 6 0 -0.626180 -0.667898 1.477539 11 6 0 -0.626246 0.668001 1.477515 12 6 0 -0.732180 1.294393 0.106052 13 6 0 -2.035228 0.777544 -0.568122 14 6 0 -2.035148 -0.777659 -0.568100 15 6 0 -0.732059 -1.294372 0.106106 16 1 0 -0.724153 2.386731 0.150699 17 1 0 -0.562921 1.276956 2.374121 18 1 0 -0.562815 -1.276806 2.374175 19 1 0 -0.723966 -2.386706 0.150823 20 1 0 -2.897383 -1.169512 -0.023406 21 1 0 -2.101169 -1.166753 -1.591059 22 1 0 -2.897499 1.169336 -0.023441 23 1 0 -2.101285 1.166596 -1.591094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0443409 1.1644036 1.0590017 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.2186628250 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= 225 RedAO= T EigKep= 8.31D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 0.000972 -0.000015 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. 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) = -500.602328425 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0091 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 -0.001527161 0.001622685 0.000378206 2 8 0.001815984 0.000522553 -0.000772684 3 6 -0.001275404 -0.000000472 -0.000428515 4 6 -0.001553346 -0.001605320 0.000400920 5 1 0.000614344 0.000000112 0.000608917 6 1 0.000874559 0.000000260 0.000666745 7 8 0.001809588 -0.000522089 -0.000773524 8 1 0.000384987 0.000465384 -0.000094900 9 1 0.000387713 -0.000462845 -0.000098464 10 6 -0.000511727 -0.002536374 -0.000048201 11 6 -0.000507840 0.002535007 -0.000053143 12 6 -0.000707178 -0.000130772 0.000864619 13 6 -0.000231026 -0.000374380 0.000063499 14 6 -0.000236752 0.000373799 0.000067730 15 6 -0.000740352 0.000114828 0.000889397 16 1 0.000973971 0.000032306 -0.000977312 17 1 0.000245585 -0.000035539 0.000172512 18 1 0.000246389 0.000035061 0.000172305 19 1 0.000970533 -0.000033849 -0.000974700 20 1 -0.000620109 -0.000045054 -0.000023891 21 1 0.000103858 -0.000212192 -0.000008102 22 1 -0.000619910 0.000044354 -0.000023339 23 1 0.000103294 0.000212538 -0.000008074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002536374 RMS 0.000801759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059614 RMS 0.000398664 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -4.71D-04 DEPred=-3.67D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.4270D+00 4.8946D-01 Trust test= 1.28D+00 RLast= 1.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00598 0.00825 0.01294 0.01826 0.02109 Eigenvalues --- 0.02250 0.02556 0.02795 0.03323 0.03935 Eigenvalues --- 0.04563 0.04718 0.04874 0.05094 0.05195 Eigenvalues --- 0.05308 0.05421 0.05854 0.06722 0.06972 Eigenvalues --- 0.07060 0.07337 0.07864 0.07919 0.07993 Eigenvalues --- 0.08365 0.08844 0.08980 0.10012 0.10508 Eigenvalues --- 0.11725 0.11855 0.12212 0.12458 0.15786 Eigenvalues --- 0.15999 0.17196 0.17303 0.18976 0.23012 Eigenvalues --- 0.25149 0.28482 0.28734 0.31658 0.32464 Eigenvalues --- 0.32862 0.33060 0.33236 0.33837 0.34111 Eigenvalues --- 0.34903 0.34975 0.35266 0.35277 0.35728 Eigenvalues --- 0.36491 0.36824 0.36849 0.38722 0.40481 Eigenvalues --- 0.41199 0.43626 0.49366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-6.08231065D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43819 -0.43819 Iteration 1 RMS(Cart)= 0.00797059 RMS(Int)= 0.00008564 Iteration 2 RMS(Cart)= 0.00009095 RMS(Int)= 0.00004417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68607 0.00162 0.00489 0.00137 0.00627 2.69234 R2 2.94334 -0.00097 -0.00938 -0.00149 -0.01088 2.93246 R3 2.07294 0.00023 -0.00005 0.00014 0.00009 2.07303 R4 2.92490 0.00067 0.00136 -0.00079 0.00056 2.92546 R5 2.67356 -0.00028 0.00100 -0.00188 -0.00089 2.67267 R6 2.07691 0.00058 0.00026 0.00104 0.00131 2.07821 R7 2.07200 0.00063 0.00021 0.00098 0.00119 2.07318 R8 2.67356 -0.00028 0.00100 -0.00188 -0.00089 2.67267 R9 2.68607 0.00162 0.00490 0.00135 0.00625 2.69232 R10 2.07294 0.00022 -0.00005 0.00013 0.00009 2.07302 R11 2.92512 0.00062 0.00150 -0.00170 -0.00021 2.92491 R12 2.52448 0.00206 0.00060 0.00597 0.00659 2.53107 R13 2.85624 -0.00009 -0.00351 0.00040 -0.00310 2.85315 R14 2.05167 0.00014 0.00002 0.00034 0.00036 2.05203 R15 2.85624 -0.00009 -0.00351 0.00043 -0.00308 2.85316 R16 2.05167 0.00014 0.00002 0.00034 0.00036 2.05203 R17 2.93947 0.00070 0.00250 0.00080 0.00330 2.94276 R18 2.06600 0.00000 -0.00014 0.00012 -0.00002 2.06598 R19 2.93891 0.00013 -0.00091 0.00194 0.00104 2.93995 R20 2.06464 0.00049 0.00065 0.00046 0.00112 2.06576 R21 2.07199 0.00008 0.00032 -0.00018 0.00015 2.07213 R22 2.93947 0.00070 0.00250 0.00078 0.00328 2.94276 R23 2.06464 0.00049 0.00065 0.00046 0.00112 2.06576 R24 2.07199 0.00008 0.00032 -0.00018 0.00014 2.07213 R25 2.06600 0.00000 -0.00014 0.00012 -0.00002 2.06598 A1 1.83328 -0.00029 0.00028 -0.00033 -0.00013 1.83315 A2 1.88562 -0.00033 -0.00640 -0.00224 -0.00862 1.87700 A3 1.97555 0.00057 -0.00140 0.00386 0.00250 1.97805 A4 1.94786 0.00009 0.00646 0.00008 0.00655 1.95441 A5 1.91041 0.00018 0.00054 0.00134 0.00188 1.91229 A6 1.91070 -0.00022 0.00070 -0.00260 -0.00197 1.90872 A7 1.90545 0.00060 -0.00059 -0.00285 -0.00373 1.90172 A8 1.92306 0.00045 0.00123 0.00193 0.00319 1.92625 A9 1.89865 0.00031 -0.00024 0.00121 0.00104 1.89969 A10 1.89222 -0.00074 -0.00450 0.00035 -0.00436 1.88786 A11 1.92753 -0.00078 0.00238 -0.00652 -0.00415 1.92338 A12 1.92306 0.00045 0.00123 0.00193 0.00319 1.92625 A13 1.89865 0.00031 -0.00023 0.00121 0.00104 1.89968 A14 1.83328 -0.00029 0.00028 -0.00032 -0.00012 1.83316 A15 1.94786 0.00009 0.00646 0.00010 0.00657 1.95442 A16 1.91039 0.00019 0.00052 0.00144 0.00195 1.91234 A17 1.88562 -0.00033 -0.00640 -0.00225 -0.00863 1.87699 A18 1.97556 0.00057 -0.00140 0.00382 0.00247 1.97803 A19 1.91071 -0.00023 0.00071 -0.00267 -0.00203 1.90868 A20 1.90545 0.00060 -0.00059 -0.00285 -0.00372 1.90172 A21 1.99815 -0.00029 -0.00061 -0.00022 -0.00084 1.99731 A22 2.16622 0.00001 -0.00123 -0.00047 -0.00177 2.16445 A23 2.11879 0.00029 0.00192 0.00075 0.00260 2.12139 A24 1.99813 -0.00029 -0.00062 -0.00015 -0.00079 1.99735 A25 2.16623 0.00000 -0.00122 -0.00051 -0.00180 2.16443 A26 2.11880 0.00028 0.00192 0.00072 0.00257 2.12137 A27 1.89530 0.00019 0.00227 -0.00012 0.00216 1.89746 A28 1.85453 -0.00008 0.00169 -0.00267 -0.00098 1.85355 A29 1.92861 -0.00049 -0.00477 -0.00715 -0.01192 1.91669 A30 1.89049 0.00002 -0.00257 0.00095 -0.00163 1.88887 A31 1.95681 0.00014 0.00355 0.00476 0.00831 1.96513 A32 1.93460 0.00022 -0.00020 0.00391 0.00368 1.93829 A33 1.90946 -0.00002 -0.00114 0.00054 -0.00060 1.90886 A34 1.90277 0.00031 0.00110 0.00179 0.00289 1.90566 A35 1.91446 -0.00023 0.00033 -0.00235 -0.00201 1.91245 A36 1.93760 0.00010 0.00005 0.00024 0.00029 1.93789 A37 1.93354 -0.00009 0.00007 0.00064 0.00071 1.93425 A38 1.86538 -0.00007 -0.00037 -0.00091 -0.00127 1.86410 A39 1.90947 -0.00002 -0.00113 0.00049 -0.00064 1.90883 A40 1.93759 0.00010 0.00005 0.00030 0.00034 1.93792 A41 1.93355 -0.00009 0.00007 0.00060 0.00068 1.93423 A42 1.90276 0.00031 0.00110 0.00183 0.00292 1.90568 A43 1.91446 -0.00023 0.00034 -0.00237 -0.00203 1.91244 A44 1.86538 -0.00007 -0.00037 -0.00090 -0.00127 1.86411 A45 1.89533 0.00019 0.00229 -0.00025 0.00205 1.89738 A46 1.85455 -0.00008 0.00171 -0.00275 -0.00105 1.85350 A47 1.92858 -0.00048 -0.00480 -0.00699 -0.01179 1.91679 A48 1.89049 0.00003 -0.00257 0.00094 -0.00163 1.88886 A49 1.95680 0.00014 0.00355 0.00479 0.00834 1.96514 A50 1.93460 0.00022 -0.00020 0.00393 0.00370 1.93830 D1 0.18643 0.00026 0.00929 0.00987 0.01918 0.20560 D2 2.26754 0.00005 0.01382 0.00869 0.02249 2.29002 D3 -1.89688 -0.00010 0.00923 0.00632 0.01559 -1.88129 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 2.03897 -0.00052 -0.00418 -0.00280 -0.00702 2.03195 D6 -2.12632 -0.00061 0.00121 -0.00512 -0.00392 -2.13023 D7 -2.03897 0.00052 0.00418 0.00282 0.00703 -2.03194 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 2.11790 -0.00009 0.00539 -0.00231 0.00311 2.12102 D10 2.12631 0.00061 -0.00121 0.00512 0.00392 2.13023 D11 -2.11790 0.00010 -0.00539 0.00232 -0.00311 -2.12101 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.08954 0.00000 0.00096 0.00343 0.00434 1.09388 D14 3.11985 0.00008 -0.00002 0.00297 0.00290 3.12275 D15 -1.06346 0.00002 -0.00191 0.00216 0.00022 -1.06324 D16 -0.94886 -0.00011 0.00111 0.00060 0.00172 -0.94714 D17 1.08145 -0.00003 0.00013 0.00014 0.00028 1.08173 D18 -3.10186 -0.00009 -0.00176 -0.00068 -0.00240 -3.10426 D19 -3.08906 -0.00020 -0.00767 0.00131 -0.00636 -3.09542 D20 -1.05875 -0.00012 -0.00865 0.00085 -0.00780 -1.06655 D21 1.04113 -0.00018 -0.01054 0.00003 -0.01048 1.03065 D22 1.79474 0.00006 -0.01544 -0.01318 -0.02864 1.76610 D23 -2.37311 -0.00043 -0.01190 -0.01925 -0.03111 -2.40422 D24 -0.31105 -0.00030 -0.01487 -0.01693 -0.03174 -0.34280 D25 0.31105 0.00030 0.01487 0.01694 0.03175 0.34280 D26 -1.79474 -0.00006 0.01544 0.01318 0.02864 -1.76610 D27 2.37311 0.00043 0.01190 0.01926 0.03112 2.40422 D28 -0.18642 -0.00026 -0.00929 -0.00988 -0.01919 -0.20561 D29 -2.26753 -0.00005 -0.01381 -0.00872 -0.02252 -2.29005 D30 1.89686 0.00010 -0.00924 -0.00623 -0.01551 1.88134 D31 0.94884 0.00011 -0.00112 -0.00054 -0.00167 0.94717 D32 -1.08144 0.00003 -0.00012 -0.00020 -0.00033 -1.08177 D33 3.10185 0.00009 0.00176 0.00068 0.00241 3.10426 D34 -1.08954 -0.00001 -0.00096 -0.00342 -0.00433 -1.09388 D35 -3.11983 -0.00009 0.00004 -0.00308 -0.00299 -3.12282 D36 1.06347 -0.00003 0.00191 -0.00220 -0.00026 1.06321 D37 3.08903 0.00020 0.00765 -0.00121 0.00644 3.09548 D38 1.05875 0.00012 0.00865 -0.00087 0.00779 1.06654 D39 -1.04114 0.00018 0.01053 0.00002 0.01052 -1.03062 D40 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 D41 3.13506 0.00035 -0.01256 0.01025 -0.00226 3.13280 D42 -3.13505 -0.00035 0.01257 -0.01033 0.00220 -3.13285 D43 0.00002 0.00000 0.00002 -0.00011 -0.00009 -0.00007 D44 1.00111 -0.00019 -0.00196 -0.00168 -0.00364 0.99747 D45 -1.00591 -0.00020 -0.00382 0.00120 -0.00261 -1.00852 D46 3.13708 -0.00058 -0.00412 -0.00754 -0.01165 3.12543 D47 -2.14683 0.00015 -0.01411 0.00836 -0.00577 -2.15261 D48 2.12933 0.00014 -0.01597 0.01124 -0.00474 2.12458 D49 -0.01087 -0.00024 -0.01627 0.00249 -0.01378 -0.02465 D50 -1.00105 0.00018 0.00200 0.00139 0.00340 -0.99765 D51 1.00594 0.00020 0.00384 -0.00131 0.00252 1.00846 D52 -3.13703 0.00058 0.00414 0.00739 0.01152 -3.12552 D53 2.14687 -0.00015 0.01413 -0.00852 0.00564 2.15252 D54 -2.12933 -0.00014 0.01597 -0.01122 0.00476 -2.12457 D55 0.01089 0.00024 0.01627 -0.00252 0.01376 0.02464 D56 1.08078 -0.00016 -0.00101 -0.00022 -0.00122 1.07956 D57 -3.08052 0.00014 -0.00096 0.00153 0.00058 -3.07994 D58 -1.04347 0.00011 -0.00058 0.00014 -0.00044 -1.04391 D59 -0.95273 -0.00035 -0.00327 0.00082 -0.00243 -0.95516 D60 1.16915 -0.00005 -0.00321 0.00257 -0.00064 1.16852 D61 -3.07698 -0.00008 -0.00284 0.00118 -0.00165 -3.07863 D62 -3.10640 -0.00068 -0.00585 -0.00830 -0.01415 -3.12055 D63 -0.98451 -0.00038 -0.00580 -0.00655 -0.01235 -0.99687 D64 1.05254 -0.00041 -0.00542 -0.00794 -0.01337 1.03917 D65 0.00001 0.00000 0.00001 -0.00007 -0.00006 -0.00005 D66 2.10074 0.00044 0.00067 0.00271 0.00338 2.10411 D67 -2.11272 0.00036 0.00029 0.00216 0.00245 -2.11027 D68 -2.10072 -0.00044 -0.00065 -0.00281 -0.00346 -2.10418 D69 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D70 2.06973 -0.00008 -0.00038 -0.00057 -0.00095 2.06878 D71 2.11273 -0.00035 -0.00028 -0.00224 -0.00251 2.11022 D72 -2.06974 0.00008 0.00038 0.00055 0.00093 -2.06881 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.08087 0.00017 0.00095 0.00059 0.00153 -1.07933 D75 0.95269 0.00036 0.00324 -0.00066 0.00257 0.95526 D76 3.10634 0.00068 0.00582 0.00851 0.01433 3.12068 D77 3.08045 -0.00014 0.00091 -0.00122 -0.00031 3.08014 D78 -1.16917 0.00005 0.00320 -0.00247 0.00072 -1.16845 D79 0.98447 0.00038 0.00578 0.00670 0.01248 0.99696 D80 1.04340 -0.00010 0.00054 0.00015 0.00068 1.04409 D81 3.07696 0.00008 0.00282 -0.00110 0.00172 3.07868 D82 -1.05258 0.00041 0.00540 0.00807 0.01348 -1.03909 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.051338 0.001800 NO RMS Displacement 0.007989 0.001200 NO Predicted change in Energy=-1.134384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446376 -0.775849 -0.777995 2 8 0 1.732036 -1.145381 -0.287726 3 6 0 2.366704 0.000002 0.246677 4 6 0 0.446349 0.775943 -0.777865 5 1 0 2.295683 -0.000086 1.344124 6 1 0 3.418612 0.000051 -0.064893 7 8 0 1.731988 1.145445 -0.287542 8 1 0 0.348012 1.186617 -1.790327 9 1 0 0.348060 -1.186342 -1.790535 10 6 0 -0.605034 -0.669792 1.471248 11 6 0 -0.604921 0.669592 1.471255 12 6 0 -0.717284 1.294274 0.101319 13 6 0 -2.027442 0.777913 -0.563410 14 6 0 -2.027584 -0.777842 -0.563395 15 6 0 -0.717479 -1.294386 0.101285 16 1 0 -0.698146 2.386854 0.135048 17 1 0 -0.539162 1.277005 2.368962 18 1 0 -0.539319 -1.277245 2.368932 19 1 0 -0.698438 -2.386972 0.134935 20 1 0 -2.887749 -1.170130 -0.014571 21 1 0 -2.099236 -1.167646 -1.585787 22 1 0 -2.887557 1.170332 -0.014602 23 1 0 -2.099019 1.167730 -1.585801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424724 0.000000 3 C 2.310747 1.414316 0.000000 4 C 1.551792 2.363200 2.310743 0.000000 5 H 2.919783 2.071795 1.099743 2.919776 0.000000 6 H 3.153525 2.050905 1.097081 3.153520 1.801749 7 O 2.363199 2.290826 1.414317 1.424716 2.071793 8 H 2.210376 3.100249 3.103636 1.096997 3.876399 9 H 1.097000 2.043405 3.103638 2.210368 3.876407 10 C 2.485117 2.963456 3.283203 2.872989 2.979736 11 C 2.872917 3.442312 3.283062 2.484959 2.979620 12 C 2.532333 3.478857 3.347723 1.547797 3.506837 13 C 2.929163 4.231871 4.535405 2.483070 4.788881 14 C 2.483252 3.787588 4.535529 2.929265 4.788964 15 C 1.548087 2.484684 3.347949 2.532521 3.506994 16 H 3.485149 4.308271 3.886235 2.176766 4.015265 17 H 3.884435 4.252562 3.818231 3.335388 3.273775 18 H 3.335587 3.497752 3.818415 3.884514 3.273928 19 H 2.177099 2.761774 3.886544 3.485366 4.015486 20 H 3.443060 4.627919 5.389502 3.935229 5.484799 21 H 2.699292 4.045257 4.966482 3.303071 5.409518 22 H 3.935162 5.174723 5.389359 3.442825 5.484705 23 H 3.302891 4.659663 4.966311 2.699103 5.409405 6 7 8 9 10 6 H 0.000000 7 O 2.050903 0.000000 8 H 3.716672 2.043391 0.000000 9 H 3.716674 3.100238 2.372959 0.000000 10 C 4.358687 3.442398 3.872006 3.437215 0.000000 11 C 4.358539 2.963266 3.437050 3.871943 1.339385 12 C 4.336852 2.484411 2.173654 3.296594 2.397262 13 C 5.523866 3.787413 2.704653 3.317702 2.873835 14 C 5.524010 4.231963 3.317819 2.704890 2.484975 15 C 4.337100 3.479058 3.296793 2.173944 1.509821 16 H 4.762825 2.761381 2.498416 4.191676 3.337242 17 H 4.818531 3.497491 4.253814 4.914943 2.144819 18 H 4.818735 4.252660 4.915019 4.254042 1.085888 19 H 4.763183 4.308529 4.191924 2.498821 2.177881 20 H 6.414207 5.174782 4.379237 3.691175 2.769257 21 H 5.841514 4.659839 3.401972 2.455917 3.438890 22 H 6.414036 4.627668 3.690850 4.379163 3.286902 23 H 5.841309 4.045069 2.455636 3.401730 3.867044 11 12 13 14 15 11 C 0.000000 12 C 1.509827 0.000000 13 C 2.484987 1.557244 0.000000 14 C 2.873820 2.540157 1.555755 0.000000 15 C 2.397227 2.588660 2.540127 1.557239 0.000000 16 H 2.177872 1.093267 2.200810 3.502932 3.681445 17 H 1.085888 2.274693 3.326090 3.877695 3.433104 18 H 2.144832 3.433140 3.877733 3.326091 2.274699 19 H 3.337227 3.681448 3.502917 2.200817 1.093270 20 H 3.286877 3.285976 2.199141 1.093152 2.176909 21 H 3.867030 3.288946 2.199001 1.096524 2.184383 22 H 2.769285 2.176898 1.093152 2.199115 3.285955 23 H 3.438904 2.184395 1.096524 2.199015 3.288910 16 17 18 19 20 16 H 0.000000 17 H 2.499483 0.000000 18 H 4.294308 2.554250 0.000000 19 H 4.773826 4.294296 2.499511 0.000000 20 H 4.179579 4.145547 3.347788 2.509211 0.000000 21 H 4.190321 4.904099 4.252664 2.531773 1.757975 22 H 2.509152 3.347793 4.145611 4.179595 2.340462 23 H 2.531804 4.252675 4.904129 4.190282 2.925141 21 22 23 21 H 0.000000 22 H 2.925100 0.000000 23 H 2.335376 1.757972 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 0.439000 -0.775830 -0.764777 2 8 0 1.721259 -1.145439 -0.265741 3 6 0 2.352305 -0.000108 0.273045 4 6 0 0.439038 0.775962 -0.764576 5 1 0 2.273777 -0.000243 1.369980 6 1 0 3.406321 -0.000090 -0.031321 7 8 0 1.721307 1.145386 -0.265452 8 1 0 0.347648 1.186686 -1.777668 9 1 0 0.347596 -1.186273 -1.777986 10 6 0 -0.627770 -0.669831 1.477225 11 6 0 -0.627600 0.669553 1.477294 12 6 0 -0.730562 1.294303 0.106650 13 6 0 -2.036163 0.778027 -0.567051 14 6 0 -2.036371 -0.777727 -0.567109 15 6 0 -0.730866 -1.294357 0.106496 16 1 0 -0.711608 2.386880 0.140559 17 1 0 -0.567959 1.276922 2.375458 18 1 0 -0.568224 -1.277328 2.375309 19 1 0 -0.712102 -2.386946 0.140224 20 1 0 -2.900287 -1.170003 -0.024201 21 1 0 -2.101043 -1.167481 -1.589985 22 1 0 -2.899996 1.170458 -0.024123 23 1 0 -2.100726 1.167895 -1.589890 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0443212 1.1635708 1.0590937 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1346348932 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= 225 RedAO= T EigKep= 8.34D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000442 0.000035 Ang= -0.05 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. 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) = -500.602457394 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104733 -0.000689647 0.000126407 2 8 0.000617649 0.000341040 -0.000509405 3 6 -0.000753348 0.000002398 -0.000227881 4 6 0.000168252 0.000643462 0.000070269 5 1 0.000274910 -0.000000502 0.000230921 6 1 0.000217617 -0.000000661 0.000349771 7 8 0.000636594 -0.000342585 -0.000506457 8 1 0.000029591 -0.000089042 -0.000098139 9 1 0.000022848 0.000082437 -0.000088836 10 6 -0.000400547 0.001036323 0.000643357 11 6 -0.000411822 -0.001032744 0.000658433 12 6 -0.000625731 0.000029422 -0.000205426 13 6 0.000042504 -0.000058089 -0.000019252 14 6 0.000059368 0.000060010 -0.000030246 15 6 -0.000545754 0.000011384 -0.000264795 16 1 0.000064407 -0.000026974 -0.000034129 17 1 0.000262739 -0.000067255 -0.000005224 18 1 0.000260394 0.000068207 -0.000004690 19 1 0.000075072 0.000031979 -0.000042137 20 1 -0.000101674 0.000059688 0.000023262 21 1 0.000051318 -0.000022150 -0.000043797 22 1 -0.000101819 -0.000057750 0.000021952 23 1 0.000052697 0.000021051 -0.000043958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036323 RMS 0.000335607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000833235 RMS 0.000166184 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.29D-04 DEPred=-1.13D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.4270D+00 3.2262D-01 Trust test= 1.14D+00 RLast= 1.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00598 0.00714 0.01293 0.01775 0.02109 Eigenvalues --- 0.02262 0.02559 0.02843 0.03325 0.03950 Eigenvalues --- 0.04667 0.04716 0.04859 0.05133 0.05181 Eigenvalues --- 0.05303 0.05418 0.05790 0.06739 0.06988 Eigenvalues --- 0.07073 0.07228 0.07862 0.07920 0.07984 Eigenvalues --- 0.08428 0.08823 0.09022 0.09564 0.10418 Eigenvalues --- 0.11696 0.11833 0.12254 0.12459 0.15779 Eigenvalues --- 0.15998 0.17218 0.17338 0.18951 0.22679 Eigenvalues --- 0.25336 0.28478 0.29458 0.31619 0.32464 Eigenvalues --- 0.32875 0.33060 0.33282 0.33837 0.34055 Eigenvalues --- 0.34903 0.34972 0.35258 0.35277 0.35678 Eigenvalues --- 0.36433 0.36824 0.36891 0.38718 0.40494 Eigenvalues --- 0.41131 0.42310 0.52250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-9.96843930D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20082 -0.25190 0.05108 Iteration 1 RMS(Cart)= 0.00319850 RMS(Int)= 0.00001508 Iteration 2 RMS(Cart)= 0.00001729 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69234 0.00029 0.00069 0.00092 0.00161 2.69394 R2 2.93246 0.00023 -0.00109 0.00147 0.00038 2.93284 R3 2.07303 0.00005 0.00002 0.00003 0.00006 2.07309 R4 2.92546 0.00056 -0.00005 0.00153 0.00148 2.92694 R5 2.67267 -0.00016 -0.00030 -0.00008 -0.00038 2.67229 R6 2.07821 0.00021 0.00023 0.00074 0.00097 2.07918 R7 2.07318 0.00011 0.00021 0.00036 0.00057 2.07376 R8 2.67267 -0.00016 -0.00030 -0.00008 -0.00038 2.67229 R9 2.69232 0.00031 0.00068 0.00096 0.00165 2.69397 R10 2.07302 0.00005 0.00002 0.00005 0.00007 2.07310 R11 2.92491 0.00066 -0.00022 0.00334 0.00312 2.92804 R12 2.53107 -0.00083 0.00125 -0.00250 -0.00125 2.52982 R13 2.85315 0.00069 -0.00021 0.00117 0.00096 2.85410 R14 2.05203 -0.00003 0.00007 -0.00014 -0.00007 2.05196 R15 2.85316 0.00068 -0.00021 0.00113 0.00092 2.85408 R16 2.05203 -0.00003 0.00007 -0.00014 -0.00007 2.05196 R17 2.94276 -0.00001 0.00037 -0.00026 0.00011 2.94287 R18 2.06598 -0.00003 0.00001 -0.00005 -0.00004 2.06593 R19 2.93995 -0.00017 0.00032 -0.00077 -0.00045 2.93950 R20 2.06576 0.00007 0.00015 0.00040 0.00055 2.06630 R21 2.07213 0.00005 -0.00001 0.00028 0.00027 2.07240 R22 2.94276 0.00000 0.00037 -0.00023 0.00014 2.94289 R23 2.06576 0.00007 0.00015 0.00040 0.00055 2.06630 R24 2.07213 0.00005 -0.00001 0.00028 0.00027 2.07240 R25 2.06598 -0.00003 0.00001 -0.00007 -0.00006 2.06592 A1 1.83315 -0.00015 -0.00006 -0.00082 -0.00089 1.83227 A2 1.87700 -0.00011 -0.00098 -0.00127 -0.00225 1.87475 A3 1.97805 0.00036 0.00067 0.00242 0.00310 1.98115 A4 1.95441 0.00002 0.00056 -0.00055 0.00002 1.95442 A5 1.91229 -0.00013 0.00031 -0.00087 -0.00056 1.91173 A6 1.90872 0.00000 -0.00048 0.00102 0.00055 1.90927 A7 1.90172 0.00016 -0.00068 -0.00041 -0.00113 1.90059 A8 1.92625 0.00015 0.00050 0.00127 0.00178 1.92803 A9 1.89969 0.00006 0.00024 0.00052 0.00076 1.90045 A10 1.88786 -0.00007 -0.00035 -0.00141 -0.00180 1.88606 A11 1.92338 -0.00034 -0.00111 -0.00218 -0.00329 1.92009 A12 1.92625 0.00015 0.00050 0.00128 0.00179 1.92804 A13 1.89968 0.00006 0.00024 0.00053 0.00077 1.90046 A14 1.83316 -0.00014 -0.00006 -0.00084 -0.00090 1.83226 A15 1.95442 0.00002 0.00057 -0.00060 -0.00003 1.95439 A16 1.91234 -0.00015 0.00033 -0.00105 -0.00072 1.91162 A17 1.87699 -0.00011 -0.00099 -0.00125 -0.00223 1.87476 A18 1.97803 0.00037 0.00066 0.00250 0.00317 1.98120 A19 1.90868 0.00001 -0.00049 0.00116 0.00068 1.90936 A20 1.90172 0.00015 -0.00068 -0.00041 -0.00113 1.90059 A21 1.99731 0.00003 -0.00010 -0.00006 -0.00016 1.99715 A22 2.16445 -0.00008 -0.00021 -0.00049 -0.00070 2.16375 A23 2.12139 0.00005 0.00030 0.00059 0.00089 2.12228 A24 1.99735 0.00002 -0.00009 -0.00019 -0.00027 1.99707 A25 2.16443 -0.00008 -0.00022 -0.00042 -0.00064 2.16379 A26 2.12137 0.00006 0.00029 0.00065 0.00094 2.12231 A27 1.89746 0.00014 0.00017 0.00075 0.00092 1.89839 A28 1.85355 -0.00002 -0.00039 -0.00006 -0.00046 1.85309 A29 1.91669 -0.00012 -0.00184 -0.00041 -0.00224 1.91445 A30 1.88887 -0.00003 -0.00003 0.00043 0.00041 1.88927 A31 1.96513 0.00000 0.00126 -0.00030 0.00095 1.96608 A32 1.93829 0.00003 0.00076 -0.00037 0.00038 1.93867 A33 1.90886 0.00000 0.00001 -0.00028 -0.00027 1.90859 A34 1.90566 0.00007 0.00045 0.00074 0.00119 1.90685 A35 1.91245 -0.00005 -0.00044 -0.00009 -0.00053 1.91192 A36 1.93789 -0.00010 0.00005 -0.00074 -0.00069 1.93720 A37 1.93425 0.00005 0.00013 0.00006 0.00020 1.93445 A38 1.86410 0.00002 -0.00021 0.00034 0.00012 1.86423 A39 1.90883 0.00001 0.00000 -0.00018 -0.00018 1.90865 A40 1.93792 -0.00011 0.00006 -0.00086 -0.00079 1.93713 A41 1.93423 0.00006 0.00013 0.00013 0.00025 1.93449 A42 1.90568 0.00008 0.00046 0.00066 0.00112 1.90681 A43 1.91244 -0.00006 -0.00045 -0.00005 -0.00049 1.91194 A44 1.86411 0.00002 -0.00021 0.00032 0.00011 1.86422 A45 1.89738 0.00016 0.00014 0.00103 0.00117 1.89855 A46 1.85350 -0.00001 -0.00041 0.00011 -0.00031 1.85319 A47 1.91679 -0.00015 -0.00181 -0.00074 -0.00255 1.91424 A48 1.88886 -0.00004 -0.00003 0.00044 0.00042 1.88928 A49 1.96514 0.00001 0.00126 -0.00035 0.00091 1.96605 A50 1.93830 0.00003 0.00077 -0.00042 0.00034 1.93865 D1 0.20560 0.00010 0.00277 0.00590 0.00866 0.21426 D2 2.29002 -0.00001 0.00290 0.00423 0.00713 2.29716 D3 -1.88129 0.00015 0.00205 0.00615 0.00820 -1.87309 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 2.03195 -0.00021 -0.00092 -0.00228 -0.00320 2.02874 D6 -2.13023 -0.00028 -0.00093 -0.00193 -0.00286 -2.13309 D7 -2.03194 0.00020 0.00093 0.00225 0.00317 -2.02876 D8 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 2.12102 -0.00007 0.00000 0.00033 0.00032 2.12134 D10 2.13023 0.00028 0.00093 0.00192 0.00285 2.13309 D11 -2.12101 0.00007 0.00000 -0.00035 -0.00034 -2.12135 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.09388 0.00000 0.00076 -0.00036 0.00039 1.09427 D14 3.12275 0.00002 0.00059 0.00071 0.00129 3.12404 D15 -1.06324 -0.00002 0.00027 -0.00012 0.00014 -1.06310 D16 -0.94714 0.00004 0.00022 -0.00026 -0.00004 -0.94718 D17 1.08173 0.00007 0.00004 0.00082 0.00086 1.08259 D18 -3.10426 0.00002 -0.00028 -0.00002 -0.00029 -3.10455 D19 -3.09542 0.00010 -0.00038 0.00033 -0.00005 -3.09547 D20 -1.06655 0.00013 -0.00056 0.00141 0.00085 -1.06570 D21 1.03065 0.00008 -0.00088 0.00057 -0.00031 1.03034 D22 1.76610 0.00006 -0.00395 -0.00837 -0.01233 1.75377 D23 -2.40422 -0.00023 -0.00486 -0.00994 -0.01480 -2.41901 D24 -0.34280 -0.00017 -0.00464 -0.00982 -0.01446 -0.35726 D25 0.34280 0.00017 0.00464 0.00981 0.01445 0.35725 D26 -1.76610 -0.00006 0.00395 0.00837 0.01233 -1.75378 D27 2.40422 0.00023 0.00486 0.00992 0.01478 2.41900 D28 -0.20561 -0.00010 -0.00277 -0.00588 -0.00864 -0.21425 D29 -2.29005 0.00001 -0.00291 -0.00415 -0.00706 -2.29711 D30 1.88134 -0.00017 -0.00204 -0.00632 -0.00835 1.87299 D31 0.94717 -0.00004 -0.00020 0.00014 -0.00006 0.94711 D32 -1.08177 -0.00007 -0.00005 -0.00070 -0.00075 -1.08252 D33 3.10426 -0.00002 0.00028 0.00001 0.00028 3.10454 D34 -1.09388 0.00001 -0.00076 0.00034 -0.00041 -1.09429 D35 -3.12282 -0.00002 -0.00061 -0.00050 -0.00110 -3.12392 D36 1.06321 0.00003 -0.00028 0.00021 -0.00007 1.06314 D37 3.09548 -0.00011 0.00040 -0.00053 -0.00013 3.09535 D38 1.06654 -0.00013 0.00055 -0.00137 -0.00081 1.06572 D39 -1.03062 -0.00009 0.00089 -0.00066 0.00022 -1.03040 D40 0.00002 0.00000 0.00001 -0.00006 -0.00006 -0.00004 D41 3.13280 0.00011 0.00101 0.00446 0.00546 3.13826 D42 -3.13285 -0.00010 -0.00102 -0.00431 -0.00532 -3.13817 D43 -0.00007 0.00001 -0.00002 0.00021 0.00019 0.00013 D44 0.99747 0.00006 -0.00050 0.00095 0.00045 0.99792 D45 -1.00852 0.00000 -0.00008 0.00006 -0.00002 -1.00855 D46 3.12543 -0.00001 -0.00186 0.00050 -0.00136 3.12406 D47 -2.15261 0.00016 0.00049 0.00508 0.00556 -2.14704 D48 2.12458 0.00011 0.00091 0.00418 0.00509 2.12968 D49 -0.02465 0.00009 -0.00087 0.00463 0.00376 -0.02090 D50 -0.99765 -0.00004 0.00045 -0.00038 0.00008 -0.99757 D51 1.00846 0.00000 0.00006 0.00017 0.00023 1.00869 D52 -3.12552 0.00002 0.00183 -0.00019 0.00164 -3.12388 D53 2.15252 -0.00014 -0.00051 -0.00477 -0.00528 2.14723 D54 -2.12457 -0.00011 -0.00091 -0.00422 -0.00513 -2.12970 D55 0.02464 -0.00009 0.00087 -0.00459 -0.00372 0.02092 D56 1.07956 0.00016 -0.00013 0.00087 0.00074 1.08030 D57 -3.07994 0.00008 0.00023 0.00025 0.00047 -3.07947 D58 -1.04391 0.00012 -0.00002 0.00102 0.00100 -1.04290 D59 -0.95516 0.00001 -0.00011 -0.00018 -0.00029 -0.95545 D60 1.16852 -0.00006 0.00025 -0.00081 -0.00056 1.16796 D61 -3.07863 -0.00002 0.00000 -0.00003 -0.00003 -3.07866 D62 -3.12055 0.00001 -0.00216 0.00014 -0.00203 -3.12257 D63 -0.99687 -0.00006 -0.00180 -0.00049 -0.00229 -0.99916 D64 1.03917 -0.00003 -0.00205 0.00029 -0.00176 1.03741 D65 -0.00005 0.00000 -0.00001 0.00015 0.00014 0.00009 D66 2.10411 0.00003 0.00060 0.00032 0.00092 2.10503 D67 -2.11027 0.00002 0.00046 0.00025 0.00071 -2.10956 D68 -2.10418 -0.00003 -0.00062 -0.00011 -0.00073 -2.10491 D69 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D70 2.06878 -0.00001 -0.00015 -0.00002 -0.00016 2.06862 D71 2.11022 -0.00003 -0.00047 -0.00010 -0.00057 2.10965 D72 -2.06881 0.00001 0.00014 0.00007 0.00021 -2.06860 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.07933 -0.00018 0.00020 -0.00162 -0.00142 -1.08075 D75 0.95526 -0.00002 0.00014 -0.00015 -0.00001 0.95525 D76 3.12068 -0.00001 0.00220 -0.00056 0.00164 3.12232 D77 3.08014 -0.00010 -0.00017 -0.00087 -0.00104 3.07910 D78 -1.16845 0.00006 -0.00023 0.00060 0.00037 -1.16808 D79 0.99696 0.00007 0.00183 0.00019 0.00202 0.99898 D80 1.04409 -0.00013 0.00007 -0.00160 -0.00153 1.04256 D81 3.07868 0.00003 0.00002 -0.00014 -0.00012 3.07856 D82 -1.03909 0.00003 0.00208 -0.00055 0.00153 -1.03756 Item Value Threshold Converged? Maximum Force 0.000833 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.023058 0.001800 NO RMS Displacement 0.003200 0.001200 NO Predicted change in Energy=-1.752126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446124 -0.776026 -0.779558 2 8 0 1.734733 -1.144629 -0.293883 3 6 0 2.364712 -0.000162 0.247455 4 6 0 0.446260 0.775967 -0.779630 5 1 0 2.285279 -0.000114 1.344839 6 1 0 3.420252 -0.000277 -0.052691 7 8 0 1.734947 1.144378 -0.293975 8 1 0 0.347232 1.186504 -1.792123 9 1 0 0.347013 -1.186670 -1.791994 10 6 0 -0.604814 -0.669313 1.472187 11 6 0 -0.604969 0.669410 1.472336 12 6 0 -0.717923 1.294039 0.101888 13 6 0 -2.028262 0.777861 -0.562764 14 6 0 -2.028064 -0.777657 -0.562976 15 6 0 -0.717673 -1.293776 0.101641 16 1 0 -0.697461 2.386613 0.134241 17 1 0 -0.534081 1.276146 2.370064 18 1 0 -0.533898 -1.276192 2.369816 19 1 0 -0.697135 -2.386346 0.133886 20 1 0 -2.889036 -1.169506 -0.014529 21 1 0 -2.099098 -1.167639 -1.585498 22 1 0 -2.889294 1.169415 -0.014200 23 1 0 -2.099392 1.168064 -1.585195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425574 0.000000 3 C 2.310347 1.414116 0.000000 4 C 1.551993 2.363218 2.310355 0.000000 5 H 2.915064 2.073265 1.100255 2.915075 0.000000 6 H 3.158411 2.051509 1.097384 3.158421 1.800348 7 O 2.363220 2.289007 1.414115 1.425589 2.073268 8 H 2.210563 3.099042 3.104557 1.097036 3.873579 9 H 1.097030 2.042516 3.104555 2.210581 3.873566 10 C 2.487211 2.969581 3.281130 2.874765 2.969290 11 C 2.874911 3.447386 3.281412 2.487527 2.969520 12 C 2.533204 3.481272 3.346458 1.549450 3.498425 13 C 2.929872 4.234193 4.534313 2.484007 4.780254 14 C 2.483650 3.790214 4.534069 2.929670 4.780090 15 C 1.548871 2.488570 3.346012 2.532827 3.498117 16 H 3.484982 4.309121 3.884123 2.176566 4.007337 17 H 3.884885 4.254912 3.812798 3.336438 3.260171 18 H 3.336041 3.501326 3.812428 3.884723 3.259864 19 H 2.175902 2.763843 3.883514 3.484549 4.006907 20 H 3.444327 4.632267 5.388680 3.936298 5.476212 21 H 2.698343 4.045623 4.964708 3.302404 5.401181 22 H 3.936436 5.178286 5.388966 3.444794 5.476403 23 H 3.302754 4.660102 4.965036 2.698706 5.401396 6 7 8 9 10 6 H 0.000000 7 O 2.051512 0.000000 8 H 3.725254 2.042541 0.000000 9 H 3.725252 3.099065 2.373173 0.000000 10 C 4.355917 3.447215 3.873780 3.439260 0.000000 11 C 4.356212 2.969959 3.439588 3.873906 1.338723 12 C 4.338621 2.489112 2.175637 3.297694 2.396928 13 C 5.527384 3.790557 2.705787 3.318480 2.874290 14 C 5.527102 4.234009 3.318247 2.705322 2.485814 15 C 4.338131 3.480869 3.297294 2.175059 1.510327 16 H 4.763165 2.764620 2.498504 4.191617 3.337270 17 H 4.809962 3.501850 4.255414 4.915741 2.143827 18 H 4.809553 4.254715 4.915587 4.254959 1.085849 19 H 4.762458 4.308608 4.191118 2.497695 2.178939 20 H 6.416827 5.178163 4.379961 3.692111 2.770954 21 H 5.845978 4.659760 3.401355 2.454885 3.439572 22 H 6.417167 4.632765 3.692750 4.380110 3.287723 23 H 5.846371 4.045981 2.455428 3.401827 3.867468 11 12 13 14 15 11 C 0.000000 12 C 1.510314 0.000000 13 C 2.485791 1.557302 0.000000 14 C 2.874317 2.539771 1.555518 0.000000 15 C 2.396999 2.587814 2.539834 1.557312 0.000000 16 H 2.178954 1.093245 2.201120 3.502744 3.680588 17 H 1.085849 2.275685 3.329016 3.879796 3.432775 18 H 2.143802 3.432703 3.879727 3.329015 2.275675 19 H 3.337302 3.680582 3.502774 2.201107 1.093239 20 H 3.287756 3.285778 2.198575 1.093441 2.178016 21 H 3.867496 3.288582 2.199084 1.096669 2.184190 22 H 2.770909 2.178041 1.093441 2.198627 3.285828 23 H 3.439542 2.184164 1.096669 2.199056 3.288650 16 17 18 19 20 16 H 0.000000 17 H 2.501747 0.000000 18 H 4.294262 2.552338 0.000000 19 H 4.772959 4.294289 2.501693 0.000000 20 H 4.179846 4.148892 3.353081 2.511405 0.000000 21 H 4.189844 4.905898 4.255132 2.531211 1.758395 22 H 2.511521 3.353079 4.148785 4.179823 2.338921 23 H 2.531152 4.255109 4.905840 4.189916 2.924853 21 22 23 21 H 0.000000 22 H 2.924929 0.000000 23 H 2.335703 1.758401 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 0.439594 -0.776129 -0.764627 2 8 0 1.724302 -1.144451 -0.268515 3 6 0 2.349746 0.000218 0.277634 4 6 0 0.439518 0.775863 -0.765028 5 1 0 2.261481 0.000488 1.374343 6 1 0 3.407668 0.000186 -0.014005 7 8 0 1.724204 1.144556 -0.269092 8 1 0 0.348589 1.186173 -1.778372 9 1 0 0.348693 -1.187000 -1.777739 10 6 0 -0.629452 -0.669085 1.478563 11 6 0 -0.629791 0.669638 1.478426 12 6 0 -0.731794 1.293961 0.106980 13 6 0 -2.036669 0.777461 -0.568090 14 6 0 -2.036257 -0.778057 -0.567970 15 6 0 -0.731188 -1.293853 0.107285 16 1 0 -0.711743 2.386545 0.139264 17 1 0 -0.566215 1.276573 2.376566 18 1 0 -0.565681 -1.275764 2.376862 19 1 0 -0.710761 -2.386414 0.139927 20 1 0 -2.901562 -1.169909 -0.026387 21 1 0 -2.099004 -1.168265 -1.590947 22 1 0 -2.902143 1.169011 -0.026559 23 1 0 -2.099619 1.167438 -1.591143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0433247 1.1622513 1.0587804 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9637327534 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= 225 RedAO= T EigKep= 8.37D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000140 0.000282 -0.000076 Ang= 0.04 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. 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) = -500.602481161 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362332 -0.000417895 0.000182231 2 8 0.000156308 0.000121218 -0.000273354 3 6 -0.000446273 -0.000004055 0.000034364 4 6 0.000236691 0.000509858 0.000293459 5 1 0.000009987 0.000000869 -0.000063094 6 1 -0.000114170 0.000001143 0.000079188 7 8 0.000120000 -0.000118548 -0.000278811 8 1 -0.000137154 -0.000054384 0.000051762 9 1 -0.000123524 0.000067647 0.000033390 10 6 -0.000143915 0.000283977 0.000304787 11 6 -0.000121926 -0.000291255 0.000275498 12 6 -0.000046563 0.000141848 -0.000417191 13 6 0.000067442 0.000099253 -0.000081543 14 6 0.000034512 -0.000103177 -0.000059874 15 6 -0.000204520 -0.000222043 -0.000298651 16 1 -0.000072270 -0.000008679 0.000120470 17 1 0.000109513 0.000046681 -0.000036172 18 1 0.000113979 -0.000048909 -0.000037013 19 1 -0.000093573 -0.000001742 0.000136726 20 1 0.000129616 0.000018868 -0.000032886 21 1 0.000018133 0.000022467 0.000048306 22 1 0.000129969 -0.000022804 -0.000030243 23 1 0.000015407 -0.000020338 0.000048651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000509858 RMS 0.000175929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322344 RMS 0.000078571 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -2.38D-05 DEPred=-1.75D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 1.4270D+00 1.3171D-01 Trust test= 1.36D+00 RLast= 4.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00527 0.00599 0.01293 0.01437 0.02109 Eigenvalues --- 0.02273 0.02562 0.02821 0.03331 0.03955 Eigenvalues --- 0.04714 0.04811 0.04858 0.05110 0.05179 Eigenvalues --- 0.05309 0.05421 0.05911 0.06727 0.06988 Eigenvalues --- 0.07067 0.07350 0.07860 0.07935 0.07998 Eigenvalues --- 0.08474 0.08759 0.08829 0.09798 0.10431 Eigenvalues --- 0.11690 0.11843 0.12251 0.12479 0.16000 Eigenvalues --- 0.16063 0.17230 0.17428 0.18949 0.22701 Eigenvalues --- 0.25323 0.28476 0.29134 0.31562 0.32464 Eigenvalues --- 0.32885 0.33060 0.33336 0.33851 0.34050 Eigenvalues --- 0.34903 0.35012 0.35277 0.35280 0.36384 Eigenvalues --- 0.36408 0.36824 0.37246 0.39783 0.40491 Eigenvalues --- 0.41100 0.45901 0.51519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-2.72114395D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37868 -0.27576 -0.21224 0.10932 Iteration 1 RMS(Cart)= 0.00316017 RMS(Int)= 0.00001256 Iteration 2 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69394 -0.00021 0.00003 0.00016 0.00020 2.69414 R2 2.93284 0.00032 0.00136 -0.00021 0.00116 2.93400 R3 2.07309 -0.00005 0.00004 -0.00012 -0.00007 2.07301 R4 2.92694 0.00010 0.00028 0.00202 0.00231 2.92925 R5 2.67229 -0.00017 -0.00048 -0.00014 -0.00063 2.67166 R6 2.07918 -0.00006 0.00044 -0.00031 0.00013 2.07931 R7 2.07376 -0.00013 0.00029 -0.00048 -0.00019 2.07356 R8 2.67229 -0.00017 -0.00049 -0.00014 -0.00062 2.67167 R9 2.69397 -0.00024 0.00005 0.00006 0.00011 2.69408 R10 2.07310 -0.00006 0.00005 -0.00016 -0.00011 2.07299 R11 2.92804 -0.00011 0.00079 -0.00198 -0.00119 2.92684 R12 2.52982 -0.00005 0.00006 -0.00009 -0.00004 2.52978 R13 2.85410 0.00030 0.00092 -0.00004 0.00088 2.85498 R14 2.05196 0.00000 0.00000 0.00001 0.00001 2.05197 R15 2.85408 0.00031 0.00091 0.00005 0.00095 2.85503 R16 2.05196 0.00000 0.00001 0.00000 0.00001 2.05197 R17 2.94287 -0.00014 -0.00024 -0.00004 -0.00028 2.94259 R18 2.06593 -0.00001 0.00002 -0.00006 -0.00004 2.06589 R19 2.93950 0.00008 0.00016 0.00006 0.00023 2.93973 R20 2.06630 -0.00013 0.00016 -0.00033 -0.00017 2.06614 R21 2.07240 -0.00005 0.00004 -0.00015 -0.00011 2.07229 R22 2.94289 -0.00014 -0.00023 -0.00011 -0.00034 2.94255 R23 2.06630 -0.00013 0.00016 -0.00033 -0.00017 2.06614 R24 2.07240 -0.00005 0.00004 -0.00015 -0.00011 2.07229 R25 2.06592 0.00000 0.00001 -0.00002 0.00000 2.06592 A1 1.83227 -0.00002 -0.00042 -0.00034 -0.00076 1.83151 A2 1.87475 0.00001 -0.00014 -0.00019 -0.00033 1.87442 A3 1.98115 0.00009 0.00178 0.00083 0.00260 1.98375 A4 1.95442 0.00000 -0.00093 0.00029 -0.00064 1.95379 A5 1.91173 -0.00003 -0.00015 -0.00013 -0.00028 1.91145 A6 1.90927 -0.00004 -0.00017 -0.00043 -0.00058 1.90869 A7 1.90059 -0.00011 -0.00066 -0.00094 -0.00159 1.89900 A8 1.92803 0.00000 0.00070 0.00050 0.00120 1.92923 A9 1.90045 -0.00010 0.00046 -0.00049 -0.00004 1.90041 A10 1.88606 0.00022 -0.00001 -0.00100 -0.00102 1.88505 A11 1.92009 -0.00002 -0.00227 0.00098 -0.00129 1.91881 A12 1.92804 0.00000 0.00070 0.00048 0.00118 1.92922 A13 1.90046 -0.00010 0.00046 -0.00051 -0.00006 1.90040 A14 1.83226 -0.00003 -0.00042 -0.00030 -0.00072 1.83153 A15 1.95439 0.00000 -0.00095 0.00040 -0.00054 1.95386 A16 1.91162 0.00000 -0.00020 0.00026 0.00006 1.91168 A17 1.87476 0.00002 -0.00014 -0.00023 -0.00037 1.87439 A18 1.98120 0.00008 0.00180 0.00066 0.00246 1.98365 A19 1.90936 -0.00007 -0.00013 -0.00075 -0.00086 1.90850 A20 1.90059 -0.00010 -0.00066 -0.00092 -0.00158 1.89901 A21 1.99715 -0.00001 0.00001 -0.00010 -0.00009 1.99706 A22 2.16375 0.00006 -0.00014 0.00039 0.00025 2.16400 A23 2.12228 -0.00005 0.00013 -0.00029 -0.00016 2.12212 A24 1.99707 0.00002 -0.00003 0.00019 0.00016 1.99724 A25 2.16379 0.00005 -0.00012 0.00022 0.00011 2.16390 A26 2.12231 -0.00006 0.00014 -0.00042 -0.00027 2.12204 A27 1.89839 0.00005 0.00001 0.00062 0.00063 1.89901 A28 1.85309 -0.00009 -0.00070 -0.00016 -0.00086 1.85223 A29 1.91445 0.00003 -0.00088 0.00059 -0.00029 1.91416 A30 1.88927 0.00002 0.00063 -0.00013 0.00050 1.88977 A31 1.96608 -0.00003 0.00033 -0.00062 -0.00030 1.96578 A32 1.93867 0.00002 0.00057 -0.00027 0.00030 1.93897 A33 1.90859 0.00005 0.00012 0.00014 0.00026 1.90885 A34 1.90685 -0.00004 0.00047 -0.00042 0.00005 1.90690 A35 1.91192 -0.00002 -0.00049 0.00023 -0.00026 1.91166 A36 1.93720 -0.00004 -0.00024 -0.00006 -0.00031 1.93689 A37 1.93445 0.00003 0.00013 0.00005 0.00018 1.93463 A38 1.86423 0.00002 0.00001 0.00006 0.00007 1.86429 A39 1.90865 0.00003 0.00015 -0.00009 0.00006 1.90872 A40 1.93713 -0.00002 -0.00028 0.00020 -0.00008 1.93705 A41 1.93449 0.00002 0.00015 -0.00009 0.00006 1.93454 A42 1.90681 -0.00005 0.00045 -0.00026 0.00019 1.90700 A43 1.91194 0.00000 -0.00048 0.00014 -0.00034 1.91161 A44 1.86422 0.00001 0.00000 0.00010 0.00010 1.86432 A45 1.89855 0.00002 0.00008 0.00001 0.00010 1.89865 A46 1.85319 -0.00012 -0.00065 -0.00054 -0.00119 1.85201 A47 1.91424 0.00007 -0.00098 0.00134 0.00037 1.91461 A48 1.88928 0.00004 0.00063 -0.00015 0.00048 1.88976 A49 1.96605 -0.00004 0.00032 -0.00051 -0.00020 1.96585 A50 1.93865 0.00002 0.00056 -0.00018 0.00038 1.93903 D1 0.21426 0.00005 0.00293 0.00502 0.00794 0.22220 D2 2.29716 0.00005 0.00157 0.00509 0.00666 2.30381 D3 -1.87309 0.00006 0.00241 0.00494 0.00733 -1.86576 D4 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D5 2.02874 0.00001 -0.00089 -0.00023 -0.00111 2.02764 D6 -2.13309 -0.00008 -0.00179 -0.00073 -0.00251 -2.13560 D7 -2.02876 0.00000 0.00088 0.00030 0.00117 -2.02759 D8 -0.00001 0.00000 -0.00001 0.00005 0.00005 0.00003 D9 2.12134 -0.00008 -0.00090 -0.00045 -0.00136 2.11998 D10 2.13309 0.00008 0.00179 0.00074 0.00252 2.13561 D11 -2.12135 0.00008 0.00090 0.00049 0.00140 -2.11995 D12 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D13 1.09427 0.00002 0.00036 0.00045 0.00081 1.09508 D14 3.12404 0.00002 0.00079 0.00000 0.00080 3.12484 D15 -1.06310 0.00001 0.00055 0.00021 0.00076 -1.06234 D16 -0.94718 0.00002 -0.00011 0.00045 0.00033 -0.94685 D17 1.08259 0.00001 0.00032 0.00000 0.00032 1.08291 D18 -3.10455 0.00001 0.00008 0.00020 0.00028 -3.10427 D19 -3.09547 0.00007 0.00124 0.00045 0.00169 -3.09378 D20 -1.06570 0.00007 0.00168 0.00000 0.00167 -1.06403 D21 1.03034 0.00006 0.00143 0.00021 0.00164 1.03198 D22 1.75377 -0.00001 -0.00377 -0.00816 -0.01193 1.74184 D23 -2.41901 -0.00009 -0.00584 -0.00696 -0.01280 -2.43182 D24 -0.35726 -0.00015 -0.00503 -0.00842 -0.01347 -0.37072 D25 0.35725 0.00015 0.00503 0.00843 0.01349 0.37074 D26 -1.75378 0.00001 0.00376 0.00817 0.01194 -1.74184 D27 2.41900 0.00010 0.00583 0.00700 0.01283 2.43184 D28 -0.21425 -0.00005 -0.00293 -0.00506 -0.00797 -0.22222 D29 -2.29711 -0.00005 -0.00155 -0.00526 -0.00681 -2.30392 D30 1.87299 -0.00003 -0.00245 -0.00457 -0.00701 1.86598 D31 0.94711 -0.00002 0.00008 -0.00019 -0.00011 0.94700 D32 -1.08252 -0.00002 -0.00029 -0.00026 -0.00055 -1.08307 D33 3.10454 -0.00001 -0.00008 -0.00017 -0.00026 3.10429 D34 -1.09429 -0.00003 -0.00036 -0.00040 -0.00076 -1.09505 D35 -3.12392 -0.00003 -0.00073 -0.00047 -0.00121 -3.12512 D36 1.06314 -0.00002 -0.00053 -0.00038 -0.00091 1.06223 D37 3.09535 -0.00006 -0.00129 -0.00001 -0.00130 3.09405 D38 1.06572 -0.00006 -0.00167 -0.00008 -0.00174 1.06398 D39 -1.03040 -0.00005 -0.00146 0.00001 -0.00145 -1.03185 D40 -0.00004 -0.00001 -0.00002 0.00014 0.00012 0.00009 D41 3.13826 0.00001 0.00497 -0.00053 0.00442 -3.14050 D42 -3.13817 -0.00003 -0.00492 0.00020 -0.00471 3.14031 D43 0.00013 -0.00001 0.00006 -0.00047 -0.00041 -0.00028 D44 0.99792 -0.00003 0.00028 -0.00100 -0.00072 0.99720 D45 -1.00855 0.00008 0.00068 -0.00029 0.00038 -1.00817 D46 3.12406 0.00006 -0.00069 0.00038 -0.00032 3.12375 D47 -2.14704 -0.00001 0.00503 -0.00105 0.00399 -2.14306 D48 2.12968 0.00010 0.00543 -0.00035 0.00508 2.13476 D49 -0.02090 0.00008 0.00406 0.00032 0.00439 -0.01651 D50 -0.99757 -0.00001 -0.00012 -0.00029 -0.00040 -0.99797 D51 1.00869 -0.00008 -0.00061 -0.00022 -0.00082 1.00786 D52 -3.12388 -0.00006 0.00077 -0.00106 -0.00028 -3.12416 D53 2.14723 -0.00002 -0.00495 0.00037 -0.00459 2.14264 D54 -2.12970 -0.00010 -0.00544 0.00044 -0.00501 -2.13471 D55 0.02092 -0.00008 -0.00405 -0.00041 -0.00447 0.01646 D56 1.08030 0.00008 0.00041 0.00093 0.00133 1.08164 D57 -3.07947 0.00004 0.00048 0.00067 0.00115 -3.07832 D58 -1.04290 0.00002 0.00048 0.00063 0.00111 -1.04179 D59 -0.95545 0.00006 0.00045 0.00035 0.00080 -0.95465 D60 1.16796 0.00002 0.00052 0.00010 0.00062 1.16858 D61 -3.07866 0.00000 0.00053 0.00006 0.00058 -3.07808 D62 -3.12257 0.00007 -0.00076 0.00140 0.00064 -3.12193 D63 -0.99916 0.00003 -0.00069 0.00115 0.00045 -0.99871 D64 1.03741 0.00001 -0.00069 0.00111 0.00042 1.03782 D65 0.00009 0.00001 0.00004 -0.00033 -0.00029 -0.00020 D66 2.10503 -0.00004 0.00053 -0.00058 -0.00006 2.10497 D67 -2.10956 -0.00002 0.00045 -0.00040 0.00005 -2.10951 D68 -2.10491 0.00005 -0.00047 0.00014 -0.00033 -2.10524 D69 0.00003 0.00000 0.00002 -0.00011 -0.00010 -0.00007 D70 2.06862 0.00002 -0.00006 0.00007 0.00001 2.06863 D71 2.10965 0.00003 -0.00041 0.00008 -0.00033 2.10932 D72 -2.06860 -0.00002 0.00008 -0.00018 -0.00010 -2.06870 D73 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D74 -1.08075 -0.00004 -0.00062 0.00072 0.00011 -1.08064 D75 0.95525 -0.00005 -0.00055 0.00039 -0.00016 0.95510 D76 3.12232 -0.00006 0.00065 -0.00047 0.00018 3.12249 D77 3.07910 -0.00001 -0.00065 0.00070 0.00005 3.07915 D78 -1.16808 -0.00002 -0.00058 0.00036 -0.00022 -1.16830 D79 0.99898 -0.00003 0.00061 -0.00050 0.00011 0.99910 D80 1.04256 0.00001 -0.00064 0.00065 0.00001 1.04256 D81 3.07856 -0.00001 -0.00057 0.00031 -0.00026 3.07830 D82 -1.03756 -0.00002 0.00062 -0.00055 0.00008 -1.03748 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.022852 0.001800 NO RMS Displacement 0.003164 0.001200 NO Predicted change in Energy=-7.280350D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445976 -0.776165 -0.780843 2 8 0 1.736701 -1.143600 -0.299618 3 6 0 2.361355 0.000186 0.248419 4 6 0 0.445766 0.776442 -0.780485 5 1 0 2.273186 -0.000058 1.345205 6 1 0 3.419526 0.000414 -0.041927 7 8 0 1.736361 1.144027 -0.299123 8 1 0 0.344233 1.186669 -1.792793 9 1 0 0.344582 -1.185886 -1.793383 10 6 0 -0.604043 -0.669617 1.472950 11 6 0 -0.603627 0.669084 1.472795 12 6 0 -0.717185 1.293884 0.101918 13 6 0 -2.027268 0.777777 -0.562944 14 6 0 -2.027792 -0.777860 -0.562674 15 6 0 -0.717881 -1.294417 0.102127 16 1 0 -0.696476 2.386425 0.134540 17 1 0 -0.528076 1.276093 2.369963 18 1 0 -0.528620 -1.276553 2.370180 19 1 0 -0.697464 -2.386977 0.134705 20 1 0 -2.889079 -1.169026 -0.014408 21 1 0 -2.098565 -1.168163 -1.585027 22 1 0 -2.888380 1.169553 -0.014841 23 1 0 -2.097779 1.167859 -1.585400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425678 0.000000 3 C 2.308848 1.413783 0.000000 4 C 1.552607 2.363114 2.308830 0.000000 5 H 2.908800 2.073872 1.100324 2.908775 0.000000 6 H 3.160866 2.051115 1.097281 3.160844 1.799508 7 O 2.363110 2.287627 1.413786 1.425645 2.073867 8 H 2.210681 3.098175 3.105329 1.096979 3.869911 9 H 1.096992 2.042332 3.105334 2.210641 3.869940 10 C 2.488669 2.974179 3.277453 2.875961 2.956870 11 C 2.875638 3.450276 3.276833 2.487974 2.956363 12 C 2.533242 3.481970 3.342533 1.548817 3.487459 13 C 2.929018 4.234205 4.530228 2.482584 4.768644 14 C 2.483370 3.791355 4.530766 2.929468 4.769003 15 C 1.550091 2.491810 3.343515 2.534074 3.488135 16 H 3.484982 4.309283 3.880391 2.175783 3.997488 17 H 3.884343 4.255678 3.804957 3.335167 3.244343 18 H 3.336041 3.503880 3.805771 3.884701 3.245017 19 H 2.177245 2.767631 3.881733 3.485938 3.998431 20 H 3.444466 4.634633 5.385460 3.936103 5.464797 21 H 2.697232 4.045015 4.961597 3.301878 5.391005 22 H 3.935798 5.179107 5.384834 3.443439 5.464383 23 H 3.301095 4.658252 4.960869 2.696427 5.390530 6 7 8 9 10 6 H 0.000000 7 O 2.051108 0.000000 8 H 3.732313 2.042276 0.000000 9 H 3.732317 3.098122 2.372555 0.000000 10 C 4.351195 3.450658 3.874288 3.440255 0.000000 11 C 4.350547 2.973349 3.439534 3.874007 1.338702 12 C 4.336604 2.490618 2.174404 3.296783 2.397471 13 C 5.526601 3.790599 2.702543 3.315965 2.874958 14 C 5.527220 4.234615 3.316485 2.703569 2.486472 15 C 4.337681 3.482860 3.297665 2.175676 1.510791 16 H 4.760847 2.765920 2.497419 4.190715 3.337556 17 H 4.798764 3.502732 4.254110 4.914909 2.143873 18 H 4.799663 4.256116 4.915250 4.255110 1.085855 19 H 4.762398 4.310418 4.191817 2.499201 2.179209 20 H 6.416139 5.179379 4.377928 3.690745 2.771828 21 H 5.847740 4.659016 3.399362 2.452079 3.439966 22 H 6.415395 4.633540 3.689335 4.377596 3.288505 23 H 5.846870 4.044219 2.450875 3.398308 3.867954 11 12 13 14 15 11 C 0.000000 12 C 1.510819 0.000000 13 C 2.486523 1.557152 0.000000 14 C 2.874896 2.539980 1.555637 0.000000 15 C 2.397315 2.588301 2.539842 1.557131 0.000000 16 H 2.179175 1.093224 2.201190 3.503029 3.681046 17 H 1.085854 2.275985 3.331341 3.881782 3.433166 18 H 2.143929 3.433325 3.881937 3.331343 2.276006 19 H 3.337484 3.681060 3.502965 2.201220 1.093237 20 H 3.288421 3.285814 2.198556 1.093353 2.177935 21 H 3.867893 3.288719 2.199186 1.096609 2.183739 22 H 2.771935 2.177883 1.093352 2.198443 3.285710 23 H 3.440032 2.183795 1.096610 2.199248 3.288566 16 17 18 19 20 16 H 0.000000 17 H 2.501662 0.000000 18 H 4.294610 2.552647 0.000000 19 H 4.773402 4.294550 2.501779 0.000000 20 H 4.179823 4.151887 3.357021 2.511736 0.000000 21 H 4.190210 4.907420 4.256776 2.531022 1.758339 22 H 2.511480 3.357033 4.152135 4.179879 2.338579 23 H 2.531155 4.256827 4.907548 4.190048 2.924927 21 22 23 21 H 0.000000 22 H 2.924758 0.000000 23 H 2.336022 1.758326 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 0.439443 -0.776005 -0.765130 2 8 0 1.725792 -1.143927 -0.272690 3 6 0 2.345880 -0.000485 0.281218 4 6 0 0.439613 0.776601 -0.764238 5 1 0 2.248062 -0.001084 1.377185 6 1 0 3.406566 -0.000422 0.000197 7 8 0 1.726012 1.143699 -0.271409 8 1 0 0.347096 1.187201 -1.777259 9 1 0 0.346864 -1.185354 -1.778665 10 6 0 -0.630346 -0.669968 1.479370 11 6 0 -0.629598 0.668734 1.479680 12 6 0 -0.730932 1.294031 0.108073 13 6 0 -2.035239 0.778479 -0.568472 14 6 0 -2.036149 -0.777158 -0.568743 15 6 0 -0.732268 -1.294269 0.107383 16 1 0 -0.710241 2.386556 0.141253 17 1 0 -0.561797 1.275416 2.377688 18 1 0 -0.562972 -1.277230 2.377020 19 1 0 -0.712407 -2.386846 0.139763 20 1 0 -2.902325 -1.168296 -0.028214 21 1 0 -2.098017 -1.167092 -1.591814 22 1 0 -2.901045 1.170283 -0.027834 23 1 0 -2.096652 1.168929 -1.591374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0420000 1.1622798 1.0592519 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9552792171 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= 225 RedAO= T EigKep= 8.40D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000302 0.000107 0.000163 Ang= -0.04 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. 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) = -500.602490045 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075615 -0.000349564 0.000261628 2 8 -0.000160954 -0.000102463 -0.000146636 3 6 0.000024478 0.000009069 0.000168291 4 6 0.000351148 0.000146910 0.000017569 5 1 -0.000104822 -0.000001936 -0.000120030 6 1 -0.000137913 -0.000002414 -0.000046214 7 8 -0.000081577 0.000096393 -0.000134559 8 1 -0.000056205 -0.000024665 0.000040019 9 1 -0.000086208 -0.000004617 0.000080363 10 6 0.000034914 0.000197402 0.000003608 11 6 -0.000013913 -0.000181857 0.000068375 12 6 -0.000097273 0.000145408 -0.000041498 13 6 0.000007577 0.000058718 -0.000007432 14 6 0.000080106 -0.000050412 -0.000055170 15 6 0.000248671 0.000031480 -0.000301854 16 1 -0.000132682 0.000015181 0.000135592 17 1 -0.000003544 0.000040769 -0.000024841 18 1 -0.000013551 -0.000035580 -0.000023166 19 1 -0.000085617 0.000008032 0.000099741 20 1 0.000085415 0.000002154 -0.000000596 21 1 -0.000012171 0.000022781 0.000016895 22 1 0.000084675 0.000006578 -0.000006263 23 1 -0.000006169 -0.000027367 0.000016179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351148 RMS 0.000113107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328423 RMS 0.000062936 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -8.88D-06 DEPred=-7.28D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 1.4270D+00 1.1834D-01 Trust test= 1.22D+00 RLast= 3.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00395 0.00602 0.01294 0.01400 0.02110 Eigenvalues --- 0.02262 0.02599 0.02733 0.03377 0.03986 Eigenvalues --- 0.04711 0.04773 0.04867 0.05104 0.05180 Eigenvalues --- 0.05315 0.05425 0.05856 0.06707 0.07045 Eigenvalues --- 0.07373 0.07729 0.07861 0.07954 0.08142 Eigenvalues --- 0.08447 0.08733 0.08930 0.10229 0.10417 Eigenvalues --- 0.11702 0.12032 0.12247 0.12969 0.15827 Eigenvalues --- 0.16000 0.17237 0.17270 0.18964 0.23258 Eigenvalues --- 0.25324 0.28478 0.28728 0.31684 0.32464 Eigenvalues --- 0.32897 0.33060 0.33234 0.33873 0.34208 Eigenvalues --- 0.34906 0.35033 0.35277 0.35283 0.36130 Eigenvalues --- 0.36383 0.36826 0.37211 0.38939 0.40495 Eigenvalues --- 0.41094 0.45471 0.52505 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.48258117D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93990 0.27747 -0.21992 -0.04577 0.04833 Iteration 1 RMS(Cart)= 0.00165722 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69414 -0.00028 -0.00022 -0.00008 -0.00030 2.69384 R2 2.93400 0.00025 0.00107 -0.00008 0.00100 2.93500 R3 2.07301 -0.00006 0.00002 -0.00016 -0.00014 2.07288 R4 2.92925 -0.00033 0.00003 -0.00241 -0.00237 2.92688 R5 2.67166 0.00002 -0.00015 0.00013 -0.00002 2.67164 R6 2.07931 -0.00011 0.00017 -0.00033 -0.00016 2.07915 R7 2.07356 -0.00012 0.00011 -0.00039 -0.00028 2.07328 R8 2.67167 0.00002 -0.00015 0.00012 -0.00003 2.67164 R9 2.69408 -0.00022 -0.00020 0.00003 -0.00018 2.69390 R10 2.07299 -0.00004 0.00003 -0.00012 -0.00009 2.07290 R11 2.92684 0.00012 0.00059 0.00181 0.00239 2.92923 R12 2.52978 -0.00007 -0.00035 0.00017 -0.00018 2.52960 R13 2.85498 0.00005 0.00055 -0.00007 0.00048 2.85546 R14 2.05197 0.00000 -0.00002 0.00003 0.00001 2.05197 R15 2.85503 0.00003 0.00054 -0.00016 0.00038 2.85541 R16 2.05197 0.00000 -0.00002 0.00003 0.00001 2.05198 R17 2.94259 -0.00010 -0.00024 -0.00003 -0.00027 2.94232 R18 2.06589 0.00002 0.00001 0.00002 0.00003 2.06592 R19 2.93973 0.00002 -0.00001 0.00012 0.00010 2.93983 R20 2.06614 -0.00007 0.00005 -0.00016 -0.00011 2.06603 R21 2.07229 -0.00002 0.00003 -0.00009 -0.00006 2.07223 R22 2.94255 -0.00009 -0.00023 0.00004 -0.00019 2.94236 R23 2.06614 -0.00007 0.00005 -0.00017 -0.00011 2.06603 R24 2.07229 -0.00002 0.00003 -0.00009 -0.00006 2.07223 R25 2.06592 -0.00001 0.00000 -0.00003 -0.00002 2.06590 A1 1.83151 0.00003 -0.00018 -0.00007 -0.00025 1.83127 A2 1.87442 0.00001 0.00026 -0.00033 -0.00008 1.87434 A3 1.98375 -0.00002 0.00066 0.00052 0.00118 1.98493 A4 1.95379 0.00002 -0.00069 0.00040 -0.00029 1.95350 A5 1.91145 0.00002 -0.00017 0.00032 0.00015 1.91160 A6 1.90869 -0.00005 0.00008 -0.00078 -0.00069 1.90800 A7 1.89900 -0.00011 -0.00007 -0.00095 -0.00101 1.89800 A8 1.92923 -0.00006 0.00017 0.00005 0.00023 1.92946 A9 1.90041 -0.00008 0.00019 -0.00034 -0.00015 1.90026 A10 1.88505 0.00017 0.00018 -0.00049 -0.00030 1.88474 A11 1.91881 0.00010 -0.00089 0.00098 0.00009 1.91890 A12 1.92922 -0.00005 0.00017 0.00007 0.00025 1.92947 A13 1.90040 -0.00008 0.00020 -0.00032 -0.00013 1.90027 A14 1.83153 0.00004 -0.00018 -0.00011 -0.00029 1.83124 A15 1.95386 0.00001 -0.00070 0.00027 -0.00043 1.95343 A16 1.91168 -0.00006 -0.00022 -0.00009 -0.00031 1.91137 A17 1.87439 0.00000 0.00026 -0.00029 -0.00003 1.87436 A18 1.98365 0.00001 0.00069 0.00069 0.00138 1.98503 A19 1.90850 0.00000 0.00013 -0.00044 -0.00031 1.90819 A20 1.89901 -0.00014 -0.00008 -0.00096 -0.00102 1.89799 A21 1.99706 0.00005 0.00004 0.00020 0.00024 1.99731 A22 2.16400 0.00002 -0.00003 0.00019 0.00017 2.16417 A23 2.12212 -0.00007 -0.00002 -0.00040 -0.00041 2.12171 A24 1.99724 -0.00001 0.00000 -0.00010 -0.00010 1.99714 A25 2.16390 0.00005 -0.00001 0.00036 0.00036 2.16426 A26 2.12204 -0.00005 0.00000 -0.00026 -0.00026 2.12178 A27 1.89901 -0.00002 -0.00009 0.00002 -0.00007 1.89894 A28 1.85223 -0.00006 -0.00023 -0.00050 -0.00073 1.85150 A29 1.91416 0.00011 0.00009 0.00114 0.00123 1.91539 A30 1.88977 0.00002 0.00035 -0.00029 0.00006 1.88983 A31 1.96578 -0.00003 -0.00019 -0.00029 -0.00048 1.96530 A32 1.93897 -0.00002 0.00008 -0.00011 -0.00003 1.93894 A33 1.90885 0.00000 0.00005 -0.00008 -0.00002 1.90883 A34 1.90690 -0.00005 0.00013 -0.00020 -0.00008 1.90683 A35 1.91166 0.00004 -0.00013 0.00010 -0.00003 1.91163 A36 1.93689 0.00001 -0.00014 0.00026 0.00012 1.93701 A37 1.93463 0.00000 0.00002 -0.00012 -0.00009 1.93453 A38 1.86429 0.00001 0.00007 0.00004 0.00011 1.86440 A39 1.90872 0.00004 0.00008 0.00016 0.00024 1.90896 A40 1.93705 -0.00003 -0.00017 -0.00002 -0.00019 1.93686 A41 1.93454 0.00002 0.00004 0.00003 0.00007 1.93461 A42 1.90700 -0.00004 0.00010 -0.00037 -0.00027 1.90673 A43 1.91161 0.00000 -0.00012 0.00019 0.00007 1.91168 A44 1.86432 0.00001 0.00006 0.00000 0.00006 1.86438 A45 1.89865 0.00004 -0.00001 0.00066 0.00065 1.89929 A46 1.85201 -0.00001 -0.00018 -0.00010 -0.00028 1.85172 A47 1.91461 0.00001 -0.00002 0.00035 0.00033 1.91494 A48 1.88976 -0.00003 0.00035 -0.00026 0.00009 1.88985 A49 1.96585 -0.00001 -0.00020 -0.00041 -0.00061 1.96523 A50 1.93903 0.00000 0.00006 -0.00020 -0.00014 1.93889 D1 0.22220 0.00000 0.00033 0.00359 0.00391 0.22611 D2 2.30381 0.00005 -0.00043 0.00385 0.00341 2.30723 D3 -1.86576 -0.00002 0.00028 0.00296 0.00323 -1.86253 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D5 2.02764 0.00003 -0.00015 -0.00030 -0.00044 2.02720 D6 -2.13560 0.00000 -0.00059 -0.00074 -0.00133 -2.13693 D7 -2.02759 -0.00004 0.00014 0.00021 0.00035 -2.02724 D8 0.00003 -0.00001 -0.00001 -0.00006 -0.00006 -0.00003 D9 2.11998 -0.00004 -0.00045 -0.00050 -0.00095 2.11903 D10 2.13561 0.00000 0.00059 0.00072 0.00131 2.13692 D11 -2.11995 0.00003 0.00044 0.00045 0.00090 -2.11905 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D13 1.09508 0.00005 -0.00008 0.00068 0.00061 1.09569 D14 3.12484 0.00004 0.00023 0.00065 0.00088 3.12572 D15 -1.06234 0.00004 0.00019 0.00053 0.00073 -1.06161 D16 -0.94685 0.00002 -0.00016 0.00024 0.00008 -0.94677 D17 1.08291 0.00001 0.00015 0.00020 0.00035 1.08326 D18 -3.10427 0.00000 0.00012 0.00009 0.00020 -3.10407 D19 -3.09378 0.00002 0.00075 0.00005 0.00079 -3.09299 D20 -1.06403 0.00000 0.00106 0.00001 0.00107 -1.06296 D21 1.03198 0.00000 0.00102 -0.00010 0.00092 1.03290 D22 1.74184 -0.00005 -0.00019 -0.00621 -0.00640 1.73544 D23 -2.43182 -0.00001 -0.00105 -0.00518 -0.00624 -2.43806 D24 -0.37072 -0.00005 -0.00061 -0.00603 -0.00665 -0.37738 D25 0.37074 0.00004 0.00061 0.00600 0.00663 0.37736 D26 -1.74184 0.00004 0.00019 0.00620 0.00639 -1.73545 D27 2.43184 0.00000 0.00105 0.00515 0.00620 2.43804 D28 -0.22222 0.00000 -0.00033 -0.00355 -0.00386 -0.22609 D29 -2.30392 -0.00004 0.00045 -0.00367 -0.00321 -2.30713 D30 1.86598 -0.00004 -0.00034 -0.00334 -0.00367 1.86231 D31 0.94700 -0.00002 0.00012 -0.00051 -0.00039 0.94662 D32 -1.08307 0.00000 -0.00012 0.00008 -0.00004 -1.08310 D33 3.10429 0.00000 -0.00012 -0.00011 -0.00024 3.10405 D34 -1.09505 -0.00003 0.00007 -0.00074 -0.00067 -1.09572 D35 -3.12512 -0.00002 -0.00016 -0.00015 -0.00032 -3.12544 D36 1.06223 -0.00001 -0.00017 -0.00034 -0.00052 1.06171 D37 3.09405 -0.00004 -0.00081 -0.00051 -0.00132 3.09273 D38 1.06398 -0.00002 -0.00105 0.00007 -0.00097 1.06301 D39 -1.03185 -0.00002 -0.00105 -0.00012 -0.00117 -1.03302 D40 0.00009 0.00002 -0.00002 -0.00015 -0.00017 -0.00008 D41 -3.14050 -0.00001 0.00231 -0.00059 0.00171 -3.13879 D42 3.14031 0.00005 -0.00227 0.00094 -0.00132 3.13899 D43 -0.00028 0.00002 0.00007 0.00050 0.00056 0.00028 D44 0.99720 0.00004 0.00037 0.00024 0.00060 0.99780 D45 -1.00817 0.00004 0.00040 0.00015 0.00055 -1.00762 D46 3.12375 0.00007 0.00021 0.00087 0.00107 3.12482 D47 -2.14306 0.00001 0.00254 -0.00083 0.00172 -2.14134 D48 2.13476 0.00001 0.00258 -0.00091 0.00167 2.13643 D49 -0.01651 0.00004 0.00238 -0.00019 0.00219 -0.01432 D50 -0.99797 0.00003 -0.00019 0.00112 0.00093 -0.99705 D51 1.00786 -0.00004 -0.00033 0.00038 0.00006 1.00792 D52 -3.12416 -0.00007 -0.00011 -0.00015 -0.00026 -3.12442 D53 2.14264 0.00006 -0.00245 0.00155 -0.00090 2.14174 D54 -2.13471 -0.00001 -0.00259 0.00081 -0.00178 -2.13648 D55 0.01646 -0.00004 -0.00237 0.00028 -0.00209 0.01437 D56 1.08164 -0.00001 0.00020 -0.00086 -0.00067 1.08097 D57 -3.07832 -0.00003 0.00014 -0.00072 -0.00058 -3.07890 D58 -1.04179 -0.00003 0.00022 -0.00073 -0.00051 -1.04230 D59 -0.95465 0.00003 0.00025 -0.00048 -0.00023 -0.95488 D60 1.16858 0.00001 0.00020 -0.00034 -0.00015 1.16843 D61 -3.07808 0.00001 0.00027 -0.00035 -0.00008 -3.07816 D62 -3.12193 0.00007 0.00020 0.00015 0.00035 -3.12158 D63 -0.99871 0.00005 0.00015 0.00029 0.00043 -0.99827 D64 1.03782 0.00005 0.00022 0.00028 0.00050 1.03832 D65 -0.00020 -0.00002 0.00005 0.00035 0.00040 0.00020 D66 2.10497 -0.00006 0.00012 -0.00002 0.00010 2.10507 D67 -2.10951 -0.00005 0.00011 -0.00001 0.00011 -2.10941 D68 -2.10524 0.00004 -0.00006 0.00049 0.00043 -2.10481 D69 -0.00007 0.00000 0.00002 0.00012 0.00014 0.00007 D70 2.06863 0.00000 0.00001 0.00013 0.00014 2.06877 D71 2.10932 0.00003 -0.00007 0.00035 0.00028 2.10960 D72 -2.06870 -0.00002 0.00001 -0.00002 -0.00001 -2.06871 D73 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 D74 -1.08064 -0.00007 -0.00042 -0.00088 -0.00130 -1.08195 D75 0.95510 -0.00004 -0.00036 -0.00030 -0.00066 0.95444 D76 3.12249 -0.00008 -0.00033 -0.00113 -0.00146 3.12103 D77 3.07915 -0.00003 -0.00033 -0.00073 -0.00105 3.07809 D78 -1.16830 0.00000 -0.00026 -0.00014 -0.00040 -1.16870 D79 0.99910 -0.00004 -0.00024 -0.00097 -0.00121 0.99789 D80 1.04256 -0.00002 -0.00039 -0.00063 -0.00102 1.04155 D81 3.07830 0.00001 -0.00033 -0.00004 -0.00037 3.07793 D82 -1.03748 -0.00003 -0.00030 -0.00087 -0.00117 -1.03866 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.012336 0.001800 NO RMS Displacement 0.001658 0.001200 NO Predicted change in Energy=-2.859078D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445763 -0.776659 -0.781045 2 8 0 1.737192 -1.143926 -0.302054 3 6 0 2.359718 -0.000288 0.248676 4 6 0 0.446023 0.776475 -0.781273 5 1 0 2.266658 -0.000133 1.344974 6 1 0 3.419005 -0.000525 -0.037000 7 8 0 1.737605 1.143426 -0.302357 8 1 0 0.343204 1.185897 -1.793726 9 1 0 0.342777 -1.186408 -1.793336 10 6 0 -0.603061 -0.669140 1.472988 11 6 0 -0.603422 0.669466 1.473247 12 6 0 -0.717415 1.294573 0.102327 13 6 0 -2.027120 0.778000 -0.562580 14 6 0 -2.026661 -0.777691 -0.562968 15 6 0 -0.716824 -1.294022 0.101916 16 1 0 -0.697562 2.387120 0.135724 17 1 0 -0.526520 1.276566 2.370246 18 1 0 -0.526077 -1.276460 2.369830 19 1 0 -0.696762 -2.386557 0.135183 20 1 0 -2.887722 -1.169417 -0.014867 21 1 0 -2.097168 -1.167669 -1.585431 22 1 0 -2.888325 1.169100 -0.014257 23 1 0 -2.097856 1.168361 -1.584879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425520 0.000000 3 C 2.307878 1.413771 0.000000 4 C 1.553134 2.363198 2.307896 0.000000 5 H 2.904929 2.073957 1.100241 2.904954 0.000000 6 H 3.161670 2.050882 1.097132 3.161691 1.799376 7 O 2.363202 2.287351 1.413768 1.425552 2.073962 8 H 2.210807 3.097799 3.105602 1.096932 3.867529 9 H 1.096919 2.042086 3.105598 2.210846 3.867500 10 C 2.488425 2.975396 3.274807 2.876122 2.949448 11 C 2.876439 3.452327 3.275415 2.489106 2.949945 12 C 2.534429 3.483517 3.341680 1.550084 3.482115 13 C 2.929136 4.234586 4.528600 2.482795 4.762435 14 C 2.482023 3.790619 4.528073 2.928696 4.762083 15 C 1.548836 2.491569 3.340718 2.533613 3.481452 16 H 3.486711 4.311376 3.880649 2.177808 3.993478 17 H 3.884804 4.257271 3.802865 3.335866 3.237744 18 H 3.335009 3.504128 3.802069 3.884452 3.237084 19 H 2.176375 2.767569 3.879334 3.485774 3.992552 20 H 3.442878 4.633892 5.382560 3.935446 5.457475 21 H 2.695630 4.043505 4.958886 3.300634 5.384551 22 H 3.935745 5.179607 5.383174 3.443886 5.457881 23 H 3.301400 4.658315 4.959599 2.696420 5.385016 6 7 8 9 10 6 H 0.000000 7 O 2.050888 0.000000 8 H 3.735537 2.042141 0.000000 9 H 3.735534 3.097852 2.372305 0.000000 10 C 4.347887 3.451951 3.874016 3.439629 0.000000 11 C 4.348523 2.976209 3.440337 3.874291 1.338606 12 C 4.336664 2.492737 2.175256 3.297394 2.397490 13 C 5.526537 3.791360 2.701951 3.315128 2.875013 14 C 5.525931 4.234184 3.314620 2.700943 2.486673 15 C 4.335610 3.482644 3.296531 2.174009 1.511046 16 H 4.762017 2.769248 2.499781 4.192098 3.337354 17 H 4.795097 3.505252 4.254797 4.915011 2.143992 18 H 4.794217 4.256840 4.914677 4.253818 1.085858 19 H 4.760497 4.310262 4.191019 2.498036 2.178996 20 H 6.414173 5.179339 4.376155 3.687732 2.771943 21 H 5.847053 4.657566 3.396774 2.448858 3.440177 22 H 6.414901 4.634964 3.689116 4.376479 3.288383 23 H 5.847904 4.044286 2.450040 3.397805 3.867994 11 12 13 14 15 11 C 0.000000 12 C 1.511019 0.000000 13 C 2.486622 1.557009 0.000000 14 C 2.875074 2.539886 1.555691 0.000000 15 C 2.397644 2.588595 2.540020 1.557029 0.000000 16 H 2.179029 1.093238 2.201050 3.502957 3.681348 17 H 1.085859 2.276010 3.331942 3.882543 3.433579 18 H 2.143938 3.433423 3.882391 3.331940 2.275989 19 H 3.337425 3.681334 3.503019 2.201021 1.093225 20 H 3.288465 3.285607 2.198422 1.093294 2.177605 21 H 3.868056 3.288598 2.199263 1.096578 2.183679 22 H 2.771838 2.177656 1.093294 2.198533 3.285709 23 H 3.440112 2.183623 1.096577 2.199202 3.288747 16 17 18 19 20 16 H 0.000000 17 H 2.501135 0.000000 18 H 4.294468 2.553027 0.000000 19 H 4.773677 4.294527 2.501019 0.000000 20 H 4.179526 4.152936 3.357916 2.510827 0.000000 21 H 4.190202 4.908014 4.257258 2.531272 1.758309 22 H 2.511077 3.357905 4.152692 4.179471 2.338518 23 H 2.531140 4.257208 4.907887 4.190360 2.924728 21 22 23 21 H 0.000000 22 H 2.924895 0.000000 23 H 2.336029 1.758323 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 0.439774 -0.776860 -0.764035 2 8 0 1.726787 -1.143565 -0.272882 3 6 0 2.343840 0.000477 0.283142 4 6 0 0.439607 0.776274 -0.764912 5 1 0 2.240574 0.001064 1.378526 6 1 0 3.405742 0.000419 0.007345 7 8 0 1.726571 1.143786 -0.274141 8 1 0 0.346109 1.185244 -1.778451 9 1 0 0.346335 -1.187060 -1.777069 10 6 0 -0.630028 -0.668695 1.480087 11 6 0 -0.630762 0.669911 1.479780 12 6 0 -0.732154 1.294414 0.107595 13 6 0 -2.035466 0.777196 -0.569265 14 6 0 -2.034573 -0.778495 -0.568995 15 6 0 -0.730843 -1.294181 0.108276 16 1 0 -0.712915 2.386981 0.140717 17 1 0 -0.562386 1.277407 2.377201 18 1 0 -0.561234 -1.275619 2.377861 19 1 0 -0.710790 -2.386696 0.142187 20 1 0 -2.900594 -1.170234 -0.028774 21 1 0 -2.095445 -1.168919 -1.591907 22 1 0 -2.901849 1.168284 -0.029151 23 1 0 -2.096785 1.167110 -1.592342 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0412427 1.1624282 1.0595350 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9640704452 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000414 0.000116 -0.000222 Ang= 0.06 deg. 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) = -500.602491921 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240494 -0.000009051 -0.000067845 2 8 -0.000119343 -0.000080899 -0.000046206 3 6 0.000175882 -0.000009100 0.000184168 4 6 -0.000029635 0.000207543 0.000171372 5 1 -0.000093540 0.000002007 -0.000093221 6 1 -0.000094762 0.000002333 -0.000073193 7 8 -0.000197224 0.000086948 -0.000057949 8 1 -0.000047282 0.000029485 0.000055102 9 1 -0.000017826 -0.000000785 0.000015545 10 6 0.000037628 0.000052647 -0.000035667 11 6 0.000085515 -0.000068096 -0.000099095 12 6 0.000275120 -0.000094980 -0.000151507 13 6 0.000048559 0.000010349 -0.000032274 14 6 -0.000022918 -0.000018468 0.000014811 15 6 -0.000063417 -0.000078179 0.000103822 16 1 -0.000041622 -0.000007945 0.000040107 17 1 -0.000054260 0.000016479 -0.000006653 18 1 -0.000044410 -0.000021463 -0.000008316 19 1 -0.000087763 -0.000014786 0.000075210 20 1 0.000039838 -0.000011494 -0.000000523 21 1 -0.000011851 0.000018420 0.000003283 22 1 0.000040597 0.000002909 0.000005089 23 1 -0.000017779 -0.000013877 0.000003941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275120 RMS 0.000085089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316119 RMS 0.000045858 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -1.88D-06 DEPred=-2.86D-06 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 1.4270D+00 6.0055D-02 Trust test= 6.56D-01 RLast= 2.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 0 Eigenvalues --- 0.00338 0.00605 0.01295 0.01500 0.02110 Eigenvalues --- 0.02234 0.02639 0.02669 0.03434 0.04035 Eigenvalues --- 0.04572 0.04731 0.04871 0.05089 0.05182 Eigenvalues --- 0.05309 0.05426 0.05871 0.06693 0.07044 Eigenvalues --- 0.07315 0.07835 0.07863 0.07950 0.08276 Eigenvalues --- 0.08634 0.08711 0.09722 0.10263 0.10428 Eigenvalues --- 0.11706 0.12164 0.12253 0.15668 0.15994 Eigenvalues --- 0.16906 0.17243 0.17475 0.19191 0.22566 Eigenvalues --- 0.24928 0.28282 0.28488 0.31549 0.32464 Eigenvalues --- 0.32880 0.33061 0.33261 0.33851 0.34175 Eigenvalues --- 0.34911 0.34931 0.35277 0.35282 0.35981 Eigenvalues --- 0.36383 0.36848 0.37303 0.38704 0.40500 Eigenvalues --- 0.41210 0.42795 0.52432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.34416797D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80617 0.44960 -0.43538 0.14921 0.03039 Iteration 1 RMS(Cart)= 0.00049057 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69384 -0.00013 -0.00037 0.00006 -0.00031 2.69353 R2 2.93500 0.00013 0.00037 0.00010 0.00046 2.93546 R3 2.07288 -0.00001 -0.00001 -0.00005 -0.00006 2.07282 R4 2.92688 0.00012 0.00077 0.00016 0.00092 2.92780 R5 2.67164 0.00006 -0.00006 0.00036 0.00030 2.67194 R6 2.07915 -0.00008 -0.00015 -0.00013 -0.00028 2.07887 R7 2.07328 -0.00007 -0.00013 -0.00011 -0.00024 2.07304 R8 2.67164 0.00007 -0.00006 0.00036 0.00031 2.67194 R9 2.69390 -0.00019 -0.00042 0.00005 -0.00037 2.69353 R10 2.07290 -0.00004 -0.00003 -0.00005 -0.00008 2.07282 R11 2.92923 -0.00032 -0.00132 -0.00029 -0.00162 2.92762 R12 2.52960 -0.00003 0.00005 -0.00025 -0.00020 2.52940 R13 2.85546 -0.00007 0.00005 -0.00013 -0.00008 2.85539 R14 2.05197 0.00000 0.00000 0.00000 0.00000 2.05198 R15 2.85541 -0.00005 0.00010 -0.00012 -0.00002 2.85539 R16 2.05198 0.00000 0.00000 0.00000 0.00000 2.05198 R17 2.94232 -0.00003 -0.00014 0.00011 -0.00003 2.94229 R18 2.06592 -0.00001 -0.00001 0.00000 0.00000 2.06592 R19 2.93983 -0.00001 0.00009 -0.00012 -0.00004 2.93979 R20 2.06603 -0.00003 -0.00015 0.00010 -0.00005 2.06597 R21 2.07223 -0.00001 -0.00007 0.00006 -0.00001 2.07222 R22 2.94236 -0.00004 -0.00017 0.00010 -0.00007 2.94229 R23 2.06603 -0.00003 -0.00015 0.00010 -0.00005 2.06597 R24 2.07223 -0.00001 -0.00007 0.00006 -0.00001 2.07222 R25 2.06590 0.00002 0.00001 0.00001 0.00002 2.06592 A1 1.83127 0.00003 0.00002 0.00003 0.00006 1.83132 A2 1.87434 0.00000 0.00060 -0.00046 0.00013 1.87447 A3 1.98493 -0.00001 -0.00020 0.00028 0.00008 1.98502 A4 1.95350 0.00001 -0.00031 0.00027 -0.00004 1.95346 A5 1.91160 -0.00005 -0.00006 -0.00010 -0.00016 1.91144 A6 1.90800 0.00001 -0.00005 -0.00002 -0.00007 1.90793 A7 1.89800 -0.00007 0.00010 -0.00036 -0.00022 1.89777 A8 1.92946 -0.00004 -0.00015 -0.00017 -0.00033 1.92913 A9 1.90026 -0.00004 -0.00015 -0.00003 -0.00019 1.90007 A10 1.88474 0.00006 0.00025 -0.00018 0.00009 1.88484 A11 1.91890 0.00010 0.00037 0.00057 0.00094 1.91984 A12 1.92947 -0.00005 -0.00016 -0.00017 -0.00034 1.92913 A13 1.90027 -0.00004 -0.00016 -0.00003 -0.00020 1.90007 A14 1.83124 0.00002 0.00004 0.00003 0.00008 1.83132 A15 1.95343 0.00002 -0.00025 0.00029 0.00004 1.95346 A16 1.91137 0.00003 0.00014 -0.00006 0.00009 1.91146 A17 1.87436 0.00001 0.00057 -0.00046 0.00011 1.87447 A18 1.98503 -0.00004 -0.00028 0.00027 -0.00002 1.98501 A19 1.90819 -0.00004 -0.00022 -0.00005 -0.00027 1.90791 A20 1.89799 -0.00004 0.00011 -0.00035 -0.00021 1.89777 A21 1.99731 -0.00001 -0.00002 -0.00002 -0.00004 1.99727 A22 2.16417 0.00003 0.00021 0.00003 0.00024 2.16441 A23 2.12171 -0.00002 -0.00020 -0.00001 -0.00021 2.12150 A24 1.99714 0.00004 0.00013 0.00001 0.00015 1.99728 A25 2.16426 0.00000 0.00013 0.00001 0.00014 2.16440 A26 2.12178 -0.00004 -0.00027 -0.00002 -0.00029 2.12149 A27 1.89894 0.00003 -0.00006 0.00042 0.00036 1.89930 A28 1.85150 0.00003 0.00004 0.00009 0.00013 1.85163 A29 1.91539 -0.00001 0.00045 0.00017 0.00062 1.91601 A30 1.88983 -0.00004 0.00009 -0.00031 -0.00022 1.88962 A31 1.96530 0.00000 -0.00041 -0.00010 -0.00051 1.96480 A32 1.93894 0.00000 -0.00010 -0.00025 -0.00035 1.93859 A33 1.90883 0.00003 0.00014 -0.00005 0.00009 1.90892 A34 1.90683 -0.00002 -0.00027 -0.00005 -0.00032 1.90650 A35 1.91163 0.00000 0.00009 0.00014 0.00024 1.91186 A36 1.93701 -0.00002 0.00001 -0.00002 -0.00001 1.93701 A37 1.93453 0.00001 0.00001 -0.00004 -0.00004 1.93449 A38 1.86440 0.00001 0.00001 0.00002 0.00004 1.86444 A39 1.90896 -0.00002 0.00002 -0.00007 -0.00005 1.90891 A40 1.93686 0.00002 0.00015 0.00001 0.00016 1.93702 A41 1.93461 -0.00001 -0.00007 -0.00006 -0.00013 1.93449 A42 1.90673 -0.00003 -0.00019 -0.00003 -0.00022 1.90651 A43 1.91168 0.00004 0.00005 0.00013 0.00018 1.91186 A44 1.86438 0.00000 0.00003 0.00003 0.00006 1.86444 A45 1.89929 -0.00003 -0.00037 0.00035 -0.00002 1.89927 A46 1.85172 -0.00003 -0.00016 0.00005 -0.00011 1.85161 A47 1.91494 0.00008 0.00084 0.00025 0.00110 1.91604 A48 1.88985 0.00001 0.00008 -0.00031 -0.00023 1.88961 A49 1.96523 -0.00001 -0.00035 -0.00008 -0.00043 1.96480 A50 1.93889 -0.00002 -0.00005 -0.00024 -0.00029 1.93860 D1 0.22611 -0.00001 -0.00087 0.00112 0.00025 0.22636 D2 2.30723 0.00002 -0.00092 0.00123 0.00030 2.30753 D3 -1.86253 0.00003 -0.00070 0.00106 0.00036 -1.86217 D4 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 D5 2.02720 0.00004 0.00059 -0.00038 0.00021 2.02740 D6 -2.13693 0.00002 0.00025 -0.00030 -0.00005 -2.13699 D7 -2.02724 -0.00003 -0.00055 0.00040 -0.00016 -2.02740 D8 -0.00003 0.00001 0.00003 0.00001 0.00003 0.00000 D9 2.11903 0.00000 -0.00032 0.00009 -0.00023 2.11880 D10 2.13692 -0.00002 -0.00024 0.00031 0.00006 2.13699 D11 -2.11905 0.00002 0.00034 -0.00008 0.00026 -2.11879 D12 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D13 1.09569 0.00001 -0.00011 0.00037 0.00026 1.09595 D14 3.12572 0.00000 -0.00029 0.00020 -0.00008 3.12564 D15 -1.06161 0.00000 0.00002 0.00008 0.00010 -1.06151 D16 -0.94677 0.00001 0.00002 0.00022 0.00024 -0.94652 D17 1.08326 0.00000 -0.00015 0.00006 -0.00010 1.08316 D18 -3.10407 0.00000 0.00016 -0.00007 0.00008 -3.10398 D19 -3.09299 0.00002 0.00048 -0.00005 0.00044 -3.09255 D20 -1.06296 0.00000 0.00031 -0.00021 0.00010 -1.06287 D21 1.03290 0.00000 0.00061 -0.00034 0.00028 1.03317 D22 1.73544 -0.00004 0.00127 -0.00230 -0.00102 1.73442 D23 -2.43806 0.00004 0.00154 -0.00171 -0.00018 -2.43824 D24 -0.37738 0.00001 0.00141 -0.00187 -0.00047 -0.37785 D25 0.37736 0.00000 -0.00140 0.00188 0.00048 0.37785 D26 -1.73545 0.00004 -0.00127 0.00230 0.00103 -1.73442 D27 2.43804 -0.00003 -0.00152 0.00172 0.00020 2.43824 D28 -0.22609 0.00001 0.00084 -0.00112 -0.00028 -0.22637 D29 -2.30713 -0.00003 0.00083 -0.00125 -0.00041 -2.30754 D30 1.86231 0.00003 0.00089 -0.00102 -0.00013 1.86218 D31 0.94662 -0.00001 0.00011 -0.00019 -0.00008 0.94653 D32 -1.08310 0.00000 0.00001 -0.00009 -0.00007 -1.08318 D33 3.10405 0.00000 -0.00014 0.00007 -0.00007 3.10398 D34 -1.09572 -0.00003 0.00014 -0.00036 -0.00023 -1.09595 D35 -3.12544 -0.00002 0.00004 -0.00026 -0.00022 -3.12566 D36 1.06171 -0.00002 -0.00011 -0.00010 -0.00022 1.06150 D37 3.09273 0.00000 -0.00025 0.00009 -0.00016 3.09257 D38 1.06301 0.00002 -0.00035 0.00020 -0.00015 1.06286 D39 -1.03302 0.00002 -0.00050 0.00036 -0.00014 -1.03317 D40 -0.00008 -0.00002 0.00007 0.00002 0.00009 0.00001 D41 -3.13879 -0.00005 -0.00011 -0.00114 -0.00125 -3.14004 D42 3.13899 0.00002 -0.00006 0.00110 0.00104 3.14002 D43 0.00028 -0.00002 -0.00025 -0.00005 -0.00030 -0.00002 D44 0.99780 -0.00003 -0.00027 -0.00026 -0.00053 0.99727 D45 -1.00762 0.00001 0.00007 -0.00034 -0.00027 -1.00788 D46 3.12482 0.00004 0.00031 0.00025 0.00056 3.12538 D47 -2.14134 -0.00006 -0.00014 -0.00131 -0.00145 -2.14279 D48 2.13643 -0.00002 0.00021 -0.00139 -0.00119 2.13524 D49 -0.01432 0.00001 0.00044 -0.00080 -0.00036 -0.01468 D50 -0.99705 -0.00004 -0.00040 0.00012 -0.00028 -0.99733 D51 1.00792 -0.00001 -0.00034 0.00028 -0.00006 1.00786 D52 -3.12442 -0.00004 -0.00067 -0.00033 -0.00099 -3.12541 D53 2.14174 0.00000 -0.00022 0.00124 0.00102 2.14276 D54 -2.13648 0.00002 -0.00016 0.00140 0.00124 -2.13524 D55 0.01437 -0.00001 -0.00049 0.00079 0.00031 0.01467 D56 1.08097 0.00005 0.00037 0.00018 0.00055 1.08152 D57 -3.07890 0.00003 0.00030 0.00009 0.00040 -3.07850 D58 -1.04230 0.00002 0.00022 0.00017 0.00039 -1.04191 D59 -0.95488 0.00002 0.00038 -0.00021 0.00017 -0.95471 D60 1.16843 0.00000 0.00031 -0.00029 0.00002 1.16845 D61 -3.07816 -0.00001 0.00022 -0.00021 0.00001 -3.07815 D62 -3.12158 0.00005 0.00089 0.00030 0.00119 -3.12040 D63 -0.99827 0.00002 0.00082 0.00021 0.00103 -0.99724 D64 1.03832 0.00002 0.00073 0.00029 0.00102 1.03935 D65 0.00020 0.00002 -0.00017 -0.00004 -0.00021 -0.00002 D66 2.10507 -0.00002 -0.00030 -0.00012 -0.00042 2.10465 D67 -2.10941 -0.00001 -0.00021 -0.00012 -0.00033 -2.10973 D68 -2.10481 0.00004 0.00007 0.00007 0.00013 -2.10467 D69 0.00007 0.00000 -0.00006 -0.00001 -0.00007 -0.00001 D70 2.06877 0.00001 0.00003 -0.00001 0.00002 2.06879 D71 2.10960 0.00004 0.00004 0.00008 0.00012 2.10972 D72 -2.06871 0.00000 -0.00009 0.00000 -0.00009 -2.06880 D73 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D74 -1.08195 0.00003 0.00049 0.00001 0.00050 -1.08145 D75 0.95444 -0.00001 0.00001 0.00029 0.00030 0.95475 D76 3.12103 -0.00004 -0.00040 -0.00019 -0.00059 3.12044 D77 3.07809 0.00004 0.00041 0.00006 0.00047 3.07857 D78 -1.16870 -0.00001 -0.00007 0.00035 0.00028 -1.16843 D79 0.99789 -0.00003 -0.00048 -0.00014 -0.00062 0.99727 D80 1.04155 0.00004 0.00045 -0.00003 0.00043 1.04197 D81 3.07793 -0.00001 -0.00002 0.00026 0.00023 3.07817 D82 -1.03866 -0.00003 -0.00044 -0.00023 -0.00066 -1.03932 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002259 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-9.378115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446100 -0.776658 -0.781293 2 8 0 1.737493 -1.143847 -0.302629 3 6 0 2.359658 -0.000035 0.248554 4 6 0 0.446109 0.776720 -0.781209 5 1 0 2.265563 -0.000092 1.344615 6 1 0 3.418825 -0.000026 -0.037073 7 8 0 1.737505 1.143842 -0.302508 8 1 0 0.342869 1.186350 -1.793489 9 1 0 0.342857 -1.186173 -1.793620 10 6 0 -0.603042 -0.669316 1.472984 11 6 0 -0.602989 0.669183 1.473022 12 6 0 -0.716651 1.294295 0.102089 13 6 0 -2.026471 0.777886 -0.562684 14 6 0 -2.026536 -0.777785 -0.562721 15 6 0 -0.716746 -1.294321 0.102008 16 1 0 -0.697400 2.386832 0.136106 17 1 0 -0.527190 1.276536 2.369944 18 1 0 -0.527273 -1.276733 2.369865 19 1 0 -0.697551 -2.386863 0.135940 20 1 0 -2.887430 -1.169250 -0.014224 21 1 0 -2.097503 -1.167838 -1.585115 22 1 0 -2.887339 1.169384 -0.014170 23 1 0 -2.097405 1.167999 -1.585057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425357 0.000000 3 C 2.307690 1.413930 0.000000 4 C 1.553378 2.363321 2.307689 0.000000 5 H 2.903960 2.073751 1.100092 2.903958 0.000000 6 H 3.161347 2.050787 1.097004 3.161346 1.799743 7 O 2.363321 2.287689 1.413930 1.425355 2.073750 8 H 2.211017 3.097977 3.105622 1.096889 3.866793 9 H 1.096890 2.042023 3.105622 2.211014 3.866795 10 C 2.488772 2.975918 3.274868 2.876304 2.948429 11 C 2.876279 3.452227 3.274822 2.488721 2.948391 12 C 2.534009 3.482981 3.340722 1.549229 3.480360 13 C 2.928823 4.234160 4.527847 2.482219 4.760734 14 C 2.482278 3.790721 4.527887 2.928856 4.760761 15 C 1.549324 2.491919 3.340795 2.534071 3.480412 16 H 3.486672 4.311251 3.880127 2.177508 3.992123 17 H 3.884997 4.257898 3.803134 3.335700 3.237368 18 H 3.335765 3.505573 3.803194 3.885024 3.237419 19 H 2.177617 2.768911 3.880226 3.486743 3.992194 20 H 3.443101 4.633976 5.382198 3.935423 5.455887 21 H 2.696121 4.043828 4.959072 3.301141 5.383613 22 H 3.935400 5.179123 5.382151 3.443024 5.455856 23 H 3.301083 4.657865 4.959017 2.696060 5.383577 6 7 8 9 10 6 H 0.000000 7 O 2.050786 0.000000 8 H 3.735504 2.042019 0.000000 9 H 3.735503 3.097972 2.372523 0.000000 10 C 4.347831 3.452256 3.874027 3.439850 0.000000 11 C 4.347783 2.975857 3.439797 3.874006 1.338498 12 C 4.335527 2.491830 2.174270 3.296815 2.397504 13 C 5.525637 3.790664 2.701018 3.314581 2.874802 14 C 5.525683 4.234191 3.314619 2.701096 2.486402 15 C 4.335607 3.483047 3.296881 2.174364 1.511005 16 H 4.761343 2.768785 2.499330 4.191938 3.337092 17 H 4.795245 3.505489 4.254328 4.914996 2.143975 18 H 4.795312 4.257931 4.915022 4.254402 1.085860 19 H 4.761458 4.311335 4.192019 2.499462 2.178666 20 H 6.413771 5.179144 4.376011 3.687993 2.771308 21 H 5.847230 4.657922 3.397210 2.449320 3.440045 22 H 6.413716 4.633895 3.687887 4.375987 3.287925 23 H 5.847165 4.043768 2.449228 3.397132 3.867876 11 12 13 14 15 11 C 0.000000 12 C 1.511007 0.000000 13 C 2.486406 1.556994 0.000000 14 C 2.874796 2.539938 1.555671 0.000000 15 C 2.397492 2.588616 2.539929 1.556992 0.000000 16 H 2.178664 1.093236 2.200783 3.502822 3.681362 17 H 1.085860 2.275825 3.331186 3.881855 3.433479 18 H 2.143979 3.433491 3.881868 3.331186 2.275826 19 H 3.337086 3.681363 3.502818 2.200786 1.093237 20 H 3.287918 3.285554 2.198498 1.093267 2.177389 21 H 3.867870 3.288693 2.199148 1.096571 2.183775 22 H 2.771316 2.177385 1.093267 2.198490 3.285546 23 H 3.440050 2.183780 1.096571 2.199153 3.288682 16 17 18 19 20 16 H 0.000000 17 H 2.500351 0.000000 18 H 4.294220 2.553269 0.000000 19 H 4.773695 4.294216 2.500361 0.000000 20 H 4.179061 4.151729 3.356453 2.510119 0.000000 21 H 4.190294 4.907478 4.256683 2.531387 1.758320 22 H 2.510099 3.356454 4.151749 4.179066 2.338634 23 H 2.531397 4.256688 4.907488 4.190283 2.924789 21 22 23 21 H 0.000000 22 H 2.924776 0.000000 23 H 2.335837 1.758319 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 0.439873 -0.776666 -0.764423 2 8 0 1.726659 -1.143853 -0.273507 3 6 0 2.343563 -0.000036 0.283549 4 6 0 0.439885 0.776712 -0.764355 5 1 0 2.239059 -0.000081 1.378666 6 1 0 3.405395 -0.000032 0.007997 7 8 0 1.726676 1.143836 -0.273411 8 1 0 0.346267 1.186332 -1.777574 9 1 0 0.346251 -1.186191 -1.777681 10 6 0 -0.630638 -0.669297 1.479785 11 6 0 -0.630582 0.669201 1.479809 12 6 0 -0.731213 1.294299 0.107851 13 6 0 -2.034660 0.777885 -0.569329 14 6 0 -2.034728 -0.777785 -0.569351 15 6 0 -0.731313 -1.294317 0.107797 16 1 0 -0.712283 2.386836 0.142038 17 1 0 -0.563306 1.276564 2.377404 18 1 0 -0.563393 -1.276705 2.377352 19 1 0 -0.712444 -2.386858 0.141922 20 1 0 -2.900795 -1.169242 -0.029053 21 1 0 -2.095980 -1.167848 -1.592369 22 1 0 -2.900699 1.169391 -0.029023 23 1 0 -2.095877 1.167988 -1.592335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411539 1.1626002 1.0596284 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9840476206 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000222 0.000072 0.000118 Ang= -0.03 deg. 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) = -500.602492991 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032917 -0.000079698 0.000020131 2 8 -0.000056383 0.000025948 -0.000025844 3 6 0.000057933 0.000000648 0.000083183 4 6 0.000053680 0.000064498 0.000002114 5 1 -0.000015237 -0.000000192 -0.000022431 6 1 -0.000023003 -0.000000151 -0.000023440 7 8 -0.000050487 -0.000026230 -0.000025059 8 1 -0.000017580 0.000007986 -0.000000750 9 1 -0.000019844 -0.000010133 0.000002227 10 6 0.000030810 -0.000039827 -0.000038766 11 6 0.000027232 0.000041054 -0.000034015 12 6 0.000001610 0.000002888 0.000043713 13 6 -0.000012965 -0.000004399 -0.000002527 14 6 -0.000007510 0.000004927 -0.000006245 15 6 0.000027331 0.000010233 0.000024339 16 1 0.000000292 0.000002383 -0.000001164 17 1 -0.000020680 0.000003962 0.000002939 18 1 -0.000021412 -0.000003574 0.000003023 19 1 0.000003722 -0.000000618 -0.000003812 20 1 0.000009536 -0.000002228 -0.000003207 21 1 -0.000004921 0.000001595 0.000004623 22 1 0.000009407 0.000002892 -0.000003639 23 1 -0.000004447 -0.000001963 0.000004606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083183 RMS 0.000026598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050161 RMS 0.000010713 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -1.07D-06 DEPred=-9.38D-07 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-03 DXNew= 1.4270D+00 1.6484D-02 Trust test= 1.14D+00 RLast= 5.49D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 -1 0 -1 0 -1 1 0 0 1 1 ITU= 0 Eigenvalues --- 0.00441 0.00605 0.01295 0.01418 0.02110 Eigenvalues --- 0.02200 0.02647 0.02661 0.03443 0.04043 Eigenvalues --- 0.04559 0.04734 0.04873 0.05077 0.05183 Eigenvalues --- 0.05305 0.05425 0.05816 0.06602 0.07043 Eigenvalues --- 0.07255 0.07842 0.07864 0.07949 0.08249 Eigenvalues --- 0.08656 0.08805 0.09229 0.10394 0.10437 Eigenvalues --- 0.11706 0.12176 0.12259 0.15472 0.15997 Eigenvalues --- 0.17176 0.17237 0.18500 0.20285 0.22760 Eigenvalues --- 0.25036 0.28024 0.28495 0.31552 0.32464 Eigenvalues --- 0.32737 0.33061 0.33243 0.33435 0.33957 Eigenvalues --- 0.34874 0.34938 0.35277 0.35280 0.35966 Eigenvalues --- 0.36389 0.36860 0.37405 0.38780 0.40501 Eigenvalues --- 0.41304 0.41448 0.52562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.18588612D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07159 -0.00646 -0.08175 -0.01338 0.03000 Iteration 1 RMS(Cart)= 0.00016604 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69353 -0.00005 -0.00009 -0.00004 -0.00014 2.69340 R2 2.93546 0.00005 0.00007 0.00007 0.00014 2.93560 R3 2.07282 0.00000 -0.00001 0.00003 0.00001 2.07284 R4 2.92780 -0.00004 -0.00017 -0.00003 -0.00020 2.92760 R5 2.67194 0.00001 0.00004 -0.00002 0.00002 2.67196 R6 2.07887 -0.00002 -0.00006 -0.00004 -0.00010 2.07877 R7 2.07304 -0.00002 -0.00005 -0.00003 -0.00008 2.07295 R8 2.67194 0.00001 0.00004 -0.00002 0.00002 2.67196 R9 2.69353 -0.00005 -0.00009 -0.00004 -0.00013 2.69340 R10 2.07282 0.00001 -0.00001 0.00003 0.00001 2.07283 R11 2.92762 0.00000 -0.00003 0.00000 -0.00004 2.92758 R12 2.52940 0.00004 0.00001 0.00003 0.00004 2.52944 R13 2.85539 -0.00003 -0.00002 -0.00004 -0.00006 2.85533 R14 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R15 2.85539 -0.00003 -0.00002 -0.00004 -0.00006 2.85533 R16 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R17 2.94229 0.00001 -0.00002 0.00006 0.00005 2.94234 R18 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R19 2.93979 0.00001 0.00001 -0.00002 -0.00001 2.93978 R20 2.06597 -0.00001 -0.00002 -0.00002 -0.00005 2.06593 R21 2.07222 0.00000 -0.00001 -0.00001 -0.00002 2.07220 R22 2.94229 0.00001 -0.00002 0.00006 0.00005 2.94234 R23 2.06597 -0.00001 -0.00002 -0.00002 -0.00005 2.06593 R24 2.07222 0.00000 -0.00001 -0.00001 -0.00002 2.07220 R25 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 A1 1.83132 -0.00001 0.00003 -0.00008 -0.00005 1.83127 A2 1.87447 0.00001 0.00008 0.00003 0.00010 1.87458 A3 1.98502 0.00000 -0.00005 0.00004 -0.00002 1.98500 A4 1.95346 0.00001 -0.00001 0.00009 0.00008 1.95354 A5 1.91144 0.00000 0.00002 -0.00001 0.00001 1.91145 A6 1.90793 -0.00001 -0.00006 -0.00005 -0.00011 1.90782 A7 1.89777 0.00001 -0.00002 0.00006 0.00004 1.89781 A8 1.92913 0.00000 -0.00008 0.00011 0.00002 1.92915 A9 1.90007 0.00000 -0.00005 -0.00007 -0.00012 1.89995 A10 1.88484 -0.00002 0.00006 -0.00022 -0.00016 1.88468 A11 1.91984 0.00002 0.00019 0.00014 0.00033 1.92017 A12 1.92913 0.00000 -0.00008 0.00011 0.00002 1.92915 A13 1.90007 0.00000 -0.00004 -0.00007 -0.00012 1.89995 A14 1.83132 -0.00001 0.00003 -0.00008 -0.00006 1.83127 A15 1.95346 0.00001 -0.00002 0.00009 0.00007 1.95354 A16 1.91146 0.00000 0.00001 -0.00002 -0.00001 1.91145 A17 1.87447 0.00001 0.00008 0.00003 0.00010 1.87458 A18 1.98501 0.00000 -0.00005 0.00004 -0.00001 1.98500 A19 1.90791 -0.00001 -0.00005 -0.00005 -0.00009 1.90782 A20 1.89777 0.00001 -0.00002 0.00006 0.00004 1.89781 A21 1.99727 0.00001 0.00002 0.00000 0.00002 1.99729 A22 2.16441 0.00000 0.00005 -0.00002 0.00003 2.16444 A23 2.12150 -0.00001 -0.00007 0.00002 -0.00004 2.12146 A24 1.99728 0.00000 0.00001 0.00000 0.00001 1.99729 A25 2.16440 0.00000 0.00005 -0.00002 0.00003 2.16444 A26 2.12149 0.00000 -0.00006 0.00002 -0.00004 2.12146 A27 1.89930 0.00000 -0.00002 0.00007 0.00005 1.89935 A28 1.85163 -0.00001 -0.00001 -0.00001 -0.00002 1.85160 A29 1.91601 0.00000 0.00020 -0.00010 0.00010 1.91610 A30 1.88962 0.00000 -0.00003 -0.00003 -0.00007 1.88955 A31 1.96480 0.00000 -0.00009 0.00008 -0.00001 1.96479 A32 1.93859 0.00000 -0.00004 -0.00001 -0.00005 1.93854 A33 1.90892 0.00000 0.00001 -0.00001 0.00000 1.90892 A34 1.90650 -0.00001 -0.00006 0.00001 -0.00006 1.90644 A35 1.91186 0.00000 0.00004 0.00001 0.00004 1.91190 A36 1.93701 0.00000 0.00003 0.00002 0.00006 1.93706 A37 1.93449 0.00000 -0.00002 0.00000 -0.00002 1.93448 A38 1.86444 0.00000 0.00000 -0.00003 -0.00002 1.86441 A39 1.90891 0.00000 0.00002 -0.00001 0.00001 1.90892 A40 1.93702 0.00000 0.00002 0.00002 0.00005 1.93706 A41 1.93449 0.00000 -0.00001 0.00000 -0.00001 1.93448 A42 1.90651 0.00000 -0.00007 0.00000 -0.00007 1.90645 A43 1.91186 0.00000 0.00004 0.00001 0.00005 1.91190 A44 1.86444 0.00000 0.00000 -0.00003 -0.00003 1.86441 A45 1.89927 0.00000 0.00000 0.00007 0.00007 1.89935 A46 1.85161 0.00000 0.00000 -0.00001 -0.00001 1.85160 A47 1.91604 0.00000 0.00017 -0.00010 0.00007 1.91611 A48 1.88961 -0.00001 -0.00003 -0.00003 -0.00006 1.88955 A49 1.96480 0.00000 -0.00009 0.00008 -0.00001 1.96479 A50 1.93860 0.00000 -0.00005 -0.00001 -0.00005 1.93854 D1 0.22636 0.00000 -0.00012 0.00039 0.00027 0.22663 D2 2.30753 0.00001 -0.00008 0.00046 0.00038 2.30791 D3 -1.86217 0.00001 -0.00013 0.00044 0.00031 -1.86186 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.02740 0.00001 0.00010 0.00003 0.00013 2.02753 D6 -2.13699 0.00000 0.00004 0.00001 0.00005 -2.13694 D7 -2.02740 -0.00001 -0.00010 -0.00003 -0.00013 -2.02753 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.11880 -0.00001 -0.00007 -0.00001 -0.00008 2.11872 D10 2.13699 0.00000 -0.00004 -0.00001 -0.00005 2.13694 D11 -2.11879 0.00001 0.00006 0.00001 0.00008 -2.11872 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.09595 0.00000 0.00003 -0.00006 -0.00002 1.09593 D14 3.12564 -0.00001 0.00000 -0.00007 -0.00007 3.12557 D15 -1.06151 -0.00001 0.00004 -0.00014 -0.00010 -1.06161 D16 -0.94652 0.00000 0.00002 0.00003 0.00005 -0.94647 D17 1.08316 0.00000 -0.00002 0.00002 0.00001 1.08317 D18 -3.10398 0.00000 0.00002 -0.00005 -0.00002 -3.10401 D19 -3.09255 0.00000 0.00006 -0.00004 0.00002 -3.09254 D20 -1.06287 0.00000 0.00002 -0.00005 -0.00002 -1.06289 D21 1.03317 0.00000 0.00006 -0.00012 -0.00006 1.03312 D22 1.73442 -0.00001 0.00008 -0.00056 -0.00048 1.73394 D23 -2.43824 0.00002 0.00024 -0.00037 -0.00013 -2.43837 D24 -0.37785 0.00000 0.00019 -0.00061 -0.00042 -0.37827 D25 0.37785 0.00000 -0.00019 0.00061 0.00042 0.37827 D26 -1.73442 0.00001 -0.00008 0.00056 0.00048 -1.73394 D27 2.43824 -0.00002 -0.00024 0.00037 0.00013 2.43837 D28 -0.22637 0.00000 0.00012 -0.00039 -0.00027 -0.22663 D29 -2.30754 -0.00001 0.00009 -0.00046 -0.00037 -2.30791 D30 1.86218 -0.00001 0.00012 -0.00044 -0.00032 1.86186 D31 0.94653 0.00000 -0.00003 -0.00003 -0.00006 0.94647 D32 -1.08318 0.00000 0.00002 -0.00002 0.00000 -1.08317 D33 3.10398 0.00000 -0.00002 0.00005 0.00002 3.10401 D34 -1.09595 0.00000 -0.00003 0.00006 0.00002 -1.09593 D35 -3.12566 0.00001 0.00002 0.00007 0.00009 -3.12557 D36 1.06150 0.00001 -0.00003 0.00014 0.00011 1.06161 D37 3.09257 0.00000 -0.00007 0.00004 -0.00004 3.09254 D38 1.06286 0.00000 -0.00002 0.00005 0.00003 1.06289 D39 -1.03317 0.00000 -0.00007 0.00012 0.00005 -1.03312 D40 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D41 -3.14004 -0.00001 -0.00021 -0.00044 -0.00066 -3.14070 D42 3.14002 0.00001 0.00023 0.00045 0.00067 3.14069 D43 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 D44 0.99727 0.00000 0.00000 -0.00003 -0.00003 0.99724 D45 -1.00788 0.00000 0.00001 -0.00004 -0.00002 -1.00791 D46 3.12538 0.00000 0.00016 -0.00006 0.00010 3.12548 D47 -2.14279 -0.00001 -0.00023 -0.00046 -0.00069 -2.14347 D48 2.13524 -0.00001 -0.00021 -0.00047 -0.00068 2.13456 D49 -0.01468 -0.00001 -0.00007 -0.00049 -0.00056 -0.01524 D50 -0.99733 0.00000 0.00004 0.00004 0.00008 -0.99725 D51 1.00786 0.00000 0.00001 0.00004 0.00004 1.00791 D52 -3.12541 0.00000 -0.00013 0.00006 -0.00007 -3.12548 D53 2.14276 0.00001 0.00025 0.00047 0.00071 2.14347 D54 -2.13524 0.00001 0.00021 0.00047 0.00068 -2.13456 D55 0.01467 0.00001 0.00007 0.00049 0.00056 0.01524 D56 1.08152 0.00000 -0.00005 0.00002 -0.00003 1.08150 D57 -3.07850 0.00000 -0.00004 0.00005 0.00001 -3.07850 D58 -1.04191 0.00000 -0.00005 0.00002 -0.00004 -1.04195 D59 -0.95471 0.00000 -0.00001 -0.00003 -0.00004 -0.95475 D60 1.16845 0.00000 0.00000 -0.00001 -0.00001 1.16844 D61 -3.07815 0.00000 -0.00001 -0.00004 -0.00005 -3.07820 D62 -3.12040 0.00000 0.00016 -0.00011 0.00005 -3.12035 D63 -0.99724 0.00000 0.00016 -0.00008 0.00008 -0.99716 D64 1.03935 0.00000 0.00015 -0.00011 0.00004 1.03939 D65 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 D66 2.10465 0.00000 -0.00005 0.00002 -0.00003 2.10462 D67 -2.10973 -0.00001 -0.00004 0.00000 -0.00004 -2.10978 D68 -2.10467 0.00000 0.00007 -0.00001 0.00005 -2.10462 D69 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D70 2.06879 0.00000 0.00002 -0.00002 0.00000 2.06879 D71 2.10972 0.00000 0.00005 0.00001 0.00006 2.10978 D72 -2.06880 0.00000 -0.00001 0.00002 0.00001 -2.06879 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.08145 -0.00001 -0.00001 -0.00003 -0.00004 -1.08149 D75 0.95475 0.00000 -0.00002 0.00003 0.00001 0.95476 D76 3.12044 0.00000 -0.00019 0.00010 -0.00009 3.12036 D77 3.07857 0.00000 0.00000 -0.00006 -0.00006 3.07850 D78 -1.16843 0.00000 -0.00001 0.00000 -0.00001 -1.16844 D79 0.99727 0.00000 -0.00019 0.00008 -0.00011 0.99716 D80 1.04197 0.00000 0.00001 -0.00003 -0.00002 1.04195 D81 3.07817 0.00000 0.00000 0.00003 0.00003 3.07820 D82 -1.03932 0.00000 -0.00017 0.00011 -0.00006 -1.03939 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-7.155774D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4254 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.5534 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4139 -DE/DX = 0.0 ! ! R6 R(3,5) 1.1001 -DE/DX = 0.0 ! ! R7 R(3,6) 1.097 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4139 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4254 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0969 -DE/DX = 0.0 ! ! R11 R(4,12) 1.5492 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3385 -DE/DX = 0.0 ! ! R13 R(10,15) 1.511 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,12) 1.511 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0859 -DE/DX = 0.0 ! ! R17 R(12,13) 1.557 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0932 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5557 -DE/DX = 0.0 ! ! R20 R(13,22) 1.0933 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0966 -DE/DX = 0.0 ! ! R22 R(14,15) 1.557 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0933 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0966 -DE/DX = 0.0 ! ! R25 R(15,19) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,4) 104.927 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.3994 -DE/DX = 0.0 ! ! A3 A(2,1,15) 113.7331 -DE/DX = 0.0 ! ! A4 A(4,1,9) 111.925 -DE/DX = 0.0 ! ! A5 A(4,1,15) 109.5176 -DE/DX = 0.0 ! ! A6 A(9,1,15) 109.3162 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.7344 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.5311 -DE/DX = 0.0 ! ! A9 A(2,3,6) 108.8661 -DE/DX = 0.0 ! ! A10 A(2,3,7) 107.9933 -DE/DX = 0.0 ! ! A11 A(5,3,6) 109.9988 -DE/DX = 0.0 ! ! A12 A(5,3,7) 110.531 -DE/DX = 0.0 ! ! A13 A(6,3,7) 108.8661 -DE/DX = 0.0 ! ! A14 A(1,4,7) 104.9271 -DE/DX = 0.0 ! ! A15 A(1,4,8) 111.9253 -DE/DX = 0.0 ! ! A16 A(1,4,12) 109.5185 -DE/DX = 0.0 ! ! A17 A(7,4,8) 107.3993 -DE/DX = 0.0 ! ! A18 A(7,4,12) 113.7327 -DE/DX = 0.0 ! ! A19 A(8,4,12) 109.3154 -DE/DX = 0.0 ! ! A20 A(3,7,4) 108.7345 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4352 -DE/DX = 0.0 ! ! A22 A(11,10,18) 124.0117 -DE/DX = 0.0 ! ! A23 A(15,10,18) 121.553 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.436 -DE/DX = 0.0 ! ! A25 A(10,11,17) 124.0113 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.5527 -DE/DX = 0.0 ! ! A27 A(4,12,11) 108.8219 -DE/DX = 0.0 ! ! A28 A(4,12,13) 106.0904 -DE/DX = 0.0 ! ! A29 A(4,12,16) 109.7792 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.267 -DE/DX = 0.0 ! ! A31 A(11,12,16) 112.5745 -DE/DX = 0.0 ! ! A32 A(13,12,16) 111.0731 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.373 -DE/DX = 0.0 ! ! A34 A(12,13,22) 109.2346 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.5417 -DE/DX = 0.0 ! ! A36 A(14,13,22) 110.9822 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.8384 -DE/DX = 0.0 ! ! A38 A(22,13,23) 106.8244 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.3724 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9829 -DE/DX = 0.0 ! ! A41 A(13,14,21) 110.838 -DE/DX = 0.0 ! ! A42 A(15,14,20) 109.2351 -DE/DX = 0.0 ! ! A43 A(15,14,21) 109.5415 -DE/DX = 0.0 ! ! A44 A(20,14,21) 106.8245 -DE/DX = 0.0 ! ! A45 A(1,15,10) 108.8204 -DE/DX = 0.0 ! ! A46 A(1,15,14) 106.0895 -DE/DX = 0.0 ! ! A47 A(1,15,19) 109.7811 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.2669 -DE/DX = 0.0 ! ! A49 A(10,15,19) 112.5748 -DE/DX = 0.0 ! ! A50 A(14,15,19) 111.0733 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 12.9697 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 132.2118 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -106.6943 -DE/DX = 0.0 ! ! D4 D(2,1,4,7) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 116.1617 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -122.4403 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) -116.1615 -DE/DX = 0.0 ! ! D8 D(9,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D9 D(9,1,4,12) 121.3982 -DE/DX = 0.0 ! ! D10 D(15,1,4,7) 122.4404 -DE/DX = 0.0 ! ! D11 D(15,1,4,8) -121.398 -DE/DX = 0.0 ! ! D12 D(15,1,4,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,1,15,10) 62.7933 -DE/DX = 0.0 ! ! D14 D(2,1,15,14) 179.0859 -DE/DX = 0.0 ! ! D15 D(2,1,15,19) -60.8199 -DE/DX = 0.0 ! ! D16 D(4,1,15,10) -54.2319 -DE/DX = 0.0 ! ! D17 D(4,1,15,14) 62.0607 -DE/DX = 0.0 ! ! D18 D(4,1,15,19) -177.8451 -DE/DX = 0.0 ! ! D19 D(9,1,15,10) -177.1903 -DE/DX = 0.0 ! ! D20 D(9,1,15,14) -60.8977 -DE/DX = 0.0 ! ! D21 D(9,1,15,19) 59.1965 -DE/DX = 0.0 ! ! D22 D(1,2,3,5) 99.3749 -DE/DX = 0.0 ! ! D23 D(1,2,3,6) -139.7009 -DE/DX = 0.0 ! ! D24 D(1,2,3,7) -21.649 -DE/DX = 0.0 ! ! D25 D(2,3,7,4) 21.649 -DE/DX = 0.0 ! ! D26 D(5,3,7,4) -99.3749 -DE/DX = 0.0 ! ! D27 D(6,3,7,4) 139.701 -DE/DX = 0.0 ! ! D28 D(1,4,7,3) -12.9698 -DE/DX = 0.0 ! ! D29 D(8,4,7,3) -132.2123 -DE/DX = 0.0 ! ! D30 D(12,4,7,3) 106.6951 -DE/DX = 0.0 ! ! D31 D(1,4,12,11) 54.2325 -DE/DX = 0.0 ! ! D32 D(1,4,12,13) -62.0615 -DE/DX = 0.0 ! ! D33 D(1,4,12,16) 177.8451 -DE/DX = 0.0 ! ! D34 D(7,4,12,11) -62.7932 -DE/DX = 0.0 ! ! D35 D(7,4,12,13) -179.0872 -DE/DX = 0.0 ! ! D36 D(7,4,12,16) 60.8194 -DE/DX = 0.0 ! ! D37 D(8,4,12,11) 177.1914 -DE/DX = 0.0 ! ! D38 D(8,4,12,13) 60.8974 -DE/DX = 0.0 ! ! D39 D(8,4,12,16) -59.196 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0003 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) -179.9109 -DE/DX = 0.0 ! ! D42 D(18,10,11,12) 179.91 -DE/DX = 0.0 ! ! D43 D(18,10,11,17) -0.0012 -DE/DX = 0.0 ! ! D44 D(11,10,15,1) 57.1394 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) -57.7475 -DE/DX = 0.0 ! ! D46 D(11,10,15,19) 179.0711 -DE/DX = 0.0 ! ! D47 D(18,10,15,1) -122.7727 -DE/DX = 0.0 ! ! D48 D(18,10,15,14) 122.3403 -DE/DX = 0.0 ! ! D49 D(18,10,15,19) -0.841 -DE/DX = 0.0 ! ! D50 D(10,11,12,4) -57.1427 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 57.7462 -DE/DX = 0.0 ! ! D52 D(10,11,12,16) -179.0729 -DE/DX = 0.0 ! ! D53 D(17,11,12,4) 122.771 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) -122.3401 -DE/DX = 0.0 ! ! D55 D(17,11,12,16) 0.8408 -DE/DX = 0.0 ! ! D56 D(4,12,13,14) 61.9667 -DE/DX = 0.0 ! ! D57 D(4,12,13,22) -176.3853 -DE/DX = 0.0 ! ! D58 D(4,12,13,23) -59.6973 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) -54.7009 -DE/DX = 0.0 ! ! D60 D(11,12,13,22) 66.9471 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -176.3649 -DE/DX = 0.0 ! ! D62 D(16,12,13,14) -178.7857 -DE/DX = 0.0 ! ! D63 D(16,12,13,22) -57.1377 -DE/DX = 0.0 ! ! D64 D(16,12,13,23) 59.5503 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0009 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.5877 -DE/DX = 0.0 ! ! D67 D(12,13,14,21) -120.8789 -DE/DX = 0.0 ! ! D68 D(22,13,14,15) -120.5889 -DE/DX = 0.0 ! ! D69 D(22,13,14,20) -0.0003 -DE/DX = 0.0 ! ! D70 D(22,13,14,21) 118.5331 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.878 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -118.5334 -DE/DX = 0.0 ! ! D73 D(23,13,14,21) 0.0 -DE/DX = 0.0 ! ! D74 D(13,14,15,1) -61.9624 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) 54.7029 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 178.7882 -DE/DX = 0.0 ! ! D77 D(20,14,15,1) 176.3889 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -66.9458 -DE/DX = 0.0 ! ! D79 D(20,14,15,19) 57.1394 -DE/DX = 0.0 ! ! D80 D(21,14,15,1) 59.7006 -DE/DX = 0.0 ! ! D81 D(21,14,15,10) 176.3659 -DE/DX = 0.0 ! ! D82 D(21,14,15,19) -59.5488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446100 -0.776658 -0.781293 2 8 0 1.737493 -1.143847 -0.302629 3 6 0 2.359658 -0.000035 0.248554 4 6 0 0.446109 0.776720 -0.781209 5 1 0 2.265563 -0.000092 1.344615 6 1 0 3.418825 -0.000026 -0.037073 7 8 0 1.737505 1.143842 -0.302508 8 1 0 0.342869 1.186350 -1.793489 9 1 0 0.342857 -1.186173 -1.793620 10 6 0 -0.603042 -0.669316 1.472984 11 6 0 -0.602989 0.669183 1.473022 12 6 0 -0.716651 1.294295 0.102089 13 6 0 -2.026471 0.777886 -0.562684 14 6 0 -2.026536 -0.777785 -0.562721 15 6 0 -0.716746 -1.294321 0.102008 16 1 0 -0.697400 2.386832 0.136106 17 1 0 -0.527190 1.276536 2.369944 18 1 0 -0.527273 -1.276733 2.369865 19 1 0 -0.697551 -2.386863 0.135940 20 1 0 -2.887430 -1.169250 -0.014224 21 1 0 -2.097503 -1.167838 -1.585115 22 1 0 -2.887339 1.169384 -0.014170 23 1 0 -2.097405 1.167999 -1.585057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425357 0.000000 3 C 2.307690 1.413930 0.000000 4 C 1.553378 2.363321 2.307689 0.000000 5 H 2.903960 2.073751 1.100092 2.903958 0.000000 6 H 3.161347 2.050787 1.097004 3.161346 1.799743 7 O 2.363321 2.287689 1.413930 1.425355 2.073750 8 H 2.211017 3.097977 3.105622 1.096889 3.866793 9 H 1.096890 2.042023 3.105622 2.211014 3.866795 10 C 2.488772 2.975918 3.274868 2.876304 2.948429 11 C 2.876279 3.452227 3.274822 2.488721 2.948391 12 C 2.534009 3.482981 3.340722 1.549229 3.480360 13 C 2.928823 4.234160 4.527847 2.482219 4.760734 14 C 2.482278 3.790721 4.527887 2.928856 4.760761 15 C 1.549324 2.491919 3.340795 2.534071 3.480412 16 H 3.486672 4.311251 3.880127 2.177508 3.992123 17 H 3.884997 4.257898 3.803134 3.335700 3.237368 18 H 3.335765 3.505573 3.803194 3.885024 3.237419 19 H 2.177617 2.768911 3.880226 3.486743 3.992194 20 H 3.443101 4.633976 5.382198 3.935423 5.455887 21 H 2.696121 4.043828 4.959072 3.301141 5.383613 22 H 3.935400 5.179123 5.382151 3.443024 5.455856 23 H 3.301083 4.657865 4.959017 2.696060 5.383577 6 7 8 9 10 6 H 0.000000 7 O 2.050786 0.000000 8 H 3.735504 2.042019 0.000000 9 H 3.735503 3.097972 2.372523 0.000000 10 C 4.347831 3.452256 3.874027 3.439850 0.000000 11 C 4.347783 2.975857 3.439797 3.874006 1.338498 12 C 4.335527 2.491830 2.174270 3.296815 2.397504 13 C 5.525637 3.790664 2.701018 3.314581 2.874802 14 C 5.525683 4.234191 3.314619 2.701096 2.486402 15 C 4.335607 3.483047 3.296881 2.174364 1.511005 16 H 4.761343 2.768785 2.499330 4.191938 3.337092 17 H 4.795245 3.505489 4.254328 4.914996 2.143975 18 H 4.795312 4.257931 4.915022 4.254402 1.085860 19 H 4.761458 4.311335 4.192019 2.499462 2.178666 20 H 6.413771 5.179144 4.376011 3.687993 2.771308 21 H 5.847230 4.657922 3.397210 2.449320 3.440045 22 H 6.413716 4.633895 3.687887 4.375987 3.287925 23 H 5.847165 4.043768 2.449228 3.397132 3.867876 11 12 13 14 15 11 C 0.000000 12 C 1.511007 0.000000 13 C 2.486406 1.556994 0.000000 14 C 2.874796 2.539938 1.555671 0.000000 15 C 2.397492 2.588616 2.539929 1.556992 0.000000 16 H 2.178664 1.093236 2.200783 3.502822 3.681362 17 H 1.085860 2.275825 3.331186 3.881855 3.433479 18 H 2.143979 3.433491 3.881868 3.331186 2.275826 19 H 3.337086 3.681363 3.502818 2.200786 1.093237 20 H 3.287918 3.285554 2.198498 1.093267 2.177389 21 H 3.867870 3.288693 2.199148 1.096571 2.183775 22 H 2.771316 2.177385 1.093267 2.198490 3.285546 23 H 3.440050 2.183780 1.096571 2.199153 3.288682 16 17 18 19 20 16 H 0.000000 17 H 2.500351 0.000000 18 H 4.294220 2.553269 0.000000 19 H 4.773695 4.294216 2.500361 0.000000 20 H 4.179061 4.151729 3.356453 2.510119 0.000000 21 H 4.190294 4.907478 4.256683 2.531387 1.758320 22 H 2.510099 3.356454 4.151749 4.179066 2.338634 23 H 2.531397 4.256688 4.907488 4.190283 2.924789 21 22 23 21 H 0.000000 22 H 2.924776 0.000000 23 H 2.335837 1.758319 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 0.439873 -0.776666 -0.764423 2 8 0 1.726659 -1.143853 -0.273507 3 6 0 2.343563 -0.000036 0.283549 4 6 0 0.439885 0.776712 -0.764355 5 1 0 2.239059 -0.000081 1.378666 6 1 0 3.405395 -0.000032 0.007997 7 8 0 1.726676 1.143836 -0.273411 8 1 0 0.346267 1.186332 -1.777574 9 1 0 0.346251 -1.186191 -1.777681 10 6 0 -0.630638 -0.669297 1.479785 11 6 0 -0.630582 0.669201 1.479809 12 6 0 -0.731213 1.294299 0.107851 13 6 0 -2.034660 0.777885 -0.569329 14 6 0 -2.034728 -0.777785 -0.569351 15 6 0 -0.731313 -1.294317 0.107797 16 1 0 -0.712283 2.386836 0.142038 17 1 0 -0.563306 1.276564 2.377404 18 1 0 -0.563393 -1.276705 2.377352 19 1 0 -0.712444 -2.386858 0.141922 20 1 0 -2.900795 -1.169242 -0.029053 21 1 0 -2.095980 -1.167848 -1.592369 22 1 0 -2.900699 1.169391 -0.029023 23 1 0 -2.095877 1.167988 -1.592335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411539 1.1626002 1.0596284 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27117 -10.23802 -10.23784 Alpha occ. eigenvalues -- -10.19249 -10.19246 -10.18913 -10.18895 -10.18237 Alpha occ. eigenvalues -- -10.18151 -1.07913 -0.98872 -0.86363 -0.75206 Alpha occ. eigenvalues -- -0.75105 -0.74242 -0.63937 -0.61370 -0.59426 Alpha occ. eigenvalues -- -0.59261 -0.52813 -0.49878 -0.49678 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42499 -0.40961 -0.39962 Alpha occ. eigenvalues -- -0.39235 -0.38012 -0.37732 -0.34887 -0.34464 Alpha occ. eigenvalues -- -0.32566 -0.30878 -0.30213 -0.26235 -0.25769 Alpha occ. eigenvalues -- -0.23233 Alpha virt. eigenvalues -- 0.01655 0.07617 0.09720 0.11681 0.12600 Alpha virt. eigenvalues -- 0.13927 0.14513 0.14535 0.16164 0.16319 Alpha virt. eigenvalues -- 0.16476 0.18383 0.18534 0.19498 0.20580 Alpha virt. eigenvalues -- 0.21101 0.22338 0.22812 0.23737 0.23950 Alpha virt. eigenvalues -- 0.25614 0.28254 0.31530 0.34350 0.40989 Alpha virt. eigenvalues -- 0.41248 0.47666 0.50450 0.52353 0.53028 Alpha virt. eigenvalues -- 0.53934 0.55577 0.55953 0.58070 0.59382 Alpha virt. eigenvalues -- 0.60289 0.61362 0.63380 0.63717 0.65146 Alpha virt. eigenvalues -- 0.67810 0.68373 0.69695 0.72235 0.74459 Alpha virt. eigenvalues -- 0.78938 0.79157 0.80506 0.80640 0.81955 Alpha virt. eigenvalues -- 0.82980 0.83536 0.83963 0.84304 0.85230 Alpha virt. eigenvalues -- 0.87123 0.87789 0.88192 0.90555 0.91703 Alpha virt. eigenvalues -- 0.93041 0.93923 0.95266 0.95797 0.99809 Alpha virt. eigenvalues -- 1.04386 1.07441 1.09902 1.12510 1.15956 Alpha virt. eigenvalues -- 1.18569 1.20355 1.24447 1.25181 1.28707 Alpha virt. eigenvalues -- 1.36649 1.37520 1.43018 1.45295 1.46480 Alpha virt. eigenvalues -- 1.52159 1.52195 1.61258 1.61875 1.63150 Alpha virt. eigenvalues -- 1.63746 1.64337 1.68292 1.70684 1.71444 Alpha virt. eigenvalues -- 1.74741 1.77000 1.77654 1.79034 1.83585 Alpha virt. eigenvalues -- 1.86627 1.87974 1.89613 1.89944 1.92398 Alpha virt. eigenvalues -- 1.95557 1.96093 1.96221 1.97192 1.97356 Alpha virt. eigenvalues -- 2.00421 2.01754 2.04342 2.04706 2.06653 Alpha virt. eigenvalues -- 2.09435 2.11715 2.12004 2.17460 2.19233 Alpha virt. eigenvalues -- 2.21702 2.23101 2.24024 2.27508 2.29313 Alpha virt. eigenvalues -- 2.31989 2.34461 2.35500 2.35724 2.37542 Alpha virt. eigenvalues -- 2.40445 2.41223 2.44533 2.44855 2.47515 Alpha virt. eigenvalues -- 2.48841 2.48948 2.52981 2.55291 2.55311 Alpha virt. eigenvalues -- 2.58018 2.59800 2.60374 2.62419 2.63492 Alpha virt. eigenvalues -- 2.64547 2.66928 2.71448 2.72968 2.73642 Alpha virt. eigenvalues -- 2.76344 2.77591 2.78018 2.79170 2.80535 Alpha virt. eigenvalues -- 2.83725 2.83787 2.89845 2.91968 2.92611 Alpha virt. eigenvalues -- 2.94264 2.96852 3.01813 3.02577 3.09965 Alpha virt. eigenvalues -- 3.23784 3.24197 3.26768 3.28062 3.32418 Alpha virt. eigenvalues -- 3.36588 3.40758 3.42088 3.43592 3.43804 Alpha virt. eigenvalues -- 3.46300 3.54861 3.68314 4.06984 4.30811 Alpha virt. eigenvalues -- 4.32063 4.40426 4.46224 4.56278 4.61656 Alpha virt. eigenvalues -- 4.71127 4.78723 4.85245 5.18239 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14846 -19.14846 -10.27117 -10.23802 -10.23784 1 1 C 1S 0.00001 0.00000 -0.00018 0.71166 -0.69304 2 2S 0.00012 0.00015 -0.00040 0.03561 -0.03600 3 2PX 0.00029 0.00016 0.00001 0.00042 -0.00027 4 2PY -0.00012 -0.00009 -0.00016 0.00006 0.00008 5 2PZ 0.00010 0.00004 -0.00002 0.00033 -0.00037 6 3S -0.00168 -0.00090 0.00124 -0.01092 0.02549 7 3PX -0.00161 -0.00046 0.00087 0.00038 -0.00043 8 3PY 0.00036 0.00035 0.00056 0.00052 0.00518 9 3PZ -0.00048 0.00000 0.00092 -0.00166 0.00425 10 4XX 0.00019 0.00008 0.00012 -0.00616 0.00571 11 4YY 0.00010 -0.00001 -0.00008 -0.00646 0.00570 12 4ZZ 0.00007 0.00003 -0.00008 -0.00604 0.00554 13 4XY -0.00007 -0.00006 0.00003 -0.00006 -0.00001 14 4XZ 0.00006 0.00003 0.00013 0.00011 -0.00009 15 4YZ -0.00001 -0.00002 0.00000 0.00016 -0.00004 16 2 O 1S 0.80904 0.57524 -0.00008 -0.00005 0.00017 17 2S 0.02091 0.01495 -0.00002 -0.00003 0.00057 18 2PX -0.00027 -0.00019 -0.00010 0.00008 -0.00005 19 2PY 0.00068 0.00046 -0.00001 0.00001 0.00003 20 2PZ 0.00007 0.00007 -0.00005 0.00005 0.00002 21 3S 0.01100 0.00763 0.00130 0.00076 -0.00502 22 3PX -0.00042 -0.00016 0.00064 -0.00053 0.00125 23 3PY 0.00027 0.00033 -0.00028 -0.00051 -0.00061 24 3PZ -0.00010 -0.00007 0.00029 -0.00029 -0.00013 25 4XX -0.00675 -0.00477 -0.00019 -0.00034 0.00056 26 4YY -0.00675 -0.00486 -0.00051 -0.00001 0.00044 27 4ZZ -0.00672 -0.00476 0.00001 -0.00011 0.00034 28 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00011 29 4XZ -0.00001 -0.00004 -0.00017 -0.00022 0.00029 30 4YZ -0.00003 -0.00002 -0.00022 0.00000 -0.00009 31 3 C 1S 0.00000 0.00003 0.99306 0.00006 0.00000 32 2S 0.00006 0.00036 0.04860 -0.00073 -0.00001 33 2PX -0.00003 -0.00016 -0.00077 0.00003 0.00000 34 2PY -0.00044 0.00007 0.00000 0.00000 -0.00017 35 2PZ -0.00003 -0.00018 -0.00058 -0.00010 0.00000 36 3S -0.00047 -0.00281 -0.01384 0.00315 0.00004 37 3PX 0.00010 0.00061 0.00096 -0.00207 -0.00003 38 3PY 0.00115 -0.00019 0.00000 0.00000 -0.00008 39 3PZ 0.00012 0.00071 -0.00013 -0.00030 0.00000 40 4XX 0.00003 0.00015 -0.00863 0.00009 0.00000 41 4YY 0.00006 0.00038 -0.00868 -0.00003 0.00000 42 4ZZ 0.00003 0.00015 -0.00872 -0.00011 0.00000 43 4XY 0.00011 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00004 0.00004 0.00017 0.00000 45 4YZ 0.00015 -0.00002 0.00000 0.00000 -0.00003 46 4 C 1S -0.00001 0.00000 -0.00018 0.69268 0.71200 47 2S -0.00007 0.00018 -0.00040 0.03463 0.03695 48 2PX -0.00022 0.00024 0.00001 0.00041 0.00029 49 2PY -0.00008 0.00012 0.00016 -0.00007 0.00008 50 2PZ -0.00008 0.00007 -0.00002 0.00032 0.00038 51 3S 0.00129 -0.00141 0.00124 -0.01022 -0.02577 52 3PX 0.00137 -0.00096 0.00087 0.00036 0.00045 53 3PY 0.00022 -0.00045 -0.00056 -0.00066 0.00516 54 3PZ 0.00045 -0.00016 0.00092 -0.00154 -0.00430 55 4XX -0.00015 0.00014 0.00012 -0.00601 -0.00588 56 4YY -0.00010 0.00003 -0.00008 -0.00631 -0.00587 57 4ZZ -0.00006 0.00005 -0.00008 -0.00588 -0.00570 58 4XY -0.00004 0.00008 -0.00003 0.00006 -0.00001 59 4XZ -0.00004 0.00005 0.00013 0.00010 0.00009 60 4YZ 0.00000 0.00003 0.00000 -0.00016 -0.00005 61 5 H 1S 0.00002 0.00012 -0.00004 -0.00020 0.00000 62 2S -0.00001 -0.00008 0.00287 -0.00052 -0.00001 63 3PX 0.00000 0.00001 -0.00009 0.00016 0.00000 64 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00001 0.00008 0.00003 0.00004 0.00000 66 6 H 1S 0.00002 0.00013 -0.00024 -0.00001 0.00000 67 2S 0.00001 0.00005 0.00219 0.00049 0.00001 68 3PX 0.00001 0.00009 0.00011 0.00003 0.00000 69 3PY 0.00004 -0.00001 0.00000 0.00000 0.00001 70 3PZ 0.00000 -0.00001 -0.00005 0.00006 0.00000 71 7 O 1S -0.57523 0.80904 -0.00008 -0.00005 -0.00017 72 2S -0.01484 0.02099 -0.00002 -0.00002 -0.00057 73 2PX 0.00020 -0.00027 -0.00010 0.00008 0.00005 74 2PY 0.00049 -0.00066 0.00001 -0.00001 0.00003 75 2PZ -0.00004 0.00008 -0.00005 0.00005 -0.00001 76 3S -0.00788 0.01082 0.00130 0.00062 0.00503 77 3PX 0.00035 -0.00028 0.00064 -0.00049 -0.00126 78 3PY 0.00015 -0.00040 0.00028 0.00053 -0.00060 79 3PZ 0.00007 -0.00010 0.00029 -0.00029 0.00012 80 4XX 0.00481 -0.00672 -0.00019 -0.00033 -0.00057 81 4YY 0.00478 -0.00681 -0.00051 0.00000 -0.00044 82 4ZZ 0.00479 -0.00670 0.00001 -0.00010 -0.00034 83 4XY -0.00001 0.00000 0.00017 -0.00009 -0.00011 84 4XZ -0.00001 -0.00004 -0.00017 -0.00021 -0.00029 85 4YZ -0.00002 0.00003 0.00022 0.00000 -0.00009 86 8 H 1S -0.00002 0.00007 0.00007 -0.00026 0.00012 87 2S 0.00006 0.00007 0.00028 0.00139 0.00104 88 3PX -0.00003 -0.00002 -0.00005 -0.00004 -0.00005 89 3PY -0.00001 0.00002 0.00001 0.00006 -0.00003 90 3PZ 0.00004 -0.00004 0.00002 -0.00016 -0.00020 91 9 H 1S 0.00004 0.00006 0.00007 -0.00026 -0.00013 92 2S -0.00004 0.00009 0.00028 0.00142 -0.00100 93 3PX 0.00002 -0.00002 -0.00005 -0.00004 0.00005 94 3PY -0.00002 -0.00001 -0.00001 -0.00006 -0.00003 95 3PZ -0.00005 -0.00003 0.00002 -0.00017 0.00019 96 10 C 1S 0.00001 -0.00001 -0.00006 -0.00013 0.00021 97 2S -0.00001 -0.00007 -0.00011 -0.00028 0.00058 98 2PX 0.00004 0.00001 -0.00007 -0.00001 -0.00003 99 2PY -0.00001 -0.00004 -0.00003 -0.00005 -0.00007 100 2PZ -0.00002 0.00000 0.00000 0.00015 -0.00022 101 3S 0.00003 0.00028 0.00100 -0.00002 -0.00301 102 3PX -0.00001 0.00004 0.00006 -0.00002 -0.00009 103 3PY 0.00001 0.00005 -0.00015 0.00047 -0.00225 104 3PZ -0.00006 -0.00020 -0.00047 -0.00044 0.00099 105 4XX 0.00004 -0.00002 -0.00010 -0.00010 0.00017 106 4YY 0.00003 0.00000 -0.00004 -0.00011 0.00023 107 4ZZ 0.00003 -0.00001 -0.00002 -0.00012 0.00016 108 4XY -0.00002 0.00000 -0.00001 0.00007 -0.00009 109 4XZ -0.00002 -0.00002 0.00001 -0.00009 0.00011 110 4YZ 0.00000 0.00001 0.00002 0.00005 0.00006 111 11 C 1S -0.00001 -0.00001 -0.00006 -0.00013 -0.00022 112 2S -0.00001 -0.00007 -0.00011 -0.00027 -0.00058 113 2PX -0.00003 0.00002 -0.00007 -0.00001 0.00003 114 2PY 0.00000 0.00004 0.00003 0.00005 -0.00007 115 2PZ 0.00002 -0.00001 0.00000 0.00015 0.00023 116 3S 0.00006 0.00027 0.00100 -0.00010 0.00301 117 3PX 0.00002 0.00004 0.00006 -0.00002 0.00009 118 3PY 0.00000 -0.00005 0.00015 -0.00041 -0.00227 119 3PZ -0.00001 -0.00021 -0.00047 -0.00042 -0.00100 120 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00017 121 4YY -0.00003 0.00001 -0.00004 -0.00010 -0.00023 122 4ZZ -0.00003 0.00000 -0.00002 -0.00011 -0.00016 123 4XY -0.00002 0.00001 0.00001 -0.00007 -0.00009 124 4XZ 0.00001 -0.00002 0.00001 -0.00009 -0.00011 125 4YZ 0.00000 -0.00001 -0.00002 -0.00006 0.00005 126 12 C 1S -0.00001 0.00001 0.00004 0.00135 0.00137 127 2S -0.00005 0.00006 0.00018 -0.00022 -0.00043 128 2PX -0.00003 0.00006 -0.00002 -0.00008 0.00021 129 2PY 0.00002 -0.00001 -0.00002 0.00002 0.00001 130 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00030 131 3S -0.00005 0.00001 -0.00116 0.00330 0.00581 132 3PX 0.00018 -0.00038 -0.00023 0.00184 0.00283 133 3PY -0.00006 0.00018 0.00071 -0.00051 -0.00158 134 3PZ 0.00001 -0.00031 -0.00058 -0.00045 -0.00003 135 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 136 4YY -0.00004 0.00002 0.00003 -0.00014 -0.00022 137 4ZZ -0.00001 0.00002 0.00004 -0.00024 -0.00025 138 4XY -0.00001 0.00002 0.00003 -0.00002 -0.00006 139 4XZ -0.00002 0.00001 -0.00004 0.00006 0.00006 140 4YZ 0.00000 0.00000 0.00002 -0.00002 -0.00001 141 13 C 1S -0.00002 0.00003 -0.00002 -0.00007 -0.00010 142 2S -0.00011 0.00012 -0.00006 -0.00017 -0.00026 143 2PX -0.00003 0.00002 -0.00001 -0.00009 -0.00015 144 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00005 145 2PZ 0.00001 -0.00001 0.00004 0.00006 0.00003 146 3S 0.00064 -0.00063 0.00014 0.00053 0.00090 147 3PX 0.00045 -0.00036 0.00028 0.00046 0.00120 148 3PY -0.00014 -0.00006 -0.00017 0.00010 0.00029 149 3PZ -0.00011 0.00003 -0.00002 -0.00043 -0.00092 150 4XX -0.00002 0.00003 0.00001 0.00000 -0.00002 151 4YY -0.00003 0.00005 -0.00003 -0.00006 -0.00009 152 4ZZ -0.00003 0.00006 -0.00001 -0.00006 -0.00011 153 4XY 0.00000 -0.00003 -0.00001 0.00004 -0.00002 154 4XZ 0.00001 -0.00001 0.00003 -0.00003 -0.00004 155 4YZ 0.00000 0.00000 -0.00002 0.00001 0.00004 156 14 C 1S 0.00003 0.00002 -0.00002 -0.00008 0.00009 157 2S 0.00014 0.00008 -0.00006 -0.00018 0.00026 158 2PX 0.00004 0.00001 -0.00001 -0.00009 0.00014 159 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00005 160 2PZ -0.00002 -0.00001 0.00004 0.00007 -0.00003 161 3S -0.00081 -0.00038 0.00014 0.00055 -0.00088 162 3PX -0.00055 -0.00019 0.00028 0.00049 -0.00119 163 3PY -0.00012 0.00010 0.00017 -0.00011 0.00029 164 3PZ 0.00012 -0.00001 -0.00002 -0.00045 0.00091 165 4XX 0.00003 0.00002 0.00001 0.00000 0.00002 166 4YY 0.00004 0.00003 -0.00003 -0.00006 0.00009 167 4ZZ 0.00005 0.00004 -0.00001 -0.00006 0.00011 168 4XY 0.00001 0.00002 0.00001 -0.00004 -0.00002 169 4XZ -0.00001 -0.00001 0.00003 -0.00003 0.00004 170 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00004 171 15 C 1S 0.00002 0.00001 0.00004 0.00138 -0.00133 172 2S 0.00007 0.00004 0.00018 -0.00023 0.00042 173 2PX 0.00005 0.00005 -0.00002 -0.00007 -0.00021 174 2PY 0.00002 0.00000 0.00002 -0.00003 0.00001 175 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00030 176 3S 0.00006 0.00000 -0.00116 0.00345 -0.00571 177 3PX -0.00029 -0.00030 -0.00023 0.00192 -0.00277 178 3PY -0.00011 -0.00015 -0.00071 0.00056 -0.00157 179 3PZ -0.00011 -0.00029 -0.00058 -0.00045 0.00001 180 4XX 0.00003 -0.00001 0.00000 -0.00022 0.00014 181 4YY 0.00004 0.00001 0.00003 -0.00015 0.00022 182 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00025 183 4XY -0.00001 -0.00002 -0.00003 0.00002 -0.00006 184 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00006 185 4YZ 0.00000 0.00000 -0.00002 0.00002 -0.00001 186 16 H 1S 0.00000 0.00000 0.00001 -0.00015 -0.00013 187 2S 0.00004 -0.00007 -0.00022 0.00009 0.00002 188 3PX -0.00003 0.00005 0.00001 -0.00002 -0.00008 189 3PY -0.00001 0.00001 0.00001 -0.00003 -0.00002 190 3PZ 0.00000 0.00001 0.00003 -0.00004 -0.00004 191 17 H 1S 0.00000 0.00000 0.00000 0.00011 0.00009 192 2S -0.00001 0.00009 -0.00002 0.00029 0.00060 193 3PX 0.00000 0.00000 -0.00002 0.00000 -0.00002 194 3PY 0.00000 0.00000 -0.00002 -0.00003 0.00002 195 3PZ 0.00000 -0.00001 0.00002 -0.00005 -0.00006 196 18 H 1S 0.00000 0.00001 0.00000 0.00012 -0.00009 197 2S 0.00004 0.00008 -0.00002 0.00031 -0.00059 198 3PX 0.00000 0.00000 -0.00002 0.00000 0.00002 199 3PY 0.00000 0.00000 0.00002 0.00003 0.00002 200 3PZ 0.00000 -0.00001 0.00002 -0.00005 0.00005 201 19 H 1S 0.00000 0.00000 0.00001 -0.00015 0.00013 202 2S -0.00006 -0.00005 -0.00022 0.00009 -0.00002 203 3PX 0.00004 0.00004 0.00001 -0.00002 0.00008 204 3PY -0.00001 0.00000 -0.00001 0.00004 -0.00002 205 3PZ 0.00000 0.00001 0.00003 -0.00004 0.00004 206 20 H 1S -0.00001 0.00001 0.00003 0.00002 -0.00006 207 2S -0.00018 -0.00004 0.00013 0.00047 -0.00074 208 3PX -0.00001 0.00000 0.00001 0.00005 -0.00004 209 3PY -0.00001 -0.00001 0.00000 0.00002 -0.00002 210 3PZ 0.00001 0.00001 -0.00001 0.00002 -0.00002 211 21 H 1S 0.00007 0.00002 -0.00003 -0.00006 0.00015 212 2S 0.00004 0.00003 0.00000 -0.00044 0.00057 213 3PX 0.00002 0.00000 -0.00002 -0.00005 0.00007 214 3PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 215 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 216 22 H 1S 0.00001 0.00000 0.00003 0.00001 0.00006 217 2S 0.00016 -0.00009 0.00013 0.00045 0.00075 218 3PX 0.00000 -0.00001 0.00001 0.00005 0.00005 219 3PY 0.00000 0.00001 0.00000 -0.00002 -0.00002 220 3PZ -0.00001 0.00001 -0.00001 0.00002 0.00002 221 23 H 1S -0.00006 0.00005 -0.00003 -0.00006 -0.00015 222 2S -0.00003 0.00004 0.00000 -0.00043 -0.00058 223 3PX -0.00002 0.00001 -0.00002 -0.00005 -0.00007 224 3PY 0.00000 0.00000 0.00001 0.00002 -0.00001 225 3PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.19249 -10.19246 -10.18913 -10.18895 -10.18237 1 1 C 1S -0.00184 -0.00143 0.00006 -0.00004 0.00001 2 2S -0.00116 -0.00035 -0.00010 0.00019 -0.00034 3 2PX -0.00029 -0.00004 0.00007 -0.00008 0.00006 4 2PY 0.00008 -0.00008 0.00001 -0.00005 -0.00014 5 2PZ 0.00011 -0.00004 0.00006 -0.00007 -0.00013 6 3S 0.01484 0.00278 -0.00029 -0.00021 0.00128 7 3PX -0.00283 -0.00063 -0.00106 0.00213 0.00021 8 3PY 0.00176 -0.00060 0.00023 -0.00053 0.00009 9 3PZ 0.00467 0.00088 -0.00070 0.00160 0.00113 10 4XX 0.00005 -0.00016 -0.00005 0.00007 -0.00004 11 4YY -0.00015 -0.00014 -0.00005 0.00009 -0.00016 12 4ZZ -0.00013 -0.00022 -0.00005 0.00008 -0.00009 13 4XY -0.00012 -0.00013 0.00005 0.00003 -0.00003 14 4XZ 0.00008 0.00005 -0.00005 0.00003 -0.00002 15 4YZ 0.00011 0.00005 0.00004 0.00001 -0.00006 16 2 O 1S 0.00003 -0.00001 -0.00007 0.00007 0.00009 17 2S 0.00020 -0.00005 -0.00032 0.00033 0.00044 18 2PX 0.00005 0.00003 0.00005 -0.00005 -0.00003 19 2PY 0.00000 0.00000 0.00000 -0.00002 0.00003 20 2PZ 0.00002 -0.00003 0.00001 -0.00002 -0.00001 21 3S -0.00183 0.00010 0.00169 -0.00207 -0.00249 22 3PX 0.00105 0.00011 -0.00061 0.00082 0.00051 23 3PY -0.00034 0.00009 0.00014 0.00001 -0.00068 24 3PZ -0.00008 0.00022 -0.00013 0.00023 -0.00019 25 4XX -0.00008 -0.00005 -0.00013 0.00012 0.00022 26 4YY 0.00003 -0.00008 -0.00022 0.00024 0.00015 27 4ZZ 0.00012 -0.00001 -0.00022 0.00022 0.00028 28 4XY 0.00009 0.00001 -0.00004 0.00002 0.00005 29 4XZ -0.00003 -0.00004 0.00002 -0.00001 0.00001 30 4YZ -0.00003 -0.00002 0.00000 0.00001 -0.00005 31 3 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 32 2S 0.00002 0.00021 -0.00008 0.00000 -0.00010 33 2PX -0.00001 -0.00008 0.00002 0.00000 0.00015 34 2PY -0.00010 0.00001 0.00000 0.00002 0.00000 35 2PZ 0.00001 0.00006 0.00002 0.00000 -0.00014 36 3S -0.00008 -0.00094 0.00010 0.00000 0.00104 37 3PX 0.00008 0.00092 0.00002 0.00000 -0.00166 38 3PY 0.00030 -0.00003 0.00000 0.00022 0.00000 39 3PZ -0.00003 -0.00034 -0.00012 0.00000 -0.00018 40 4XX 0.00000 0.00002 -0.00001 0.00000 -0.00018 41 4YY 0.00001 0.00006 0.00003 0.00000 0.00001 42 4ZZ 0.00001 0.00006 -0.00004 0.00000 -0.00005 43 4XY 0.00002 0.00000 0.00000 -0.00002 0.00000 44 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00010 45 4YZ -0.00002 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00155 -0.00174 0.00006 0.00004 0.00001 47 2S 0.00108 -0.00055 -0.00010 -0.00019 -0.00033 48 2PX 0.00028 -0.00009 0.00007 0.00008 0.00006 49 2PY 0.00009 0.00006 -0.00001 -0.00005 0.00014 50 2PZ -0.00012 -0.00002 0.00006 0.00007 -0.00013 51 3S -0.01410 0.00538 -0.00029 0.00021 0.00128 52 3PX 0.00267 -0.00112 -0.00106 -0.00213 0.00021 53 3PY 0.00184 0.00028 -0.00023 -0.00053 -0.00009 54 3PZ -0.00443 0.00169 -0.00070 -0.00160 0.00113 55 4XX -0.00007 -0.00015 -0.00005 -0.00007 -0.00004 56 4YY 0.00012 -0.00016 -0.00005 -0.00009 -0.00016 57 4ZZ 0.00009 -0.00024 -0.00005 -0.00008 -0.00009 58 4XY -0.00009 0.00015 -0.00005 0.00003 0.00003 59 4XZ -0.00007 0.00006 -0.00005 -0.00003 -0.00002 60 4YZ 0.00010 -0.00006 -0.00004 0.00001 0.00006 61 5 H 1S 0.00001 0.00015 0.00001 0.00000 -0.00034 62 2S 0.00003 0.00031 0.00009 0.00000 0.00046 63 3PX 0.00000 -0.00005 0.00000 0.00000 0.00008 64 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 65 3PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00004 66 6 H 1S 0.00000 -0.00005 -0.00001 0.00000 0.00014 67 2S -0.00004 -0.00040 -0.00002 0.00000 0.00067 68 3PX 0.00000 0.00002 -0.00001 0.00000 -0.00006 69 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00001 0.00001 0.00000 0.00006 71 7 O 1S -0.00003 -0.00001 -0.00007 -0.00007 0.00009 72 2S -0.00021 -0.00002 -0.00032 -0.00033 0.00044 73 2PX -0.00004 0.00004 0.00005 0.00005 -0.00003 74 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00003 75 2PZ -0.00003 -0.00002 0.00001 0.00002 -0.00001 76 3S 0.00181 -0.00023 0.00169 0.00207 -0.00249 77 3PX -0.00102 0.00029 -0.00061 -0.00082 0.00051 78 3PY -0.00035 -0.00003 -0.00014 0.00001 0.00068 79 3PZ 0.00011 0.00020 -0.00013 -0.00023 -0.00019 80 4XX 0.00007 -0.00006 -0.00013 -0.00012 0.00022 81 4YY -0.00004 -0.00007 -0.00022 -0.00024 0.00015 82 4ZZ -0.00012 0.00002 -0.00022 -0.00022 0.00028 83 4XY 0.00009 -0.00003 0.00004 0.00002 -0.00005 84 4XZ 0.00003 -0.00005 0.00002 0.00001 0.00001 85 4YZ -0.00003 0.00002 0.00000 0.00001 0.00005 86 8 H 1S 0.00027 -0.00009 -0.00007 -0.00022 0.00007 87 2S -0.00036 0.00006 -0.00040 -0.00056 0.00044 88 3PX -0.00005 -0.00002 0.00009 0.00012 -0.00002 89 3PY -0.00006 -0.00001 0.00005 0.00003 -0.00003 90 3PZ 0.00004 0.00004 -0.00001 0.00001 0.00004 91 9 H 1S -0.00028 -0.00004 -0.00007 0.00022 0.00007 92 2S 0.00037 -0.00001 -0.00040 0.00056 0.00044 93 3PX 0.00004 -0.00003 0.00009 -0.00012 -0.00002 94 3PY -0.00006 0.00002 -0.00005 0.00003 0.00003 95 3PZ -0.00003 0.00004 -0.00001 -0.00001 0.00004 96 10 C 1S 0.00902 0.00791 -0.00108 0.00092 0.70210 97 2S 0.00024 0.00018 -0.00038 0.00052 0.03493 98 2PX -0.00004 -0.00002 0.00005 0.00000 0.00007 99 2PY 0.00006 -0.00001 -0.00009 -0.00005 -0.00014 100 2PZ -0.00021 0.00004 0.00012 -0.00016 -0.00026 101 3S 0.01162 0.00221 0.00053 -0.00320 -0.00730 102 3PX -0.00050 0.00000 -0.00012 0.00022 -0.00012 103 3PY 0.00096 -0.00066 0.00039 -0.00167 0.00020 104 3PZ -0.00717 -0.00087 -0.00068 0.00149 0.00141 105 4XX -0.00013 -0.00020 -0.00011 0.00012 -0.00663 106 4YY -0.00005 -0.00009 -0.00010 0.00015 -0.00647 107 4ZZ -0.00005 -0.00020 -0.00011 0.00009 -0.00644 108 4XY -0.00003 -0.00003 -0.00004 0.00005 -0.00001 109 4XZ 0.00003 0.00000 0.00007 -0.00008 0.00004 110 4YZ -0.00019 -0.00017 0.00007 0.00003 -0.00021 111 11 C 1S -0.00746 0.00940 -0.00108 -0.00092 0.70165 112 2S -0.00020 0.00022 -0.00038 -0.00052 0.03491 113 2PX 0.00003 -0.00002 0.00005 0.00000 0.00007 114 2PY 0.00006 0.00000 0.00009 -0.00005 0.00014 115 2PZ 0.00021 0.00000 0.00012 0.00016 -0.00026 116 3S -0.01104 0.00425 0.00053 0.00320 -0.00728 117 3PX 0.00049 -0.00009 -0.00012 -0.00022 -0.00012 118 3PY 0.00106 0.00048 -0.00039 -0.00167 -0.00020 119 3PZ 0.00691 -0.00213 -0.00068 -0.00149 0.00141 120 4XX 0.00009 -0.00022 -0.00011 -0.00012 -0.00662 121 4YY 0.00004 -0.00010 -0.00010 -0.00015 -0.00647 122 4ZZ 0.00001 -0.00020 -0.00011 -0.00009 -0.00644 123 4XY -0.00003 0.00003 0.00004 0.00005 0.00001 124 4XZ -0.00003 0.00001 0.00007 0.00008 0.00004 125 4YZ -0.00016 0.00020 -0.00007 0.00003 0.00021 126 12 C 1S -0.63685 0.76196 -0.01959 -0.01890 -0.00882 127 2S -0.03486 0.03879 -0.00111 -0.00110 -0.00038 128 2PX 0.00010 -0.00001 0.00006 -0.00015 -0.00002 129 2PY 0.00073 -0.00020 0.00001 -0.00002 -0.00002 130 2PZ 0.00005 0.00001 0.00000 -0.00016 -0.00007 131 3S 0.03033 -0.01770 0.00274 0.00374 0.00104 132 3PX 0.00074 -0.00043 -0.00116 -0.00119 0.00021 133 3PY -0.01061 0.00235 -0.00001 -0.00032 -0.00002 134 3PZ 0.00010 0.00001 -0.00067 -0.00056 0.00115 135 4XX 0.00518 -0.00681 -0.00003 0.00000 0.00000 136 4YY 0.00470 -0.00628 0.00009 0.00002 0.00012 137 4ZZ 0.00510 -0.00673 0.00000 0.00002 -0.00013 138 4XY -0.00005 0.00003 -0.00003 -0.00004 -0.00001 139 4XZ 0.00000 0.00000 -0.00006 -0.00007 0.00000 140 4YZ -0.00005 0.00001 -0.00001 -0.00001 0.00002 141 13 C 1S -0.01689 0.02103 0.70185 0.70217 0.00069 142 2S -0.00022 0.00076 0.03522 0.03603 -0.00031 143 2PX -0.00037 0.00008 0.00012 0.00016 -0.00002 144 2PY 0.00006 0.00001 0.00001 0.00001 0.00009 145 2PZ -0.00020 0.00005 0.00000 -0.00001 -0.00015 146 3S -0.01052 0.00406 -0.01004 -0.01993 0.00096 147 3PX -0.00366 0.00151 -0.00102 -0.00216 0.00045 148 3PY 0.00143 0.00027 -0.00083 0.00346 -0.00015 149 3PZ -0.00163 0.00071 -0.00033 -0.00057 0.00096 150 4XX 0.00013 -0.00038 -0.00626 -0.00595 -0.00010 151 4YY 0.00024 -0.00032 -0.00657 -0.00589 -0.00016 152 4ZZ 0.00011 -0.00034 -0.00613 -0.00585 -0.00012 153 4XY 0.00013 -0.00016 -0.00013 -0.00004 0.00002 154 4XZ 0.00004 -0.00004 -0.00011 -0.00011 0.00009 155 4YZ 0.00007 -0.00009 -0.00005 -0.00002 0.00003 156 14 C 1S 0.02033 0.01766 0.70188 -0.70214 0.00069 157 2S 0.00035 0.00071 0.03523 -0.03603 -0.00031 158 2PX 0.00038 0.00002 0.00012 -0.00016 -0.00002 159 2PY 0.00005 -0.00002 -0.00001 0.00001 -0.00009 160 2PZ 0.00021 0.00001 0.00000 0.00001 -0.00015 161 3S 0.01108 0.00212 -0.01004 0.01993 0.00096 162 3PX 0.00387 0.00084 -0.00102 0.00216 0.00045 163 3PY 0.00135 -0.00052 0.00083 0.00346 0.00015 164 3PZ 0.00173 0.00040 -0.00033 0.00057 0.00096 165 4XX -0.00020 -0.00035 -0.00626 0.00595 -0.00010 166 4YY -0.00029 -0.00028 -0.00658 0.00589 -0.00016 167 4ZZ -0.00017 -0.00032 -0.00613 0.00585 -0.00012 168 4XY 0.00015 0.00013 0.00013 -0.00004 -0.00002 169 4XZ -0.00005 -0.00003 -0.00011 0.00011 0.00009 170 4YZ 0.00008 0.00007 0.00005 -0.00002 -0.00003 171 15 C 1S 0.76248 0.63623 -0.01956 0.01888 -0.00882 172 2S 0.04122 0.03195 -0.00110 0.00110 -0.00038 173 2PX -0.00010 0.00000 0.00006 0.00015 -0.00002 174 2PY 0.00075 0.00007 -0.00001 -0.00002 0.00002 175 2PZ -0.00005 0.00002 0.00000 0.00016 -0.00006 176 3S -0.03300 -0.01201 0.00274 -0.00374 0.00104 177 3PX -0.00080 -0.00029 -0.00116 0.00119 0.00021 178 3PY -0.01086 -0.00042 0.00001 -0.00032 0.00002 179 3PZ -0.00010 0.00003 -0.00067 0.00056 0.00115 180 4XX -0.00631 -0.00577 -0.00003 0.00000 0.00000 181 4YY -0.00574 -0.00535 0.00009 -0.00002 0.00012 182 4ZZ -0.00621 -0.00572 0.00000 -0.00002 -0.00013 183 4XY -0.00006 -0.00002 0.00003 -0.00004 0.00001 184 4XZ 0.00000 0.00000 -0.00006 0.00007 0.00000 185 4YZ -0.00005 0.00000 0.00001 -0.00001 -0.00002 186 16 H 1S 0.00024 -0.00011 -0.00015 -0.00014 -0.00005 187 2S 0.00079 0.00166 -0.00011 -0.00028 -0.00009 188 3PX -0.00003 0.00002 -0.00001 0.00003 -0.00001 189 3PY -0.00032 0.00025 -0.00002 -0.00001 0.00000 190 3PZ -0.00002 0.00002 -0.00001 0.00000 0.00003 191 17 H 1S -0.00005 -0.00016 0.00010 0.00008 -0.00047 192 2S -0.00133 0.00028 0.00032 0.00061 0.00095 193 3PX -0.00001 0.00000 0.00000 0.00001 0.00004 194 3PY 0.00005 -0.00005 -0.00003 0.00001 0.00011 195 3PZ -0.00016 0.00008 -0.00004 -0.00003 0.00018 196 18 H 1S 0.00002 -0.00016 0.00010 -0.00008 -0.00047 197 2S 0.00136 0.00004 0.00032 -0.00061 0.00095 198 3PX 0.00001 0.00000 0.00000 -0.00001 0.00004 199 3PY 0.00006 0.00004 0.00003 0.00001 -0.00011 200 3PZ 0.00017 0.00006 -0.00004 0.00003 0.00018 201 19 H 1S -0.00025 -0.00007 -0.00015 0.00014 -0.00005 202 2S -0.00048 0.00177 -0.00011 0.00028 -0.00009 203 3PX 0.00004 0.00002 -0.00001 -0.00003 -0.00001 204 3PY -0.00036 -0.00019 0.00002 -0.00001 0.00000 205 3PZ 0.00002 0.00001 -0.00001 0.00000 0.00003 206 20 H 1S -0.00036 -0.00007 -0.00020 -0.00012 -0.00012 207 2S -0.00002 -0.00007 0.00165 -0.00154 -0.00013 208 3PX -0.00008 0.00002 -0.00011 0.00013 -0.00001 209 3PY -0.00009 0.00000 -0.00004 0.00001 -0.00002 210 3PZ -0.00003 0.00001 0.00014 -0.00020 -0.00009 211 21 H 1S -0.00041 -0.00008 -0.00015 -0.00025 0.00004 212 2S -0.00015 -0.00009 0.00178 -0.00181 0.00054 213 3PX -0.00008 0.00002 0.00005 -0.00010 0.00000 214 3PY -0.00009 0.00000 -0.00003 0.00000 0.00002 215 3PZ -0.00004 0.00001 -0.00017 0.00022 0.00005 216 22 H 1S 0.00034 -0.00014 -0.00020 0.00012 -0.00012 217 2S 0.00001 -0.00007 0.00165 0.00154 -0.00013 218 3PX 0.00008 0.00001 -0.00011 -0.00013 -0.00001 219 3PY -0.00008 0.00001 0.00004 0.00001 0.00002 220 3PZ 0.00003 0.00000 0.00014 0.00020 -0.00009 221 23 H 1S 0.00039 -0.00015 -0.00015 0.00025 0.00004 222 2S 0.00014 -0.00011 0.00178 0.00181 0.00054 223 3PX 0.00008 0.00001 0.00005 0.00010 0.00000 224 3PY -0.00009 0.00002 0.00003 0.00000 -0.00002 225 3PZ 0.00004 0.00000 -0.00017 -0.00022 0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.18151 -1.07913 -0.98872 -0.86363 -0.75206 1 1 C 1S 0.00004 -0.05412 -0.04622 -0.05663 -0.09877 2 2S 0.00070 0.09977 0.09501 0.10961 0.19625 3 2PX 0.00000 0.06046 0.06592 -0.04994 0.00873 4 2PY -0.00005 0.00802 -0.03506 0.01744 0.03313 5 2PZ 0.00021 0.02682 0.02847 0.01926 -0.02185 6 3S -0.00428 0.03698 -0.01194 0.06694 0.15479 7 3PX -0.00066 -0.00597 -0.02241 -0.00488 -0.00931 8 3PY -0.00128 0.00425 -0.01056 0.00546 0.01422 9 3PZ -0.00284 0.00150 -0.01876 0.00346 -0.00242 10 4XX 0.00009 0.00780 0.01001 -0.00256 -0.00458 11 4YY 0.00014 -0.00196 -0.00900 0.00082 0.00234 12 4ZZ 0.00014 -0.00538 -0.00339 -0.00215 -0.00778 13 4XY 0.00002 -0.00156 -0.00526 0.00070 -0.00134 14 4XZ 0.00002 0.00690 0.00730 -0.00478 0.00089 15 4YZ -0.00006 -0.00069 -0.00244 -0.00040 -0.00047 16 2 O 1S -0.00002 -0.13101 -0.15106 0.02316 0.00889 17 2S -0.00015 0.28095 0.32819 -0.05082 -0.02090 18 2PX -0.00004 -0.02630 -0.03658 -0.03405 -0.10565 19 2PY 0.00004 0.08199 0.05497 -0.02046 -0.03565 20 2PZ 0.00004 0.00626 0.00273 -0.01292 -0.06479 21 3S 0.00151 0.29524 0.36264 -0.06220 -0.02315 22 3PX -0.00057 -0.01413 -0.03272 -0.01413 -0.04916 23 3PY 0.00012 0.05090 0.03342 -0.01170 -0.01803 24 3PZ -0.00007 0.00360 -0.00334 -0.00584 -0.03074 25 4XX 0.00006 0.00102 0.00311 0.00370 0.00579 26 4YY -0.00004 0.00534 -0.00231 -0.00209 -0.00560 27 4ZZ -0.00007 -0.00729 -0.00730 0.00107 -0.00064 28 4XY -0.00001 -0.00032 -0.00218 -0.00323 -0.00836 29 4XZ -0.00003 0.00575 0.00610 -0.00014 0.00222 30 4YZ -0.00002 0.00390 0.00188 -0.00179 -0.00593 31 3 C 1S 0.00000 -0.08575 0.00000 0.03448 0.08934 32 2S 0.00000 0.16792 0.00000 -0.07008 -0.18626 33 2PX 0.00000 -0.06783 0.00000 0.00882 -0.00623 34 2PY -0.00005 0.00000 -0.13058 -0.00001 -0.00025 35 2PZ 0.00000 -0.05558 -0.00001 0.01684 0.00518 36 3S 0.00000 0.02174 0.00000 -0.03293 -0.12544 37 3PX 0.00000 0.01183 0.00000 0.00089 -0.00146 38 3PY 0.00009 0.00000 -0.00706 0.00000 -0.00003 39 3PZ 0.00000 0.01211 0.00000 -0.00018 -0.00629 40 4XX 0.00000 -0.00356 0.00000 0.00369 0.00772 41 4YY 0.00000 0.00781 0.00000 -0.00248 -0.00200 42 4ZZ 0.00000 -0.00847 0.00000 0.00306 0.00684 43 4XY 0.00000 0.00000 0.01898 0.00000 0.00002 44 4XZ 0.00000 0.01009 0.00000 -0.00202 0.00067 45 4YZ -0.00002 0.00000 0.01655 0.00000 0.00002 46 4 C 1S -0.00004 -0.05412 0.04623 -0.05663 -0.09923 47 2S -0.00070 0.09977 -0.09501 0.10962 0.19715 48 2PX 0.00000 0.06046 -0.06592 -0.04995 0.00821 49 2PY -0.00005 -0.00802 -0.03506 -0.01743 -0.03268 50 2PZ -0.00021 0.02682 -0.02848 0.01927 -0.02166 51 3S 0.00429 0.03698 0.01194 0.06695 0.15554 52 3PX 0.00066 -0.00597 0.02241 -0.00488 -0.00940 53 3PY -0.00128 -0.00425 -0.01056 -0.00546 -0.01418 54 3PZ 0.00284 0.00150 0.01876 0.00346 -0.00237 55 4XX -0.00009 0.00780 -0.01001 -0.00256 -0.00458 56 4YY -0.00014 -0.00196 0.00900 0.00082 0.00228 57 4ZZ -0.00014 -0.00538 0.00339 -0.00215 -0.00778 58 4XY 0.00002 0.00156 -0.00526 -0.00070 0.00130 59 4XZ -0.00002 0.00690 -0.00730 -0.00479 0.00084 60 4YZ -0.00006 0.00069 -0.00244 0.00040 0.00049 61 5 H 1S 0.00000 0.02812 0.00000 -0.01355 -0.05649 62 2S 0.00000 0.00109 0.00000 -0.00251 -0.01359 63 3PX 0.00000 -0.00063 0.00000 -0.00051 -0.00076 64 3PY 0.00001 0.00000 -0.00120 0.00000 0.00000 65 3PZ 0.00000 -0.00567 0.00000 0.00224 0.00561 66 6 H 1S 0.00000 0.02732 0.00000 -0.01819 -0.06077 67 2S 0.00000 0.00476 0.00000 -0.00548 -0.01939 68 3PX 0.00000 -0.00557 0.00000 0.00240 0.00570 69 3PY -0.00003 0.00000 -0.00141 0.00000 0.00000 70 3PZ 0.00000 0.00006 0.00000 -0.00052 -0.00176 71 7 O 1S 0.00002 -0.13101 0.15106 0.02317 0.00913 72 2S 0.00015 0.28095 -0.32818 -0.05084 -0.02143 73 2PX 0.00004 -0.02630 0.03658 -0.03405 -0.10602 74 2PY 0.00004 -0.08200 0.05496 0.02046 0.03584 75 2PZ -0.00004 0.00625 -0.00272 -0.01292 -0.06491 76 3S -0.00151 0.29524 -0.36263 -0.06222 -0.02382 77 3PX 0.00058 -0.01413 0.03273 -0.01413 -0.04931 78 3PY 0.00012 -0.05090 0.03342 0.01171 0.01812 79 3PZ 0.00007 0.00360 0.00334 -0.00584 -0.03079 80 4XX -0.00006 0.00102 -0.00311 0.00370 0.00583 81 4YY 0.00004 0.00534 0.00231 -0.00209 -0.00561 82 4ZZ 0.00007 -0.00729 0.00731 0.00107 -0.00064 83 4XY -0.00001 0.00032 -0.00218 0.00323 0.00837 84 4XZ 0.00003 0.00575 -0.00610 -0.00014 0.00222 85 4YZ -0.00002 -0.00390 0.00188 0.00179 0.00594 86 8 H 1S 0.00011 0.01634 -0.01839 0.02702 0.06788 87 2S 0.00094 0.00279 -0.00040 0.00549 0.02014 88 3PX -0.00004 0.00112 -0.00177 -0.00059 0.00042 89 3PY 0.00000 -0.00099 0.00087 -0.00129 -0.00274 90 3PZ 0.00003 0.00282 -0.00294 0.00282 0.00581 91 9 H 1S -0.00011 0.01634 0.01839 0.02702 0.06756 92 2S -0.00094 0.00278 0.00040 0.00549 0.02005 93 3PX 0.00004 0.00112 0.00177 -0.00059 0.00042 94 3PY 0.00000 0.00099 0.00087 0.00129 0.00274 95 3PZ -0.00003 0.00282 0.00294 0.00282 0.00578 96 10 C 1S -0.70202 -0.00472 -0.00257 -0.07892 0.09684 97 2S -0.03581 0.00674 0.00366 0.15000 -0.18584 98 2PX 0.00002 0.00191 0.00152 -0.00454 0.00673 99 2PY -0.00021 0.00078 -0.00249 0.03627 -0.06468 100 2PZ 0.00034 -0.00444 -0.00320 -0.04793 -0.00145 101 3S 0.01806 0.00757 -0.00247 0.08622 -0.13575 102 3PX -0.00022 0.00166 0.00152 -0.00019 0.00076 103 3PY 0.00536 0.00065 0.00064 -0.00077 -0.00727 104 3PZ -0.00328 -0.00259 0.00584 -0.00036 0.00052 105 4XX 0.00646 -0.00040 0.00017 -0.00812 0.00964 106 4YY 0.00596 -0.00022 -0.00060 0.00164 -0.00322 107 4ZZ 0.00610 0.00002 0.00012 0.00106 0.00568 108 4XY 0.00002 0.00000 -0.00006 0.00005 0.00003 109 4XZ -0.00004 -0.00053 -0.00049 0.00082 -0.00133 110 4YZ 0.00015 0.00028 0.00040 0.00063 0.00063 111 11 C 1S 0.70247 -0.00472 0.00257 -0.07892 0.09642 112 2S 0.03583 0.00674 -0.00366 0.15000 -0.18501 113 2PX -0.00002 0.00191 -0.00152 -0.00454 0.00669 114 2PY -0.00021 -0.00078 -0.00249 -0.03626 0.06520 115 2PZ -0.00034 -0.00445 0.00320 -0.04794 -0.00188 116 3S -0.01806 0.00757 0.00247 0.08623 -0.13528 117 3PX 0.00022 0.00166 -0.00152 -0.00019 0.00076 118 3PY 0.00536 -0.00065 0.00064 0.00076 0.00743 119 3PZ 0.00328 -0.00259 -0.00584 -0.00036 0.00051 120 4XX -0.00647 -0.00040 -0.00017 -0.00812 0.00960 121 4YY -0.00596 -0.00022 0.00060 0.00164 -0.00327 122 4ZZ -0.00611 0.00002 -0.00012 0.00106 0.00573 123 4XY 0.00002 0.00000 -0.00006 -0.00005 -0.00004 124 4XZ 0.00004 -0.00053 0.00049 0.00082 -0.00132 125 4YZ 0.00015 -0.00028 0.00040 -0.00063 -0.00068 126 12 C 1S -0.00833 -0.00966 0.01086 -0.09087 0.00288 127 2S 0.00003 0.01745 -0.01577 0.16494 -0.00348 128 2PX 0.00000 0.01115 -0.01331 -0.00299 0.03610 129 2PY -0.00003 -0.00519 0.00139 -0.04644 0.00878 130 2PZ 0.00019 -0.00376 0.00480 0.00231 -0.07181 131 3S 0.00044 0.00675 -0.03174 0.14075 -0.01031 132 3PX -0.00032 -0.00100 -0.00899 -0.00445 0.00441 133 3PY 0.00021 -0.00077 0.01253 -0.02788 0.01037 134 3PZ 0.00054 -0.00252 -0.00252 -0.00427 -0.01591 135 4XX 0.00004 0.00221 -0.00281 -0.00243 0.00428 136 4YY 0.00000 -0.00041 0.00095 -0.00256 -0.00079 137 4ZZ -0.00011 0.00016 0.00039 -0.00071 -0.00273 138 4XY 0.00002 -0.00100 0.00117 0.00030 -0.00253 139 4XZ -0.00002 -0.00143 0.00151 0.00037 -0.00445 140 4YZ 0.00010 0.00051 -0.00036 -0.00102 0.00680 141 13 C 1S 0.00049 -0.00192 0.00110 -0.07027 0.00511 142 2S -0.00048 0.00540 -0.00445 0.13227 -0.00901 143 2PX -0.00003 0.00306 -0.00231 0.03552 0.00805 144 2PY -0.00005 -0.00068 -0.00122 -0.01974 0.00350 145 2PZ -0.00014 0.00043 0.00014 0.01772 -0.01744 146 3S 0.00270 -0.00241 0.01097 0.08172 -0.00935 147 3PX 0.00049 -0.00456 0.00918 0.00172 0.00169 148 3PY -0.00122 0.00017 -0.00762 -0.00425 -0.00041 149 3PZ 0.00175 0.00095 -0.00392 0.00034 -0.00362 150 4XX -0.00012 0.00036 -0.00019 -0.00033 0.00156 151 4YY -0.00012 0.00038 0.00002 0.00046 -0.00007 152 4ZZ -0.00009 0.00032 -0.00017 -0.00418 -0.00055 153 4XY -0.00003 -0.00012 -0.00036 0.00063 -0.00014 154 4XZ 0.00006 0.00014 -0.00002 0.00309 -0.00116 155 4YZ -0.00006 0.00012 -0.00012 0.00034 0.00023 156 14 C 1S -0.00049 -0.00192 -0.00110 -0.07027 0.00567 157 2S 0.00048 0.00540 0.00445 0.13227 -0.01008 158 2PX 0.00003 0.00306 0.00231 0.03552 0.00767 159 2PY -0.00005 0.00068 -0.00122 0.01974 -0.00299 160 2PZ 0.00014 0.00043 -0.00014 0.01772 -0.01762 161 3S -0.00270 -0.00241 -0.01097 0.08172 -0.01014 162 3PX -0.00049 -0.00456 -0.00918 0.00172 0.00165 163 3PY -0.00122 -0.00017 -0.00762 0.00425 0.00050 164 3PZ -0.00175 0.00095 0.00392 0.00034 -0.00361 165 4XX 0.00012 0.00036 0.00019 -0.00033 0.00153 166 4YY 0.00012 0.00038 -0.00002 0.00046 0.00001 167 4ZZ 0.00009 0.00032 0.00017 -0.00418 -0.00054 168 4XY -0.00003 0.00012 -0.00036 -0.00063 0.00018 169 4XZ -0.00006 0.00014 0.00002 0.00309 -0.00120 170 4YZ -0.00006 -0.00012 -0.00012 -0.00034 -0.00021 171 15 C 1S 0.00832 -0.00966 -0.01085 -0.09086 0.00402 172 2S -0.00003 0.01744 0.01576 0.16492 -0.00565 173 2PX 0.00000 0.01115 0.01330 -0.00299 0.03613 174 2PY -0.00003 0.00519 0.00139 0.04643 -0.00880 175 2PZ -0.00019 -0.00376 -0.00480 0.00232 -0.07175 176 3S -0.00044 0.00675 0.03174 0.14074 -0.01227 177 3PX 0.00032 -0.00099 0.00899 -0.00445 0.00447 178 3PY 0.00021 0.00077 0.01253 0.02788 -0.01050 179 3PZ -0.00054 -0.00252 0.00252 -0.00427 -0.01586 180 4XX -0.00004 0.00221 0.00281 -0.00243 0.00430 181 4YY 0.00000 -0.00041 -0.00095 -0.00256 -0.00073 182 4ZZ 0.00011 0.00016 -0.00039 -0.00071 -0.00271 183 4XY 0.00002 0.00100 0.00117 -0.00030 0.00254 184 4XZ 0.00002 -0.00143 -0.00151 0.00037 -0.00446 185 4YZ 0.00010 -0.00051 -0.00037 0.00102 -0.00680 186 16 H 1S 0.00001 0.00308 -0.00477 0.03738 0.00062 187 2S -0.00026 0.00219 -0.00517 0.01164 -0.00243 188 3PX 0.00001 0.00032 -0.00017 0.00000 0.00063 189 3PY -0.00001 -0.00061 0.00073 -0.00456 0.00002 190 3PZ 0.00001 0.00005 0.00016 -0.00003 -0.00070 191 17 H 1S -0.00052 0.00101 -0.00065 0.02779 -0.05214 192 2S 0.00001 0.00076 0.00127 0.00106 -0.01496 193 3PX 0.00003 -0.00006 0.00004 -0.00024 0.00046 194 3PY 0.00011 -0.00016 0.00001 -0.00196 0.00376 195 3PZ 0.00030 -0.00024 0.00026 -0.00293 0.00426 196 18 H 1S 0.00052 0.00101 0.00065 0.02779 -0.05240 197 2S -0.00001 0.00076 -0.00127 0.00106 -0.01502 198 3PX -0.00003 -0.00006 -0.00004 -0.00024 0.00046 199 3PY 0.00011 0.00016 0.00001 0.00196 -0.00377 200 3PZ -0.00030 -0.00024 -0.00026 -0.00293 0.00429 201 19 H 1S -0.00001 0.00307 0.00477 0.03737 -0.00012 202 2S 0.00026 0.00219 0.00517 0.01164 -0.00267 203 3PX -0.00001 0.00032 0.00017 0.00000 0.00063 204 3PY -0.00001 0.00061 0.00073 0.00456 -0.00009 205 3PZ -0.00001 0.00005 -0.00016 -0.00003 -0.00070 206 20 H 1S 0.00026 0.00042 0.00001 0.03210 -0.00876 207 2S 0.00017 -0.00215 -0.00413 0.00460 -0.00320 208 3PX 0.00003 0.00001 0.00004 0.00324 -0.00077 209 3PY 0.00003 -0.00007 0.00006 0.00145 -0.00043 210 3PZ 0.00010 0.00007 0.00009 -0.00150 0.00001 211 21 H 1S -0.00004 0.00137 0.00191 0.03233 0.00365 212 2S -0.00079 0.00004 0.00001 0.00535 0.00277 213 3PX 0.00001 0.00018 0.00027 0.00070 0.00046 214 3PY 0.00002 0.00008 0.00018 0.00148 0.00007 215 3PZ -0.00004 -0.00001 -0.00002 0.00354 -0.00003 216 22 H 1S -0.00026 0.00042 -0.00001 0.03210 -0.00840 217 2S -0.00017 -0.00215 0.00413 0.00460 -0.00310 218 3PX -0.00003 0.00001 -0.00004 0.00324 -0.00074 219 3PY 0.00003 0.00007 0.00006 -0.00145 0.00042 220 3PZ -0.00010 0.00007 -0.00009 -0.00150 -0.00001 221 23 H 1S 0.00004 0.00137 -0.00191 0.03233 0.00402 222 2S 0.00079 0.00004 -0.00001 0.00535 0.00287 223 3PX -0.00001 0.00018 -0.00027 0.00070 0.00047 224 3PY 0.00002 -0.00008 0.00018 -0.00148 -0.00007 225 3PZ 0.00004 -0.00001 0.00002 0.00354 0.00001 16 17 18 19 20 O O O O O Eigenvalues -- -0.75105 -0.74242 -0.63937 -0.61370 -0.59426 1 1 C 1S 0.04909 0.03935 -0.03129 -0.08946 0.05151 2 2S -0.09623 -0.07765 0.06042 0.18677 -0.10605 3 2PX 0.05581 -0.01658 -0.13338 0.01571 -0.00484 4 2PY 0.04733 -0.01460 0.05474 -0.09397 -0.13601 5 2PZ -0.02105 -0.01275 -0.00483 -0.01479 0.09412 6 3S -0.08046 -0.06356 0.06941 0.18006 -0.10666 7 3PX 0.01058 -0.00252 -0.03627 -0.00601 0.00612 8 3PY 0.00505 -0.00601 0.01289 -0.01726 -0.04461 9 3PZ -0.00549 -0.00651 0.00384 -0.00471 0.02481 10 4XX -0.00023 0.00363 -0.01034 -0.00142 0.01080 11 4YY 0.00572 -0.00080 0.00269 -0.01069 -0.00430 12 4ZZ -0.00024 0.00140 0.00087 -0.00151 0.00363 13 4XY -0.00424 0.00077 0.00598 -0.00302 -0.00164 14 4XZ 0.00559 0.00017 -0.00813 0.00065 -0.00143 15 4YZ 0.00212 0.00003 0.00161 0.00051 -0.00426 16 2 O 1S -0.02477 -0.00596 0.05286 0.02650 -0.03991 17 2S 0.05584 0.01268 -0.12101 -0.06217 0.09250 18 2PX 0.04037 0.05849 0.09877 -0.16378 -0.02201 19 2PY 0.01941 0.01894 0.06026 -0.05057 -0.07270 20 2PZ 0.01383 0.02615 0.07690 -0.09291 0.01345 21 3S 0.07100 0.02039 -0.16687 -0.08125 0.12824 22 3PX 0.01641 0.02549 0.04576 -0.07779 -0.00694 23 3PY 0.00865 0.01064 0.02976 -0.02073 -0.03900 24 3PZ 0.00625 0.01143 0.03510 -0.04418 0.01038 25 4XX -0.00357 -0.00338 -0.00034 0.00766 0.00118 26 4YY 0.00066 0.00251 0.00731 -0.00311 -0.00630 27 4ZZ -0.00066 -0.00035 0.00205 -0.00037 -0.00043 28 4XY 0.00158 0.00449 0.00527 -0.00590 0.00262 29 4XZ 0.00001 -0.00016 -0.00025 0.00234 -0.00213 30 4YZ 0.00103 0.00252 0.00567 -0.00409 0.00124 31 3 C 1S -0.00042 -0.04599 -0.12252 -0.00002 0.04498 32 2S 0.00087 0.09613 0.26201 0.00004 -0.09622 33 2PX 0.00003 0.00835 0.06812 0.00001 -0.02433 34 2PY -0.05339 -0.00001 -0.00001 0.17102 0.00003 35 2PZ -0.00002 -0.00847 0.05576 0.00001 -0.01054 36 3S 0.00058 0.06490 0.22486 0.00003 -0.08919 37 3PX 0.00001 0.00261 0.02090 0.00000 -0.00731 38 3PY -0.00655 0.00000 0.00000 0.03892 0.00001 39 3PZ 0.00003 0.00206 0.02370 0.00000 -0.00497 40 4XX -0.00004 -0.00491 -0.00566 0.00000 -0.00058 41 4YY 0.00001 0.00113 -0.00919 0.00000 0.00832 42 4ZZ -0.00003 -0.00361 -0.00544 0.00000 -0.00070 43 4XY 0.00463 0.00000 0.00000 -0.01073 0.00000 44 4XZ 0.00000 0.00012 -0.00517 0.00000 -0.00043 45 4YZ 0.00541 0.00000 0.00000 -0.01230 0.00000 46 4 C 1S -0.04817 0.03933 -0.03130 0.08943 0.05153 47 2S 0.09441 -0.07762 0.06045 -0.18672 -0.10609 48 2PX -0.05590 -0.01660 -0.13338 -0.01573 -0.00485 49 2PY 0.04765 0.01462 -0.05473 -0.09403 0.13599 50 2PZ 0.02127 -0.01274 -0.00484 0.01474 0.09412 51 3S 0.07902 -0.06353 0.06944 -0.18001 -0.10671 52 3PX -0.01050 -0.00253 -0.03627 0.00600 0.00612 53 3PY 0.00519 0.00601 -0.01288 -0.01728 0.04461 54 3PZ 0.00552 -0.00651 0.00383 0.00470 0.02481 55 4XX 0.00027 0.00363 -0.01034 0.00141 0.01080 56 4YY -0.00574 -0.00080 0.00269 0.01069 -0.00430 57 4ZZ 0.00031 0.00140 0.00087 0.00151 0.00363 58 4XY -0.00425 -0.00077 -0.00598 -0.00303 0.00164 59 4XZ -0.00560 0.00016 -0.00813 -0.00065 -0.00143 60 4YZ 0.00211 -0.00003 -0.00161 0.00050 0.00425 61 5 H 1S 0.00026 0.02511 0.11201 0.00002 -0.04207 62 2S 0.00006 0.00488 0.03758 0.00001 -0.01631 63 3PX 0.00000 0.00095 0.00234 0.00000 -0.00070 64 3PY -0.00052 0.00000 0.00000 0.00200 0.00000 65 3PZ -0.00003 -0.00296 -0.00835 0.00000 0.00275 66 6 H 1S 0.00028 0.03365 0.11611 0.00002 -0.04699 67 2S 0.00009 0.01122 0.04446 0.00001 -0.01917 68 3PX -0.00003 -0.00325 -0.00791 0.00000 0.00280 69 3PY -0.00057 0.00000 0.00000 0.00201 0.00000 70 3PZ 0.00001 0.00092 0.00353 0.00000 -0.00123 71 7 O 1S 0.02469 -0.00595 0.05286 -0.02648 -0.03991 72 2S -0.05566 0.01267 -0.12102 0.06212 0.09251 73 2PX -0.03939 0.05848 0.09875 0.16380 -0.02196 74 2PY 0.01908 -0.01894 -0.06026 -0.05062 0.07268 75 2PZ -0.01322 0.02614 0.07688 0.09292 0.01349 76 3S -0.07080 0.02037 -0.16688 0.08118 0.12826 77 3PX -0.01596 0.02548 0.04575 0.07780 -0.00692 78 3PY 0.00849 -0.01064 -0.02977 -0.02075 0.03899 79 3PZ -0.00597 0.01143 0.03510 0.04418 0.01040 80 4XX 0.00351 -0.00338 -0.00034 -0.00766 0.00118 81 4YY -0.00061 0.00251 0.00731 0.00312 -0.00630 82 4ZZ 0.00067 -0.00035 0.00205 0.00037 -0.00043 83 4XY 0.00151 -0.00449 -0.00526 -0.00590 -0.00262 84 4XZ -0.00003 -0.00016 -0.00025 -0.00234 -0.00213 85 4YZ 0.00097 -0.00252 -0.00567 -0.00409 -0.00124 86 8 H 1S 0.03322 -0.01839 0.02292 -0.09036 -0.05998 87 2S 0.00995 -0.00514 0.00819 -0.03905 -0.03062 88 3PX -0.00069 -0.00060 -0.00143 -0.00067 -0.00030 89 3PY -0.00052 0.00085 -0.00149 0.00137 0.00404 90 3PZ 0.00303 -0.00183 0.00150 -0.00648 -0.00268 91 9 H 1S -0.03385 -0.01841 0.02291 0.09039 -0.05996 92 2S -0.01014 -0.00515 0.00819 0.03907 -0.03061 93 3PX 0.00068 -0.00060 -0.00143 0.00067 -0.00030 94 3PY -0.00054 -0.00085 0.00149 0.00137 -0.00404 95 3PZ -0.00308 -0.00183 0.00150 0.00648 -0.00268 96 10 C 1S 0.04492 0.08038 0.03967 0.01453 0.03812 97 2S -0.08764 -0.15480 -0.07742 -0.02882 -0.07724 98 2PX 0.00394 -0.01392 0.00953 0.01353 -0.00820 99 2PY 0.05631 -0.05537 -0.04733 0.01916 -0.10587 100 2PZ 0.04612 -0.00332 -0.05243 0.00206 -0.08705 101 3S -0.04971 -0.11804 -0.07240 -0.02315 -0.06646 102 3PX 0.00055 -0.00315 0.00437 0.00304 -0.00159 103 3PY 0.01677 -0.00547 -0.00719 0.00438 -0.02333 104 3PZ 0.00110 0.00246 -0.00917 -0.00372 -0.02339 105 4XX 0.00416 0.00865 0.00345 0.00094 0.00274 106 4YY 0.00507 -0.00294 -0.00207 0.00175 -0.00255 107 4ZZ -0.00594 0.00431 0.00584 -0.00002 0.00728 108 4XY -0.00041 -0.00032 0.00056 -0.00123 0.00002 109 4XZ -0.00088 0.00149 -0.00116 -0.00211 0.00051 110 4YZ -0.00530 0.00054 0.00116 -0.00012 0.00433 111 11 C 1S -0.04584 0.08037 0.03968 -0.01454 0.03814 112 2S 0.08941 -0.15477 -0.07744 0.02884 -0.07728 113 2PX -0.00399 -0.01391 0.00954 -0.01352 -0.00820 114 2PY 0.05569 0.05539 0.04732 0.01913 0.10585 115 2PZ -0.04610 -0.00334 -0.05242 -0.00205 -0.08704 116 3S 0.05101 -0.11802 -0.07241 0.02316 -0.06649 117 3PX -0.00056 -0.00315 0.00438 -0.00304 -0.00159 118 3PY 0.01670 0.00547 0.00718 0.00438 0.02332 119 3PZ -0.00111 0.00247 -0.00917 0.00372 -0.02339 120 4XX -0.00425 0.00865 0.00346 -0.00094 0.00274 121 4YY -0.00504 -0.00294 -0.00207 -0.00175 -0.00255 122 4ZZ 0.00588 0.00432 0.00584 0.00002 0.00728 123 4XY -0.00041 0.00032 -0.00056 -0.00124 -0.00002 124 4XZ 0.00089 0.00149 -0.00116 0.00211 0.00051 125 4YZ -0.00530 -0.00055 -0.00116 -0.00012 -0.00433 126 12 C 1S -0.12164 -0.00039 -0.04870 -0.00589 -0.08520 127 2S 0.23145 0.00061 0.09700 0.01023 0.17381 128 2PX -0.00407 -0.06983 0.03951 -0.11010 -0.00153 129 2PY -0.00186 0.00650 -0.00525 0.00083 0.07888 130 2PZ -0.00594 -0.05216 -0.03658 0.03296 0.02375 131 3S 0.20901 -0.00063 0.09472 0.01632 0.17578 132 3PX -0.00666 -0.00993 0.00243 -0.02849 0.00340 133 3PY -0.01458 0.00387 -0.00793 -0.00379 0.02057 134 3PZ -0.00496 -0.00698 -0.00830 0.01440 0.00523 135 4XX -0.00249 0.00465 -0.00481 -0.00020 -0.00449 136 4YY -0.00689 -0.00094 -0.00015 -0.00031 -0.00167 137 4ZZ -0.00177 -0.00392 -0.00320 -0.00076 -0.00704 138 4XY 0.00034 0.00540 -0.00347 0.00368 0.00153 139 4XZ 0.00032 0.00481 -0.00275 0.00820 0.00067 140 4YZ -0.00002 0.00505 0.00341 -0.00126 -0.00073 141 13 C 1S -0.05980 -0.11968 0.04293 -0.07294 0.02496 142 2S 0.11556 0.22832 -0.08470 0.14539 -0.05070 143 2PX 0.04018 -0.01110 0.06163 -0.01573 0.04968 144 2PY 0.05440 -0.04488 0.03066 0.07074 0.05788 145 2PZ 0.01927 -0.01046 0.00750 0.00941 0.04557 146 3S 0.08505 0.20030 -0.08689 0.14831 -0.04800 147 3PX 0.00449 0.00506 0.01590 -0.00105 0.01172 148 3PY 0.00988 -0.00969 0.00742 0.02196 0.02061 149 3PZ -0.00024 -0.00196 -0.00224 0.00163 0.01385 150 4XX 0.00326 -0.00711 0.00642 -0.00173 0.00483 151 4YY -0.00772 0.00224 -0.00183 -0.00900 -0.00125 152 4ZZ -0.00138 -0.00761 0.00099 -0.00004 0.00114 153 4XY 0.00365 0.00004 0.00076 -0.00096 0.00329 154 4XZ 0.00360 -0.00041 0.00196 0.00031 0.00401 155 4YZ 0.00178 0.00013 0.00039 0.00075 0.00158 156 14 C 1S 0.05980 -0.11966 0.04291 0.07294 0.02501 157 2S -0.11557 0.22828 -0.08467 -0.14539 -0.05079 158 2PX -0.04025 -0.01110 0.06163 0.01574 0.04969 159 2PY 0.05441 0.04490 -0.03068 0.07075 -0.05784 160 2PZ -0.01910 -0.01047 0.00751 -0.00942 0.04557 161 3S -0.08504 0.20027 -0.08687 -0.14831 -0.04810 162 3PX -0.00451 0.00506 0.01590 0.00105 0.01172 163 3PY 0.00988 0.00969 -0.00743 0.02196 -0.02060 164 3PZ 0.00027 -0.00196 -0.00224 -0.00163 0.01385 165 4XX -0.00327 -0.00711 0.00642 0.00173 0.00484 166 4YY 0.00772 0.00224 -0.00183 0.00900 -0.00125 167 4ZZ 0.00139 -0.00761 0.00099 0.00004 0.00114 168 4XY 0.00365 -0.00003 -0.00076 -0.00096 -0.00329 169 4XZ -0.00359 -0.00041 0.00196 -0.00031 0.00401 170 4YZ 0.00178 -0.00013 -0.00039 0.00075 -0.00158 171 15 C 1S 0.12161 -0.00035 -0.04871 0.00591 -0.08521 172 2S -0.23141 0.00054 0.09702 -0.01028 0.17383 173 2PX 0.00377 -0.06982 0.03949 0.11009 -0.00148 174 2PY -0.00178 -0.00649 0.00524 0.00086 -0.07888 175 2PZ 0.00662 -0.05216 -0.03656 -0.03296 0.02377 176 3S -0.20891 -0.00070 0.09475 -0.01636 0.17580 177 3PX 0.00662 -0.00993 0.00242 0.02848 0.00341 178 3PY -0.01449 -0.00388 0.00793 -0.00378 -0.02057 179 3PZ 0.00511 -0.00698 -0.00830 -0.01440 0.00523 180 4XX 0.00245 0.00465 -0.00481 0.00021 -0.00449 181 4YY 0.00690 -0.00094 -0.00015 0.00031 -0.00167 182 4ZZ 0.00179 -0.00392 -0.00320 0.00076 -0.00703 183 4XY 0.00032 -0.00541 0.00347 0.00368 -0.00153 184 4XZ -0.00028 0.00481 -0.00275 -0.00820 0.00067 185 4YZ 0.00004 -0.00505 -0.00341 -0.00126 0.00073 186 16 H 1S 0.07868 0.00140 0.03433 0.00450 0.10592 187 2S 0.02615 -0.00035 0.01415 0.00331 0.05468 188 3PX -0.00009 -0.00098 0.00027 -0.00216 -0.00001 189 3PY -0.00779 -0.00010 -0.00285 -0.00038 -0.00731 190 3PZ -0.00026 -0.00061 -0.00048 0.00048 0.00005 191 17 H 1S 0.02817 -0.04473 -0.03739 0.01539 -0.03782 192 2S 0.00639 -0.01358 -0.01591 0.00656 -0.01736 193 3PX -0.00023 0.00007 0.00042 -0.00036 0.00005 194 3PY -0.00096 0.00324 0.00272 -0.00040 0.00360 195 3PZ -0.00291 0.00353 0.00201 -0.00117 0.00128 196 18 H 1S -0.02766 -0.04474 -0.03738 -0.01538 -0.03779 197 2S -0.00624 -0.01358 -0.01591 -0.00656 -0.01735 198 3PX 0.00022 0.00007 0.00041 0.00036 0.00005 199 3PY -0.00092 -0.00324 -0.00272 -0.00040 -0.00360 200 3PZ 0.00287 0.00353 0.00201 0.00117 0.00128 201 19 H 1S -0.07869 0.00137 0.03434 -0.00453 0.10592 202 2S -0.02613 -0.00036 0.01415 -0.00333 0.05468 203 3PX 0.00008 -0.00098 0.00027 0.00216 -0.00001 204 3PY -0.00779 0.00010 0.00285 -0.00038 0.00731 205 3PZ 0.00027 -0.00061 -0.00048 -0.00048 0.00005 206 20 H 1S -0.03818 0.07351 -0.04698 -0.07559 -0.01892 207 2S -0.01081 0.02239 -0.01951 -0.03449 -0.01058 208 3PX -0.00346 0.00547 -0.00233 -0.00473 -0.00031 209 3PY -0.00064 0.00311 -0.00192 -0.00100 -0.00151 210 3PZ 0.00152 -0.00397 0.00198 0.00281 0.00147 211 21 H 1S -0.03904 0.07600 -0.03173 -0.06291 -0.03298 212 2S -0.01067 0.02101 -0.01327 -0.02553 -0.01970 213 3PX -0.00083 0.00010 0.00100 0.00029 0.00034 214 3PY -0.00062 0.00316 -0.00149 -0.00093 -0.00199 215 3PZ -0.00373 0.00686 -0.00241 -0.00510 -0.00161 216 22 H 1S 0.03823 0.07352 -0.04699 0.07559 -0.01887 217 2S 0.01083 0.02239 -0.01952 0.03449 -0.01055 218 3PX 0.00347 0.00547 -0.00233 0.00473 -0.00031 219 3PY -0.00064 -0.00311 0.00192 -0.00100 0.00151 220 3PZ -0.00152 -0.00397 0.00198 -0.00281 0.00147 221 23 H 1S 0.03898 0.07601 -0.03174 0.06292 -0.03293 222 2S 0.01064 0.02102 -0.01328 0.02554 -0.01968 223 3PX 0.00083 0.00010 0.00100 -0.00029 0.00034 224 3PY -0.00062 -0.00316 0.00149 -0.00093 0.00199 225 3PZ 0.00373 0.00686 -0.00241 0.00510 -0.00160 21 22 23 24 25 O O O O O Eigenvalues -- -0.59261 -0.52813 -0.49878 -0.49678 -0.48262 1 1 C 1S 0.03205 -0.00852 -0.00532 -0.01108 0.00719 2 2S -0.06891 0.02014 0.01402 0.02126 -0.01417 3 2PX -0.00852 -0.01167 0.14284 0.01233 -0.07848 4 2PY 0.03340 -0.12158 -0.00217 -0.02648 -0.13684 5 2PZ 0.04511 -0.15763 -0.02538 0.10759 0.01646 6 3S -0.05619 0.01860 0.00017 0.04535 -0.02335 7 3PX 0.01097 -0.00651 0.04227 -0.01291 -0.02954 8 3PY 0.00984 -0.04341 -0.00435 -0.01052 -0.05504 9 3PZ 0.01716 -0.06748 -0.01250 0.05866 0.00009 10 4XX -0.00080 -0.00264 0.00427 -0.00272 0.00017 11 4YY 0.00426 -0.00008 -0.00267 -0.00006 -0.00383 12 4ZZ 0.00283 0.00332 -0.00275 0.00138 0.00339 13 4XY 0.00131 -0.00034 -0.01162 0.00052 -0.01150 14 4XZ -0.00219 -0.00172 0.00722 0.00576 -0.00241 15 4YZ -0.00296 -0.00297 0.00127 -0.00174 -0.00156 16 2 O 1S -0.00391 -0.01054 -0.00361 0.01726 -0.03983 17 2S 0.01092 0.02088 0.00720 -0.03885 0.08827 18 2PX 0.04592 0.05201 -0.15425 -0.14634 -0.00262 19 2PY 0.01512 -0.09187 -0.04269 -0.01490 -0.21763 20 2PZ 0.04619 -0.06864 -0.12264 0.12421 0.02885 21 3S 0.00470 0.04276 0.02055 -0.06531 0.15027 22 3PX 0.02482 0.02838 -0.07804 -0.08076 0.00244 23 3PY 0.00445 -0.05069 -0.01803 -0.00763 -0.12971 24 3PZ 0.02526 -0.03615 -0.06302 0.07516 0.02034 25 4XX -0.00159 0.00250 0.00223 0.00287 0.00642 26 4YY 0.00137 -0.00741 -0.00244 -0.00200 -0.01764 27 4ZZ 0.00059 0.00274 -0.00095 0.00270 0.00403 28 4XY 0.00181 0.00882 -0.00557 -0.00794 0.00744 29 4XZ -0.00231 0.00519 0.00176 -0.00319 0.00160 30 4YZ 0.00182 -0.00293 -0.00484 0.00914 0.00359 31 3 C 1S 0.00000 -0.01620 -0.00001 -0.01789 0.01098 32 2S 0.00001 0.03507 0.00001 0.03697 -0.02742 33 2PX 0.00000 0.15796 -0.00004 -0.11742 0.12569 34 2PY -0.05438 0.00001 0.16602 -0.00008 -0.00002 35 2PZ 0.00000 0.00142 0.00012 0.25699 0.14111 36 3S 0.00001 0.03925 0.00002 0.04437 -0.00796 37 3PX 0.00000 0.05457 -0.00002 -0.04991 0.03934 38 3PY -0.01308 0.00000 0.05491 -0.00003 -0.00001 39 3PZ 0.00000 -0.00954 0.00004 0.09479 0.04674 40 4XX 0.00000 -0.00384 0.00000 0.00159 -0.00402 41 4YY 0.00000 -0.00368 0.00000 -0.00766 0.00227 42 4ZZ 0.00000 0.00129 0.00000 0.00340 0.00048 43 4XY 0.00387 0.00000 -0.00756 0.00000 0.00000 44 4XZ 0.00000 -0.00689 0.00000 -0.00281 -0.01225 45 4YZ 0.00287 0.00000 -0.00779 0.00000 0.00000 46 4 C 1S -0.03206 -0.00852 0.00531 -0.01108 0.00719 47 2S 0.06894 0.02013 -0.01401 0.02127 -0.01417 48 2PX 0.00853 -0.01168 -0.14285 0.01245 -0.07845 49 2PY 0.03337 0.12159 -0.00212 0.02647 0.13684 50 2PZ -0.04515 -0.15762 0.02550 0.10758 0.01647 51 3S 0.05621 0.01858 -0.00014 0.04535 -0.02337 52 3PX -0.01098 -0.00652 -0.04228 -0.01288 -0.02953 53 3PY 0.00984 0.04342 -0.00433 0.01052 0.05505 54 3PZ -0.01717 -0.06748 0.01256 0.05866 0.00009 55 4XX 0.00079 -0.00264 -0.00428 -0.00272 0.00017 56 4YY -0.00425 -0.00008 0.00267 -0.00006 -0.00383 57 4ZZ -0.00283 0.00332 0.00275 0.00138 0.00339 58 4XY 0.00131 0.00034 -0.01162 -0.00051 0.01151 59 4XZ 0.00219 -0.00172 -0.00722 0.00576 -0.00241 60 4YZ -0.00296 0.00297 0.00127 0.00174 0.00156 61 5 H 1S 0.00000 0.00944 0.00006 0.15354 0.05494 62 2S 0.00000 0.01451 0.00004 0.10135 0.04591 63 3PX 0.00000 0.00225 0.00000 -0.00131 0.00175 64 3PY -0.00092 0.00000 0.00197 0.00000 0.00000 65 3PZ 0.00000 -0.00075 0.00000 -0.00557 -0.00141 66 6 H 1S 0.00001 0.08797 -0.00003 -0.07091 0.03404 67 2S 0.00000 0.05373 -0.00002 -0.04929 0.03193 68 3PX 0.00000 -0.00382 0.00000 0.00314 -0.00058 69 3PY -0.00062 0.00000 0.00217 0.00000 0.00000 70 3PZ 0.00000 0.00158 0.00000 0.00302 0.00253 71 7 O 1S 0.00392 -0.01054 0.00361 0.01726 -0.03983 72 2S -0.01094 0.02089 -0.00722 -0.03884 0.08828 73 2PX -0.04591 0.05204 0.15413 -0.14646 -0.00264 74 2PY 0.01511 0.09187 -0.04266 0.01493 0.21764 75 2PZ -0.04620 -0.06862 0.12276 0.12412 0.02885 76 3S -0.00473 0.04276 -0.02058 -0.06530 0.15027 77 3PX -0.02481 0.02839 0.07798 -0.08082 0.00243 78 3PY 0.00444 0.05069 -0.01801 0.00764 0.12971 79 3PZ -0.02527 -0.03613 0.06309 0.07511 0.02035 80 4XX 0.00159 0.00250 -0.00223 0.00287 0.00642 81 4YY -0.00137 -0.00741 0.00244 -0.00200 -0.01764 82 4ZZ -0.00059 0.00275 0.00095 0.00269 0.00403 83 4XY 0.00181 -0.00882 -0.00556 0.00795 -0.00744 84 4XZ 0.00231 0.00519 -0.00177 -0.00319 0.00160 85 4YZ 0.00182 0.00293 -0.00484 -0.00914 -0.00359 86 8 H 1S 0.05170 0.10572 -0.01067 -0.03514 0.01617 87 2S 0.02675 0.06581 -0.00744 -0.01938 0.01494 88 3PX 0.00009 0.00012 -0.00222 -0.00036 -0.00092 89 3PY -0.00077 -0.00083 0.00061 0.00140 0.00188 90 3PZ 0.00309 0.00406 -0.00033 -0.00058 0.00132 91 9 H 1S -0.05167 0.10573 0.01063 -0.03515 0.01617 92 2S -0.02674 0.06581 0.00742 -0.01939 0.01495 93 3PX -0.00009 0.00012 0.00222 -0.00037 -0.00092 94 3PY -0.00077 0.00083 0.00061 -0.00141 -0.00188 95 3PZ -0.00308 0.00407 0.00033 -0.00058 0.00132 96 10 C 1S -0.08674 -0.01830 -0.06268 -0.00056 -0.00445 97 2S 0.17558 0.03849 0.12970 -0.00336 0.00945 98 2PX 0.00458 -0.00307 -0.00244 0.06054 0.01859 99 2PY -0.11723 -0.05091 -0.08673 -0.05271 0.13767 100 2PZ -0.01006 0.13734 0.07554 0.09609 -0.04488 101 3S 0.15677 0.04443 0.12467 0.01952 -0.00489 102 3PX 0.00211 -0.00496 -0.00368 0.03123 0.01080 103 3PY -0.03672 -0.01670 -0.03396 -0.01205 0.03790 104 3PZ 0.00058 0.04051 0.02938 0.02056 -0.00870 105 4XX -0.00730 -0.00193 -0.00425 0.00074 -0.00068 106 4YY -0.00883 0.00250 -0.00707 -0.00022 0.00069 107 4ZZ 0.00353 -0.00183 -0.00116 -0.00033 -0.00328 108 4XY -0.00033 -0.00027 0.00012 0.00153 -0.00013 109 4XZ 0.00016 0.00130 0.00129 -0.00403 -0.00139 110 4YZ 0.00057 0.00258 -0.00787 0.00119 -0.00269 111 11 C 1S 0.08673 -0.01830 0.06267 -0.00061 -0.00446 112 2S -0.17555 0.03849 -0.12970 -0.00326 0.00947 113 2PX -0.00458 -0.00307 0.00249 0.06054 0.01858 114 2PY -0.11726 0.05091 -0.08671 0.05278 -0.13765 115 2PZ 0.01009 0.13734 -0.07546 0.09615 -0.04486 116 3S -0.15674 0.04443 -0.12465 0.01962 -0.00487 117 3PX -0.00212 -0.00496 0.00370 0.03123 0.01080 118 3PY -0.03673 0.01670 -0.03395 0.01207 -0.03789 119 3PZ -0.00058 0.04051 -0.02937 0.02058 -0.00869 120 4XX 0.00730 -0.00193 0.00425 0.00074 -0.00068 121 4YY 0.00883 0.00250 0.00707 -0.00022 0.00069 122 4ZZ -0.00354 -0.00183 0.00116 -0.00033 -0.00328 123 4XY -0.00033 0.00027 0.00011 -0.00153 0.00013 124 4XZ -0.00016 0.00130 -0.00130 -0.00403 -0.00139 125 4YZ 0.00058 -0.00258 -0.00787 -0.00118 0.00269 126 12 C 1S 0.03007 -0.00557 -0.05723 0.01147 0.01579 127 2S -0.06286 0.01358 0.12312 -0.01614 -0.03730 128 2PX -0.04709 -0.01201 0.04383 0.08425 0.05382 129 2PY -0.00372 0.13668 0.04371 0.07343 -0.11258 130 2PZ -0.13682 -0.03586 -0.08541 -0.02336 -0.06505 131 3S -0.06427 0.00610 0.12521 -0.06277 -0.02971 132 3PX -0.01334 0.00530 0.01351 0.02021 0.03585 133 3PY -0.00176 0.06796 0.02919 0.05477 -0.06478 134 3PZ -0.04124 -0.01033 -0.03640 -0.00088 -0.02176 135 4XX 0.00880 -0.00119 -0.00478 0.00401 0.00074 136 4YY -0.00073 -0.00179 0.00338 -0.00065 -0.00135 137 4ZZ -0.00469 0.00408 -0.00763 0.00074 0.00094 138 4XY 0.00159 0.00178 -0.00107 -0.00396 0.00090 139 4XZ 0.00106 -0.00146 -0.00277 0.00079 -0.00110 140 4YZ 0.00513 0.00148 0.00321 0.00230 -0.00109 141 13 C 1S -0.07806 0.00214 0.04023 -0.00913 -0.00239 142 2S 0.15759 -0.00573 -0.08392 0.01947 0.00335 143 2PX -0.01842 -0.01430 0.08756 -0.07415 0.06557 144 2PY 0.07594 0.06297 -0.03720 0.02114 -0.07666 145 2PZ -0.03350 -0.04498 0.01034 -0.09020 -0.06699 146 3S 0.16058 0.00349 -0.08997 0.02551 0.01242 147 3PX -0.00386 0.00210 0.03289 -0.02516 0.02748 148 3PY 0.02336 0.02225 -0.01707 0.00809 -0.02669 149 3PZ -0.01085 -0.01431 0.00290 -0.03661 -0.02445 150 4XX -0.00165 -0.00018 0.00455 -0.00202 -0.00166 151 4YY -0.00980 -0.00061 0.00565 0.00084 0.00061 152 4ZZ -0.00125 0.00216 -0.00236 0.00202 -0.00124 153 4XY -0.00135 0.00325 0.00615 0.00133 -0.00212 154 4XZ -0.00278 -0.00197 0.00329 -0.00354 0.00172 155 4YZ -0.00232 0.00138 0.00090 0.00038 -0.00196 156 14 C 1S 0.07805 0.00213 -0.04024 -0.00910 -0.00239 157 2S -0.15758 -0.00572 0.08394 0.01939 0.00333 158 2PX 0.01841 -0.01431 -0.08762 -0.07407 0.06559 159 2PY 0.07595 -0.06297 -0.03720 -0.02110 0.07667 160 2PZ 0.03348 -0.04498 -0.01043 -0.09019 -0.06698 161 3S -0.16056 0.00351 0.09000 0.02542 0.01241 162 3PX 0.00386 0.00210 -0.03291 -0.02513 0.02749 163 3PY 0.02337 -0.02225 -0.01707 -0.00807 0.02670 164 3PZ 0.01085 -0.01431 -0.00293 -0.03661 -0.02444 165 4XX 0.00165 -0.00018 -0.00455 -0.00201 -0.00166 166 4YY 0.00980 -0.00061 -0.00565 0.00084 0.00061 167 4ZZ 0.00125 0.00216 0.00236 0.00202 -0.00124 168 4XY -0.00135 -0.00325 0.00615 -0.00134 0.00212 169 4XZ 0.00277 -0.00197 -0.00330 -0.00354 0.00172 170 4YZ -0.00232 -0.00138 0.00090 -0.00038 0.00196 171 15 C 1S -0.03004 -0.00557 0.05725 0.01142 0.01578 172 2S 0.06281 0.01358 -0.12315 -0.01603 -0.03727 173 2PX 0.04709 -0.01201 -0.04374 0.08427 0.05383 174 2PY -0.00371 -0.13666 0.04368 -0.07347 0.11257 175 2PZ 0.13681 -0.03586 0.08538 -0.02344 -0.06505 176 3S 0.06422 0.00610 -0.12527 -0.06265 -0.02969 177 3PX 0.01334 0.00529 -0.01349 0.02021 0.03585 178 3PY -0.00176 -0.06796 0.02916 -0.05479 0.06477 179 3PZ 0.04124 -0.01034 0.03640 -0.00091 -0.02177 180 4XX -0.00880 -0.00119 0.00479 0.00400 0.00074 181 4YY 0.00073 -0.00179 -0.00338 -0.00064 -0.00135 182 4ZZ 0.00469 0.00408 0.00763 0.00074 0.00094 183 4XY 0.00159 -0.00178 -0.00107 0.00396 -0.00090 184 4XZ -0.00106 -0.00146 0.00277 0.00079 -0.00110 185 4YZ 0.00513 -0.00148 0.00320 -0.00231 0.00109 186 16 H 1S -0.02877 0.07438 0.07681 0.02988 -0.07776 187 2S -0.01285 0.03986 0.03820 0.01327 -0.04052 188 3PX -0.00076 -0.00038 0.00055 0.00171 0.00158 189 3PY 0.00210 -0.00314 -0.00419 -0.00089 0.00310 190 3PZ -0.00234 -0.00090 -0.00165 -0.00042 -0.00157 191 17 H 1S -0.10030 0.08835 -0.12316 0.05952 -0.05741 192 2S -0.04881 0.05681 -0.07771 0.04755 -0.04646 193 3PX 0.00045 -0.00047 0.00062 0.00076 0.00067 194 3PY 0.00270 -0.00292 0.00325 -0.00180 -0.00030 195 3PZ 0.00675 -0.00336 0.00591 -0.00217 0.00262 196 18 H 1S 0.10032 0.08835 0.12320 0.05942 -0.05744 197 2S 0.04881 0.05681 0.07774 0.04748 -0.04648 198 3PX -0.00045 -0.00047 -0.00062 0.00076 0.00067 199 3PY 0.00270 0.00292 0.00326 0.00180 0.00029 200 3PZ -0.00675 -0.00336 -0.00591 -0.00217 0.00262 201 19 H 1S 0.02874 0.07437 -0.07681 0.02995 -0.07775 202 2S 0.01284 0.03985 -0.03820 0.01330 -0.04052 203 3PX 0.00076 -0.00038 -0.00055 0.00171 0.00158 204 3PY 0.00209 0.00314 -0.00419 0.00089 -0.00309 205 3PZ 0.00234 -0.00090 0.00165 -0.00042 -0.00157 206 20 H 1S -0.07359 0.00455 0.07956 0.02072 -0.06160 207 2S -0.03328 0.00683 0.05027 0.01508 -0.04710 208 3PX -0.00423 0.00010 0.00313 -0.00030 -0.00217 209 3PY -0.00101 -0.00100 0.00108 0.00019 -0.00008 210 3PZ 0.00371 -0.00073 -0.00267 -0.00227 0.00037 211 21 H 1S -0.09083 0.03440 0.05255 0.06023 0.02022 212 2S -0.04406 0.02710 0.03071 0.03968 0.01507 213 3PX -0.00050 0.00051 -0.00143 -0.00097 0.00136 214 3PY -0.00114 -0.00022 0.00083 0.00122 0.00203 215 3PZ -0.00616 0.00115 0.00319 0.00213 -0.00007 216 22 H 1S 0.07360 0.00454 -0.07954 0.02079 -0.06159 217 2S 0.03328 0.00682 -0.05026 0.01513 -0.04709 218 3PX 0.00423 0.00010 -0.00313 -0.00030 -0.00217 219 3PY -0.00101 0.00100 0.00108 -0.00019 0.00008 220 3PZ -0.00371 -0.00073 0.00267 -0.00227 0.00037 221 23 H 1S 0.09084 0.03439 -0.05250 0.06027 0.02023 222 2S 0.04407 0.02710 -0.03068 0.03970 0.01508 223 3PX 0.00050 0.00051 0.00143 -0.00097 0.00136 224 3PY -0.00114 0.00022 0.00083 -0.00122 -0.00203 225 3PZ 0.00616 0.00115 -0.00319 0.00213 -0.00007 26 27 28 29 30 O O O O O Eigenvalues -- -0.46304 -0.43756 -0.42499 -0.40961 -0.39962 1 1 C 1S -0.01822 -0.03761 -0.01241 0.01061 -0.02531 2 2S 0.04075 0.07886 0.02672 -0.02583 0.05252 3 2PX 0.09114 -0.13058 0.02289 0.05234 -0.07079 4 2PY -0.03175 -0.03324 0.01660 -0.05149 0.00751 5 2PZ -0.04545 -0.16748 0.13721 -0.09286 0.17380 6 3S 0.05029 0.11275 0.03961 -0.03810 0.11096 7 3PX 0.04164 -0.06084 0.02336 0.03084 -0.04480 8 3PY -0.01718 0.00309 0.00564 -0.01104 0.04673 9 3PZ -0.01470 -0.06002 0.06512 -0.02366 0.06389 10 4XX -0.00440 -0.01128 -0.00041 -0.00072 0.00197 11 4YY 0.00065 -0.00442 0.00105 -0.00300 -0.00797 12 4ZZ 0.00225 0.00673 -0.00377 0.00506 0.00174 13 4XY -0.00463 0.00959 -0.00105 0.00491 0.00206 14 4XZ 0.00134 -0.00542 -0.00440 0.00303 -0.00067 15 4YZ -0.00141 0.01212 -0.00113 0.00042 -0.00689 16 2 O 1S 0.01052 0.01213 0.01385 0.01272 0.01256 17 2S -0.02345 -0.02904 -0.02881 -0.02384 -0.02884 18 2PX -0.10461 0.19498 -0.03073 -0.00838 -0.08944 19 2PY -0.08664 0.05370 -0.00895 0.07536 0.06121 20 2PZ -0.04116 0.04997 -0.09622 -0.00506 0.13810 21 3S -0.05033 -0.04960 -0.07113 -0.06437 -0.04173 22 3PX -0.05108 0.10150 -0.00838 -0.00377 -0.06454 23 3PY -0.04905 0.02579 -0.00642 0.04477 0.03747 24 3PZ -0.01763 0.01767 -0.05697 -0.00402 0.08902 25 4XX 0.00625 -0.00285 0.00908 -0.00289 0.00398 26 4YY -0.00637 0.00197 0.00013 0.00669 0.00088 27 4ZZ 0.00468 0.00332 -0.00330 0.00325 -0.00273 28 4XY -0.00178 0.00654 0.00134 -0.00120 -0.00530 29 4XZ 0.00373 0.00377 -0.00070 0.00100 -0.00515 30 4YZ -0.00017 0.00206 -0.00710 0.00104 0.00544 31 3 C 1S -0.02302 0.00000 -0.00545 -0.01058 0.00000 32 2S 0.04831 0.00000 0.01230 0.02596 0.00001 33 2PX 0.12778 0.00001 0.26075 -0.11241 0.00006 34 2PY -0.00002 -0.16754 0.00002 -0.00001 -0.04121 35 2PZ 0.19305 -0.00003 -0.15286 0.02835 0.00000 36 3S 0.06136 0.00000 0.01037 0.02939 0.00001 37 3PX 0.04499 0.00001 0.09440 -0.04137 0.00002 38 3PY -0.00001 -0.06977 0.00001 0.00000 -0.00789 39 3PZ 0.06890 -0.00001 -0.05859 0.01156 0.00000 40 4XX 0.00396 0.00000 0.01522 -0.00362 0.00001 41 4YY -0.01695 0.00000 -0.01146 -0.00115 -0.00001 42 4ZZ 0.00756 0.00000 -0.00357 0.00382 0.00000 43 4XY 0.00000 0.00343 0.00000 0.00000 0.00939 44 4XZ -0.00787 0.00000 -0.00439 0.00428 0.00000 45 4YZ 0.00000 0.01024 0.00000 0.00000 -0.00437 46 4 C 1S -0.01821 0.03761 -0.01242 0.01062 0.02531 47 2S 0.04074 -0.07886 0.02674 -0.02585 -0.05252 48 2PX 0.09116 0.13057 0.02285 0.05238 0.07087 49 2PY 0.03175 -0.03326 -0.01661 0.05150 0.00750 50 2PZ -0.04543 0.16750 0.13722 -0.09291 -0.17373 51 3S 0.05027 -0.11275 0.03964 -0.03815 -0.11096 52 3PX 0.04165 0.06084 0.02335 0.03086 0.04483 53 3PY 0.01718 0.00309 -0.00566 0.01106 0.04673 54 3PZ -0.01469 0.06003 0.06512 -0.02368 -0.06386 55 4XX -0.00440 0.01128 -0.00041 -0.00072 -0.00196 56 4YY 0.00066 0.00442 0.00105 -0.00299 0.00797 57 4ZZ 0.00225 -0.00672 -0.00377 0.00506 -0.00174 58 4XY 0.00463 0.00959 0.00105 -0.00491 0.00206 59 4XZ 0.00134 0.00542 -0.00440 0.00303 0.00067 60 4YZ 0.00142 0.01212 0.00113 -0.00042 -0.00688 61 5 H 1S 0.12156 -0.00002 -0.09187 0.03602 0.00001 62 2S 0.08459 -0.00001 -0.07392 0.02036 0.00000 63 3PX 0.00286 0.00000 0.00330 -0.00141 0.00000 64 3PY 0.00000 -0.00205 0.00000 0.00000 -0.00142 65 3PZ -0.00414 0.00000 0.00336 -0.00128 0.00000 66 6 H 1S 0.06871 0.00001 0.18350 -0.05949 0.00005 67 2S 0.04761 0.00001 0.15023 -0.05580 0.00004 68 3PX -0.00171 0.00000 -0.00541 0.00150 0.00000 69 3PY 0.00000 -0.00249 0.00000 0.00000 0.00029 70 3PZ 0.00413 0.00000 -0.00004 -0.00025 0.00000 71 7 O 1S 0.01052 -0.01212 0.01385 0.01271 -0.01255 72 2S -0.02344 0.02904 -0.02882 -0.02383 0.02881 73 2PX -0.10463 -0.19496 -0.03071 -0.00836 0.08935 74 2PY 0.08665 0.05370 0.00894 -0.07533 0.06121 75 2PZ -0.04116 -0.04998 -0.09619 -0.00512 -0.13816 76 3S -0.05033 0.04960 -0.07115 -0.06435 0.04169 77 3PX -0.05109 -0.10149 -0.00838 -0.00375 0.06449 78 3PY 0.04906 0.02579 0.00642 -0.04475 0.03747 79 3PZ -0.01763 -0.01767 -0.05695 -0.00405 -0.08906 80 4XX 0.00625 0.00286 0.00908 -0.00289 -0.00398 81 4YY -0.00637 -0.00197 0.00013 0.00669 -0.00088 82 4ZZ 0.00468 -0.00332 -0.00330 0.00325 0.00273 83 4XY 0.00178 0.00654 -0.00134 0.00120 -0.00529 84 4XZ 0.00373 -0.00377 -0.00070 0.00101 0.00515 85 4YZ 0.00017 0.00206 0.00710 -0.00104 0.00544 86 8 H 1S 0.04087 -0.15002 -0.06860 0.05646 0.07111 87 2S 0.02381 -0.11653 -0.05261 0.06469 0.06951 88 3PX 0.00228 0.00138 0.00004 0.00017 0.00155 89 3PY -0.00079 0.00172 0.00153 -0.00059 -0.00121 90 3PZ 0.00157 -0.00542 -0.00133 0.00115 0.00120 91 9 H 1S 0.04088 0.15001 -0.06861 0.05644 -0.07116 92 2S 0.02382 0.11652 -0.05261 0.06467 -0.06956 93 3PX 0.00228 -0.00138 0.00004 0.00017 -0.00155 94 3PY 0.00079 0.00172 -0.00153 0.00059 -0.00121 95 3PZ 0.00157 0.00542 -0.00133 0.00115 -0.00120 96 10 C 1S 0.00430 -0.03389 -0.00417 -0.01838 -0.01513 97 2S -0.01118 0.06906 0.01204 0.03961 0.02752 98 2PX -0.03349 0.01022 0.06799 -0.00917 0.01936 99 2PY -0.00343 -0.04590 -0.00957 0.24471 0.00174 100 2PZ -0.08948 0.09879 -0.07286 -0.14185 -0.07020 101 3S -0.00219 0.10392 0.00786 0.05981 0.10598 102 3PX -0.01652 0.00065 0.03131 -0.00067 0.01627 103 3PY -0.00089 -0.01630 -0.00654 0.06671 0.04407 104 3PZ -0.03346 0.01194 -0.02565 -0.05763 -0.03396 105 4XX 0.00180 -0.00322 -0.00146 -0.00163 -0.00061 106 4YY -0.00111 -0.00380 0.00075 0.00660 -0.00794 107 4ZZ -0.00084 0.00108 0.00085 -0.01022 0.00516 108 4XY -0.00088 -0.00099 0.00201 0.00077 -0.00158 109 4XZ 0.00195 0.00012 -0.00551 -0.00067 -0.00263 110 4YZ 0.00034 -0.00968 0.00040 0.00241 0.00150 111 11 C 1S 0.00431 0.03389 -0.00418 -0.01837 0.01514 112 2S -0.01119 -0.06906 0.01206 0.03960 -0.02753 113 2PX -0.03349 -0.01021 0.06799 -0.00919 -0.01936 114 2PY 0.00343 -0.04587 0.00958 -0.24470 0.00188 115 2PZ -0.08948 -0.09880 -0.07285 -0.14184 0.07022 116 3S -0.00222 -0.10393 0.00789 0.05976 -0.10600 117 3PX -0.01652 -0.00065 0.03131 -0.00068 -0.01627 118 3PY 0.00089 -0.01629 0.00653 -0.06669 0.04412 119 3PZ -0.03346 -0.01194 -0.02566 -0.05762 0.03397 120 4XX 0.00180 0.00322 -0.00146 -0.00163 0.00061 121 4YY -0.00110 0.00380 0.00075 0.00661 0.00794 122 4ZZ -0.00084 -0.00108 0.00085 -0.01023 -0.00515 123 4XY 0.00088 -0.00099 -0.00200 -0.00077 -0.00158 124 4XZ 0.00195 -0.00012 -0.00551 -0.00067 0.00263 125 4YZ -0.00034 -0.00968 -0.00040 -0.00241 0.00150 126 12 C 1S 0.00817 -0.02660 0.00058 -0.00203 0.00337 127 2S -0.01592 0.05435 -0.00242 0.00595 -0.01565 128 2PX -0.02269 -0.02715 0.14925 -0.02754 -0.09894 129 2PY -0.00441 0.06657 0.01639 0.07428 0.25447 130 2PZ 0.09262 0.06852 0.06626 0.02430 0.02042 131 3S -0.02485 0.09422 0.01156 -0.00631 0.00078 132 3PX -0.00842 -0.00434 0.04978 -0.02148 -0.05268 133 3PY -0.00037 0.01077 0.00005 0.03989 0.06558 134 3PZ 0.03395 0.04250 0.01908 -0.02196 0.00172 135 4XX 0.00427 0.00107 -0.00010 -0.00245 -0.00845 136 4YY -0.00026 0.00467 0.00058 0.00420 0.01164 137 4ZZ -0.00207 -0.00995 0.00002 0.00027 -0.00494 138 4XY 0.00196 0.00056 -0.00784 -0.00178 0.00379 139 4XZ -0.00377 0.00257 -0.00012 0.00208 0.00057 140 4YZ -0.00513 -0.00225 -0.00301 -0.01013 -0.00004 141 13 C 1S -0.00154 0.00247 0.00205 0.01186 0.01860 142 2S 0.00354 -0.00449 -0.00230 -0.02633 -0.03467 143 2PX -0.12943 -0.02141 -0.14083 -0.03673 -0.01875 144 2PY -0.00827 0.00463 0.01131 0.16659 0.00658 145 2PZ 0.18512 0.06485 -0.11709 -0.09732 0.03250 146 3S 0.00350 -0.01293 -0.02239 -0.04540 -0.09777 147 3PX -0.05622 -0.01562 -0.07017 -0.02332 -0.01039 148 3PY -0.00322 0.01552 0.00292 0.06678 0.02836 149 3PZ 0.08236 0.02995 -0.05736 -0.03315 0.01048 150 4XX 0.00260 0.00026 -0.00304 -0.00186 -0.00297 151 4YY 0.00030 0.00176 0.00006 -0.00508 0.00642 152 4ZZ -0.00313 -0.00099 0.00502 0.00894 -0.00126 153 4XY -0.00073 -0.00024 0.00017 0.00211 0.00259 154 4XZ -0.00354 0.00113 -0.00355 0.00023 -0.00124 155 4YZ 0.00073 0.00470 -0.00016 0.00020 0.00398 156 14 C 1S -0.00154 -0.00247 0.00205 0.01185 -0.01861 157 2S 0.00354 0.00449 -0.00231 -0.02631 0.03469 158 2PX -0.12943 0.02141 -0.14082 -0.03674 0.01884 159 2PY 0.00828 0.00465 -0.01130 -0.16658 0.00669 160 2PZ 0.18511 -0.06489 -0.11707 -0.09734 -0.03254 161 3S 0.00351 0.01293 -0.02241 -0.04536 0.09780 162 3PX -0.05622 0.01562 -0.07017 -0.02332 0.01043 163 3PY 0.00323 0.01552 -0.00292 -0.06676 0.02840 164 3PZ 0.08235 -0.02997 -0.05736 -0.03316 -0.01050 165 4XX 0.00260 -0.00026 -0.00304 -0.00186 0.00296 166 4YY 0.00030 -0.00176 0.00007 -0.00508 -0.00642 167 4ZZ -0.00313 0.00100 0.00502 0.00894 0.00126 168 4XY 0.00073 -0.00024 -0.00017 -0.00210 0.00259 169 4XZ -0.00354 -0.00113 -0.00355 0.00023 0.00125 170 4YZ -0.00073 0.00470 0.00016 -0.00020 0.00398 171 15 C 1S 0.00817 0.02660 0.00057 -0.00203 -0.00337 172 2S -0.01592 -0.05435 -0.00241 0.00595 0.01565 173 2PX -0.02269 0.02718 0.14922 -0.02750 0.09893 174 2PY 0.00443 0.06657 -0.01646 -0.07417 0.25449 175 2PZ 0.09262 -0.06850 0.06627 0.02428 -0.02037 176 3S -0.02487 -0.09421 0.01157 -0.00632 -0.00076 177 3PX -0.00842 0.00435 0.04977 -0.02146 0.05268 178 3PY 0.00037 0.01078 -0.00007 -0.03986 0.06560 179 3PZ 0.03395 -0.04249 0.01909 -0.02196 -0.00169 180 4XX 0.00427 -0.00107 -0.00010 -0.00244 0.00845 181 4YY -0.00026 -0.00467 0.00058 0.00419 -0.01164 182 4ZZ -0.00207 0.00995 0.00002 0.00028 0.00494 183 4XY -0.00196 0.00056 0.00784 0.00178 0.00378 184 4XZ -0.00377 -0.00257 -0.00012 0.00208 -0.00057 185 4YZ 0.00513 -0.00225 0.00301 0.01013 -0.00005 186 16 H 1S -0.00871 0.06957 0.01181 0.05085 0.16374 187 2S -0.00384 0.05521 0.01065 0.03655 0.16075 188 3PX -0.00010 -0.00057 0.00254 -0.00096 -0.00202 189 3PY 0.00040 -0.00302 -0.00051 -0.00138 -0.00467 190 3PZ 0.00142 0.00063 0.00118 -0.00055 0.00009 191 17 H 1S -0.04697 -0.10595 -0.02566 -0.14245 0.02082 192 2S -0.03342 -0.08704 -0.02423 -0.13248 0.01634 193 3PX -0.00032 0.00020 0.00143 0.00041 -0.00042 194 3PY 0.00191 0.00279 0.00139 0.00049 -0.00064 195 3PZ 0.00104 0.00338 0.00016 0.00471 -0.00011 196 18 H 1S -0.04695 0.10596 -0.02567 -0.14246 -0.02076 197 2S -0.03341 0.08705 -0.02424 -0.13248 -0.01629 198 3PX -0.00032 -0.00019 0.00143 0.00041 0.00042 199 3PY -0.00191 0.00279 -0.00139 -0.00049 -0.00064 200 3PZ 0.00103 -0.00338 0.00016 0.00471 0.00010 201 19 H 1S -0.00873 -0.06957 0.01185 0.05078 -0.16376 202 2S -0.00386 -0.05521 0.01069 0.03648 -0.16077 203 3PX -0.00010 0.00057 0.00254 -0.00096 0.00202 204 3PY -0.00040 -0.00302 0.00051 0.00137 -0.00467 205 3PZ 0.00142 -0.00063 0.00118 -0.00055 -0.00009 206 20 H 1S 0.11204 -0.02736 0.03329 0.01130 -0.00256 207 2S 0.08159 -0.01708 0.02698 0.00459 -0.00802 208 3PX 0.00310 -0.00106 -0.00096 0.00010 -0.00038 209 3PY 0.00314 -0.00028 0.00070 -0.00304 0.00011 210 3PZ 0.00011 -0.00044 -0.00323 -0.00230 -0.00099 211 21 H 1S -0.09600 0.04185 0.07181 0.08836 0.03525 212 2S -0.07092 0.03854 0.05649 0.09110 0.02551 213 3PX -0.00287 0.00122 -0.00258 0.00007 -0.00002 214 3PY -0.00243 0.00029 0.00170 -0.00089 0.00061 215 3PZ -0.00200 0.00093 0.00176 0.00256 0.00133 216 22 H 1S 0.11204 0.02735 0.03330 0.01129 0.00249 217 2S 0.08159 0.01706 0.02698 0.00459 0.00796 218 3PX 0.00310 0.00106 -0.00096 0.00010 0.00038 219 3PY -0.00314 -0.00028 -0.00070 0.00304 0.00011 220 3PZ 0.00011 0.00044 -0.00323 -0.00230 0.00099 221 23 H 1S -0.09600 -0.04182 0.07182 0.08835 -0.03525 222 2S -0.07093 -0.03852 0.05650 0.09109 -0.02552 223 3PX -0.00287 -0.00122 -0.00258 0.00007 0.00002 224 3PY 0.00243 0.00029 -0.00170 0.00089 0.00061 225 3PZ -0.00200 -0.00093 0.00176 0.00256 -0.00133 31 32 33 34 35 O O O O O Eigenvalues -- -0.39235 -0.38012 -0.37732 -0.34887 -0.34464 1 1 C 1S 0.01249 0.00831 0.00813 0.00680 0.03330 2 2S -0.02263 -0.00986 -0.02087 -0.01500 -0.06934 3 2PX 0.20120 -0.01607 -0.03056 0.00852 0.01049 4 2PY 0.00446 -0.01367 0.00901 -0.21680 0.02881 5 2PZ -0.00493 0.11035 -0.13858 -0.00961 0.01557 6 3S -0.05298 -0.07685 -0.02775 -0.04075 -0.13009 7 3PX 0.07892 -0.01639 -0.01049 0.01113 0.01834 8 3PY 0.00852 -0.02375 0.01274 -0.08470 0.00257 9 3PZ -0.01458 0.02842 -0.05912 -0.00468 -0.01325 10 4XX 0.01122 -0.00298 -0.01054 0.00425 0.00959 11 4YY -0.00257 0.00459 -0.00039 -0.00900 0.00318 12 4ZZ -0.00486 -0.00136 0.01187 0.00549 -0.00681 13 4XY -0.00142 0.00286 -0.00072 0.00696 -0.00642 14 4XZ 0.00569 0.00399 -0.00279 0.00187 -0.00265 15 4YZ -0.00061 -0.00864 0.00018 0.00049 -0.00156 16 2 O 1S 0.01990 0.00334 -0.01064 0.02922 -0.02910 17 2S -0.04594 -0.01113 0.02202 -0.05767 0.06004 18 2PX -0.17088 -0.07261 0.11301 -0.05184 0.02812 19 2PY 0.03879 -0.01421 -0.02361 0.15858 -0.16320 20 2PZ -0.13636 0.11482 0.04903 -0.01717 -0.13580 21 3S -0.07714 0.00241 0.04869 -0.14338 0.13590 22 3PX -0.10172 -0.05772 0.06427 -0.03735 0.02398 23 3PY 0.03662 -0.00739 -0.02421 0.10199 -0.10411 24 3PZ -0.08450 0.07750 0.03192 -0.01414 -0.09164 25 4XX 0.00196 0.00249 -0.00591 0.00230 -0.00312 26 4YY 0.00208 -0.00224 -0.00227 0.01177 -0.00772 27 4ZZ -0.00047 -0.00251 0.00381 0.00040 -0.00220 28 4XY -0.00778 -0.00251 0.00425 0.00074 0.00348 29 4XZ 0.00360 -0.00439 0.00049 -0.00085 0.00092 30 4YZ -0.00533 0.00399 0.00248 0.00116 -0.00531 31 3 C 1S -0.01863 0.00000 0.00744 -0.02652 0.00001 32 2S 0.03845 0.00000 -0.01642 0.06575 -0.00003 33 2PX 0.10422 0.00003 -0.12194 -0.07429 0.00002 34 2PY 0.00001 -0.00193 0.00000 0.00006 0.14601 35 2PZ 0.11565 0.00000 0.02449 -0.09984 0.00004 36 3S 0.04338 0.00000 -0.00999 0.07484 -0.00003 37 3PX 0.04101 0.00001 -0.04331 -0.04035 0.00001 38 3PY 0.00000 -0.00600 0.00000 0.00002 0.04109 39 3PZ 0.04243 0.00000 0.00328 -0.04245 0.00002 40 4XX 0.01082 0.00000 -0.01265 0.00298 0.00000 41 4YY -0.02538 0.00000 0.01348 -0.00566 0.00000 42 4ZZ 0.01106 0.00000 0.00041 -0.00084 0.00000 43 4XY 0.00000 0.00466 0.00000 0.00000 -0.01329 44 4XZ 0.00029 0.00000 0.00074 0.00569 0.00000 45 4YZ 0.00000 -0.00643 0.00000 0.00000 -0.00213 46 4 C 1S 0.01247 -0.00832 0.00812 0.00677 -0.03331 47 2S -0.02259 0.00988 -0.02087 -0.01494 0.06936 48 2PX 0.20115 0.01607 -0.03056 0.00850 -0.01051 49 2PY -0.00447 -0.01369 -0.00900 0.21683 0.02863 50 2PZ -0.00485 -0.11030 -0.13864 -0.00960 -0.01558 51 3S -0.05290 0.07688 -0.02771 -0.04064 0.13013 52 3PX 0.07889 0.01639 -0.01049 0.01112 -0.01835 53 3PY -0.00855 -0.02375 -0.01275 0.08470 0.00250 54 3PZ -0.01455 -0.02840 -0.05914 -0.00466 0.01325 55 4XX 0.01122 0.00298 -0.01054 0.00424 -0.00959 56 4YY -0.00258 -0.00459 -0.00039 -0.00900 -0.00318 57 4ZZ -0.00486 0.00136 0.01188 0.00549 0.00681 58 4XY 0.00142 0.00286 0.00072 -0.00696 -0.00642 59 4XZ 0.00568 -0.00399 -0.00280 0.00187 0.00265 60 4YZ 0.00061 -0.00864 -0.00019 -0.00049 -0.00156 61 5 H 1S 0.09062 0.00000 0.01343 -0.02575 0.00001 62 2S 0.06928 0.00000 0.01994 -0.03472 0.00001 63 3PX 0.00297 0.00000 -0.00238 -0.00123 0.00000 64 3PY 0.00000 -0.00090 0.00000 0.00000 0.00294 65 3PZ -0.00254 0.00000 -0.00059 0.00022 0.00000 66 6 H 1S 0.07338 0.00002 -0.09628 0.00338 -0.00001 67 2S 0.05642 0.00002 -0.08717 -0.00689 0.00000 68 3PX -0.00143 0.00000 0.00241 -0.00112 0.00000 69 3PY 0.00000 0.00070 0.00000 0.00000 0.00130 70 3PZ 0.00314 0.00000 -0.00090 -0.00138 0.00000 71 7 O 1S 0.01991 -0.00334 -0.01064 0.02924 0.02908 72 2S -0.04596 0.01113 0.02202 -0.05772 -0.06000 73 2PX -0.17092 0.07258 0.11305 -0.05185 -0.02806 74 2PY -0.03882 -0.01418 0.02360 -0.15869 -0.16308 75 2PZ -0.13628 -0.11484 0.04898 -0.01708 0.13580 76 3S -0.07717 -0.00240 0.04869 -0.14349 -0.13578 77 3PX -0.10175 0.05770 0.06430 -0.03736 -0.02394 78 3PY -0.03664 -0.00737 0.02420 -0.10206 -0.10404 79 3PZ -0.08445 -0.07751 0.03189 -0.01407 0.09164 80 4XX 0.00197 -0.00249 -0.00591 0.00230 0.00312 81 4YY 0.00208 0.00224 -0.00227 0.01177 0.00771 82 4ZZ -0.00047 0.00251 0.00381 0.00040 0.00220 83 4XY 0.00778 -0.00251 -0.00426 -0.00074 0.00348 84 4XZ 0.00359 0.00439 0.00049 -0.00085 -0.00092 85 4YZ 0.00533 0.00399 -0.00248 -0.00117 -0.00531 86 8 H 1S -0.02371 0.06704 0.08166 0.05356 0.05996 87 2S -0.01885 0.05984 0.08563 0.04945 0.04438 88 3PX 0.00280 0.00157 0.00021 -0.00014 0.00011 89 3PY 0.00037 -0.00148 -0.00258 0.00293 -0.00088 90 3PZ -0.00120 0.00162 0.00073 0.00257 0.00235 91 9 H 1S -0.02370 -0.06707 0.08162 0.05352 -0.05999 92 2S -0.01883 -0.05987 0.08560 0.04941 -0.04441 93 3PX 0.00280 -0.00157 0.00021 -0.00014 -0.00011 94 3PY -0.00037 -0.00148 0.00258 -0.00293 -0.00088 95 3PZ -0.00120 -0.00162 0.00073 0.00257 -0.00235 96 10 C 1S -0.00086 0.00552 -0.00739 -0.00116 -0.00749 97 2S 0.00372 -0.01622 0.01615 0.00207 0.01680 98 2PX -0.05038 0.04711 0.02069 0.04115 -0.01702 99 2PY -0.07849 -0.00804 -0.20732 0.09698 -0.00498 100 2PZ -0.04250 0.13703 -0.16378 0.02071 0.00201 101 3S 0.00113 -0.02615 0.03806 0.00859 0.02969 102 3PX -0.02488 0.03013 0.01348 0.01920 -0.01277 103 3PY -0.02541 -0.02154 -0.07686 0.03254 0.00245 104 3PZ -0.01668 0.03144 -0.07322 0.00696 -0.00405 105 4XX -0.00003 -0.00088 -0.00166 -0.00009 -0.00112 106 4YY -0.00104 0.00483 -0.00343 0.00324 -0.00203 107 4ZZ 0.00255 -0.00352 0.00637 -0.00426 0.00274 108 4XY -0.00110 -0.00325 0.00068 0.00003 0.00138 109 4XZ 0.00370 -0.00462 -0.00054 -0.00179 0.00280 110 4YZ 0.00000 -0.00863 -0.00089 0.00210 -0.00149 111 11 C 1S -0.00087 -0.00552 -0.00739 -0.00116 0.00749 112 2S 0.00373 0.01622 0.01617 0.00206 -0.01680 113 2PX -0.05037 -0.04711 0.02068 0.04115 0.01698 114 2PY 0.07849 -0.00813 0.20732 -0.09699 -0.00490 115 2PZ -0.04256 -0.13696 -0.16383 0.02070 -0.00203 116 3S 0.00118 0.02613 0.03808 0.00858 -0.02970 117 3PX -0.02487 -0.03013 0.01347 0.01920 0.01275 118 3PY 0.02538 -0.02158 0.07685 -0.03254 0.00248 119 3PZ -0.01670 -0.03141 -0.07323 0.00695 0.00404 120 4XX -0.00003 0.00088 -0.00166 -0.00009 0.00112 121 4YY -0.00104 -0.00483 -0.00343 0.00324 0.00202 122 4ZZ 0.00255 0.00352 0.00637 -0.00426 -0.00273 123 4XY 0.00110 -0.00325 -0.00068 -0.00003 0.00138 124 4XZ 0.00370 0.00462 -0.00054 -0.00179 -0.00280 125 4YZ 0.00000 -0.00863 0.00089 -0.00211 -0.00149 126 12 C 1S -0.00545 -0.02085 0.00244 -0.00299 0.01794 127 2S 0.01144 0.05047 -0.00286 0.00500 -0.04069 128 2PX -0.11400 -0.13727 0.07091 0.10946 0.11107 129 2PY -0.00685 -0.17098 -0.03087 0.08090 0.08065 130 2PZ 0.07427 0.07806 0.21168 -0.03795 0.05072 131 3S 0.02308 0.06630 -0.01249 0.02014 -0.06005 132 3PX -0.04102 -0.07906 0.03681 0.05350 0.02822 133 3PY -0.00349 -0.05324 -0.00118 0.04018 0.03081 134 3PZ 0.03138 0.04500 0.09266 -0.03762 0.03772 135 4XX -0.00333 0.00189 -0.00883 -0.00149 0.00319 136 4YY 0.00014 -0.00657 -0.00158 0.00568 0.00284 137 4ZZ 0.00229 0.00297 0.01035 -0.00337 -0.00384 138 4XY 0.00646 0.00409 -0.00037 0.00599 -0.00292 139 4XZ 0.00579 -0.00079 0.00015 -0.00471 -0.00689 140 4YZ -0.00082 -0.00346 -0.00357 -0.00050 -0.00181 141 13 C 1S -0.00973 -0.00262 0.00473 -0.01155 0.00575 142 2S 0.02080 0.00370 -0.01015 0.02873 -0.00887 143 2PX 0.17314 0.05234 -0.07790 -0.02343 -0.22937 144 2PY -0.06620 -0.01372 -0.11878 -0.28176 0.00165 145 2PZ -0.09317 0.19960 -0.10202 0.03052 0.12544 146 3S 0.03611 0.03029 -0.01710 0.02978 -0.04955 147 3PX 0.07712 0.02127 -0.03061 -0.01875 -0.11005 148 3PY -0.02631 -0.03102 -0.06096 -0.13448 0.01076 149 3PZ -0.03667 0.08333 -0.04639 0.01756 0.05209 150 4XX -0.00851 0.00637 -0.00650 -0.00402 0.00317 151 4YY 0.00284 -0.00282 0.00241 0.01152 0.00146 152 4ZZ 0.00368 -0.00387 0.00522 -0.00908 -0.00360 153 4XY -0.00001 0.00033 -0.00123 0.00154 -0.01242 154 4XZ 0.00953 0.00351 0.00104 -0.00184 -0.01009 155 4YZ -0.00022 0.01075 0.00015 0.00031 0.00822 156 14 C 1S -0.00972 0.00262 0.00473 -0.01155 -0.00574 157 2S 0.02078 -0.00370 -0.01015 0.02873 0.00885 158 2PX 0.17313 -0.05233 -0.07794 -0.02322 0.22938 159 2PY 0.06618 -0.01379 0.11878 0.28176 0.00142 160 2PZ -0.09316 -0.19955 -0.10209 0.03040 -0.12547 161 3S 0.03606 -0.03029 -0.01711 0.02981 0.04952 162 3PX 0.07712 -0.02126 -0.03063 -0.01865 0.11006 163 3PY 0.02629 -0.03106 0.06095 0.13449 0.01065 164 3PZ -0.03667 -0.08331 -0.04642 0.01751 -0.05210 165 4XX -0.00851 -0.00636 -0.00650 -0.00402 -0.00317 166 4YY 0.00284 0.00282 0.00241 0.01152 -0.00147 167 4ZZ 0.00368 0.00387 0.00522 -0.00907 0.00361 168 4XY 0.00001 0.00033 0.00123 -0.00154 -0.01242 169 4XZ 0.00953 -0.00351 0.00104 -0.00183 0.01009 170 4YZ 0.00022 0.01075 -0.00014 -0.00030 0.00822 171 15 C 1S -0.00544 0.02085 0.00245 -0.00300 -0.01793 172 2S 0.01143 -0.05047 -0.00288 0.00503 0.04069 173 2PX -0.11404 0.13723 0.07098 0.10937 -0.11114 174 2PY 0.00671 -0.17100 0.03077 -0.08087 0.08073 175 2PZ 0.07427 -0.07816 0.21165 -0.03800 -0.05068 176 3S 0.02307 -0.06630 -0.01252 0.02019 0.06003 177 3PX -0.04104 0.07903 0.03684 0.05348 -0.02826 178 3PY 0.00345 -0.05324 0.00115 -0.04016 0.03084 179 3PZ 0.03138 -0.04504 0.09264 -0.03765 -0.03768 180 4XX -0.00334 -0.00188 -0.00883 -0.00149 -0.00319 181 4YY 0.00015 0.00657 -0.00158 0.00568 -0.00284 182 4ZZ 0.00228 -0.00298 0.01035 -0.00337 0.00384 183 4XY -0.00646 0.00410 0.00038 -0.00599 -0.00292 184 4XZ 0.00579 0.00080 0.00015 -0.00470 0.00689 185 4YZ 0.00082 -0.00346 0.00357 0.00049 -0.00181 186 16 H 1S 0.00154 -0.09209 -0.01877 0.06202 0.03827 187 2S -0.00114 -0.10026 -0.01875 0.04801 0.04204 188 3PX -0.00174 -0.00217 0.00158 0.00328 0.00217 189 3PY -0.00020 0.00215 0.00037 -0.00139 -0.00056 190 3PZ 0.00156 0.00133 0.00437 -0.00074 0.00065 191 17 H 1S 0.00672 -0.07762 0.00117 -0.02644 -0.01393 192 2S 0.00856 -0.07904 0.00487 -0.02963 -0.01203 193 3PX -0.00093 -0.00055 0.00054 0.00108 0.00025 194 3PY 0.00156 0.00207 0.00478 -0.00126 0.00033 195 3PZ -0.00091 0.00135 -0.00242 0.00124 0.00015 196 18 H 1S 0.00675 0.07761 0.00120 -0.02643 0.01395 197 2S 0.00858 0.07903 0.00489 -0.02962 0.01205 198 3PX -0.00093 0.00055 0.00054 0.00108 -0.00025 199 3PY -0.00156 0.00207 -0.00478 0.00126 0.00033 200 3PZ -0.00091 -0.00135 -0.00242 0.00124 -0.00015 201 19 H 1S 0.00163 0.09210 -0.01873 0.06201 -0.03833 202 2S -0.00105 0.10028 -0.01870 0.04800 -0.04208 203 3PX -0.00174 0.00217 0.00158 0.00328 -0.00217 204 3PY 0.00020 0.00215 -0.00037 0.00139 -0.00056 205 3PZ 0.00156 -0.00133 0.00437 -0.00074 -0.00065 206 20 H 1S -0.12753 -0.03829 -0.02729 -0.03418 -0.17299 207 2S -0.12070 -0.03466 -0.02152 -0.03977 -0.17239 208 3PX -0.00161 -0.00275 -0.00232 -0.00215 -0.00290 209 3PY -0.00222 -0.00035 0.00153 0.00487 -0.00205 210 3PZ 0.00176 -0.00302 -0.00124 0.00142 0.00195 211 21 H 1S 0.04693 0.12815 0.03953 -0.07702 0.08188 212 2S 0.04046 0.11749 0.04796 -0.07406 0.07722 213 3PX 0.00291 -0.00010 -0.00137 -0.00019 0.00466 214 3PY 0.00264 0.00159 0.00365 0.00352 0.00094 215 3PZ 0.00018 0.00325 -0.00071 -0.00291 0.00132 216 22 H 1S -0.12753 0.03832 -0.02730 -0.03403 0.17302 217 2S -0.12070 0.03469 -0.02152 -0.03962 0.17243 218 3PX -0.00161 0.00275 -0.00232 -0.00215 0.00290 219 3PY 0.00222 -0.00035 -0.00153 -0.00487 -0.00204 220 3PZ 0.00176 0.00302 -0.00123 0.00142 -0.00195 221 23 H 1S 0.04693 -0.12816 0.03948 -0.07711 -0.08182 222 2S 0.04046 -0.11750 0.04791 -0.07414 -0.07716 223 3PX 0.00291 0.00010 -0.00137 -0.00019 -0.00466 224 3PY -0.00264 0.00159 -0.00365 -0.00352 0.00095 225 3PZ 0.00018 -0.00325 -0.00071 -0.00291 -0.00132 36 37 38 39 40 O O O O O Eigenvalues -- -0.32566 -0.30878 -0.30213 -0.26235 -0.25769 1 1 C 1S -0.01211 -0.00187 -0.00732 0.01600 -0.00890 2 2S 0.02335 0.00754 0.01623 -0.03680 0.02430 3 2PX 0.13812 -0.03699 0.01975 0.01323 -0.07788 4 2PY 0.04153 -0.01149 0.27848 0.00981 0.00583 5 2PZ -0.00205 0.06342 -0.01285 -0.01253 0.14307 6 3S 0.06959 0.01076 0.04659 -0.07156 0.03234 7 3PX 0.00908 -0.04609 0.01792 0.05321 0.01085 8 3PY 0.07823 -0.02292 0.11307 0.01139 0.00325 9 3PZ -0.00921 0.01503 -0.02066 -0.02364 0.03626 10 4XX 0.01273 0.00461 -0.00931 0.00897 0.01358 11 4YY -0.00802 0.00086 0.01691 -0.00282 -0.00227 12 4ZZ -0.00361 -0.00564 -0.00867 -0.00472 -0.01143 13 4XY 0.00132 0.00063 -0.00043 -0.00087 0.00619 14 4XZ 0.00786 0.00382 -0.00080 -0.00973 -0.01334 15 4YZ 0.00332 -0.00433 -0.00466 0.00250 -0.00595 16 2 O 1S 0.02600 -0.00566 -0.02029 -0.00245 -0.00334 17 2S -0.05019 0.01018 0.03755 0.00773 0.00982 18 2PX -0.11485 -0.07920 0.08707 0.11202 0.16545 19 2PY 0.37924 -0.05645 -0.13099 0.01012 0.10254 20 2PZ -0.05499 0.10123 0.00923 -0.25227 -0.32029 21 3S -0.08745 0.03878 0.10204 -0.01308 0.01165 22 3PX -0.07776 -0.06115 0.06253 0.08352 0.13912 23 3PY 0.25970 -0.03526 -0.09211 -0.00322 0.07819 24 3PZ -0.03606 0.07099 0.01148 -0.18153 -0.23408 25 4XX -0.00052 0.00148 -0.00428 -0.00592 -0.00064 26 4YY 0.01719 -0.00356 -0.00803 0.00091 0.00647 27 4ZZ -0.00197 -0.00164 -0.00078 0.00472 -0.00489 28 4XY -0.01093 -0.00236 -0.00148 0.00258 0.00472 29 4XZ 0.00186 -0.00264 0.00043 0.00301 0.00177 30 4YZ -0.00086 0.00368 -0.00300 -0.00862 -0.01080 31 3 C 1S 0.00000 0.00000 0.02427 0.00639 0.00000 32 2S 0.00000 0.00000 -0.06382 -0.01930 0.00000 33 2PX 0.00000 0.00000 0.04644 -0.05781 0.00002 34 2PY -0.12793 0.02964 0.00000 0.00000 0.00986 35 2PZ 0.00000 -0.00001 0.08438 0.09642 -0.00003 36 3S 0.00000 0.00000 -0.06926 -0.02141 0.00000 37 3PX 0.00000 0.00000 0.02559 -0.02774 0.00000 38 3PY 0.02439 0.00331 0.00000 0.00001 0.04051 39 3PZ 0.00000 0.00000 0.03232 -0.03207 0.00001 40 4XX 0.00000 0.00000 -0.00500 -0.01428 0.00000 41 4YY 0.00000 0.00000 0.00668 -0.00663 0.00000 42 4ZZ 0.00000 0.00000 0.00174 0.02340 -0.00001 43 4XY 0.01789 0.00265 0.00000 0.00000 -0.01129 44 4XZ 0.00000 0.00000 -0.00326 0.00342 0.00000 45 4YZ 0.01365 -0.00834 0.00000 0.00000 0.02144 46 4 C 1S 0.01211 0.00187 -0.00732 0.01600 0.00889 47 2S -0.02335 -0.00754 0.01623 -0.03681 -0.02429 48 2PX -0.13812 0.03698 0.01975 0.01326 0.07788 49 2PY 0.04151 -0.01148 -0.27847 -0.00981 0.00586 50 2PZ 0.00204 -0.06343 -0.01288 -0.01259 -0.14307 51 3S -0.06959 -0.01076 0.04658 -0.07159 -0.03231 52 3PX -0.00907 0.04609 0.01792 0.05321 -0.01089 53 3PY 0.07822 -0.02291 -0.11307 -0.01139 0.00326 54 3PZ 0.00921 -0.01503 -0.02067 -0.02365 -0.03625 55 4XX -0.01273 -0.00461 -0.00931 0.00896 -0.01358 56 4YY 0.00802 -0.00086 0.01691 -0.00282 0.00227 57 4ZZ 0.00361 0.00564 -0.00867 -0.00472 0.01143 58 4XY 0.00132 0.00063 0.00043 0.00087 0.00619 59 4XZ -0.00786 -0.00382 -0.00080 -0.00972 0.01335 60 4YZ 0.00333 -0.00433 0.00466 -0.00250 -0.00595 61 5 H 1S 0.00000 0.00000 0.02460 0.11542 -0.00004 62 2S 0.00000 -0.00001 0.04006 0.20873 -0.00006 63 3PX 0.00000 0.00000 0.00099 -0.00174 0.00000 64 3PY -0.00166 -0.00036 0.00000 0.00000 0.00298 65 3PZ 0.00000 0.00000 -0.00016 -0.00174 0.00000 66 6 H 1S 0.00000 0.00000 -0.02016 -0.08890 0.00003 67 2S 0.00000 0.00000 -0.00911 -0.10492 0.00004 68 3PX 0.00000 0.00000 0.00131 0.00236 0.00000 69 3PY -0.00123 0.00126 0.00000 0.00000 -0.00268 70 3PZ 0.00000 0.00000 0.00111 0.00093 0.00000 71 7 O 1S -0.02600 0.00567 -0.02028 -0.00245 0.00334 72 2S 0.05019 -0.01018 0.03754 0.00773 -0.00983 73 2PX 0.11487 0.07921 0.08706 0.11196 -0.16552 74 2PY 0.37925 -0.05645 0.13099 -0.01005 0.10252 75 2PZ 0.05502 -0.10122 0.00927 -0.25214 0.32044 76 3S 0.08746 -0.03879 0.10203 -0.01309 -0.01164 77 3PX 0.07777 0.06115 0.06251 0.08346 -0.13917 78 3PY 0.25971 -0.03526 0.09210 0.00326 0.07817 79 3PZ 0.03608 -0.07098 0.01152 -0.18143 0.23419 80 4XX 0.00052 -0.00148 -0.00428 -0.00592 0.00065 81 4YY -0.01719 0.00356 -0.00803 0.00091 -0.00647 82 4ZZ 0.00197 0.00164 -0.00078 0.00472 0.00489 83 4XY -0.01093 -0.00236 0.00148 -0.00258 0.00473 84 4XZ -0.00186 0.00264 0.00043 0.00301 -0.00178 85 4YZ -0.00086 0.00367 0.00300 0.00861 -0.01080 86 8 H 1S 0.00287 0.04444 -0.06793 -0.02562 0.10918 87 2S 0.00744 0.06594 -0.08355 -0.02553 0.14301 88 3PX -0.00233 0.00068 0.00062 0.00108 0.00120 89 3PY 0.00052 -0.00081 -0.00408 0.00079 -0.00138 90 3PZ 0.00009 0.00032 -0.00314 -0.00074 0.00140 91 9 H 1S -0.00287 -0.04443 -0.06794 -0.02566 -0.10916 92 2S -0.00744 -0.06592 -0.08355 -0.02558 -0.14298 93 3PX 0.00233 -0.00068 0.00062 0.00108 -0.00120 94 3PY 0.00052 -0.00080 0.00408 -0.00079 -0.00138 95 3PZ -0.00009 -0.00032 -0.00314 -0.00074 -0.00140 96 10 C 1S 0.00217 0.01359 -0.00097 0.00525 0.00647 97 2S -0.00573 -0.04120 0.00562 -0.00522 -0.00897 98 2PX -0.01869 -0.00956 -0.00589 0.29858 0.04151 99 2PY -0.00010 0.02101 0.14211 -0.00436 0.01020 100 2PZ 0.02955 0.21486 0.02783 -0.00354 0.06774 101 3S 0.01342 0.01461 -0.02019 -0.03997 -0.05346 102 3PX -0.01427 -0.00892 -0.00159 0.20280 0.00925 103 3PY 0.00832 0.05593 0.05061 -0.00021 0.01801 104 3PZ -0.00442 0.05308 0.02943 0.00978 0.04494 105 4XX -0.00001 0.00075 0.00038 0.00078 -0.00054 106 4YY 0.00173 0.00099 0.00651 -0.00020 0.00093 107 4ZZ -0.00001 0.00015 -0.00941 0.00212 0.00256 108 4XY 0.00147 0.00058 0.00022 0.01358 -0.00325 109 4XZ 0.00220 0.00258 -0.00028 -0.00031 -0.00365 110 4YZ -0.00186 -0.01769 0.00447 -0.00167 -0.00576 111 11 C 1S -0.00217 -0.01359 -0.00097 0.00524 -0.00647 112 2S 0.00573 0.04120 0.00562 -0.00521 0.00897 113 2PX 0.01868 0.00957 -0.00590 0.29856 -0.04159 114 2PY -0.00009 0.02100 -0.14212 0.00434 0.01021 115 2PZ -0.02956 -0.21486 0.02783 -0.00357 -0.06774 116 3S -0.01342 -0.01460 -0.02020 -0.03995 0.05348 117 3PX 0.01427 0.00893 -0.00159 0.20279 -0.00930 118 3PY 0.00832 0.05592 -0.05061 0.00020 0.01801 119 3PZ 0.00441 -0.05308 0.02943 0.00977 -0.04495 120 4XX 0.00001 -0.00075 0.00038 0.00078 0.00054 121 4YY -0.00173 -0.00099 0.00651 -0.00020 -0.00093 122 4ZZ 0.00001 -0.00015 -0.00941 0.00212 -0.00256 123 4XY 0.00147 0.00058 -0.00022 -0.01358 -0.00325 124 4XZ -0.00220 -0.00258 -0.00028 -0.00031 0.00365 125 4YZ -0.00186 -0.01769 -0.00446 0.00167 -0.00576 126 12 C 1S 0.00395 -0.00408 0.00451 -0.01326 0.01589 127 2S -0.01011 0.00407 -0.01582 0.01899 -0.02866 128 2PX 0.11066 0.11402 -0.02127 0.00169 -0.15706 129 2PY -0.03264 0.00057 0.18717 -0.02476 0.02288 130 2PZ 0.01840 0.23495 0.02313 -0.03859 0.11661 131 3S -0.00338 0.05597 -0.01491 0.11198 -0.12938 132 3PX 0.07010 0.05250 -0.00455 -0.00103 -0.07158 133 3PY -0.03439 -0.02687 0.05962 -0.05916 0.03950 134 3PZ 0.01926 0.09173 0.03058 -0.03522 0.06722 135 4XX 0.00078 -0.00997 -0.00809 0.00060 -0.00237 136 4YY -0.00253 0.00076 0.01737 -0.00101 0.00013 137 4ZZ 0.00106 0.00778 -0.00849 -0.00311 0.00366 138 4XY -0.00210 -0.00334 -0.00044 -0.00337 0.00503 139 4XZ -0.00434 0.00121 0.00134 0.01066 0.00405 140 4YZ -0.00114 -0.00794 0.00268 0.00167 -0.00372 141 13 C 1S -0.00094 0.00796 -0.00569 -0.01125 -0.00120 142 2S -0.00536 -0.01840 0.01109 0.02774 0.00005 143 2PX -0.11690 -0.10104 -0.01242 0.03202 0.07187 144 2PY -0.00619 -0.01298 -0.17423 0.02898 0.00536 145 2PZ 0.03161 -0.18592 -0.02004 0.05159 -0.02289 146 3S 0.02527 -0.05146 0.03321 0.03330 0.03256 147 3PX -0.03905 -0.06605 -0.00730 0.00289 0.05182 148 3PY -0.00992 -0.01012 -0.08038 0.03015 0.00265 149 3PZ 0.01281 -0.08108 -0.01629 0.00089 0.02247 150 4XX 0.00199 -0.00908 -0.00710 0.00378 -0.00541 151 4YY -0.00151 -0.00029 0.00947 0.00106 0.00065 152 4ZZ -0.00185 0.01060 -0.00475 -0.00589 0.00413 153 4XY -0.00729 -0.00582 0.00350 -0.00066 0.00440 154 4XZ -0.00480 0.00064 -0.00035 -0.00157 0.00533 155 4YZ 0.00173 -0.01085 0.00271 0.00015 -0.00101 156 14 C 1S 0.00094 -0.00796 -0.00569 -0.01125 0.00120 157 2S 0.00536 0.01840 0.01109 0.02774 -0.00006 158 2PX 0.11690 0.10104 -0.01241 0.03199 -0.07187 159 2PY -0.00621 -0.01298 0.17424 -0.02899 0.00536 160 2PZ -0.03162 0.18592 -0.02003 0.05161 0.02288 161 3S -0.02527 0.05146 0.03321 0.03330 -0.03256 162 3PX 0.03905 0.06605 -0.00730 0.00287 -0.05181 163 3PY -0.00993 -0.01012 0.08038 -0.03015 0.00266 164 3PZ -0.01281 0.08108 -0.01629 0.00088 -0.02246 165 4XX -0.00199 0.00907 -0.00710 0.00379 0.00541 166 4YY 0.00151 0.00029 0.00947 0.00106 -0.00065 167 4ZZ 0.00185 -0.01060 -0.00475 -0.00589 -0.00413 168 4XY -0.00729 -0.00582 -0.00349 0.00066 0.00440 169 4XZ 0.00480 -0.00064 -0.00035 -0.00157 -0.00533 170 4YZ 0.00173 -0.01085 -0.00271 -0.00015 -0.00101 171 15 C 1S -0.00395 0.00408 0.00451 -0.01326 -0.01588 172 2S 0.01011 -0.00407 -0.01582 0.01900 0.02865 173 2PX -0.11067 -0.11402 -0.02127 0.00176 0.15705 174 2PY -0.03263 0.00058 -0.18716 0.02478 0.02288 175 2PZ -0.01840 -0.23495 0.02312 -0.03864 -0.11660 176 3S 0.00338 -0.05597 -0.01490 0.11202 0.12932 177 3PX -0.07010 -0.05250 -0.00455 -0.00100 0.07158 178 3PY -0.03438 -0.02687 -0.05961 0.05918 0.03948 179 3PZ -0.01925 -0.09173 0.03058 -0.03525 -0.06721 180 4XX -0.00078 0.00997 -0.00809 0.00060 0.00237 181 4YY 0.00253 -0.00076 0.01737 -0.00101 -0.00013 182 4ZZ -0.00106 -0.00778 -0.00849 -0.00311 -0.00366 183 4XY -0.00210 -0.00334 0.00044 0.00337 0.00503 184 4XZ 0.00434 -0.00121 0.00134 0.01066 -0.00405 185 4YZ -0.00114 -0.00794 -0.00268 -0.00167 -0.00372 186 16 H 1S -0.02564 0.01171 0.14944 -0.00568 0.00129 187 2S -0.00607 0.01451 0.18026 0.00104 0.01377 188 3PX 0.00263 0.00199 -0.00087 -0.00028 -0.00264 189 3PY 0.00029 -0.00068 -0.00332 -0.00038 0.00006 190 3PZ -0.00001 0.00442 0.00030 -0.00047 0.00198 191 17 H 1S -0.01592 -0.11980 -0.04879 0.01094 -0.04273 192 2S -0.02220 -0.15618 -0.06040 0.01323 -0.05389 193 3PX 0.00049 0.00081 0.00000 0.00769 -0.00120 194 3PY 0.00031 0.00278 -0.00139 -0.00020 0.00090 195 3PZ 0.00003 0.00073 0.00161 -0.00053 0.00029 196 18 H 1S 0.01592 0.11979 -0.04879 0.01096 0.04273 197 2S 0.02220 0.15617 -0.06040 0.01325 0.05389 198 3PX -0.00049 -0.00081 0.00000 0.00769 0.00120 199 3PY 0.00031 0.00278 0.00139 0.00020 0.00090 200 3PZ -0.00003 -0.00073 0.00161 -0.00053 -0.00029 201 19 H 1S 0.02564 -0.01170 0.14943 -0.00569 -0.00130 202 2S 0.00607 -0.01450 0.18024 0.00102 -0.01378 203 3PX -0.00263 -0.00199 -0.00087 -0.00027 0.00264 204 3PY 0.00029 -0.00068 0.00332 0.00038 0.00006 205 3PZ 0.00001 -0.00442 0.00030 -0.00047 -0.00198 206 20 H 1S -0.08023 0.02594 -0.04317 0.02083 0.05974 207 2S -0.08753 0.03222 -0.04746 0.00800 0.07613 208 3PX -0.00080 0.00272 -0.00145 0.00092 0.00041 209 3PY -0.00112 0.00027 0.00253 -0.00027 0.00102 210 3PZ 0.00180 0.00344 0.00098 -0.00017 -0.00082 211 21 H 1S 0.02042 -0.13269 -0.03140 -0.02560 -0.02710 212 2S 0.02081 -0.15552 -0.04372 -0.06053 -0.05285 213 3PX 0.00285 0.00152 -0.00037 0.00053 -0.00183 214 3PY 0.00020 -0.00183 0.00313 -0.00148 -0.00035 215 3PZ 0.00009 -0.00214 -0.00153 0.00047 -0.00010 216 22 H 1S 0.08023 -0.02594 -0.04318 0.02080 -0.05974 217 2S 0.08753 -0.03221 -0.04747 0.00796 -0.07613 218 3PX 0.00080 -0.00272 -0.00145 0.00092 -0.00041 219 3PY -0.00112 0.00027 -0.00253 0.00027 0.00102 220 3PZ -0.00180 -0.00344 0.00098 -0.00017 0.00082 221 23 H 1S -0.02041 0.13269 -0.03140 -0.02559 0.02711 222 2S -0.02080 0.15552 -0.04372 -0.06050 0.05287 223 3PX -0.00285 -0.00152 -0.00037 0.00053 0.00183 224 3PY 0.00021 -0.00183 -0.00313 0.00148 -0.00035 225 3PZ -0.00009 0.00214 -0.00153 0.00047 0.00010 41 42 43 44 45 O V V V V Eigenvalues -- -0.23233 0.01655 0.07617 0.09720 0.11681 1 1 C 1S 0.00885 -0.02339 0.03653 0.01284 -0.00484 2 2S -0.02354 0.04238 -0.06512 -0.05138 0.00262 3 2PX 0.08405 -0.07391 -0.00495 -0.12144 0.03657 4 2PY 0.03707 -0.04368 0.04803 -0.00960 -0.02177 5 2PZ -0.09005 0.06411 0.13152 -0.13877 -0.09145 6 3S -0.03243 0.23891 -0.47845 0.10317 0.16836 7 3PX 0.00168 -0.12569 -0.01765 -0.36864 0.12194 8 3PY 0.03298 -0.08664 0.12787 -0.01194 -0.13545 9 3PZ -0.01728 0.09697 0.33012 -0.26800 -0.22254 10 4XX -0.01023 0.00146 0.00295 0.01906 0.00139 11 4YY -0.00036 0.00066 -0.00086 -0.01058 -0.00043 12 4ZZ 0.01167 -0.00743 0.00561 -0.01369 -0.00061 13 4XY 0.00041 0.00310 -0.00540 -0.01342 -0.00285 14 4XZ 0.01201 -0.00016 0.00269 0.01206 -0.00482 15 4YZ -0.00183 -0.00345 0.00870 -0.01067 0.00239 16 2 O 1S 0.00128 -0.00249 -0.00125 -0.03324 0.00312 17 2S -0.00609 0.01356 -0.00478 0.05559 0.00172 18 2PX -0.12013 0.00002 -0.01092 -0.15737 -0.01553 19 2PY -0.03157 -0.00141 -0.00269 0.05136 0.00588 20 2PZ 0.25186 0.01580 -0.03940 -0.04852 0.04117 21 3S 0.01165 0.00599 0.01828 0.37420 -0.05591 22 3PX -0.09360 0.02787 -0.02072 -0.22808 0.00493 23 3PY -0.02604 0.01364 -0.03719 0.10180 0.01700 24 3PZ 0.19431 0.00138 -0.06034 -0.06649 0.07131 25 4XX 0.00395 0.00475 -0.00486 -0.01062 -0.00004 26 4YY -0.00440 0.00422 -0.00339 -0.00357 0.00519 27 4ZZ -0.00173 -0.00117 -0.00314 -0.01122 0.00364 28 4XY -0.00366 0.00151 -0.00242 -0.00107 0.00180 29 4XZ -0.00400 0.00269 -0.00480 0.00170 0.00325 30 4YZ 0.00676 0.00158 0.00062 -0.00106 0.00101 31 3 C 1S 0.00868 0.00000 0.01510 0.00150 -0.01059 32 2S -0.02064 0.00000 -0.02835 0.00771 0.03685 33 2PX 0.09407 0.00000 -0.02738 0.00573 0.01582 34 2PY 0.00000 -0.01263 0.00000 0.00001 0.00000 35 2PZ -0.13047 -0.00001 -0.02124 0.00648 -0.00570 36 3S -0.04521 0.00000 -0.18234 -0.04449 0.07065 37 3PX -0.00958 -0.00001 -0.08646 -0.00999 0.08747 38 3PY 0.00000 0.04765 0.00001 0.00001 0.00000 39 3PZ -0.00952 -0.00001 -0.11724 0.04292 0.00243 40 4XX 0.02033 0.00000 0.00848 0.00562 -0.00109 41 4YY 0.00717 0.00000 -0.00156 -0.00967 0.00172 42 4ZZ -0.02557 0.00000 0.00272 0.00297 -0.00275 43 4XY 0.00000 -0.00200 0.00000 0.00000 0.00000 44 4XZ -0.00644 0.00000 -0.00087 0.00418 0.00161 45 4YZ 0.00000 0.00019 0.00000 0.00000 0.00000 46 4 C 1S 0.00884 0.02339 0.03653 0.01283 -0.00484 47 2S -0.02353 -0.04238 -0.06512 -0.05138 0.00262 48 2PX 0.08403 0.07390 -0.00495 -0.12143 0.03656 49 2PY -0.03706 -0.04367 -0.04805 0.00961 0.02178 50 2PZ -0.09002 -0.06410 0.13153 -0.13878 -0.09144 51 3S -0.03242 -0.23892 -0.47844 0.10323 0.16834 52 3PX 0.00167 0.12567 -0.01764 -0.36864 0.12192 53 3PY -0.03298 -0.08663 -0.12791 0.01199 0.13549 54 3PZ -0.01727 -0.09696 0.33014 -0.26803 -0.22253 55 4XX -0.01023 -0.00146 0.00295 0.01906 0.00139 56 4YY -0.00036 -0.00066 -0.00086 -0.01058 -0.00043 57 4ZZ 0.01167 0.00743 0.00561 -0.01369 -0.00062 58 4XY -0.00041 0.00310 0.00541 0.01342 0.00285 59 4XZ 0.01201 0.00016 0.00269 0.01206 -0.00482 60 4YZ 0.00183 -0.00345 -0.00870 0.01067 -0.00239 61 5 H 1S -0.14416 0.00000 0.00954 0.00999 -0.01407 62 2S -0.16976 0.00001 0.20284 -0.00624 -0.02815 63 3PX -0.00185 0.00000 -0.00152 0.00155 0.00161 64 3PY 0.00000 0.00261 0.00000 0.00000 0.00000 65 3PZ 0.00303 0.00000 -0.00057 0.00056 -0.00153 66 6 H 1S 0.11746 0.00000 0.01599 0.03444 -0.00566 67 2S 0.17981 0.00001 0.16344 0.08412 -0.14856 68 3PX -0.00227 0.00000 0.00160 0.00023 -0.00058 69 3PY 0.00000 -0.00131 0.00000 0.00000 0.00000 70 3PZ -0.00084 0.00000 -0.00072 0.00178 0.00064 71 7 O 1S 0.00128 0.00250 -0.00125 -0.03324 0.00312 72 2S -0.00609 -0.01357 -0.00478 0.05558 0.00172 73 2PX -0.12010 -0.00002 -0.01092 -0.15737 -0.01553 74 2PY 0.03153 -0.00141 0.00269 -0.05135 -0.00589 75 2PZ 0.25182 -0.01581 -0.03940 -0.04853 0.04117 76 3S 0.01165 -0.00600 0.01826 0.37418 -0.05590 77 3PX -0.09358 -0.02787 -0.02071 -0.22808 0.00492 78 3PY 0.02602 0.01365 0.03720 -0.10178 -0.01701 79 3PZ 0.19428 -0.00139 -0.06034 -0.06650 0.07130 80 4XX 0.00395 -0.00475 -0.00486 -0.01062 -0.00004 81 4YY -0.00440 -0.00422 -0.00339 -0.00357 0.00519 82 4ZZ -0.00173 0.00118 -0.00314 -0.01122 0.00364 83 4XY 0.00366 0.00151 0.00242 0.00107 -0.00180 84 4XZ -0.00400 -0.00269 -0.00480 0.00170 0.00325 85 4YZ -0.00676 0.00157 -0.00062 0.00107 -0.00101 86 8 H 1S 0.05635 0.03079 0.02563 -0.04749 0.00411 87 2S 0.09337 0.09986 0.70647 -0.44176 -0.34054 88 3PX 0.00111 0.00201 -0.00342 -0.00621 0.00441 89 3PY -0.00278 -0.00036 0.00078 -0.00365 0.00066 90 3PZ -0.00065 -0.00140 -0.00206 0.00141 -0.00004 91 9 H 1S 0.05637 -0.03079 0.02563 -0.04749 0.00412 92 2S 0.09339 -0.09984 0.70645 -0.44171 -0.34054 93 3PX 0.00111 -0.00201 -0.00342 -0.00621 0.00441 94 3PY 0.00278 -0.00036 -0.00078 0.00365 -0.00066 95 3PZ -0.00065 0.00140 -0.00206 0.00141 -0.00004 96 10 C 1S -0.00333 -0.00015 0.02709 -0.01823 0.04175 97 2S 0.00192 0.00172 -0.07088 0.03366 -0.03887 98 2PX 0.24413 -0.40500 0.00474 0.03730 -0.02355 99 2PY 0.00509 -0.00178 0.03464 -0.01048 0.10949 100 2PZ -0.02575 0.02646 -0.03031 -0.04515 -0.15778 101 3S 0.02458 -0.00445 -0.19540 0.16706 -0.81075 102 3PX 0.18537 -0.55474 -0.01373 0.02813 -0.02056 103 3PY 0.00489 -0.00802 0.05813 -0.07645 0.27664 104 3PZ -0.03219 0.03806 -0.10268 -0.06113 -0.30082 105 4XX 0.00032 0.00011 0.00455 -0.00335 -0.00444 106 4YY 0.00003 0.00022 -0.00438 0.00353 0.00287 107 4ZZ -0.00225 0.00002 0.00380 -0.00612 0.01275 108 4XY 0.01175 0.02179 0.00011 0.00321 -0.00216 109 4XZ 0.00235 0.00016 -0.00024 0.00179 0.00097 110 4YZ -0.00029 -0.00139 -0.00933 -0.00179 -0.01878 111 11 C 1S -0.00333 0.00015 0.02709 -0.01823 0.04175 112 2S 0.00192 -0.00172 -0.07089 0.03366 -0.03886 113 2PX 0.24414 0.40500 0.00473 0.03730 -0.02355 114 2PY -0.00511 -0.00181 -0.03464 0.01048 -0.10948 115 2PZ -0.02573 -0.02646 -0.03030 -0.04515 -0.15779 116 3S 0.02457 0.00448 -0.19542 0.16706 -0.81073 117 3PX 0.18538 0.55474 -0.01376 0.02814 -0.02056 118 3PY -0.00490 -0.00806 -0.05812 0.07645 -0.27661 119 3PZ -0.03218 -0.03806 -0.10268 -0.06112 -0.30083 120 4XX 0.00032 -0.00011 0.00455 -0.00335 -0.00444 121 4YY 0.00003 -0.00023 -0.00438 0.00353 0.00286 122 4ZZ -0.00225 -0.00002 0.00380 -0.00612 0.01275 123 4XY -0.01174 0.02179 -0.00011 -0.00321 0.00216 124 4XZ 0.00235 -0.00016 -0.00024 0.00179 0.00097 125 4YZ 0.00029 -0.00139 0.00933 0.00179 0.01878 126 12 C 1S 0.01301 -0.00215 0.03702 0.01657 0.00519 127 2S -0.01994 -0.00182 -0.05812 -0.01912 -0.01838 128 2PX -0.11513 -0.00884 0.00869 -0.01818 -0.01762 129 2PY 0.02119 -0.00010 -0.07618 -0.01238 -0.11921 130 2PZ 0.03798 -0.00190 0.00857 -0.01708 -0.04272 131 3S -0.11471 0.05832 -0.49080 -0.28623 -0.07999 132 3PX -0.04054 0.12878 -0.01861 -0.10324 -0.02540 133 3PY 0.05297 -0.01465 -0.15719 0.01447 -0.44968 134 3PZ 0.04692 -0.02657 -0.04586 0.05604 0.00033 135 4XX 0.00337 0.00438 0.00064 -0.01521 -0.00814 136 4YY 0.00051 -0.00054 0.01456 0.00565 0.01366 137 4ZZ -0.00091 -0.00423 -0.00712 0.01340 -0.00541 138 4XY 0.00196 -0.00131 -0.00058 -0.00033 -0.00011 139 4XZ 0.01329 0.02537 -0.00051 0.00107 0.00089 140 4YZ -0.00118 0.00034 -0.00098 0.00834 -0.00626 141 13 C 1S -0.01748 -0.02943 0.04492 0.04222 -0.01262 142 2S 0.03562 0.04888 -0.06144 -0.07395 0.01425 143 2PX 0.08173 0.06910 0.06003 0.08501 -0.06852 144 2PY 0.01693 0.04571 -0.06108 -0.04226 0.03020 145 2PZ 0.05511 0.05752 0.10003 -0.11241 -0.08031 146 3S 0.12075 0.30014 -0.67678 -0.53883 0.30650 147 3PX 0.06081 0.05785 0.18929 0.30958 -0.22208 148 3PY 0.03246 0.08656 -0.17681 -0.16961 0.17851 149 3PZ 0.03700 0.05633 0.23755 -0.31935 -0.24377 150 4XX -0.00059 0.00155 0.00149 0.01590 0.00324 151 4YY 0.00223 -0.00039 0.00149 -0.00392 0.00025 152 4ZZ -0.00301 -0.00881 0.00883 -0.00271 -0.00589 153 4XY -0.00011 0.00339 -0.00565 -0.00811 -0.00263 154 4XZ 0.00176 -0.00114 -0.00283 -0.01160 0.00722 155 4YZ 0.00136 0.00314 -0.00633 0.00870 -0.00237 156 14 C 1S -0.01748 0.02943 0.04491 0.04222 -0.01262 157 2S 0.03562 -0.04888 -0.06143 -0.07396 0.01425 158 2PX 0.08174 -0.06909 0.06004 0.08502 -0.06853 159 2PY -0.01694 0.04572 0.06107 0.04225 -0.03018 160 2PZ 0.05510 -0.05752 0.10003 -0.11240 -0.08031 161 3S 0.12075 -0.30016 -0.67672 -0.53889 0.30649 162 3PX 0.06081 -0.05783 0.18930 0.30958 -0.22210 163 3PY -0.03246 0.08657 0.17678 0.16957 -0.17848 164 3PZ 0.03700 -0.05632 0.23755 -0.31932 -0.24377 165 4XX -0.00059 -0.00155 0.00149 0.01590 0.00324 166 4YY 0.00223 0.00039 0.00149 -0.00392 0.00025 167 4ZZ -0.00300 0.00881 0.00883 -0.00271 -0.00589 168 4XY 0.00011 0.00339 0.00565 0.00811 0.00263 169 4XZ 0.00176 0.00114 -0.00283 -0.01160 0.00722 170 4YZ -0.00136 0.00314 0.00633 -0.00870 0.00236 171 15 C 1S 0.01301 0.00215 0.03702 0.01657 0.00519 172 2S -0.01994 0.00181 -0.05812 -0.01912 -0.01838 173 2PX -0.11515 0.00882 0.00869 -0.01819 -0.01761 174 2PY -0.02119 -0.00011 0.07617 0.01238 0.11921 175 2PZ 0.03800 0.00191 0.00858 -0.01708 -0.04271 176 3S -0.11472 -0.05835 -0.49079 -0.28622 -0.07998 177 3PX -0.04056 -0.12879 -0.01859 -0.10325 -0.02537 178 3PY -0.05297 -0.01464 0.15717 -0.01445 0.44967 179 3PZ 0.04693 0.02657 -0.04584 0.05602 0.00035 180 4XX 0.00337 -0.00438 0.00064 -0.01521 -0.00814 181 4YY 0.00051 0.00055 0.01456 0.00565 0.01366 182 4ZZ -0.00091 0.00423 -0.00712 0.01340 -0.00541 183 4XY -0.00196 -0.00131 0.00058 0.00033 0.00011 184 4XZ 0.01329 -0.02537 -0.00051 0.00107 0.00089 185 4YZ 0.00118 0.00034 0.00099 -0.00834 0.00626 186 16 H 1S 0.00209 -0.00011 0.04203 0.02067 0.04386 187 2S 0.00071 -0.00195 0.53890 0.16105 0.61251 188 3PX -0.00234 -0.00041 0.00004 -0.00175 -0.00036 189 3PY 0.00039 -0.00014 0.00248 0.00125 0.00141 190 3PZ 0.00035 0.00022 0.00004 0.00216 -0.00222 191 17 H 1S -0.00675 0.00243 0.01895 -0.01599 0.07270 192 2S -0.00844 0.00355 0.33314 -0.07614 1.01817 193 3PX 0.00613 0.01630 0.00049 0.00113 -0.00027 194 3PY 0.00001 -0.00011 0.00117 0.00252 0.00321 195 3PZ -0.00059 -0.00120 0.00232 -0.00228 0.00415 196 18 H 1S -0.00676 -0.00244 0.01895 -0.01599 0.07270 197 2S -0.00845 -0.00357 0.33312 -0.07613 1.01820 198 3PX 0.00613 -0.01630 0.00049 0.00113 -0.00027 199 3PY -0.00001 -0.00011 -0.00117 -0.00252 -0.00321 200 3PZ -0.00059 0.00120 0.00232 -0.00228 0.00415 201 19 H 1S 0.00209 0.00012 0.04203 0.02067 0.04386 202 2S 0.00071 0.00198 0.53886 0.16105 0.61251 203 3PX -0.00234 0.00041 0.00004 -0.00175 -0.00036 204 3PY -0.00039 -0.00015 -0.00248 -0.00125 -0.00141 205 3PZ 0.00035 -0.00022 0.00005 0.00216 -0.00222 206 20 H 1S -0.01002 -0.00596 0.01298 0.07215 -0.00862 207 2S -0.04282 0.11120 0.37021 0.91164 -0.20247 208 3PX 0.00099 -0.00017 0.00028 -0.00395 -0.00191 209 3PY -0.00105 0.00019 0.00081 -0.00023 -0.00102 210 3PZ 0.00086 0.00117 0.00320 0.00120 -0.00452 211 21 H 1S -0.01907 0.03725 0.02644 -0.04477 -0.01380 212 2S -0.03247 0.14332 0.68240 -0.17051 -0.45797 213 3PX 0.00206 -0.00239 0.00382 0.00288 -0.00543 214 3PY -0.00061 0.00052 -0.00047 0.00283 -0.00133 215 3PZ 0.00023 -0.00130 -0.00332 -0.00144 0.00114 216 22 H 1S -0.01001 0.00595 0.01298 0.07215 -0.00862 217 2S -0.04281 -0.11119 0.37024 0.91165 -0.20248 218 3PX 0.00099 0.00017 0.00028 -0.00395 -0.00191 219 3PY 0.00105 0.00019 -0.00081 0.00023 0.00102 220 3PZ 0.00086 -0.00117 0.00320 0.00120 -0.00452 221 23 H 1S -0.01908 -0.03725 0.02644 -0.04477 -0.01380 222 2S -0.03248 -0.14331 0.68243 -0.17054 -0.45799 223 3PX 0.00206 0.00239 0.00382 0.00288 -0.00543 224 3PY 0.00061 0.00052 0.00047 -0.00283 0.00133 225 3PZ 0.00023 0.00130 -0.00332 -0.00144 0.00114 46 47 48 49 50 V V V V V Eigenvalues -- 0.12600 0.13927 0.14513 0.14535 0.16164 1 1 C 1S -0.02604 -0.01353 -0.01647 0.00910 -0.04181 2 2S 0.06183 0.03804 0.03084 0.02064 0.04895 3 2PX 0.14728 0.07098 -0.11234 0.09540 -0.03467 4 2PY -0.18246 -0.00724 -0.02403 -0.03529 0.09288 5 2PZ 0.00902 0.00650 -0.11821 0.12989 -0.10873 6 3S 0.22228 0.08939 0.28796 -0.46611 0.76337 7 3PX 0.23235 0.06281 -0.31750 0.22234 -0.10573 8 3PY -0.33298 -0.02330 -0.06578 -0.28428 0.22624 9 3PZ -0.20563 0.00347 -0.26940 0.35290 -0.42315 10 4XX -0.01208 -0.00535 0.00470 0.00092 0.00068 11 4YY 0.01232 0.00427 -0.00155 0.00437 -0.01345 12 4ZZ -0.00422 -0.00442 -0.01102 0.00007 0.00559 13 4XY -0.00490 0.00183 -0.00338 -0.00574 -0.00089 14 4XZ -0.00596 -0.00569 0.00522 -0.00432 -0.00353 15 4YZ -0.00158 -0.00138 -0.00736 -0.00241 0.00329 16 2 O 1S 0.06496 0.00821 -0.02919 0.04664 -0.01084 17 2S -0.09815 0.00394 0.04377 -0.07044 0.01416 18 2PX -0.00258 0.02140 -0.08693 -0.01891 0.01578 19 2PY -0.07743 -0.00964 0.04612 -0.03829 -0.00364 20 2PZ -0.05589 -0.00356 -0.00882 -0.06726 0.03521 21 3S -0.73560 -0.10919 0.36710 -0.56774 0.14224 22 3PX -0.02935 -0.02747 -0.14836 -0.02009 0.00091 23 3PY -0.16666 0.00246 0.13750 -0.12600 -0.00106 24 3PZ -0.08364 -0.03164 0.00241 -0.12369 0.07319 25 4XX 0.03318 0.01430 -0.00574 0.01762 -0.00503 26 4YY 0.01022 0.00836 -0.00404 0.00885 -0.00369 27 4ZZ 0.02179 0.00661 -0.01258 0.01473 -0.00396 28 4XY 0.00574 0.00329 -0.00064 0.00125 -0.00319 29 4XZ 0.01039 0.01238 0.00488 0.00438 -0.00138 30 4YZ -0.00016 0.00047 -0.00100 -0.00228 -0.00197 31 3 C 1S 0.00000 -0.11188 0.01691 -0.00008 -0.00001 32 2S 0.00000 0.17566 -0.00561 0.00002 0.00001 33 2PX -0.00001 0.24543 0.04269 -0.00021 -0.00003 34 2PY -0.33334 -0.00001 -0.00112 -0.23058 0.07646 35 2PZ -0.00002 0.14613 -0.03498 0.00015 0.00002 36 3S 0.00001 1.77747 -0.30159 0.00145 0.00010 37 3PX -0.00002 0.66710 0.14052 -0.00071 -0.00009 38 3PY -0.76310 -0.00004 -0.00287 -0.59162 0.13344 39 3PZ -0.00003 0.42376 -0.03804 0.00014 0.00006 40 4XX 0.00000 -0.01695 0.00033 0.00000 0.00000 41 4YY 0.00000 -0.00081 -0.00298 0.00002 0.00000 42 4ZZ 0.00000 -0.01438 0.00254 -0.00001 0.00000 43 4XY -0.02208 0.00000 -0.00006 -0.01312 0.00410 44 4XZ 0.00000 0.00672 0.00297 -0.00002 0.00000 45 4YZ -0.01221 0.00000 -0.00003 -0.00706 0.00264 46 4 C 1S 0.02603 -0.01353 -0.01655 -0.00895 0.04181 47 2S -0.06183 0.03804 0.03063 -0.02092 -0.04895 48 2PX -0.14731 0.07098 -0.11326 -0.09430 0.03460 49 2PY -0.18245 0.00723 0.02370 -0.03550 0.09287 50 2PZ -0.00903 0.00650 -0.11947 -0.12874 0.10876 51 3S -0.22223 0.08937 0.29240 0.46342 -0.76327 52 3PX -0.23240 0.06281 -0.31962 -0.21924 0.10556 53 3PY -0.33296 0.02328 0.06305 -0.28484 0.22625 54 3PZ 0.20562 0.00350 -0.27278 -0.35029 0.42326 55 4XX 0.01209 -0.00535 0.00470 -0.00097 -0.00068 56 4YY -0.01232 0.00427 -0.00159 -0.00435 0.01345 57 4ZZ 0.00422 -0.00442 -0.01102 0.00004 -0.00559 58 4XY -0.00490 -0.00183 0.00333 -0.00577 -0.00088 59 4XZ 0.00596 -0.00569 0.00526 0.00427 0.00354 60 4YZ -0.00158 0.00138 0.00734 -0.00248 0.00328 61 5 H 1S 0.00000 -0.05158 0.01216 -0.00006 0.00000 62 2S 0.00000 -1.20629 0.24790 -0.00117 -0.00013 63 3PX 0.00000 0.00703 0.00130 -0.00001 0.00000 64 3PY -0.01086 0.00000 -0.00004 -0.00781 0.00277 65 3PZ 0.00000 -0.00415 0.00115 -0.00001 0.00000 66 6 H 1S 0.00000 -0.06610 0.01317 -0.00006 0.00001 67 2S 0.00002 -1.48889 -0.03559 0.00019 0.00008 68 3PX 0.00000 -0.00472 -0.00012 0.00000 0.00000 69 3PY -0.01353 0.00000 -0.00005 -0.00999 0.00371 70 3PZ 0.00000 0.00719 0.00111 -0.00001 0.00000 71 7 O 1S -0.06496 0.00821 -0.02964 -0.04635 0.01084 72 2S 0.09815 0.00395 0.04445 0.07000 -0.01415 73 2PX 0.00256 0.02140 -0.08674 0.01977 -0.01581 74 2PY -0.07743 0.00964 -0.04649 -0.03784 -0.00362 75 2PZ 0.05587 -0.00356 -0.00817 0.06734 -0.03527 76 3S 0.73561 -0.10917 0.37259 0.56407 -0.14224 77 3PX 0.02933 -0.02746 -0.14816 0.02156 -0.00094 78 3PY -0.16667 -0.00246 -0.13871 -0.12465 -0.00103 79 3PZ 0.08361 -0.03164 0.00359 0.12366 -0.07328 80 4XX -0.03318 0.01430 -0.00591 -0.01757 0.00503 81 4YY -0.01022 0.00836 -0.00413 -0.00881 0.00369 82 4ZZ -0.02179 0.00661 -0.01272 -0.01460 0.00396 83 4XY 0.00574 -0.00330 0.00065 0.00125 -0.00319 84 4XZ -0.01039 0.01238 0.00484 -0.00443 0.00138 85 4YZ -0.00016 -0.00047 0.00098 -0.00229 -0.00197 86 8 H 1S 0.03761 -0.01212 -0.03578 0.01602 -0.01498 87 2S 0.48834 -0.07620 -0.56611 -0.39691 0.55063 88 3PX -0.00818 0.00196 -0.00651 -0.00288 -0.00316 89 3PY -0.00485 0.00102 -0.00150 -0.00234 0.00552 90 3PZ -0.00201 0.00142 0.00307 -0.00063 0.00219 91 9 H 1S -0.03760 -0.01213 -0.03594 -0.01568 0.01499 92 2S -0.48835 -0.07625 -0.56228 0.40231 -0.55062 93 3PX 0.00818 0.00196 -0.00648 0.00295 0.00315 94 3PY -0.00485 -0.00102 0.00147 -0.00235 0.00552 95 3PZ 0.00201 0.00142 0.00308 0.00060 -0.00219 96 10 C 1S -0.00071 -0.00462 0.01253 0.02872 0.06378 97 2S 0.00105 0.03662 -0.01021 -0.04541 -0.09957 98 2PX -0.03949 0.08108 0.04490 -0.00307 -0.02779 99 2PY -0.01541 0.00110 0.02284 0.06919 0.06452 100 2PZ 0.02900 0.03250 -0.01788 -0.05222 -0.05877 101 3S 0.07230 0.04837 -0.24757 -0.54591 -1.01578 102 3PX -0.04148 0.01820 0.10933 -0.02774 -0.05026 103 3PY 0.09395 -0.05263 0.12672 -0.07565 0.16314 104 3PZ 0.13378 0.04040 -0.02805 -0.27912 -0.38416 105 4XX 0.00080 -0.00655 0.00023 0.00417 -0.00021 106 4YY 0.00328 0.00471 -0.00018 -0.00589 0.00595 107 4ZZ -0.00290 0.00695 0.00358 0.00383 0.00251 108 4XY 0.00175 0.00218 0.00354 -0.00058 0.00121 109 4XZ 0.00138 -0.00017 0.01330 0.00013 0.00059 110 4YZ -0.00011 -0.00097 0.00002 0.00087 0.00088 111 11 C 1S 0.00070 -0.00462 0.01224 -0.02885 -0.06379 112 2S -0.00105 0.03662 -0.00977 0.04550 0.09960 113 2PX 0.03949 0.08109 0.04492 0.00264 0.02779 114 2PY -0.01541 -0.00111 -0.02216 0.06941 0.06455 115 2PZ -0.02900 0.03250 -0.01738 0.05238 0.05878 116 3S -0.07225 0.04839 -0.24222 0.54838 1.01606 117 3PX 0.04150 0.01821 0.10959 0.02667 0.05028 118 3PY 0.09398 0.05261 -0.12744 -0.07440 0.16327 119 3PZ -0.13376 0.04039 -0.02534 0.27934 0.38415 120 4XX -0.00080 -0.00655 0.00019 -0.00417 0.00021 121 4YY -0.00328 0.00471 -0.00012 0.00589 -0.00595 122 4ZZ 0.00290 0.00695 0.00354 -0.00387 -0.00251 123 4XY 0.00175 -0.00218 -0.00354 -0.00054 0.00121 124 4XZ -0.00138 -0.00017 0.01329 -0.00026 -0.00059 125 4YZ -0.00011 0.00097 -0.00001 0.00087 0.00088 126 12 C 1S 0.00763 0.00880 -0.02979 -0.03059 0.00169 127 2S 0.00320 -0.00905 0.03606 0.03099 -0.02824 128 2PX 0.01359 0.02579 -0.09907 0.00611 -0.00616 129 2PY -0.10118 -0.02545 0.01624 0.18794 0.09122 130 2PZ -0.02760 0.01750 0.00081 -0.02940 -0.05560 131 3S -0.35426 -0.13274 0.45897 0.69323 0.18144 132 3PX -0.09586 0.02585 -0.27650 0.04643 -0.09497 133 3PY -0.25448 -0.09713 0.10331 0.63501 0.15801 134 3PZ -0.12329 -0.01237 0.00487 0.06777 -0.34847 135 4XX -0.00989 0.00329 -0.00537 -0.01176 0.00370 136 4YY 0.00593 0.00200 0.00141 -0.00029 -0.01138 137 4ZZ 0.00501 -0.00280 -0.00154 0.00599 0.00469 138 4XY -0.00615 0.00265 0.00329 -0.00275 -0.00208 139 4XZ 0.00235 0.00288 -0.00997 0.00011 0.00131 140 4YZ 0.00327 0.00034 -0.00224 0.00115 -0.01274 141 13 C 1S 0.05048 0.01210 0.04128 -0.02191 0.06841 142 2S -0.05124 -0.00208 -0.05703 -0.00519 -0.06731 143 2PX 0.01378 0.05339 -0.13600 -0.07356 0.04803 144 2PY -0.05076 -0.01999 -0.04294 0.03272 0.08472 145 2PZ 0.02346 0.05395 0.17026 -0.07464 0.07928 146 3S -0.86807 -0.24775 -0.61263 0.64645 -1.23619 147 3PX 0.13945 0.07349 -0.38711 -0.13214 0.07382 148 3PY 0.03567 -0.04850 -0.22179 -0.12800 0.30438 149 3PZ 0.03428 0.11071 0.40048 -0.21459 0.30346 150 4XX 0.00950 -0.00025 0.00320 -0.00035 -0.00221 151 4YY 0.00300 0.00314 -0.00395 -0.00013 0.01649 152 4ZZ 0.00079 0.00531 0.00902 -0.00550 -0.00065 153 4XY -0.00135 -0.00455 0.00907 -0.00001 0.00341 154 4XZ -0.00370 -0.00113 0.00850 -0.00316 -0.00465 155 4YZ 0.00015 -0.00393 -0.00621 -0.00119 0.00221 156 14 C 1S -0.05048 0.01210 0.04148 0.02151 -0.06842 157 2S 0.05124 -0.00208 -0.05697 0.00574 0.06732 158 2PX -0.01380 0.05339 -0.13528 0.07490 -0.04805 159 2PY -0.05075 0.01999 0.04326 0.03230 0.08471 160 2PZ -0.02348 0.05395 0.17098 0.07300 -0.07927 161 3S 0.86809 -0.24776 -0.61882 -0.64049 1.23651 162 3PX -0.13947 0.07350 -0.38580 0.13594 -0.07383 163 3PY 0.03567 0.04848 0.22054 -0.13016 0.30427 164 3PZ -0.03433 0.11070 0.40255 0.21074 -0.30343 165 4XX -0.00950 -0.00025 0.00320 0.00031 0.00221 166 4YY -0.00300 0.00314 -0.00395 0.00017 -0.01649 167 4ZZ -0.00079 0.00531 0.00907 0.00542 0.00064 168 4XY -0.00135 0.00455 -0.00907 0.00008 0.00341 169 4XZ 0.00370 -0.00113 0.00853 0.00307 0.00464 170 4YZ 0.00015 0.00393 0.00619 -0.00125 0.00221 171 15 C 1S -0.00763 0.00880 -0.02949 0.03089 -0.00166 172 2S -0.00321 -0.00906 0.03575 -0.03136 0.02820 173 2PX -0.01362 0.02579 -0.09913 -0.00514 0.00615 174 2PY -0.10117 0.02545 -0.01441 0.18808 0.09124 175 2PZ 0.02760 0.01750 0.00111 0.02940 0.05561 176 3S 0.35417 -0.13274 0.45220 -0.69787 -0.18206 177 3PX 0.09577 0.02586 -0.27695 -0.04369 0.09491 178 3PY -0.25447 0.09714 -0.09711 0.63597 0.15809 179 3PZ 0.12328 -0.01236 0.00422 -0.06779 0.34847 180 4XX 0.00989 0.00329 -0.00525 0.01182 -0.00370 181 4YY -0.00593 0.00200 0.00141 0.00028 0.01138 182 4ZZ -0.00501 -0.00280 -0.00160 -0.00597 -0.00469 183 4XY -0.00615 -0.00265 -0.00331 -0.00272 -0.00208 184 4XZ -0.00235 0.00288 -0.00997 -0.00002 -0.00131 185 4YZ 0.00326 -0.00034 0.00226 0.00113 -0.01274 186 16 H 1S 0.02811 0.00573 0.00590 -0.00411 -0.05720 187 2S 0.49202 0.17116 -0.25808 -0.96726 -0.39554 188 3PX -0.00318 0.00147 -0.00207 -0.00157 -0.00137 189 3PY 0.00017 0.00037 0.00019 0.00030 -0.00173 190 3PZ 0.00046 0.00052 -0.00057 -0.00055 -0.00773 191 17 H 1S 0.00053 0.02604 0.01235 -0.00856 -0.03095 192 2S 0.10224 -0.11414 0.20805 -0.51698 -0.92387 193 3PX 0.00128 0.00168 0.00357 -0.00037 0.00087 194 3PY -0.00069 0.00051 -0.00118 0.00144 -0.00253 195 3PZ 0.00084 0.00051 0.00120 -0.00232 -0.00115 196 18 H 1S -0.00053 0.02604 0.01244 0.00843 0.03095 197 2S -0.10229 -0.11414 0.21309 0.51492 0.92366 198 3PX -0.00128 0.00168 0.00358 0.00033 -0.00087 199 3PY -0.00069 -0.00051 0.00120 0.00143 -0.00253 200 3PZ -0.00084 0.00051 0.00122 0.00231 0.00115 201 19 H 1S -0.02810 0.00573 0.00594 0.00405 0.05721 202 2S -0.49195 0.17117 -0.24864 0.96979 0.39588 203 3PX 0.00318 0.00147 -0.00205 0.00159 0.00137 204 3PY 0.00017 -0.00037 -0.00019 0.00031 -0.00173 205 3PZ -0.00046 0.00052 -0.00057 0.00055 0.00773 206 20 H 1S -0.03298 0.00427 -0.04858 -0.01150 -0.00626 207 2S -0.45616 0.12488 -0.48664 0.18917 -0.25995 208 3PX 0.00188 0.00021 -0.00039 0.00110 -0.00002 209 3PY -0.00024 -0.00035 0.00345 0.00017 0.00425 210 3PZ -0.00026 0.00234 0.00090 0.00166 -0.00186 211 21 H 1S 0.01253 0.01962 0.04374 0.01566 0.00815 212 2S -0.36206 0.29113 0.91503 0.44964 -0.60757 213 3PX -0.00228 0.00084 -0.00510 0.00088 -0.00490 214 3PY 0.00085 -0.00082 0.00137 -0.00013 0.00587 215 3PZ 0.00205 -0.00169 -0.00409 -0.00087 -0.00029 216 22 H 1S 0.03298 0.00427 -0.04847 0.01197 0.00626 217 2S 0.45615 0.12487 -0.48841 -0.18441 0.25971 218 3PX -0.00188 0.00021 -0.00040 -0.00110 0.00002 219 3PY -0.00024 0.00035 -0.00345 0.00020 0.00425 220 3PZ 0.00026 0.00234 0.00088 -0.00167 0.00186 221 23 H 1S -0.01254 0.01962 0.04359 -0.01608 -0.00816 222 2S 0.36198 0.29113 0.91065 -0.45842 0.60743 223 3PX 0.00228 0.00084 -0.00511 -0.00083 0.00490 224 3PY 0.00085 0.00082 -0.00137 -0.00011 0.00587 225 3PZ -0.00205 -0.00169 -0.00408 0.00091 0.00029 51 52 53 54 55 V V V V V Eigenvalues -- 0.16319 0.16476 0.18383 0.18534 0.19498 1 1 C 1S 0.03410 -0.03821 -0.01464 -0.06752 0.03407 2 2S -0.03144 0.06636 0.02554 0.08243 -0.02241 3 2PX 0.12317 0.14668 0.10766 -0.02362 -0.00667 4 2PY 0.02991 -0.05367 -0.02048 0.03089 -0.00887 5 2PZ 0.01856 -0.08263 -0.09142 -0.14015 0.00918 6 3S -0.66010 0.52900 0.24881 1.08467 -0.84208 7 3PX 0.32155 0.27923 0.32963 -0.15224 0.14083 8 3PY 0.28777 -0.16545 -0.14111 0.03361 -0.37853 9 3PZ -0.00611 -0.28613 -0.21502 -0.46583 0.00620 10 4XX 0.00472 -0.01200 -0.00256 -0.00011 0.00249 11 4YY -0.00638 0.00702 0.00482 -0.01306 0.00204 12 4ZZ 0.00521 0.00122 0.00008 -0.00673 -0.00209 13 4XY 0.01190 0.01580 0.01022 -0.00020 -0.00072 14 4XZ -0.00896 -0.00949 -0.00819 0.00132 0.00419 15 4YZ -0.00649 -0.01194 0.00139 0.00377 0.00073 16 2 O 1S -0.01469 0.02913 0.02404 0.01122 -0.00655 17 2S 0.01813 -0.06544 -0.03228 -0.01195 -0.00112 18 2PX 0.02105 0.10447 0.09345 -0.03077 -0.00261 19 2PY 0.03608 -0.01914 -0.05041 -0.05075 0.04380 20 2PZ 0.07592 0.10526 -0.00845 -0.01875 0.00520 21 3S 0.20984 -0.28495 -0.33859 -0.16112 0.11795 22 3PX 0.02159 0.14600 0.21952 -0.06583 0.01310 23 3PY 0.09006 -0.04474 -0.09907 -0.07794 0.07953 24 3PZ 0.09584 0.21355 -0.03899 0.00384 0.03011 25 4XX -0.00373 0.00549 0.00091 0.00830 -0.01030 26 4YY -0.00856 -0.00106 0.00661 0.00086 0.00058 27 4ZZ -0.00253 0.00378 0.01475 0.00652 -0.00693 28 4XY -0.00524 0.00700 -0.00374 -0.00402 0.00236 29 4XZ 0.00399 -0.00024 0.00250 0.00503 -0.00240 30 4YZ -0.00299 -0.00792 0.00537 -0.00298 0.00243 31 3 C 1S 0.03230 0.02375 -0.01077 0.00000 0.00001 32 2S -0.05489 -0.04143 0.01001 0.00000 -0.00002 33 2PX 0.10666 0.06950 -0.31604 -0.00011 0.00002 34 2PY -0.00001 0.00001 0.00001 -0.07099 0.01244 35 2PZ 0.06732 -0.20889 0.28391 0.00010 0.00002 36 3S -0.33373 -0.45332 0.07282 -0.00002 -0.00008 37 3PX 0.36687 0.18470 -0.86599 -0.00030 0.00006 38 3PY -0.00003 0.00003 0.00007 -0.28158 0.17689 39 3PZ 0.13180 -0.54824 0.71424 0.00026 0.00006 40 4XX -0.00312 -0.01432 0.00430 0.00000 0.00000 41 4YY 0.01104 0.01083 0.00216 0.00000 0.00000 42 4ZZ -0.00501 0.00522 -0.01033 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00716 0.00356 44 4XZ 0.00728 -0.00265 -0.00491 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00703 0.00226 46 4 C 1S 0.03408 -0.03820 -0.01470 0.06750 -0.03405 47 2S -0.03142 0.06635 0.02562 -0.08240 0.02238 48 2PX 0.12312 0.14668 0.10761 0.02370 0.00665 49 2PY -0.02988 0.05369 0.02046 0.03092 -0.00890 50 2PZ 0.01859 -0.08257 -0.09149 0.14012 -0.00922 51 3S -0.66006 0.52879 0.24962 -1.08441 0.84176 52 3PX 0.32147 0.27923 0.32949 0.15247 -0.14086 53 3PY -0.28777 0.16550 0.14111 0.03368 -0.37866 54 3PZ -0.00607 -0.28592 -0.21527 0.46577 -0.00634 55 4XX 0.00472 -0.01200 -0.00257 0.00011 -0.00249 56 4YY -0.00638 0.00702 0.00481 0.01306 -0.00204 57 4ZZ 0.00521 0.00122 0.00008 0.00673 0.00209 58 4XY -0.01191 -0.01580 -0.01022 -0.00020 -0.00072 59 4XZ -0.00896 -0.00949 -0.00819 -0.00133 -0.00419 60 4YZ 0.00649 0.01194 -0.00139 0.00377 0.00074 61 5 H 1S -0.01303 0.02083 -0.05191 -0.00002 0.00000 62 2S 0.06766 0.95843 -1.21990 -0.00043 -0.00001 63 3PX 0.00536 -0.00057 -0.00573 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 -0.00464 0.00078 65 3PZ -0.00057 0.00194 -0.00532 0.00000 0.00000 66 6 H 1S -0.02030 -0.04432 0.03541 0.00001 0.00000 67 2S -0.17642 -0.31509 1.34201 0.00049 0.00001 68 3PX 0.00164 -0.00351 0.00398 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 -0.00293 0.00111 70 3PZ 0.00479 -0.00469 0.00090 0.00000 0.00000 71 7 O 1S -0.01469 0.02913 0.02405 -0.01120 0.00653 72 2S 0.01814 -0.06545 -0.03229 0.01193 0.00114 73 2PX 0.02107 0.10447 0.09343 0.03085 0.00258 74 2PY -0.03609 0.01913 0.05045 -0.05072 0.04377 75 2PZ 0.07591 0.10525 -0.00846 0.01875 -0.00520 76 3S 0.20989 -0.28499 -0.33870 0.16086 -0.11770 77 3PX 0.02160 0.14601 0.21948 0.06603 -0.01317 78 3PY -0.09009 0.04472 0.09912 -0.07789 0.07946 79 3PZ 0.09582 0.21353 -0.03899 -0.00387 -0.03010 80 4XX -0.00373 0.00549 0.00092 -0.00830 0.01029 81 4YY -0.00856 -0.00106 0.00661 -0.00086 -0.00059 82 4ZZ -0.00253 0.00379 0.01476 -0.00651 0.00693 83 4XY 0.00524 -0.00700 0.00374 -0.00401 0.00237 84 4XZ 0.00399 -0.00025 0.00250 -0.00503 0.00240 85 4YZ 0.00299 0.00792 -0.00536 -0.00298 0.00243 86 8 H 1S 0.01459 -0.03768 -0.02264 0.03806 0.00358 87 2S 0.39775 -0.66286 -0.46888 0.98627 -0.19672 88 3PX 0.00400 0.00364 0.00449 0.00066 0.00020 89 3PY -0.00419 -0.00043 0.00243 0.00513 -0.00041 90 3PZ -0.00272 0.00203 0.00143 -0.00224 -0.00030 91 9 H 1S 0.01460 -0.03768 -0.02261 -0.03806 -0.00359 92 2S 0.39777 -0.66313 -0.46821 -0.98653 0.19678 93 3PX 0.00401 0.00364 0.00449 -0.00066 -0.00020 94 3PY 0.00419 0.00043 -0.00243 0.00513 -0.00041 95 3PZ -0.00272 0.00203 0.00143 0.00225 0.00030 96 10 C 1S 0.03447 0.00456 -0.00175 -0.03684 -0.06146 97 2S -0.02918 -0.05617 0.00257 0.06755 0.12259 98 2PX 0.00928 -0.02337 0.03995 0.05795 -0.05315 99 2PY 0.06978 0.01751 -0.01712 -0.04787 -0.04497 100 2PZ -0.00108 -0.02851 -0.00364 -0.00513 0.07104 101 3S -0.69716 -0.02735 0.08133 0.14948 0.55421 102 3PX -0.01322 -0.05312 -0.01835 0.12570 -0.05075 103 3PY 0.34552 0.06381 -0.05383 -0.31511 -0.42709 104 3PZ 0.07515 -0.09267 -0.03731 0.25708 0.56906 105 4XX -0.00457 0.00516 -0.00060 0.00051 0.00114 106 4YY -0.00135 -0.00615 -0.00081 -0.00781 -0.01289 107 4ZZ 0.01289 -0.01180 0.00383 -0.00977 -0.00160 108 4XY 0.00083 -0.00804 0.00068 -0.00164 0.00119 109 4XZ -0.00090 0.00031 -0.00269 -0.00080 -0.00030 110 4YZ 0.00586 0.00350 -0.00606 -0.00141 -0.00555 111 11 C 1S 0.03445 0.00456 -0.00177 0.03685 0.06145 112 2S -0.02914 -0.05616 0.00261 -0.06756 -0.12256 113 2PX 0.00933 -0.02335 0.04001 -0.05792 0.05315 114 2PY -0.06974 -0.01750 0.01715 -0.04788 -0.04495 115 2PZ -0.00106 -0.02851 -0.00365 0.00513 -0.07104 116 3S -0.69679 -0.02728 0.08136 -0.14966 -0.55405 117 3PX -0.01314 -0.05310 -0.01823 -0.12571 0.05069 118 3PY -0.34541 -0.06375 0.05407 -0.31516 -0.42699 119 3PZ 0.07530 -0.09265 -0.03717 -0.25709 -0.56910 120 4XX -0.00457 0.00516 -0.00060 -0.00051 -0.00115 121 4YY -0.00135 -0.00615 -0.00082 0.00781 0.01289 122 4ZZ 0.01288 -0.01180 0.00382 0.00978 0.00161 123 4XY -0.00083 0.00804 -0.00068 -0.00164 0.00120 124 4XZ -0.00090 0.00031 -0.00269 0.00080 0.00030 125 4YZ -0.00586 -0.00350 0.00606 -0.00141 -0.00555 126 12 C 1S -0.10449 0.02005 -0.01519 -0.03052 -0.04270 127 2S 0.11751 -0.02144 0.01192 0.06598 0.08707 128 2PX 0.00373 0.14927 0.03098 0.05367 -0.03973 129 2PY 0.04062 0.02648 -0.01424 0.05866 0.10635 130 2PZ -0.02624 0.01070 -0.06917 0.05202 0.06058 131 3S 1.76801 -0.30154 0.27123 0.34631 0.46519 132 3PX 0.01114 0.44304 0.04639 0.23342 -0.21789 133 3PY 0.21981 0.15859 -0.14797 0.43154 0.67105 134 3PZ -0.05137 0.09106 -0.25597 -0.10761 0.19641 135 4XX -0.00797 0.01117 -0.00070 0.00613 0.00168 136 4YY -0.00105 -0.00564 -0.00080 0.00312 -0.00171 137 4ZZ -0.00968 -0.00145 -0.00268 -0.01244 -0.00699 138 4XY -0.00034 0.01346 0.00531 0.00806 -0.00871 139 4XZ 0.00414 0.00134 0.00306 -0.00277 -0.00009 140 4YZ -0.00183 -0.00223 -0.00440 -0.00027 0.00468 141 13 C 1S 0.04121 -0.00300 0.02437 -0.05139 0.08138 142 2S -0.03108 0.00468 -0.01127 0.03956 -0.09086 143 2PX 0.02683 0.17388 0.06093 -0.09170 0.04111 144 2PY -0.03780 0.00231 -0.03749 -0.03210 0.07803 145 2PZ -0.06826 0.04867 0.03165 0.11835 0.02005 146 3S -0.77106 -0.00719 -0.50809 1.02945 -1.20642 147 3PX -0.06126 0.45411 -0.02932 -0.25028 0.15885 148 3PY -0.29717 -0.00400 -0.12783 -0.42401 0.22071 149 3PZ -0.26861 0.26220 0.07675 0.47906 -0.00312 150 4XX 0.01395 -0.00848 0.00165 -0.00222 0.00232 151 4YY -0.00255 0.00061 0.00275 -0.00724 0.01854 152 4ZZ -0.00062 0.01115 0.00621 -0.00067 0.00554 153 4XY 0.00627 -0.00984 0.00022 -0.00228 0.00189 154 4XZ 0.00538 -0.00436 0.00334 0.00161 0.00421 155 4YZ 0.00693 -0.00967 -0.00717 0.00354 0.00186 156 14 C 1S 0.04118 -0.00302 0.02433 0.05142 -0.08139 157 2S -0.03104 0.00470 -0.01124 -0.03957 0.09086 158 2PX 0.02681 0.17386 0.06087 0.09175 -0.04112 159 2PY 0.03786 -0.00230 0.03753 -0.03206 0.07801 160 2PZ -0.06829 0.04863 0.03173 -0.11837 -0.02002 161 3S -0.77040 -0.00678 -0.50728 -1.03000 1.20670 162 3PX -0.06129 0.45408 -0.02947 0.25021 -0.15883 163 3PY 0.29744 0.00405 0.12822 -0.42386 0.22063 164 3PZ -0.26872 0.26210 0.07706 -0.47915 0.00322 165 4XX 0.01395 -0.00848 0.00165 0.00222 -0.00232 166 4YY -0.00256 0.00060 0.00274 0.00725 -0.01854 167 4ZZ -0.00062 0.01115 0.00621 0.00067 -0.00554 168 4XY -0.00627 0.00984 -0.00022 -0.00228 0.00189 169 4XZ 0.00538 -0.00436 0.00334 -0.00161 -0.00422 170 4YZ -0.00693 0.00967 0.00716 0.00354 0.00187 171 15 C 1S -0.10450 0.02005 -0.01521 0.03050 0.04271 172 2S 0.11755 -0.02143 0.01198 -0.06596 -0.08707 173 2PX 0.00377 0.14928 0.03104 -0.05370 0.03981 174 2PY -0.04056 -0.02648 0.01420 0.05866 0.10638 175 2PZ -0.02625 0.01069 -0.06915 -0.05203 -0.06061 176 3S 1.76801 -0.30151 0.27156 -0.34582 -0.46534 177 3PX 0.01123 0.44310 0.04661 -0.23353 0.21818 178 3PY -0.21972 -0.15864 0.14765 0.43159 0.67109 179 3PZ -0.05132 0.09111 -0.25606 0.10757 -0.19649 180 4XX -0.00797 0.01116 -0.00070 -0.00613 -0.00168 181 4YY -0.00104 -0.00563 -0.00079 -0.00312 0.00171 182 4ZZ -0.00968 -0.00145 -0.00269 0.01243 0.00700 183 4XY 0.00034 -0.01347 -0.00531 0.00806 -0.00872 184 4XZ 0.00414 0.00134 0.00306 0.00277 0.00010 185 4YZ 0.00183 0.00222 0.00440 -0.00027 0.00468 186 16 H 1S -0.01040 -0.02596 0.00078 -0.00936 -0.05111 187 2S -0.88156 -0.09006 0.03164 -0.58363 -0.96529 188 3PX -0.00061 0.00753 0.00325 0.00696 -0.00695 189 3PY -0.00184 -0.00009 -0.00121 -0.00038 -0.00231 190 3PZ -0.00074 0.00022 -0.00266 0.00104 0.00366 191 17 H 1S 0.01947 -0.03236 0.03311 0.03991 0.02730 192 2S 0.45071 0.16102 0.00235 0.54799 1.03523 193 3PX 0.00015 0.00123 0.00014 -0.00199 0.00243 194 3PY -0.00520 -0.00085 0.00095 -0.00042 0.00258 195 3PZ 0.00455 -0.00132 0.00092 0.00451 0.00202 196 18 H 1S 0.01949 -0.03235 0.03314 -0.03989 -0.02730 197 2S 0.45114 0.16111 0.00267 -0.54786 -1.03533 198 3PX 0.00015 0.00123 0.00014 0.00199 -0.00243 199 3PY 0.00520 0.00085 -0.00095 -0.00042 0.00258 200 3PZ 0.00455 -0.00132 0.00093 -0.00451 -0.00202 201 19 H 1S -0.01038 -0.02595 0.00077 0.00936 0.05111 202 2S -0.88143 -0.09005 0.03118 0.58348 0.96544 203 3PX -0.00060 0.00753 0.00325 -0.00696 0.00695 204 3PY 0.00184 0.00009 0.00121 -0.00038 -0.00231 205 3PZ -0.00074 0.00022 -0.00266 -0.00104 -0.00366 206 20 H 1S 0.01940 0.01029 -0.01221 0.00363 0.00578 207 2S 0.55064 0.37233 0.21382 0.76201 -0.48747 208 3PX -0.00438 0.00182 -0.00170 -0.00085 -0.00007 209 3PY 0.00276 -0.00088 0.00186 -0.00322 0.00639 210 3PZ -0.00164 0.00516 0.00186 0.00065 -0.00175 211 21 H 1S -0.02456 0.06446 0.02862 -0.01286 -0.02003 212 2S 0.01489 0.37478 0.34754 -0.26917 -0.45805 213 3PX -0.00066 0.00199 -0.00193 -0.00162 0.00180 214 3PY 0.00355 -0.00205 -0.00140 -0.00055 0.00557 215 3PZ -0.00168 -0.00051 -0.00212 -0.00062 0.00305 216 22 H 1S 0.01939 0.01029 -0.01221 -0.00364 -0.00577 217 2S 0.55074 0.37241 0.21430 -0.76170 0.48729 218 3PX -0.00438 0.00182 -0.00170 0.00085 0.00007 219 3PY -0.00276 0.00089 -0.00186 -0.00322 0.00639 220 3PZ -0.00164 0.00516 0.00186 -0.00064 0.00175 221 23 H 1S -0.02456 0.06446 0.02861 0.01287 0.02003 222 2S 0.01515 0.37500 0.34739 0.26934 0.45803 223 3PX -0.00066 0.00200 -0.00194 0.00162 -0.00180 224 3PY -0.00355 0.00205 0.00140 -0.00055 0.00558 225 3PZ -0.00168 -0.00051 -0.00212 0.00062 -0.00305 56 57 58 59 60 V V V V V Eigenvalues -- 0.20580 0.21101 0.22338 0.22812 0.23737 1 1 C 1S 0.05504 -0.02803 0.01944 -0.06157 0.05324 2 2S -0.07749 0.02839 -0.03552 0.10251 -0.07937 3 2PX -0.05395 -0.09583 -0.03613 -0.06875 0.00545 4 2PY 0.07624 -0.03318 -0.01646 -0.00140 0.13740 5 2PZ -0.07638 0.06932 -0.06620 0.01116 -0.08387 6 3S -0.92393 0.61300 -0.21612 0.77329 -0.88176 7 3PX -0.17867 -0.50164 0.04584 -0.18012 0.20743 8 3PY 0.41864 -0.13549 -0.02406 0.05802 0.26619 9 3PZ -0.33430 0.21546 -0.36860 -0.10183 -0.28980 10 4XX 0.00991 -0.01080 0.00176 -0.01451 0.00846 11 4YY -0.00921 0.00571 -0.00805 -0.00710 0.00734 12 4ZZ -0.00019 0.00526 0.00854 0.00385 -0.00577 13 4XY 0.00175 -0.01010 -0.01964 0.00230 -0.00309 14 4XZ 0.00276 0.00789 -0.00917 -0.00220 -0.00102 15 4YZ -0.02262 0.00683 -0.00981 0.00154 -0.01647 16 2 O 1S -0.04608 0.02784 0.01290 -0.00600 0.03600 17 2S 0.04833 -0.03584 -0.01109 -0.00150 -0.03921 18 2PX -0.07605 -0.01113 -0.08041 0.07449 -0.17710 19 2PY 0.09845 -0.11979 -0.04931 -0.00323 -0.21233 20 2PZ -0.04580 -0.10736 -0.00800 0.02762 -0.02812 21 3S 0.68334 -0.35996 -0.19426 0.11849 -0.58016 22 3PX -0.21605 -0.05322 -0.14002 0.08596 -0.33012 23 3PY 0.18359 -0.23140 -0.15841 0.02764 -0.49208 24 3PZ -0.08744 -0.19295 -0.02418 0.05530 -0.07843 25 4XX -0.01990 0.01580 0.00284 0.00164 0.00658 26 4YY -0.01745 0.00858 0.00372 -0.00527 0.01071 27 4ZZ -0.02021 0.00828 0.00952 -0.00802 0.02132 28 4XY -0.00500 0.00489 0.00783 -0.00185 0.00665 29 4XZ 0.00013 -0.00445 -0.00555 0.00000 -0.01350 30 4YZ -0.00543 0.00728 0.00041 -0.00036 -0.00369 31 3 C 1S 0.02581 -0.07569 -0.03699 0.00007 -0.10127 32 2S -0.05497 0.13040 0.07246 -0.00011 0.13289 33 2PX 0.01828 -0.13053 -0.12338 0.00008 -0.09437 34 2PY -0.00005 0.00003 0.00001 0.08070 0.00003 35 2PZ 0.17868 -0.04174 -0.05361 0.00015 -0.19820 36 3S -0.21605 0.96997 0.41622 -0.00099 1.45605 37 3PX 0.09319 -0.52600 -0.34724 0.00041 -0.52403 38 3PY -0.00014 0.00011 0.00004 0.21417 0.00003 39 3PZ 0.40844 -0.17181 -0.24546 0.00054 -0.82478 40 4XX 0.00045 0.00636 -0.00094 -0.00001 0.00786 41 4YY -0.00049 -0.01462 -0.00561 0.00002 -0.02478 42 4ZZ -0.00050 0.00122 0.00791 -0.00001 0.01206 43 4XY 0.00000 0.00000 0.00000 0.00055 0.00000 44 4XZ 0.01354 -0.01540 -0.00540 0.00002 -0.01966 45 4YZ 0.00000 0.00000 0.00000 0.00525 0.00000 46 4 C 1S 0.05503 -0.02801 0.01945 0.06155 0.05331 47 2S -0.07746 0.02833 -0.03552 -0.10246 -0.07947 48 2PX -0.05401 -0.09575 -0.03612 0.06881 0.00546 49 2PY -0.07622 0.03316 0.01644 -0.00130 -0.13731 50 2PZ -0.07632 0.06924 -0.06618 -0.01110 -0.08379 51 3S -0.92401 0.61296 -0.21615 -0.77311 -0.88279 52 3PX -0.17875 -0.50155 0.04585 0.18027 0.20751 53 3PY -0.41858 0.13542 0.02401 0.05802 -0.26587 54 3PZ -0.33423 0.21532 -0.36859 0.10197 -0.28946 55 4XX 0.00990 -0.01080 0.00176 0.01451 0.00847 56 4YY -0.00922 0.00571 -0.00805 0.00709 0.00736 57 4ZZ -0.00018 0.00526 0.00854 -0.00385 -0.00577 58 4XY -0.00175 0.01010 0.01964 0.00229 0.00309 59 4XZ 0.00276 0.00789 -0.00917 0.00219 -0.00102 60 4YZ 0.02262 -0.00683 0.00981 0.00153 0.01648 61 5 H 1S -0.00299 0.00068 0.02524 -0.00003 0.04547 62 2S -0.36910 -0.38564 -0.01268 -0.00006 0.14929 63 3PX 0.00770 -0.00860 -0.00340 0.00001 -0.01118 64 3PY 0.00000 0.00000 0.00000 0.00365 0.00000 65 3PZ -0.00201 -0.00371 -0.00044 0.00000 -0.00161 66 6 H 1S 0.01118 0.02928 0.01597 -0.00003 0.05296 67 2S 0.26741 0.02463 0.13175 0.00025 -0.42693 68 3PX 0.00410 -0.00328 -0.00114 0.00000 -0.00523 69 3PY 0.00000 0.00000 0.00000 0.00283 0.00000 70 3PZ 0.00857 -0.00698 -0.00465 0.00001 -0.01197 71 7 O 1S -0.04608 0.02784 0.01290 0.00594 0.03600 72 2S 0.04833 -0.03584 -0.01110 0.00156 -0.03920 73 2PX -0.07600 -0.01118 -0.08041 -0.07430 -0.17712 74 2PY -0.09848 0.11982 0.04932 -0.00352 0.21230 75 2PZ -0.04579 -0.10735 -0.00800 -0.02754 -0.02813 76 3S 0.68350 -0.36007 -0.19430 -0.11761 -0.58016 77 3PX -0.21597 -0.05328 -0.14003 -0.08562 -0.33011 78 3PY -0.18364 0.23146 0.15844 0.02701 0.49204 79 3PZ -0.08743 -0.19294 -0.02419 -0.05513 -0.07844 80 4XX -0.01990 0.01580 0.00284 -0.00166 0.00657 81 4YY -0.01745 0.00859 0.00372 0.00525 0.01072 82 4ZZ -0.02022 0.00829 0.00953 0.00799 0.02132 83 4XY 0.00500 -0.00489 -0.00783 -0.00184 -0.00666 84 4XZ 0.00013 -0.00445 -0.00555 0.00002 -0.01350 85 4YZ 0.00543 -0.00727 -0.00041 -0.00036 0.00368 86 8 H 1S -0.03673 0.01153 0.00382 0.00411 -0.07208 87 2S 0.14034 -0.03142 -0.17222 0.42089 0.08950 88 3PX -0.00413 -0.00278 0.00685 0.00003 0.00048 89 3PY -0.00964 0.00134 -0.00647 0.00122 -0.00486 90 3PZ -0.00286 -0.00032 -0.00380 -0.00248 -0.00273 91 9 H 1S -0.03673 0.01153 0.00382 -0.00407 -0.07209 92 2S 0.14020 -0.03134 -0.17232 -0.42083 0.08883 93 3PX -0.00413 -0.00278 0.00685 -0.00003 0.00048 94 3PY 0.00964 -0.00134 0.00647 0.00122 0.00486 95 3PZ -0.00286 -0.00032 -0.00380 0.00248 -0.00273 96 10 C 1S 0.00338 0.03188 0.04694 -0.00807 -0.01926 97 2S 0.02203 -0.06634 -0.03933 0.02035 0.01012 98 2PX -0.01401 0.01040 -0.01094 0.01201 -0.05543 99 2PY 0.03916 0.11899 0.04912 0.00763 -0.06103 100 2PZ -0.05030 -0.06949 0.22365 0.01202 -0.05897 101 3S -0.17228 -0.74880 -0.95164 0.07974 0.42877 102 3PX -0.14315 0.00450 0.04038 0.10185 -0.05450 103 3PY 0.11052 0.45588 0.28844 0.00125 -0.17029 104 3PZ -0.15913 -0.22472 0.87873 0.05241 -0.16585 105 4XX -0.00286 0.00645 -0.00466 0.00000 0.00185 106 4YY 0.00670 0.00193 -0.00663 -0.00199 -0.00297 107 4ZZ 0.00335 -0.01178 0.01735 0.00240 -0.00243 108 4XY -0.01367 0.00630 -0.00240 0.00161 -0.00736 109 4XZ -0.00528 -0.00186 0.00113 0.00171 -0.00043 110 4YZ -0.00114 0.00891 0.02610 -0.00081 -0.01372 111 11 C 1S 0.00337 0.03188 0.04695 0.00806 -0.01924 112 2S 0.02205 -0.06635 -0.03934 -0.02032 0.01009 113 2PX -0.01400 0.01039 -0.01093 -0.01196 -0.05543 114 2PY -0.03914 -0.11900 -0.04911 0.00763 0.06107 115 2PZ -0.05027 -0.06951 0.22366 -0.01200 -0.05901 116 3S -0.17229 -0.74878 -0.95170 -0.07970 0.42841 117 3PX -0.14312 0.00443 0.04036 -0.10186 -0.05462 118 3PY -0.11035 -0.45603 -0.28843 0.00131 0.17048 119 3PZ -0.15898 -0.22485 0.87881 -0.05239 -0.16604 120 4XX -0.00286 0.00645 -0.00466 -0.00001 0.00186 121 4YY 0.00670 0.00193 -0.00663 0.00200 -0.00296 122 4ZZ 0.00334 -0.01178 0.01735 -0.00239 -0.00243 123 4XY 0.01367 -0.00630 0.00240 0.00161 0.00736 124 4XZ -0.00528 -0.00186 0.00113 -0.00171 -0.00043 125 4YZ 0.00114 -0.00891 -0.02610 -0.00082 0.01371 126 12 C 1S 0.00848 0.01855 -0.05473 -0.02322 -0.02728 127 2S -0.00079 -0.01520 0.04747 0.04350 0.01250 128 2PX 0.26954 -0.04788 0.06098 0.05043 0.01397 129 2PY 0.05492 0.17744 -0.16721 0.04148 0.01055 130 2PZ 0.00805 0.16120 0.20748 -0.04974 -0.18000 131 3S -0.18940 -0.30433 1.02619 0.31605 0.51938 132 3PX 0.98633 -0.16340 0.30426 0.17525 0.36928 133 3PY 0.35191 0.77235 -0.78219 0.32264 0.00236 134 3PZ 0.05865 0.72032 0.84008 0.01261 -0.64515 135 4XX -0.00445 0.00713 0.00073 -0.01394 -0.01128 136 4YY 0.00497 -0.00313 0.00556 0.00594 -0.00010 137 4ZZ 0.00294 -0.00268 -0.01486 0.00545 0.00312 138 4XY 0.00727 -0.00486 0.00490 0.01323 0.00480 139 4XZ 0.00691 -0.00343 -0.00037 0.00719 0.00518 140 4YZ 0.00075 0.00383 0.01526 0.00533 -0.00779 141 13 C 1S -0.04754 -0.01545 -0.00165 -0.02511 0.01040 142 2S 0.02490 0.01444 -0.00698 0.01264 -0.02947 143 2PX -0.00594 0.04559 0.01001 0.16320 -0.04407 144 2PY 0.09012 0.01171 0.04978 -0.19198 0.01142 145 2PZ 0.09752 -0.00101 0.02054 -0.16661 0.00781 146 3S 1.02444 0.29564 0.14142 0.52839 -0.12068 147 3PX 0.34226 0.39038 -0.03212 0.72007 -0.19014 148 3PY 0.28731 -0.00969 0.15085 -0.92339 -0.07285 149 3PZ 0.40673 -0.01204 -0.09682 -0.64304 0.10659 150 4XX -0.00118 -0.01227 0.00418 0.01039 0.01229 151 4YY -0.00595 0.00118 -0.00778 -0.01368 -0.00655 152 4ZZ -0.00535 0.01038 0.00247 0.00333 -0.00996 153 4XY -0.01076 -0.00064 -0.01783 0.00473 0.01054 154 4XZ -0.01787 -0.00613 0.01000 -0.00339 -0.00040 155 4YZ -0.01140 0.00790 0.00059 -0.00472 -0.00426 156 14 C 1S -0.04751 -0.01546 -0.00164 0.02510 0.01044 157 2S 0.02487 0.01446 -0.00698 -0.01261 -0.02949 158 2PX -0.00590 0.04551 0.00996 -0.16318 -0.04426 159 2PY -0.09010 -0.01181 -0.04984 -0.19196 -0.01151 160 2PZ 0.09748 -0.00094 0.02057 0.16660 0.00800 161 3S 1.02398 0.29586 0.14124 -0.52833 -0.12144 162 3PX 0.34239 0.39008 -0.03232 -0.72007 -0.19101 163 3PY -0.28728 0.00933 -0.15113 -0.92342 0.07221 164 3PZ 0.40652 -0.01176 -0.09670 0.64301 0.10733 165 4XX -0.00117 -0.01228 0.00418 -0.01040 0.01229 166 4YY -0.00594 0.00118 -0.00778 0.01369 -0.00654 167 4ZZ -0.00535 0.01038 0.00247 -0.00332 -0.00996 168 4XY 0.01076 0.00064 0.01783 0.00474 -0.01054 169 4XZ -0.01787 -0.00612 0.01000 0.00339 -0.00040 170 4YZ 0.01141 -0.00790 -0.00059 -0.00471 0.00425 171 15 C 1S 0.00845 0.01858 -0.05473 0.02324 -0.02728 172 2S -0.00074 -0.01525 0.04747 -0.04351 0.01250 173 2PX 0.26956 -0.04792 0.06099 -0.05036 0.01393 174 2PY -0.05495 -0.17744 0.16722 0.04150 -0.01046 175 2PZ 0.00802 0.16123 0.20750 0.04979 -0.18000 176 3S -0.18916 -0.30462 1.02605 -0.31629 0.51947 177 3PX 0.98627 -0.16349 0.30427 -0.17525 0.36910 178 3PY -0.35208 -0.77220 0.78225 0.32274 -0.00196 179 3PZ 0.05857 0.72028 0.84006 -0.01260 -0.64528 180 4XX -0.00445 0.00714 0.00073 0.01395 -0.01127 181 4YY 0.00497 -0.00313 0.00556 -0.00594 -0.00010 182 4ZZ 0.00294 -0.00268 -0.01486 -0.00545 0.00311 183 4XY -0.00727 0.00486 -0.00490 0.01323 -0.00479 184 4XZ 0.00692 -0.00343 -0.00037 -0.00719 0.00517 185 4YZ -0.00075 -0.00383 -0.01525 0.00533 0.00780 186 16 H 1S 0.01190 -0.02652 0.03692 0.01057 -0.00396 187 2S -0.27599 -0.78380 0.47952 -0.40545 -0.16617 188 3PX 0.00565 -0.00159 0.00250 0.00869 0.00251 189 3PY 0.00191 -0.00053 -0.00042 -0.00021 -0.00166 190 3PZ 0.00097 0.00487 0.00734 0.00154 -0.00706 191 17 H 1S 0.01333 -0.02681 -0.04049 -0.01072 0.02713 192 2S 0.29580 0.77924 -0.39707 0.08271 -0.05552 193 3PX 0.00023 -0.00036 -0.00029 -0.00089 -0.00124 194 3PY 0.00207 -0.00150 -0.01262 0.00152 0.00383 195 3PZ 0.00056 0.00088 0.00521 -0.00059 -0.00073 196 18 H 1S 0.01334 -0.02681 -0.04049 0.01073 0.02715 197 2S 0.29605 0.77904 -0.39697 -0.08279 -0.05571 198 3PX 0.00022 -0.00036 -0.00029 0.00089 -0.00123 199 3PY -0.00207 0.00150 0.01262 0.00152 -0.00383 200 3PZ 0.00056 0.00088 0.00521 0.00059 -0.00073 201 19 H 1S 0.01189 -0.02652 0.03691 -0.01055 -0.00394 202 2S -0.27625 -0.78350 0.47967 0.40565 -0.16577 203 3PX 0.00565 -0.00159 0.00250 -0.00869 0.00250 204 3PY -0.00191 0.00053 0.00042 -0.00021 0.00166 205 3PZ 0.00097 0.00487 0.00734 -0.00153 -0.00706 206 20 H 1S 0.05769 0.01000 0.01712 -0.06880 0.00248 207 2S -0.37985 0.16033 -0.04871 -1.28844 -0.09891 208 3PX 0.00229 0.00629 -0.00050 0.00343 -0.00530 209 3PY 0.00028 -0.00272 -0.00456 -0.00394 0.00588 210 3PZ 0.00010 0.00508 -0.00253 -0.00138 -0.00380 211 21 H 1S 0.01806 0.01715 0.02424 0.00445 -0.01969 212 2S 0.02270 -0.07458 -0.02367 0.50723 0.10312 213 3PX 0.00720 0.00339 -0.00766 -0.00432 0.00149 214 3PY -0.00461 0.00372 0.00219 -0.00556 -0.00199 215 3PZ 0.00264 -0.00150 -0.00207 0.00216 0.00164 216 22 H 1S 0.05768 0.01004 0.01713 0.06880 0.00253 217 2S -0.38033 0.16105 -0.04840 1.28847 -0.09769 218 3PX 0.00229 0.00628 -0.00050 -0.00343 -0.00530 219 3PY -0.00028 0.00272 0.00456 -0.00394 -0.00588 220 3PZ 0.00010 0.00508 -0.00252 0.00138 -0.00380 221 23 H 1S 0.01806 0.01715 0.02424 -0.00445 -0.01971 222 2S 0.02267 -0.07463 -0.02374 -0.50727 0.10229 223 3PX 0.00720 0.00339 -0.00766 0.00432 0.00150 224 3PY 0.00461 -0.00372 -0.00219 -0.00556 0.00198 225 3PZ 0.00264 -0.00150 -0.00207 -0.00216 0.00164 61 62 63 64 65 V V V V V Eigenvalues -- 0.23950 0.25614 0.28254 0.31530 0.34350 1 1 C 1S 0.02280 -0.05667 -0.05350 0.03222 -0.02677 2 2S -0.04150 0.07063 0.04906 -0.06493 0.04812 3 2PX 0.00361 0.02926 -0.04769 -0.26746 -0.12898 4 2PY -0.05487 0.33603 -0.04617 0.04922 -0.19131 5 2PZ 0.09792 0.15058 0.11758 0.00274 0.23409 6 3S -0.35949 0.93877 1.03387 -0.27919 0.38291 7 3PX 0.17051 0.22621 -0.37974 -1.06653 -0.29061 8 3PY -0.25376 1.32046 0.08209 0.21043 -0.71696 9 3PZ 0.40256 0.55445 0.39448 0.16043 0.82141 10 4XX -0.00123 0.00896 -0.01268 0.01895 -0.00285 11 4YY 0.00652 -0.02561 0.00013 -0.00084 0.00986 12 4ZZ 0.00436 0.01503 0.00360 -0.01628 -0.00616 13 4XY 0.00147 -0.00185 0.00373 0.00399 -0.00173 14 4XZ -0.00054 -0.00492 0.00176 0.01397 0.00621 15 4YZ -0.00130 -0.00332 -0.00557 -0.00046 0.00195 16 2 O 1S -0.00096 0.02476 0.00397 -0.01922 0.00459 17 2S 0.00758 -0.01337 -0.02751 0.03470 0.00736 18 2PX 0.04776 -0.02376 0.12555 -0.22882 0.05539 19 2PY 0.03451 -0.09644 0.02741 -0.01773 0.01147 20 2PZ 0.02767 -0.02811 0.00006 -0.16596 0.01227 21 3S -0.02044 -0.49972 0.03583 0.26697 -0.08961 22 3PX 0.15192 -0.01838 0.18243 -0.48917 0.21138 23 3PY 0.06306 -0.26817 0.02696 -0.06279 0.08279 24 3PZ 0.04355 -0.11839 -0.00080 -0.33919 -0.00194 25 4XX -0.00358 0.01506 0.00164 -0.00465 0.01080 26 4YY 0.00513 0.00116 -0.00658 -0.00482 0.00896 27 4ZZ 0.00002 0.01806 -0.01064 -0.00409 -0.00151 28 4XY 0.00513 -0.01710 0.00449 -0.00557 0.00839 29 4XZ -0.00393 -0.00471 -0.00554 -0.00027 0.00058 30 4YZ 0.00404 -0.01038 -0.00386 -0.00459 0.01110 31 3 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 -0.00001 0.00000 0.00000 -0.00001 33 2PX -0.00001 0.00000 0.00000 -0.00001 -0.00001 34 2PY 0.04370 -0.00496 0.08421 -0.14574 -0.02281 35 2PZ -0.00002 0.00001 0.00001 -0.00001 0.00001 36 3S 0.00020 -0.00006 0.00008 0.00001 0.00004 37 3PX -0.00006 0.00001 -0.00002 -0.00001 -0.00001 38 3PY 0.28281 -0.59933 0.22537 -0.74429 0.28849 39 3PZ -0.00010 0.00001 -0.00004 -0.00005 -0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00419 -0.00542 -0.00028 -0.00411 -0.00348 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00503 -0.00676 0.01419 -0.00976 0.00300 46 4 C 1S -0.02279 0.05667 0.05353 -0.03221 0.02679 47 2S 0.04147 -0.07062 -0.04909 0.06492 -0.04812 48 2PX -0.00359 -0.02926 0.04770 0.26748 0.12898 49 2PY -0.05491 0.33607 -0.04620 0.04921 -0.19129 50 2PZ -0.09796 -0.15056 -0.11762 -0.00274 -0.23411 51 3S 0.35911 -0.93869 -1.03453 0.27901 -0.38357 52 3PX -0.17040 -0.22620 0.37998 1.06664 0.29083 53 3PY -0.25384 1.32055 0.08193 0.21040 -0.71711 54 3PZ -0.40271 -0.55436 -0.39471 -0.16050 -0.82175 55 4XX 0.00123 -0.00896 0.01268 -0.01895 0.00285 56 4YY -0.00651 0.02561 -0.00013 0.00084 -0.00987 57 4ZZ -0.00436 -0.01502 -0.00360 0.01628 0.00616 58 4XY 0.00147 -0.00185 0.00373 0.00399 -0.00173 59 4XZ 0.00054 0.00492 -0.00176 -0.01398 -0.00621 60 4YZ -0.00129 -0.00332 -0.00556 -0.00046 0.00196 61 5 H 1S 0.00001 0.00000 0.00001 0.00000 0.00001 62 2S 0.00002 -0.00001 0.00001 0.00001 0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00392 -0.00295 0.00711 -0.01024 0.00251 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00001 0.00000 0.00000 0.00000 -0.00001 67 2S -0.00006 0.00002 -0.00002 0.00000 0.00001 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00143 -0.00457 0.00127 -0.00673 -0.00213 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00097 -0.02476 -0.00397 0.01922 -0.00459 72 2S -0.00759 0.01338 0.02751 -0.03470 -0.00737 73 2PX -0.04781 0.02378 -0.12559 0.22882 -0.05540 74 2PY 0.03457 -0.09646 0.02743 -0.01774 0.01147 75 2PZ -0.02766 0.02811 -0.00005 0.16597 -0.01226 76 3S 0.02029 0.49976 -0.03583 -0.26700 0.08963 77 3PX -0.15201 0.01840 -0.18253 0.48916 -0.21144 78 3PY 0.06321 -0.26823 0.02703 -0.06281 0.08284 79 3PZ -0.04356 0.11838 0.00082 0.33920 0.00196 80 4XX 0.00358 -0.01506 -0.00164 0.00465 -0.01080 81 4YY -0.00513 -0.00116 0.00658 0.00483 -0.00897 82 4ZZ -0.00001 -0.01807 0.01064 0.00409 0.00151 83 4XY 0.00513 -0.01710 0.00449 -0.00557 0.00839 84 4XZ 0.00392 0.00471 0.00554 0.00027 -0.00059 85 4YZ 0.00405 -0.01038 -0.00385 -0.00459 0.01111 86 8 H 1S -0.02547 -0.05057 -0.00725 0.03071 -0.00207 87 2S -0.48662 -0.86106 -0.03152 -0.29908 -0.37620 88 3PX -0.00239 -0.00449 0.00185 0.01500 0.00146 89 3PY -0.00396 0.00968 0.00128 -0.00100 -0.00837 90 3PZ 0.00089 0.00630 -0.00066 -0.00178 -0.00236 91 9 H 1S 0.02544 0.05058 0.00722 -0.03072 0.00203 92 2S 0.48663 0.86099 0.03155 0.29905 0.37619 93 3PX 0.00239 0.00449 -0.00185 -0.01500 -0.00146 94 3PY -0.00396 0.00968 0.00128 -0.00100 -0.00837 95 3PZ -0.00089 -0.00630 0.00066 0.00178 0.00236 96 10 C 1S 0.00124 0.00758 0.04572 0.00552 0.02148 97 2S -0.00475 0.00368 -0.06386 0.00350 -0.00630 98 2PX -0.05789 -0.03786 0.01856 -0.00006 0.16151 99 2PY -0.01793 0.02493 -0.07724 -0.11358 0.00324 100 2PZ -0.09940 0.13886 0.09394 -0.13310 0.07285 101 3S -0.08390 -0.14573 -1.31189 -0.45011 -0.67657 102 3PX -0.18632 -0.04036 -0.04234 0.04080 0.42677 103 3PY -0.01593 -0.04054 -1.03590 -0.85987 -0.17794 104 3PZ -0.49037 0.72943 0.31954 -0.79330 0.55575 105 4XX -0.00241 0.00258 0.00881 0.00303 0.00191 106 4YY 0.00366 -0.00347 0.00874 0.01140 0.00243 107 4ZZ -0.00196 0.00453 -0.02099 -0.01305 -0.00175 108 4XY 0.00155 0.00196 -0.00173 0.00240 -0.00090 109 4XZ -0.00812 -0.00669 -0.00452 0.00248 0.01218 110 4YZ 0.00577 -0.00719 -0.00035 0.00730 -0.00307 111 11 C 1S -0.00125 -0.00758 -0.04572 -0.00552 -0.02148 112 2S 0.00476 -0.00368 0.06387 -0.00349 0.00633 113 2PX 0.05787 0.03786 -0.01858 0.00005 -0.16151 114 2PY -0.01791 0.02494 -0.07722 -0.11358 0.00325 115 2PZ 0.09937 -0.13884 -0.09394 0.13309 -0.07286 116 3S 0.08417 0.14565 1.31193 0.45016 0.67660 117 3PX 0.18629 0.04037 0.04221 -0.04088 -0.42683 118 3PY -0.01585 -0.04053 -1.03586 -0.85987 -0.17783 119 3PZ 0.49026 -0.72934 -0.31954 0.79326 -0.55575 120 4XX 0.00241 -0.00258 -0.00881 -0.00303 -0.00192 121 4YY -0.00366 0.00346 -0.00874 -0.01140 -0.00243 122 4ZZ 0.00196 -0.00453 0.02100 0.01306 0.00176 123 4XY 0.00155 0.00196 -0.00172 0.00240 -0.00090 124 4XZ 0.00812 0.00669 0.00452 -0.00248 -0.01218 125 4YZ 0.00577 -0.00719 -0.00035 0.00730 -0.00306 126 12 C 1S -0.02361 0.02163 -0.07331 -0.03966 0.00986 127 2S 0.01351 -0.01422 0.08569 0.01239 0.00717 128 2PX -0.07376 -0.02771 -0.07216 0.04486 0.29631 129 2PY 0.00981 -0.00883 -0.10261 -0.05355 0.00785 130 2PZ -0.01698 -0.00165 -0.10508 0.06088 -0.07593 131 3S 0.59920 -0.65867 1.42227 1.25280 -0.42827 132 3PX 0.02294 0.11279 -0.25286 0.20266 1.40320 133 3PY 0.07202 -0.00124 -0.39231 -0.48746 0.32598 134 3PZ 0.04484 -0.21382 -0.78768 0.27842 -0.48663 135 4XX -0.00689 0.00058 -0.02256 0.01719 -0.00655 136 4YY 0.01322 -0.01304 0.01608 0.00731 0.00215 137 4ZZ -0.00751 0.01204 0.00088 -0.02529 0.00362 138 4XY 0.01133 0.01872 -0.00263 0.00876 0.01222 139 4XZ -0.00714 -0.00345 -0.00041 0.00641 0.01751 140 4YZ 0.00739 -0.01111 -0.01909 -0.00525 -0.00734 141 13 C 1S -0.00679 0.00278 0.05049 0.01113 -0.01488 142 2S 0.00561 0.00064 -0.03949 0.03997 -0.00457 143 2PX -0.03494 0.04779 -0.19863 0.14867 0.10648 144 2PY -0.28657 -0.03409 -0.03004 -0.01253 0.12689 145 2PZ 0.17199 0.05832 -0.09203 0.00015 0.14661 146 3S 0.15049 -0.05596 -0.96348 -0.57257 0.48983 147 3PX -0.19702 0.13028 -0.98845 0.06360 0.55952 148 3PY -1.07662 -0.10255 0.12797 0.10733 0.44738 149 3PZ 0.68433 0.22987 -0.45391 -0.17493 0.79810 150 4XX 0.01374 0.00191 0.01483 -0.00605 0.00517 151 4YY -0.01873 -0.00166 0.00106 0.00024 0.00678 152 4ZZ 0.01088 0.00430 -0.00747 0.01176 -0.01077 153 4XY -0.00122 0.00258 -0.00514 0.00046 0.00036 154 4XZ 0.00121 0.00003 0.00756 0.01186 -0.01624 155 4YZ 0.00503 -0.00007 -0.00525 -0.00170 -0.00255 156 14 C 1S 0.00680 -0.00278 -0.05049 -0.01113 0.01488 157 2S -0.00562 -0.00064 0.03949 -0.03997 0.00457 158 2PX 0.03490 -0.04778 0.19863 -0.14868 -0.10645 159 2PY -0.28657 -0.03410 -0.03008 -0.01253 0.12689 160 2PZ -0.17199 -0.05831 0.09204 -0.00014 -0.14659 161 3S -0.15054 0.05599 0.96350 0.57254 -0.48982 162 3PX 0.19685 -0.13028 0.98845 -0.06362 -0.55953 163 3PY -1.07659 -0.10256 0.12787 0.10734 0.44745 164 3PZ -0.68429 -0.22987 0.45397 0.17493 -0.79801 165 4XX -0.01373 -0.00192 -0.01482 0.00605 -0.00517 166 4YY 0.01873 0.00166 -0.00107 -0.00024 -0.00678 167 4ZZ -0.01089 -0.00430 0.00747 -0.01176 0.01077 168 4XY -0.00122 0.00259 -0.00514 0.00046 0.00036 169 4XZ -0.00121 -0.00003 -0.00756 -0.01186 0.01624 170 4YZ 0.00503 -0.00006 -0.00524 -0.00170 -0.00255 171 15 C 1S 0.02360 -0.02163 0.07329 0.03965 -0.00987 172 2S -0.01351 0.01421 -0.08569 -0.01239 -0.00719 173 2PX 0.07377 0.02773 0.07219 -0.04486 -0.29629 174 2PY 0.00980 -0.00882 -0.10261 -0.05354 0.00786 175 2PZ 0.01688 0.00167 0.10504 -0.06089 0.07590 176 3S -0.59905 0.65868 -1.42171 -1.25260 0.42883 177 3PX -0.02274 -0.11276 0.25325 -0.20262 -1.40276 178 3PY 0.07203 -0.00113 -0.39227 -0.48737 0.32614 179 3PZ -0.04518 0.21395 0.78742 -0.27858 0.48639 180 4XX 0.00689 -0.00058 0.02256 -0.01719 0.00655 181 4YY -0.01322 0.01304 -0.01608 -0.00731 -0.00215 182 4ZZ 0.00751 -0.01205 -0.00088 0.02529 -0.00362 183 4XY 0.01132 0.01872 -0.00263 0.00875 0.01222 184 4XZ 0.00714 0.00345 0.00041 -0.00641 -0.01751 185 4YZ 0.00739 -0.01111 -0.01909 -0.00525 -0.00734 186 16 H 1S 0.06695 -0.05888 0.05802 0.04149 0.00246 187 2S -0.10788 0.08553 0.05040 0.11877 -0.11549 188 3PX 0.00226 0.00806 -0.00415 0.00486 0.01182 189 3PY 0.00242 -0.00187 0.00145 0.00085 0.00108 190 3PZ 0.00309 -0.00534 -0.01582 -0.00420 -0.00535 191 17 H 1S 0.01161 -0.01443 0.04824 0.05690 -0.02013 192 2S -0.43018 0.54184 0.44940 -0.22962 0.30250 193 3PX 0.00459 0.00405 0.00018 -0.00126 -0.01019 194 3PY -0.00118 0.00136 -0.00582 -0.00673 0.00000 195 3PZ 0.00103 -0.00208 0.00641 0.00701 0.00051 196 18 H 1S -0.01160 0.01443 -0.04822 -0.05689 0.02015 197 2S 0.43014 -0.54190 -0.44946 0.22960 -0.30255 198 3PX -0.00459 -0.00405 -0.00018 0.00126 0.01019 199 3PY -0.00119 0.00136 -0.00582 -0.00673 -0.00001 200 3PZ -0.00103 0.00208 -0.00641 -0.00701 -0.00051 201 19 H 1S -0.06696 0.05888 -0.05801 -0.04149 -0.00244 202 2S 0.10787 -0.08545 -0.05044 -0.11875 0.11549 203 3PX -0.00226 -0.00806 0.00416 -0.00486 -0.01182 204 3PY 0.00242 -0.00187 0.00145 0.00085 0.00108 205 3PZ -0.00310 0.00534 0.01582 0.00420 0.00535 206 20 H 1S -0.02392 -0.00795 -0.00933 0.03510 -0.04894 207 2S 0.13211 -0.09064 0.19893 -0.40263 0.20472 208 3PX 0.00459 0.00102 0.00959 -0.00056 0.00035 209 3PY -0.00749 -0.00147 -0.00176 0.00252 0.00027 210 3PZ -0.00331 -0.00160 0.00931 -0.00255 -0.00242 211 21 H 1S -0.05885 -0.01120 0.04339 -0.04039 0.02368 212 2S -1.21057 -0.31408 0.22886 -0.08595 -0.41210 213 3PX 0.00172 -0.00111 0.00690 0.00664 -0.01022 214 3PY -0.00657 0.00126 0.00254 -0.00009 0.00787 215 3PZ 0.00601 0.00075 -0.00038 0.00206 -0.00282 216 22 H 1S 0.02392 0.00796 0.00934 -0.03510 0.04895 217 2S -0.13216 0.09064 -0.19894 0.40262 -0.20473 218 3PX -0.00459 -0.00102 -0.00960 0.00056 -0.00036 219 3PY -0.00749 -0.00147 -0.00176 0.00251 0.00027 220 3PZ 0.00331 0.00160 -0.00931 0.00255 0.00242 221 23 H 1S 0.05884 0.01121 -0.04339 0.04039 -0.02368 222 2S 1.21064 0.31410 -0.22881 0.08596 0.41216 223 3PX -0.00172 0.00111 -0.00690 -0.00664 0.01022 224 3PY -0.00657 0.00126 0.00254 -0.00009 0.00787 225 3PZ -0.00601 -0.00075 0.00038 -0.00206 0.00283 66 67 68 69 70 V V V V V Eigenvalues -- 0.40989 0.41248 0.47666 0.50450 0.52353 1 1 C 1S 0.00161 0.07416 0.00659 -0.01287 0.01103 2 2S -0.03470 -0.13108 -0.05772 0.04011 -0.07277 3 2PX -0.19110 -0.20802 0.02446 -0.10589 -0.31288 4 2PY -0.03439 -0.06465 0.15348 0.10356 0.03120 5 2PZ 0.00292 -0.14337 -0.18099 0.01312 -0.04408 6 3S 0.47387 -1.39103 0.12662 -0.01146 -0.01785 7 3PX -1.11636 0.00432 -0.03728 0.33126 0.39605 8 3PY -0.05445 -0.53268 -0.17762 -0.06004 0.07764 9 3PZ 0.11602 -0.68899 0.31886 0.22531 0.07441 10 4XX -0.00978 0.00532 -0.00524 -0.01017 0.01735 11 4YY 0.00227 0.00352 0.01261 0.03487 -0.01380 12 4ZZ 0.00983 -0.00652 -0.00511 -0.03472 0.00756 13 4XY -0.00312 -0.00849 -0.00607 -0.01013 -0.02606 14 4XZ 0.00837 -0.00129 0.01111 -0.00759 -0.00816 15 4YZ 0.00043 -0.00332 0.01941 -0.01610 -0.00935 16 2 O 1S -0.01641 -0.02120 -0.00766 0.00124 -0.00475 17 2S 0.01890 0.03297 0.07867 -0.08157 0.07454 18 2PX -0.07142 -0.17190 -0.02560 -0.10419 -0.08607 19 2PY -0.00970 0.01421 -0.00034 -0.14996 0.06820 20 2PZ -0.09618 -0.06335 -0.03589 0.04036 -0.01359 21 3S 0.35253 0.34384 -0.07132 0.39632 -0.20616 22 3PX -0.21522 -0.27002 0.08957 0.02918 0.04156 23 3PY 0.03955 0.08141 0.08162 0.23359 -0.05318 24 3PZ -0.18597 -0.02713 -0.06083 0.04193 0.02181 25 4XX 0.00110 -0.02036 0.00358 -0.04765 -0.01382 26 4YY -0.00223 0.00534 0.03227 0.05536 0.01885 27 4ZZ -0.01076 -0.00252 0.01673 -0.04400 0.02727 28 4XY 0.00510 0.02265 -0.00193 0.02510 0.01349 29 4XZ -0.00163 0.00050 0.00684 0.01915 -0.02351 30 4YZ 0.00246 0.01451 0.00811 0.02162 0.00032 31 3 C 1S 0.00000 0.00000 0.00251 -0.00990 0.00945 32 2S -0.00001 0.00000 0.04713 0.35852 -0.01079 33 2PX 0.00000 0.00000 0.09640 -0.54896 0.01578 34 2PY -0.08423 -0.25209 0.00002 0.00001 0.00000 35 2PZ 0.00001 -0.00003 -0.07215 -0.32147 0.00894 36 3S 0.00002 -0.00002 -0.12077 -0.86122 -0.01034 37 3PX 0.00000 0.00001 -0.10730 1.23131 0.13943 38 3PY -0.16783 0.08082 -0.00003 -0.00002 -0.00001 39 3PZ -0.00003 0.00002 0.33201 0.46107 0.07932 40 4XX 0.00000 0.00000 0.02471 0.01168 0.01154 41 4YY 0.00000 0.00000 -0.00653 -0.04482 -0.00310 42 4ZZ 0.00000 0.00000 -0.01562 0.03459 0.00553 43 4XY -0.00660 -0.00330 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00177 0.01426 0.02069 45 4YZ -0.00226 -0.01304 0.00000 0.00000 0.00000 46 4 C 1S -0.00160 -0.07416 0.00659 -0.01287 0.01103 47 2S 0.03471 0.13107 -0.05774 0.04010 -0.07276 48 2PX 0.19107 0.20804 0.02448 -0.10590 -0.31284 49 2PY -0.03439 -0.06469 -0.15349 -0.10353 -0.03117 50 2PZ -0.00291 0.14334 -0.18104 0.01309 -0.04407 51 3S -0.47419 1.39123 0.12653 -0.01139 -0.01789 52 3PX 1.11655 -0.00440 -0.03726 0.33126 0.39598 53 3PY -0.05452 -0.53271 0.17761 0.05998 -0.07766 54 3PZ -0.11611 0.68909 0.31886 0.22538 0.07433 55 4XX 0.00978 -0.00532 -0.00524 -0.01017 0.01735 56 4YY -0.00227 -0.00352 0.01261 0.03486 -0.01380 57 4ZZ -0.00984 0.00653 -0.00511 -0.03472 0.00755 58 4XY -0.00312 -0.00849 0.00607 0.01014 0.02606 59 4XZ -0.00837 0.00129 0.01111 -0.00759 -0.00816 60 4YZ 0.00044 -0.00333 -0.01941 0.01610 0.00934 61 5 H 1S 0.00000 0.00000 -0.08354 0.03960 -0.03581 62 2S 0.00000 0.00000 -0.14305 0.15425 0.00623 63 3PX 0.00000 0.00000 -0.00618 0.01743 0.01137 64 3PY -0.00464 -0.00795 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00369 0.01280 0.00031 66 6 H 1S 0.00000 0.00001 0.08518 -0.14617 0.00042 67 2S 0.00000 -0.00001 0.03305 -0.25853 -0.09022 68 3PX 0.00000 0.00000 -0.00345 0.01944 0.00354 69 3PY -0.00420 -0.00394 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00636 -0.00594 0.00879 71 7 O 1S 0.01641 0.02120 -0.00766 0.00124 -0.00476 72 2S -0.01890 -0.03297 0.07867 -0.08156 0.07453 73 2PX 0.07142 0.17190 -0.02561 -0.10419 -0.08606 74 2PY -0.00971 0.01421 0.00035 0.14996 -0.06820 75 2PZ 0.09619 0.06334 -0.03589 0.04037 -0.01358 76 3S -0.35256 -0.34384 -0.07130 0.39630 -0.20610 77 3PX 0.21520 0.27004 0.08956 0.02917 0.04154 78 3PY 0.03956 0.08140 -0.08162 -0.23359 0.05317 79 3PZ 0.18599 0.02713 -0.06084 0.04191 0.02181 80 4XX -0.00110 0.02036 0.00358 -0.04765 -0.01382 81 4YY 0.00223 -0.00533 0.03227 0.05537 0.01885 82 4ZZ 0.01076 0.00253 0.01673 -0.04400 0.02726 83 4XY 0.00510 0.02265 0.00193 -0.02510 -0.01349 84 4XZ 0.00163 -0.00049 0.00684 0.01914 -0.02351 85 4YZ 0.00246 0.01451 -0.00811 -0.02161 -0.00032 86 8 H 1S -0.02774 -0.03282 0.05780 -0.04212 0.04164 87 2S 0.07416 0.15293 0.04673 0.23418 0.11121 88 3PX 0.01308 -0.00127 -0.00709 0.00265 0.00917 89 3PY 0.00043 0.00240 0.01045 0.00401 -0.00619 90 3PZ 0.00118 0.00371 0.00755 0.00827 -0.00366 91 9 H 1S 0.02773 0.03283 0.05781 -0.04212 0.04165 92 2S -0.07414 -0.15291 0.04675 0.23417 0.11122 93 3PX -0.01308 0.00127 -0.00709 0.00265 0.00917 94 3PY 0.00043 0.00240 -0.01045 -0.00401 0.00619 95 3PZ -0.00118 -0.00371 0.00755 0.00827 -0.00366 96 10 C 1S -0.05512 0.07550 -0.00618 0.00870 -0.00327 97 2S -0.01617 -0.02625 -0.20731 0.26020 -0.26819 98 2PX 0.03826 -0.02298 0.04338 0.23256 0.30302 99 2PY 0.21146 -0.00770 -0.37507 0.07519 0.05998 100 2PZ 0.04661 0.21540 -0.17119 -0.01600 0.08144 101 3S 2.91248 -2.52995 0.15449 -0.20501 0.46489 102 3PX -0.00959 0.07212 -0.04045 -0.16143 -0.26320 103 3PY 2.77620 -0.77767 0.60749 -0.15732 -0.16638 104 3PZ -0.08223 1.90454 0.17333 0.01969 -0.15402 105 4XX -0.00409 -0.01012 0.01065 -0.02010 0.01592 106 4YY -0.01440 0.00844 -0.06362 0.04091 -0.02816 107 4ZZ 0.02136 0.00812 0.02420 0.04497 -0.05076 108 4XY -0.00077 -0.00144 0.00453 0.01564 0.01829 109 4XZ 0.00263 -0.00094 -0.00347 -0.00045 0.00251 110 4YZ 0.00323 -0.00886 0.01443 -0.00011 -0.00313 111 11 C 1S 0.05512 -0.07550 -0.00617 0.00870 -0.00327 112 2S 0.01618 0.02623 -0.20731 0.26020 -0.26819 113 2PX -0.03825 0.02298 0.04340 0.23255 0.30303 114 2PY 0.21146 -0.00768 0.37508 -0.07520 -0.06001 115 2PZ -0.04661 -0.21540 -0.17117 -0.01600 0.08145 116 3S -2.91243 2.53001 0.15423 -0.20497 0.46489 117 3PX 0.00980 -0.07219 -0.04055 -0.16140 -0.26320 118 3PY 2.77623 -0.77759 -0.60736 0.15732 0.16636 119 3PZ 0.08232 -1.90458 0.17343 0.01966 -0.15397 120 4XX 0.00409 0.01012 0.01065 -0.02010 0.01591 121 4YY 0.01440 -0.00844 -0.06362 0.04092 -0.02815 122 4ZZ -0.02136 -0.00812 0.02420 0.04497 -0.05076 123 4XY -0.00076 -0.00144 -0.00453 -0.01563 -0.01829 124 4XZ -0.00263 0.00094 -0.00348 -0.00045 0.00251 125 4YZ 0.00324 -0.00886 -0.01443 0.00011 0.00313 126 12 C 1S -0.04342 0.07636 0.00498 -0.00884 0.00289 127 2S 0.01319 -0.04588 0.01755 0.03197 -0.00423 128 2PX -0.06213 -0.08439 0.06587 0.13727 -0.03224 129 2PY -0.03192 0.12097 -0.00070 0.04516 -0.00723 130 2PZ -0.26902 -0.10613 0.19377 0.15856 -0.18734 131 3S 1.15963 -2.09104 -0.15193 0.11383 -0.10612 132 3PX -0.09825 -0.41426 -0.06570 -0.23431 0.16664 133 3PY -0.94199 1.34007 0.18100 -0.26834 0.13053 134 3PZ -0.98373 -0.98908 -0.33641 -0.29285 -0.02432 135 4XX -0.00240 -0.00306 -0.03558 0.00038 0.02066 136 4YY -0.01380 0.00180 0.02194 -0.01091 0.00283 137 4ZZ 0.01506 0.00241 0.01685 0.00557 -0.02115 138 4XY 0.00510 -0.00993 -0.00449 -0.01155 -0.00649 139 4XZ 0.00564 -0.00295 0.00818 -0.00372 -0.01361 140 4YZ 0.00860 -0.02035 -0.03937 -0.00537 0.02080 141 13 C 1S 0.02598 -0.02397 -0.00126 0.00058 -0.00429 142 2S 0.00394 0.00030 -0.02289 0.07732 -0.02775 143 2PX -0.04643 -0.06808 -0.05531 0.02333 0.05064 144 2PY -0.03124 -0.12361 -0.10875 -0.19680 0.14044 145 2PZ 0.02288 -0.04292 -0.16112 0.00485 -0.20540 146 3S -0.88020 0.75347 0.06144 -0.19286 0.06754 147 3PX -0.90484 0.26872 0.06918 -0.07554 -0.02137 148 3PY -0.01209 -0.76988 0.12914 0.24898 -0.19455 149 3PZ -0.11800 0.24039 0.25210 -0.06895 0.26617 150 4XX 0.01878 -0.00144 -0.02292 -0.02757 -0.03690 151 4YY -0.00033 -0.00548 0.01526 0.04759 -0.03008 152 4ZZ -0.01839 0.00675 0.00312 -0.00013 0.05090 153 4XY 0.00303 0.00628 -0.00195 -0.00831 0.03882 154 4XZ 0.00669 -0.01083 -0.00619 -0.00362 0.04295 155 4YZ 0.00007 -0.00023 -0.02303 -0.01114 -0.03963 156 14 C 1S -0.02598 0.02397 -0.00126 0.00058 -0.00429 157 2S -0.00393 -0.00030 -0.02290 0.07733 -0.02775 158 2PX 0.04645 0.06807 -0.05533 0.02335 0.05063 159 2PY -0.03125 -0.12360 0.10877 0.19680 -0.14042 160 2PZ -0.02287 0.04291 -0.16113 0.00486 -0.20540 161 3S 0.88015 -0.75350 0.06151 -0.19290 0.06747 162 3PX 0.90482 -0.26880 0.06921 -0.07558 -0.02144 163 3PY -0.01214 -0.76986 -0.12908 -0.24901 0.19452 164 3PZ 0.11799 -0.24041 0.25208 -0.06896 0.26617 165 4XX -0.01878 0.00144 -0.02293 -0.02756 -0.03691 166 4YY 0.00033 0.00549 0.01526 0.04759 -0.03008 167 4ZZ 0.01839 -0.00675 0.00312 -0.00013 0.05090 168 4XY 0.00303 0.00628 0.00195 0.00832 -0.03882 169 4XZ -0.00669 0.01083 -0.00619 -0.00362 0.04296 170 4YZ 0.00007 -0.00023 0.02303 0.01114 0.03963 171 15 C 1S 0.04342 -0.07636 0.00499 -0.00884 0.00289 172 2S -0.01320 0.04589 0.01756 0.03196 -0.00425 173 2PX 0.06211 0.08442 0.06586 0.13728 -0.03226 174 2PY -0.03195 0.12096 0.00068 -0.04518 0.00724 175 2PZ 0.26902 0.10613 0.19376 0.15856 -0.18734 176 3S -1.15935 2.09084 -0.15210 0.11391 -0.10611 177 3PX 0.09832 0.41420 -0.06583 -0.23427 0.16661 178 3PY -0.94198 1.33993 -0.18111 0.26841 -0.13052 179 3PZ 0.98349 0.98915 -0.33642 -0.29283 -0.02440 180 4XX 0.00240 0.00306 -0.03557 0.00038 0.02066 181 4YY 0.01379 -0.00179 0.02194 -0.01091 0.00283 182 4ZZ -0.01506 -0.00241 0.01686 0.00557 -0.02115 183 4XY 0.00510 -0.00993 0.00450 0.01155 0.00648 184 4XZ -0.00564 0.00295 0.00818 -0.00372 -0.01361 185 4YZ 0.00860 -0.02034 0.03938 0.00537 -0.02080 186 16 H 1S -0.06713 0.01193 0.06542 -0.04721 -0.00025 187 2S 0.26106 -0.37051 -0.11865 0.10560 -0.07043 188 3PX 0.00158 -0.00601 -0.00029 -0.00514 0.00229 189 3PY -0.00919 0.00544 0.00511 -0.00998 0.00072 190 3PZ 0.00498 -0.01390 -0.02339 -0.00414 0.01161 191 17 H 1S -0.01860 -0.08648 -0.05820 0.11099 -0.07615 192 2S -0.55534 0.92812 0.04997 -0.02821 -0.01865 193 3PX -0.00283 0.00229 0.00049 0.00242 0.00395 194 3PY 0.01542 -0.00174 -0.02787 0.00472 0.00239 195 3PZ -0.01226 -0.00370 0.01172 0.00672 -0.00847 196 18 H 1S 0.01861 0.08648 -0.05821 0.11099 -0.07615 197 2S 0.55534 -0.92813 0.05004 -0.02822 -0.01864 198 3PX 0.00283 -0.00229 0.00049 0.00242 0.00395 199 3PY 0.01542 -0.00174 0.02787 -0.00472 -0.00239 200 3PZ 0.01226 0.00370 0.01172 0.00671 -0.00847 201 19 H 1S 0.06713 -0.01193 0.06541 -0.04720 -0.00025 202 2S -0.26106 0.37050 -0.11866 0.10561 -0.07042 203 3PX -0.00158 0.00601 -0.00029 -0.00514 0.00229 204 3PY -0.00919 0.00544 -0.00510 0.00998 -0.00072 205 3PZ -0.00498 0.01390 -0.02339 -0.00414 0.01161 206 20 H 1S 0.00909 -0.03100 -0.04595 -0.04200 -0.24747 207 2S 0.23890 -0.06363 0.00692 0.05376 0.14069 208 3PX 0.00838 -0.00063 -0.00495 0.00228 0.01043 209 3PY -0.00109 -0.00851 0.00202 -0.00874 0.02014 210 3PZ 0.00895 -0.00543 0.00143 0.00289 0.01002 211 21 H 1S 0.05025 -0.00975 0.06670 0.00368 0.26250 212 2S -0.19604 -0.07072 -0.01399 -0.04661 -0.11705 213 3PX 0.01021 -0.00990 0.00695 0.00034 -0.01372 214 3PY 0.00297 -0.00442 -0.01151 -0.01357 -0.00287 215 3PZ -0.00113 -0.00090 0.00922 -0.00183 0.00535 216 22 H 1S -0.00910 0.03099 -0.04594 -0.04200 -0.24746 217 2S -0.23887 0.06362 0.00690 0.05378 0.14071 218 3PX -0.00838 0.00063 -0.00496 0.00228 0.01043 219 3PY -0.00109 -0.00851 -0.00202 0.00874 -0.02014 220 3PZ -0.00895 0.00544 0.00143 0.00289 0.01002 221 23 H 1S -0.05025 0.00975 0.06669 0.00369 0.26250 222 2S 0.19605 0.07073 -0.01397 -0.04661 -0.11705 223 3PX -0.01021 0.00989 0.00695 0.00035 -0.01372 224 3PY 0.00297 -0.00442 0.01151 0.01357 0.00287 225 3PZ 0.00113 0.00090 0.00922 -0.00183 0.00535 71 72 73 74 75 V V V V V Eigenvalues -- 0.53028 0.53934 0.55577 0.55953 0.58070 1 1 C 1S -0.00751 -0.02984 0.02102 -0.00703 0.00087 2 2S -0.03619 0.08945 -0.12347 -0.04628 -0.06833 3 2PX 0.20378 0.09813 -0.15002 0.23055 0.05786 4 2PY 0.13601 0.13845 0.11037 -0.30859 0.15303 5 2PZ -0.08003 0.05669 -0.21664 -0.03376 -0.07655 6 3S 0.09933 0.40601 0.06425 0.22936 0.28212 7 3PX -0.30983 0.09996 0.20724 -0.30831 -0.17034 8 3PY -0.14781 0.11995 -0.10801 0.47981 -0.13857 9 3PZ 0.22092 0.17987 0.17563 0.23017 0.14358 10 4XX -0.03475 0.00001 -0.01600 0.01537 0.01527 11 4YY 0.02758 -0.00646 -0.01420 -0.06282 0.01470 12 4ZZ -0.01614 0.00238 0.04184 0.02319 -0.03888 13 4XY -0.00840 -0.01680 -0.01317 0.02628 0.03916 14 4XZ 0.00917 -0.01520 -0.00499 -0.04561 -0.01012 15 4YZ 0.02698 -0.00577 0.02934 -0.00835 -0.04075 16 2 O 1S -0.00334 0.00832 -0.01488 0.00548 -0.00436 17 2S -0.11412 -0.07175 0.04784 -0.08660 -0.08813 18 2PX 0.06424 -0.02850 -0.01746 0.04676 0.03897 19 2PY -0.06955 -0.25851 -0.00049 -0.19317 0.00808 20 2PZ -0.09210 -0.00225 -0.14883 -0.05159 -0.08893 21 3S 0.57506 0.42372 0.09326 0.36642 0.33538 22 3PX 0.01033 0.24592 0.05100 0.00996 0.01317 23 3PY 0.25125 0.09162 0.11592 0.07186 0.12066 24 3PZ -0.07794 0.14712 -0.03521 -0.05420 -0.00500 25 4XX -0.02776 0.00583 -0.02557 -0.00256 -0.04643 26 4YY 0.01598 0.01529 0.02373 0.00467 -0.00039 27 4ZZ -0.06031 -0.01054 0.00943 -0.02155 -0.03722 28 4XY 0.01033 0.05133 0.00379 -0.00486 0.00507 29 4XZ 0.02381 0.04851 -0.01455 0.02975 0.01083 30 4YZ 0.01683 0.05155 0.01393 0.00923 0.00345 31 3 C 1S -0.01050 0.00000 0.00360 -0.01829 -0.01133 32 2S 0.19856 0.00001 0.03560 0.15080 0.14214 33 2PX -0.20842 -0.00001 0.10398 -0.13694 -0.06710 34 2PY 0.00005 -0.87330 0.00000 0.00006 0.00001 35 2PZ -0.38158 -0.00005 -0.26656 -0.29912 -0.11743 36 3S -0.48621 -0.00001 -0.12448 -0.15409 -0.26754 37 3PX 0.43531 0.00002 -0.03217 0.26085 0.17066 38 3PY -0.00009 1.45132 -0.00001 -0.00012 -0.00004 39 3PZ 0.86263 0.00010 0.85296 0.62937 0.52937 40 4XX 0.01227 0.00000 0.05163 0.03050 0.02269 41 4YY -0.02681 0.00000 -0.03044 -0.03201 -0.00549 42 4ZZ -0.00216 0.00000 -0.02337 -0.02029 -0.02892 43 4XY 0.00000 -0.06555 0.00000 0.00000 0.00000 44 4XZ 0.00463 0.00000 0.00101 -0.01645 0.01765 45 4YZ 0.00000 -0.05603 0.00000 0.00000 0.00000 46 4 C 1S -0.00751 0.02984 0.02102 -0.00703 0.00088 47 2S -0.03620 -0.08944 -0.12341 -0.04620 -0.06833 48 2PX 0.20379 -0.09810 -0.15000 0.23045 0.05778 49 2PY -0.13605 0.13846 -0.11041 0.30842 -0.15298 50 2PZ -0.08004 -0.05668 -0.21663 -0.03372 -0.07656 51 3S 0.09936 -0.40602 0.06380 0.22891 0.28205 52 3PX -0.30988 -0.10000 0.20721 -0.30781 -0.16996 53 3PY 0.14783 0.11996 0.10816 -0.47954 0.13839 54 3PZ 0.22101 -0.17985 0.17540 0.22986 0.14346 55 4XX -0.03475 -0.00001 -0.01600 0.01538 0.01527 56 4YY 0.02758 0.00646 -0.01420 -0.06283 0.01470 57 4ZZ -0.01614 -0.00238 0.04184 0.02320 -0.03888 58 4XY 0.00840 -0.01680 0.01317 -0.02627 -0.03915 59 4XZ 0.00916 0.01519 -0.00499 -0.04560 -0.01011 60 4YZ -0.02697 -0.00577 -0.02935 0.00835 0.04076 61 5 H 1S -0.10457 -0.00001 -0.20210 -0.15136 -0.19726 62 2S -0.20460 -0.00001 -0.34157 -0.17648 -0.15449 63 3PX 0.00235 0.00000 -0.01194 -0.01157 -0.00084 64 3PY 0.00000 -0.00877 0.00000 0.00000 0.00000 65 3PZ 0.01774 0.00000 0.01478 0.00881 -0.00757 66 6 H 1S -0.02583 0.00000 0.15595 0.04590 0.02806 67 2S 0.04293 0.00000 -0.00112 -0.08703 0.02589 68 3PX 0.00181 0.00000 -0.00071 0.00224 0.00205 69 3PY 0.00000 -0.01674 0.00000 0.00000 0.00000 70 3PZ 0.00572 0.00000 0.01933 0.00390 0.01741 71 7 O 1S -0.00333 -0.00832 -0.01488 0.00548 -0.00436 72 2S -0.11412 0.07174 0.04782 -0.08663 -0.08813 73 2PX 0.06424 0.02851 -0.01745 0.04675 0.03896 74 2PY 0.06958 -0.25850 0.00049 0.19317 -0.00809 75 2PZ -0.09209 0.00222 -0.14883 -0.05158 -0.08893 76 3S 0.57509 -0.42367 0.09337 0.36640 0.33530 77 3PX 0.01035 -0.24592 0.05094 0.01000 0.01319 78 3PY -0.25125 0.09162 -0.11594 -0.07187 -0.12063 79 3PZ -0.07797 -0.14712 -0.03522 -0.05412 -0.00497 80 4XX -0.02776 -0.00583 -0.02557 -0.00259 -0.04644 81 4YY 0.01598 -0.01530 0.02373 0.00467 -0.00039 82 4ZZ -0.06031 0.01054 0.00942 -0.02156 -0.03722 83 4XY -0.01033 0.05133 -0.00378 0.00485 -0.00507 84 4XZ 0.02381 -0.04851 -0.01456 0.02974 0.01082 85 4YZ -0.01683 0.05155 -0.01393 -0.00924 -0.00345 86 8 H 1S 0.05630 0.03647 0.21115 0.04191 -0.14205 87 2S 0.05489 -0.10259 -0.08031 0.12251 0.15114 88 3PX 0.00180 -0.00403 0.00508 0.01134 -0.00261 89 3PY 0.01088 0.00743 0.00319 -0.02277 -0.00413 90 3PZ 0.00167 0.00361 -0.00702 0.00000 0.00649 91 9 H 1S 0.05630 -0.03646 0.21116 0.04194 -0.14205 92 2S 0.05487 0.10260 -0.08022 0.12262 0.15115 93 3PX 0.00180 0.00403 0.00508 0.01134 -0.00261 94 3PY -0.01088 0.00743 -0.00319 0.02277 0.00413 95 3PZ 0.00167 -0.00361 -0.00702 0.00000 0.00649 96 10 C 1S 0.00168 -0.00127 0.00605 -0.00329 -0.00841 97 2S -0.00941 0.05810 -0.05154 -0.16341 -0.11847 98 2PX 0.02783 0.18404 -0.31850 0.02980 0.00905 99 2PY -0.00867 -0.08480 0.12143 -0.03605 0.05375 100 2PZ 0.04001 -0.06210 0.14596 0.09447 -0.12062 101 3S 0.11879 0.03357 0.10063 0.16472 0.19118 102 3PX -0.07771 -0.24328 0.24160 0.02661 -0.02091 103 3PY 0.00505 -0.02350 -0.27138 0.12572 -0.07313 104 3PZ -0.13707 -0.31931 -0.10027 -0.21179 0.21715 105 4XX -0.00496 -0.00382 -0.00436 0.00686 0.02036 106 4YY -0.00073 0.02095 0.00628 -0.02689 -0.00962 107 4ZZ 0.01538 0.00571 -0.01554 -0.00906 -0.05331 108 4XY -0.01066 -0.00723 -0.02396 0.00906 0.00406 109 4XZ 0.00121 -0.00820 -0.02601 -0.00824 -0.01445 110 4YZ -0.01146 0.00041 -0.00746 -0.02224 0.07407 111 11 C 1S 0.00168 0.00127 0.00606 -0.00329 -0.00842 112 2S -0.00940 -0.05812 -0.05156 -0.16341 -0.11843 113 2PX 0.02784 -0.18403 -0.31855 0.02975 0.00900 114 2PY 0.00869 -0.08477 -0.12139 0.03607 -0.05371 115 2PZ 0.04001 0.06210 0.14597 0.09447 -0.12067 116 3S 0.11862 -0.03355 0.10041 0.16469 0.19114 117 3PX -0.07774 0.24327 0.24164 0.02664 -0.02091 118 3PY -0.00490 -0.02356 0.27146 -0.12565 0.07313 119 3PZ -0.13704 0.31931 -0.10013 -0.21187 0.21714 120 4XX -0.00496 0.00382 -0.00436 0.00686 0.02036 121 4YY -0.00072 -0.02095 0.00628 -0.02689 -0.00960 122 4ZZ 0.01539 -0.00571 -0.01553 -0.00906 -0.05332 123 4XY 0.01066 -0.00724 0.02396 -0.00906 -0.00406 124 4XZ 0.00121 0.00820 -0.02600 -0.00823 -0.01446 125 4YZ 0.01146 0.00041 0.00746 0.02224 -0.07407 126 12 C 1S 0.01170 -0.01440 -0.01387 -0.00225 -0.01441 127 2S 0.00152 0.00266 -0.00240 0.12030 0.17328 128 2PX -0.15033 -0.09956 0.10892 0.19643 -0.01161 129 2PY -0.00530 -0.03524 0.12448 -0.11805 -0.23289 130 2PZ 0.04511 0.00846 -0.05012 -0.27141 -0.14943 131 3S -0.22367 0.34600 0.12785 -0.61158 -0.38976 132 3PX 0.14514 0.17022 -0.18099 -0.34574 0.00477 133 3PY 0.24192 -0.15771 -0.45085 0.55726 0.35529 134 3PZ -0.10329 0.19530 -0.05694 0.40781 0.30534 135 4XX 0.00028 0.00600 0.00835 -0.01757 0.02728 136 4YY 0.03170 -0.00940 0.00192 0.05062 -0.07757 137 4ZZ -0.01518 -0.00394 -0.02818 -0.01884 0.05921 138 4XY 0.03826 0.01514 0.00364 -0.03036 0.00648 139 4XZ 0.03532 -0.01259 0.02297 -0.01691 0.01457 140 4YZ 0.00360 0.00057 0.01587 0.00086 0.00106 141 13 C 1S -0.00610 0.00856 0.00211 0.00907 -0.00380 142 2S 0.00902 -0.05662 0.07634 -0.10777 0.00574 143 2PX 0.10156 0.01545 0.22928 -0.28238 -0.04810 144 2PY 0.42773 0.04788 -0.18179 -0.07170 -0.03940 145 2PZ 0.04226 -0.02810 0.08758 -0.10589 0.04285 146 3S -0.15981 0.06081 -0.10843 0.20535 0.19628 147 3PX -0.09026 -0.09298 -0.36387 0.41681 0.10213 148 3PY -0.61390 0.03166 0.31982 0.04035 0.02038 149 3PZ 0.01014 0.02272 -0.15276 0.10061 -0.05067 150 4XX 0.03861 0.00118 -0.00447 -0.00215 0.02266 151 4YY -0.07449 0.00282 0.04983 -0.00943 0.00605 152 4ZZ 0.01679 -0.00550 -0.01448 0.00526 -0.02806 153 4XY 0.00093 -0.00071 -0.01928 -0.00567 0.04918 154 4XZ -0.00297 0.01346 0.01953 -0.01088 0.00777 155 4YZ 0.00503 0.00078 -0.01752 0.00594 0.03673 156 14 C 1S -0.00610 -0.00856 0.00211 0.00907 -0.00380 157 2S 0.00901 0.05661 0.07634 -0.10774 0.00571 158 2PX 0.10152 -0.01545 0.22926 -0.28241 -0.04818 159 2PY -0.42775 0.04783 0.18180 0.07178 0.03941 160 2PZ 0.04224 0.02809 0.08757 -0.10590 0.04281 161 3S -0.15971 -0.06082 -0.10839 0.20528 0.19637 162 3PX -0.09014 0.09300 -0.36383 0.41686 0.10228 163 3PY 0.61395 0.03171 -0.31973 -0.04047 -0.02041 164 3PZ 0.01019 -0.02270 -0.15275 0.10063 -0.05062 165 4XX 0.03861 -0.00118 -0.00447 -0.00215 0.02265 166 4YY -0.07449 -0.00283 0.04983 -0.00944 0.00606 167 4ZZ 0.01679 0.00551 -0.01447 0.00526 -0.02806 168 4XY -0.00094 -0.00071 0.01928 0.00567 -0.04918 169 4XZ -0.00296 -0.01347 0.01953 -0.01089 0.00777 170 4YZ -0.00503 0.00078 0.01753 -0.00594 -0.03673 171 15 C 1S 0.01170 0.01440 -0.01386 -0.00225 -0.01441 172 2S 0.00154 -0.00267 -0.00238 0.12032 0.17332 173 2PX -0.15033 0.09956 0.10895 0.19652 -0.01160 174 2PY 0.00531 -0.03524 -0.12449 0.11808 0.23295 175 2PZ 0.04508 -0.00846 -0.05022 -0.27140 -0.14941 176 3S -0.22368 -0.34602 0.12757 -0.61188 -0.39007 177 3PX 0.14514 -0.17023 -0.18117 -0.34599 0.00464 178 3PY -0.24200 -0.15771 0.45070 -0.55738 -0.35547 179 3PZ -0.10324 -0.19530 -0.05684 0.40796 0.30551 180 4XX 0.00028 -0.00600 0.00835 -0.01757 0.02728 181 4YY 0.03171 0.00941 0.00193 0.05062 -0.07757 182 4ZZ -0.01518 0.00394 -0.02819 -0.01884 0.05920 183 4XY -0.03826 0.01513 -0.00364 0.03037 -0.00648 184 4XZ 0.03532 0.01259 0.02296 -0.01690 0.01456 185 4YZ -0.00360 0.00057 -0.01586 -0.00085 -0.00107 186 16 H 1S 0.11150 -0.03070 0.01093 0.10209 -0.32738 187 2S -0.13694 0.05980 0.10233 -0.28259 0.14182 188 3PX 0.02642 0.00357 0.00177 -0.02049 0.00652 189 3PY 0.01079 -0.00206 -0.01557 0.01558 -0.00836 190 3PZ 0.00419 0.00484 0.00498 0.00211 0.00103 191 17 H 1S 0.06204 -0.02997 0.05519 0.01034 -0.37785 192 2S 0.00061 -0.15504 -0.07238 0.03358 0.11081 193 3PX -0.00018 -0.00164 -0.00812 -0.00166 -0.00276 194 3PY 0.00217 -0.00357 0.00701 0.00203 -0.00705 195 3PZ 0.00130 0.00334 -0.00198 -0.00727 -0.00852 196 18 H 1S 0.06203 0.02997 0.05516 0.01034 -0.37786 197 2S 0.00064 0.15503 -0.07231 0.03355 0.11077 198 3PX -0.00018 0.00164 -0.00812 -0.00166 -0.00275 199 3PY -0.00217 -0.00357 -0.00701 -0.00203 0.00705 200 3PZ 0.00130 -0.00334 -0.00199 -0.00727 -0.00852 201 19 H 1S 0.11150 0.03072 0.01092 0.10210 -0.32742 202 2S -0.13695 -0.05981 0.10231 -0.28260 0.14178 203 3PX 0.02642 -0.00357 0.00177 -0.02050 0.00651 204 3PY -0.01079 -0.00206 0.01556 -0.01558 0.00836 205 3PZ 0.00419 -0.00484 0.00498 0.00211 0.00104 206 20 H 1S 0.09817 0.02101 -0.08374 0.05411 -0.05493 207 2S -0.03854 0.00045 -0.02190 -0.00509 -0.00038 208 3PX -0.00346 0.00556 -0.01065 0.01305 0.00706 209 3PY 0.01884 0.00548 -0.01388 -0.00505 0.00053 210 3PZ -0.00069 0.00574 -0.00209 0.00635 -0.00479 211 21 H 1S 0.03079 -0.00216 -0.01957 0.04138 -0.16673 212 2S 0.02900 -0.00242 -0.02835 0.01312 0.07712 213 3PX 0.00847 0.00657 -0.01548 -0.00088 0.00082 214 3PY 0.01755 0.00099 -0.01557 0.00747 0.00844 215 3PZ 0.00478 -0.00122 -0.00659 -0.00244 0.00279 216 22 H 1S 0.09818 -0.02100 -0.08372 0.05411 -0.05493 217 2S -0.03858 -0.00046 -0.02191 -0.00504 -0.00038 218 3PX -0.00347 -0.00556 -0.01066 0.01305 0.00706 219 3PY -0.01884 0.00548 0.01388 0.00505 -0.00053 220 3PZ -0.00069 -0.00574 -0.00209 0.00634 -0.00479 221 23 H 1S 0.03078 0.00218 -0.01959 0.04138 -0.16674 222 2S 0.02900 0.00241 -0.02835 0.01314 0.07714 223 3PX 0.00847 -0.00657 -0.01548 -0.00088 0.00082 224 3PY -0.01755 0.00099 0.01557 -0.00747 -0.00843 225 3PZ 0.00478 0.00122 -0.00659 -0.00244 0.00279 76 77 78 79 80 V V V V V Eigenvalues -- 0.59382 0.60289 0.61362 0.63380 0.63717 1 1 C 1S 0.02081 0.00790 -0.01738 -0.01523 -0.00930 2 2S -0.20917 -0.29376 0.08631 -0.04208 -0.05767 3 2PX 0.32176 -0.21828 -0.12404 -0.32357 -0.31969 4 2PY -0.47180 -0.07948 -0.26631 -0.06037 0.01991 5 2PZ -0.01942 -0.17027 0.13119 0.15494 0.02014 6 3S 1.10867 1.36381 -0.37019 0.07804 0.10212 7 3PX -0.95012 0.97247 0.12823 0.72176 0.89888 8 3PY 1.11545 0.39991 0.44541 -0.00885 0.04049 9 3PZ 0.37285 0.69044 -0.20489 -0.33519 -0.00127 10 4XX -0.02612 0.04113 -0.02191 0.01909 -0.01038 11 4YY 0.04341 0.00591 -0.02467 0.00723 -0.00202 12 4ZZ -0.01594 -0.02089 0.01513 -0.03818 0.00572 13 4XY 0.00740 0.00045 -0.01456 -0.04129 -0.00084 14 4XZ -0.02843 -0.02413 0.00377 -0.00104 0.02006 15 4YZ -0.00397 -0.00920 -0.00927 -0.01646 -0.00578 16 2 O 1S -0.00789 0.00934 0.00110 0.00849 0.00016 17 2S 0.11799 0.05952 -0.01880 -0.14804 0.04496 18 2PX -0.00636 -0.09040 0.00006 -0.03020 -0.07769 19 2PY -0.06504 0.05783 -0.06892 0.06717 0.03385 20 2PZ 0.05416 0.01698 -0.00794 -0.03272 -0.00088 21 3S 0.00763 -0.67515 0.16353 0.14609 -0.39758 22 3PX -0.13013 0.30054 -0.07880 0.10368 0.09084 23 3PY -0.04937 -0.12040 -0.01199 0.03109 -0.05047 24 3PZ -0.17704 0.08771 -0.00185 0.10948 0.06109 25 4XX 0.06877 -0.03863 0.01644 -0.07117 -0.01834 26 4YY 0.00597 0.02162 -0.00230 -0.02327 0.01043 27 4ZZ 0.02826 0.04403 -0.01010 -0.02543 0.01765 28 4XY -0.01199 0.02937 0.00977 0.02207 0.00569 29 4XZ 0.03703 -0.01856 0.00357 -0.01131 -0.02787 30 4YZ -0.01502 0.01203 0.00594 0.01369 0.01405 31 3 C 1S 0.00001 0.00000 -0.01134 -0.01705 0.00001 32 2S -0.00005 -0.00003 0.09294 0.06146 -0.00004 33 2PX 0.00005 0.00003 -0.10336 -0.16335 0.00010 34 2PY 0.16476 -0.05716 0.00001 0.00001 0.01910 35 2PZ 0.00009 0.00007 -0.08316 -0.07149 0.00003 36 3S 0.00004 0.00003 -0.02008 -0.02250 0.00002 37 3PX -0.00014 -0.00013 0.20992 0.61865 -0.00038 38 3PY -0.44023 0.17267 -0.00003 -0.00006 -0.04500 39 3PZ -0.00028 -0.00026 0.21380 0.64239 -0.00035 40 4XX -0.00001 -0.00001 -0.00703 0.02171 -0.00001 41 4YY 0.00001 0.00001 -0.00528 0.00015 0.00000 42 4ZZ 0.00001 0.00001 0.00254 -0.05538 0.00003 43 4XY -0.01026 0.02712 0.00001 0.00001 0.01790 44 4XZ 0.00000 -0.00001 0.00930 0.04146 -0.00002 45 4YZ 0.00170 -0.00353 0.00000 0.00000 -0.00371 46 4 C 1S -0.02080 -0.00790 -0.01739 -0.01523 0.00932 47 2S 0.20917 0.29377 0.08651 -0.04182 0.05772 48 2PX -0.32175 0.21844 -0.12393 -0.32318 0.32017 49 2PY -0.47199 -0.07959 0.26608 0.06019 0.01982 50 2PZ 0.01934 0.17023 0.13126 0.15499 -0.02035 51 3S -1.10851 -1.36376 -0.37099 0.07713 -0.10231 52 3PX 0.95007 -0.97282 0.12774 0.72050 -0.89986 53 3PY 1.11586 0.40015 -0.44473 0.00965 0.04044 54 3PZ -0.37266 -0.69033 -0.20521 -0.33539 0.00167 55 4XX 0.02613 -0.04113 -0.02191 0.01910 0.01036 56 4YY -0.04338 -0.00590 -0.02470 0.00721 0.00201 57 4ZZ 0.01593 0.02090 0.01514 -0.03818 -0.00568 58 4XY 0.00740 0.00043 0.01456 0.04129 -0.00089 59 4XZ 0.02845 0.02413 0.00378 -0.00104 -0.02006 60 4YZ -0.00399 -0.00921 0.00926 0.01645 -0.00580 61 5 H 1S 0.00008 0.00009 -0.05284 -0.36543 0.00021 62 2S 0.00010 0.00010 -0.08318 -0.21665 0.00011 63 3PX 0.00000 0.00000 0.00715 0.00330 0.00000 64 3PY 0.00921 -0.00168 0.00000 0.00000 -0.00419 65 3PZ 0.00000 0.00000 0.00136 -0.01697 0.00001 66 6 H 1S 0.00000 -0.00001 -0.05936 -0.09578 0.00006 67 2S 0.00003 0.00004 -0.02050 -0.22592 0.00015 68 3PX 0.00000 0.00000 0.00111 0.01041 -0.00001 69 3PY -0.00347 0.00183 0.00000 0.00000 0.00094 70 3PZ -0.00001 -0.00001 0.00627 0.03358 -0.00002 71 7 O 1S 0.00789 -0.00934 0.00110 0.00849 -0.00016 72 2S -0.11791 -0.05948 -0.01887 -0.14814 -0.04482 73 2PX 0.00633 0.09041 0.00012 -0.03008 0.07776 74 2PY -0.06511 0.05780 0.06893 -0.06714 0.03392 75 2PZ -0.05411 -0.01693 -0.00794 -0.03273 0.00089 76 3S -0.00795 0.67505 0.16388 0.14673 0.39752 77 3PX 0.13018 -0.30057 -0.07889 0.10354 -0.09098 78 3PY -0.04934 -0.12035 0.01191 -0.03123 -0.05044 79 3PZ 0.17703 -0.08775 -0.00186 0.10940 -0.06123 80 4XX -0.06876 0.03866 0.01643 -0.07115 0.01842 81 4YY -0.00596 -0.02162 -0.00231 -0.02328 -0.01041 82 4ZZ -0.02824 -0.04402 -0.01013 -0.02548 -0.01763 83 4XY -0.01198 0.02937 -0.00976 -0.02205 0.00571 84 4XZ -0.03704 0.01857 0.00357 -0.01129 0.02789 85 4YZ -0.01501 0.01204 -0.00594 -0.01367 0.01407 86 8 H 1S -0.07546 -0.00261 0.01191 -0.22450 -0.03978 87 2S -0.30940 -0.26582 0.04884 -0.06929 0.01939 88 3PX -0.00649 -0.02023 0.00778 0.01112 -0.00462 89 3PY -0.01215 0.00888 -0.02061 -0.00657 0.00099 90 3PZ -0.00234 -0.00257 -0.00375 0.00420 0.00156 91 9 H 1S 0.07549 0.00265 0.01197 -0.22441 0.04002 92 2S 0.30934 0.26578 0.04902 -0.06914 -0.01929 93 3PX 0.00649 0.02022 0.00779 0.01114 0.00460 94 3PY -0.01217 0.00887 0.02061 0.00657 0.00099 95 3PZ 0.00234 0.00257 -0.00375 0.00420 -0.00156 96 10 C 1S 0.01827 -0.04102 -0.03062 -0.00286 -0.02523 97 2S 0.02331 0.00031 0.05229 0.05514 0.04016 98 2PX 0.20399 0.22046 0.05860 -0.31425 -0.02404 99 2PY -0.04174 0.25460 -0.26296 -0.07836 -0.06962 100 2PZ -0.00455 -0.03708 -0.29200 -0.07917 -0.07115 101 3S -0.27757 0.40646 -0.48139 -0.18656 0.11471 102 3PX -0.25070 -0.23977 -0.09869 0.37935 -0.01550 103 3PY -0.09313 -0.07261 0.42639 0.12392 0.09955 104 3PZ 0.17675 -0.06538 0.50596 0.17004 -0.24893 105 4XX -0.01140 0.04687 0.02827 0.01443 0.00726 106 4YY 0.01323 -0.07414 -0.01606 -0.00135 0.01047 107 4ZZ 0.02456 -0.02712 -0.04944 -0.00198 -0.03906 108 4XY -0.00864 -0.00660 0.00447 -0.02296 -0.00134 109 4XZ -0.01773 -0.01521 -0.03508 0.05599 -0.01806 110 4YZ -0.00506 -0.00723 -0.02668 -0.01456 0.01110 111 11 C 1S -0.01826 0.04103 -0.03060 -0.00282 0.02524 112 2S -0.02327 -0.00033 0.05224 0.05507 -0.04027 113 2PX -0.20391 -0.22031 0.05851 -0.31430 0.02440 114 2PY -0.04182 0.25450 0.26303 0.07838 -0.06980 115 2PZ 0.00459 0.03719 -0.29191 -0.07906 0.07132 116 3S 0.27764 -0.40629 -0.48134 -0.18666 -0.11426 117 3PX 0.25062 0.23964 -0.09852 0.37954 0.01502 118 3PY -0.09297 -0.07246 -0.42650 -0.12400 0.09981 119 3PZ -0.17681 0.06518 0.50591 0.17030 0.24855 120 4XX 0.01139 -0.04688 0.02824 0.01441 -0.00728 121 4YY -0.01321 0.07415 -0.01604 -0.00134 -0.01046 122 4ZZ -0.02455 0.02714 -0.04942 -0.00193 0.03907 123 4XY -0.00865 -0.00660 -0.00448 0.02295 -0.00136 124 4XZ 0.01773 0.01521 -0.03506 0.05603 0.01799 125 4YZ -0.00507 -0.00724 0.02669 0.01456 0.01106 126 12 C 1S 0.00703 -0.00441 0.04121 0.00966 -0.02031 127 2S -0.10595 -0.05700 -0.33330 -0.08936 0.24838 128 2PX -0.33031 -0.16094 0.03428 -0.22433 -0.15930 129 2PY 0.12937 0.02826 0.19185 0.07731 -0.28811 130 2PZ 0.01813 0.41612 -0.19073 0.00275 -0.02007 131 3S 0.34120 0.50110 1.10123 0.36210 -0.99603 132 3PX 0.49367 0.32957 0.07980 0.29494 0.41770 133 3PY -0.26861 -0.40735 -0.36988 -0.13939 0.79514 134 3PZ -0.22045 -0.27096 0.38748 0.01480 0.47562 135 4XX 0.00799 -0.00189 0.02266 -0.01202 -0.02623 136 4YY -0.01419 -0.00526 -0.01984 0.00178 0.02420 137 4ZZ -0.00188 0.01231 0.01848 0.01528 0.00259 138 4XY -0.00996 0.02483 -0.00905 -0.00336 -0.01912 139 4XZ -0.02321 0.01718 0.02220 -0.05890 -0.01100 140 4YZ 0.01220 0.00882 -0.00423 -0.00535 -0.01991 141 13 C 1S 0.00744 0.00113 -0.01608 0.00240 0.03750 142 2S -0.18368 0.10274 0.08870 -0.05431 -0.36803 143 2PX 0.01137 0.17242 0.31950 -0.18553 -0.33090 144 2PY 0.19962 -0.05411 0.08560 0.01002 0.42721 145 2PZ -0.00730 0.10311 0.22428 -0.09798 -0.18144 146 3S 0.58019 -0.44023 0.01780 -0.07725 1.36346 147 3PX 0.18233 -0.51814 -0.47643 0.47475 1.10151 148 3PY -0.53194 0.44260 0.06568 -0.14808 -1.03253 149 3PZ 0.06935 -0.30644 -0.36436 0.20312 0.59274 150 4XX -0.02335 0.03533 0.00318 -0.01585 0.00275 151 4YY 0.01851 -0.00549 0.02246 -0.02339 0.03450 152 4ZZ -0.01082 -0.01664 -0.02035 0.01200 -0.02548 153 4XY 0.00832 -0.00659 -0.01919 0.00299 0.00441 154 4XZ 0.01750 -0.01918 0.00366 -0.01325 -0.00288 155 4YZ 0.00390 0.00168 0.00100 0.00880 0.00427 156 14 C 1S -0.00744 -0.00112 -0.01609 0.00235 -0.03749 157 2S 0.18371 -0.10278 0.08880 -0.05387 0.36805 158 2PX -0.01133 -0.17254 0.31957 -0.18515 0.33104 159 2PY 0.19959 -0.05404 -0.08555 -0.00950 0.42726 160 2PZ 0.00731 -0.10318 0.22431 -0.09779 0.18149 161 3S -0.58031 0.44031 0.01749 -0.07883 -1.36318 162 3PX -0.18244 0.51827 -0.47668 0.47344 -1.10200 163 3PY -0.53186 0.44250 -0.06579 0.14687 -1.03267 164 3PZ -0.06938 0.30656 -0.36440 0.20253 -0.59281 165 4XX 0.02335 -0.03533 0.00318 -0.01585 -0.00272 166 4YY -0.01851 0.00549 0.02245 -0.02343 -0.03448 167 4ZZ 0.01082 0.01664 -0.02034 0.01203 0.02546 168 4XY 0.00832 -0.00660 0.01919 -0.00298 0.00439 169 4XZ -0.01750 0.01918 0.00367 -0.01324 0.00290 170 4YZ 0.00391 0.00168 -0.00099 -0.00879 0.00427 171 15 C 1S -0.00703 0.00439 0.04122 0.00968 0.02028 172 2S 0.10600 0.05711 -0.33336 -0.08963 -0.24815 173 2PX 0.33035 0.16094 0.03442 -0.22405 0.15946 174 2PY 0.12936 0.02838 -0.19189 -0.07758 -0.28791 175 2PZ -0.01802 -0.41606 -0.19093 0.00260 0.02011 176 3S -0.34134 -0.50156 1.10146 0.36325 0.99517 177 3PX -0.49382 -0.32958 0.07964 0.29445 -0.41772 178 3PY -0.26852 -0.40755 0.36995 0.14010 0.79477 179 3PZ 0.22030 0.27085 0.38747 0.01428 -0.47578 180 4XX -0.00800 0.00190 0.02266 -0.01199 0.02624 181 4YY 0.01419 0.00526 -0.01983 0.00177 -0.02420 182 4ZZ 0.00188 -0.01232 0.01848 0.01527 -0.00261 183 4XY -0.00997 0.02484 0.00905 0.00334 -0.01913 184 4XZ 0.02322 -0.01718 0.02221 -0.05888 0.01107 185 4YZ 0.01219 0.00883 0.00423 0.00533 -0.01992 186 16 H 1S -0.02604 0.02089 0.08119 0.03245 -0.00231 187 2S 0.02507 0.15483 0.13305 0.01006 -0.23710 188 3PX 0.01748 0.00446 -0.00921 -0.00167 0.00882 189 3PY -0.01031 0.00029 0.00753 0.00016 0.01635 190 3PZ -0.00432 -0.00169 -0.00141 -0.00499 0.00758 191 17 H 1S -0.04740 0.18024 -0.12172 0.01494 0.04176 192 2S 0.13183 -0.05017 -0.02412 -0.05855 -0.25700 193 3PX 0.00362 -0.00151 -0.00790 0.01637 0.00643 194 3PY -0.00401 0.00328 -0.00936 -0.00309 0.00229 195 3PZ -0.00176 0.00254 -0.00623 0.00403 0.00801 196 18 H 1S 0.04742 -0.18021 -0.12180 0.01485 -0.04179 197 2S -0.13184 0.05019 -0.02407 -0.05828 0.25712 198 3PX -0.00362 0.00151 -0.00790 0.01636 -0.00645 199 3PY -0.00401 0.00328 0.00936 0.00309 0.00229 200 3PZ 0.00176 -0.00254 -0.00624 0.00402 -0.00802 201 19 H 1S 0.02600 -0.02094 0.08124 0.03249 0.00221 202 2S -0.02506 -0.15490 0.13305 0.01024 0.23702 203 3PX -0.01747 -0.00446 -0.00921 -0.00169 -0.00882 204 3PY -0.01030 0.00029 -0.00753 -0.00015 0.01635 205 3PZ 0.00432 0.00169 -0.00142 -0.00499 -0.00757 206 20 H 1S -0.00543 -0.10457 -0.07976 0.13883 -0.17878 207 2S -0.24817 0.17577 -0.13252 0.21491 -0.24460 208 3PX 0.00563 0.02502 0.00003 -0.00172 -0.00085 209 3PY 0.00421 0.00142 -0.00868 0.00384 0.00391 210 3PZ 0.00636 0.01341 -0.00566 0.00058 0.00126 211 21 H 1S -0.05371 0.16798 -0.14317 0.12109 -0.09567 212 2S -0.09508 0.14744 -0.09660 0.14227 -0.32076 213 3PX 0.01113 -0.02119 -0.01255 0.00424 -0.01426 214 3PY 0.00796 0.00668 0.00167 0.00643 0.00096 215 3PZ 0.00015 -0.00287 -0.00564 -0.00106 -0.00617 216 22 H 1S 0.00541 0.10456 -0.07969 0.13907 0.17862 217 2S 0.24818 -0.17578 -0.13244 0.21526 0.24435 218 3PX -0.00563 -0.02501 0.00002 -0.00172 0.00085 219 3PY 0.00420 0.00142 0.00869 -0.00383 0.00391 220 3PZ -0.00636 -0.01341 -0.00566 0.00057 -0.00126 221 23 H 1S 0.05373 -0.16796 -0.14319 0.12118 0.09553 222 2S 0.09506 -0.14744 -0.09660 0.14257 0.32066 223 3PX -0.01112 0.02119 -0.01254 0.00426 0.01426 224 3PY 0.00796 0.00668 -0.00167 -0.00643 0.00097 225 3PZ -0.00015 0.00287 -0.00563 -0.00106 0.00617 81 82 83 84 85 V V V V V Eigenvalues -- 0.65146 0.67810 0.68373 0.69695 0.72235 1 1 C 1S 0.00941 -0.00497 -0.01002 0.00396 0.00441 2 2S -0.08273 0.09390 0.09300 -0.20848 0.04682 3 2PX 0.02576 0.04847 -0.17904 0.02171 0.22913 4 2PY -0.33468 -0.23457 -0.10520 0.19954 0.23209 5 2PZ 0.14631 0.03542 0.12191 -0.14622 -0.05212 6 3S 0.44935 -1.25191 -0.09583 0.75698 -0.86792 7 3PX -0.44271 -0.05298 0.68601 0.07300 -1.27313 8 3PY 1.03679 0.75693 0.34793 -0.58108 -0.64543 9 3PZ -0.43052 -0.42892 -0.12949 0.23618 -0.07339 10 4XX -0.05111 -0.05136 0.01416 0.02354 -0.02972 11 4YY 0.03055 -0.02414 0.01360 0.00180 -0.01960 12 4ZZ 0.01346 0.02880 -0.01406 -0.02783 0.01095 13 4XY -0.00341 -0.01886 -0.00623 -0.02986 0.01019 14 4XZ 0.00279 0.03743 0.02358 0.00892 0.02627 15 4YZ 0.00256 0.00799 0.00242 0.03764 0.00419 16 2 O 1S -0.01212 -0.00073 0.00663 0.01110 -0.00870 17 2S -0.02817 -0.11933 0.09945 -0.00705 -0.00875 18 2PX 0.07547 0.09338 -0.10012 -0.07775 0.04599 19 2PY -0.10988 -0.00314 0.04315 0.14402 0.00030 20 2PZ -0.12358 -0.12080 0.12699 0.05624 -0.07390 21 3S 0.52199 0.46528 -0.49350 -0.36892 0.45887 22 3PX -0.20643 -0.22949 0.09962 0.23360 -0.24425 23 3PY 0.03641 -0.06033 -0.09434 -0.09161 0.08922 24 3PZ 0.04279 -0.02097 -0.05635 -0.05067 -0.12793 25 4XX 0.03069 0.01635 0.03122 -0.02633 0.02909 26 4YY -0.03058 -0.04299 0.02782 0.00189 0.00655 27 4ZZ -0.01816 -0.05258 0.02273 0.00992 -0.03863 28 4XY 0.02076 0.01389 -0.00815 0.01062 -0.01900 29 4XZ 0.00165 -0.01210 -0.00242 -0.01330 0.00700 30 4YZ 0.01379 -0.01732 0.00013 -0.00335 -0.02336 31 3 C 1S 0.00000 -0.01085 0.00000 0.00422 0.00000 32 2S 0.00000 -0.11653 0.00007 -0.10909 -0.00002 33 2PX 0.00001 0.00279 0.00000 0.06050 0.00001 34 2PY -0.19403 0.00008 0.15723 0.00003 0.06444 35 2PZ 0.00001 -0.17221 0.00008 -0.04578 -0.00002 36 3S -0.00001 0.39520 -0.00022 0.18101 0.00004 37 3PX -0.00004 -0.05074 0.00002 -0.16063 -0.00001 38 3PY 0.28961 -0.00019 -0.35610 -0.00007 -0.27728 39 3PZ -0.00006 0.29621 -0.00013 0.03401 0.00003 40 4XX -0.00001 -0.04663 0.00003 -0.02979 0.00000 41 4YY 0.00000 -0.01636 0.00000 0.01495 0.00000 42 4ZZ 0.00001 0.03135 -0.00002 0.01937 0.00001 43 4XY -0.02611 0.00000 0.00708 0.00000 -0.02766 44 4XZ 0.00000 0.01002 -0.00001 0.02501 0.00000 45 4YZ -0.01083 0.00000 0.00992 0.00000 0.02012 46 4 C 1S -0.00940 -0.00497 0.01003 0.00397 -0.00441 47 2S 0.08273 0.09382 -0.09302 -0.20856 -0.04680 48 2PX -0.02569 0.04857 0.17901 0.02179 -0.22912 49 2PY -0.33473 0.23441 -0.10537 -0.19950 0.23212 50 2PZ -0.14639 0.03537 -0.12194 -0.14630 0.05214 51 3S -0.44935 -1.25206 0.09678 0.75729 0.86773 52 3PX 0.44261 -0.05357 -0.68602 0.07275 1.27315 53 3PY 1.03681 -0.75643 0.34846 0.58099 -0.64556 54 3PZ 0.43070 -0.42899 0.12987 0.23642 0.07326 55 4XX 0.05111 -0.05138 -0.01411 0.02354 0.02970 56 4YY -0.03054 -0.02416 -0.01357 0.00181 0.01960 57 4ZZ -0.01346 0.02881 0.01404 -0.02783 -0.01094 58 4XY -0.00342 0.01885 -0.00627 0.02985 0.01020 59 4XZ -0.00279 0.03742 -0.02362 0.00891 -0.02626 60 4YZ 0.00255 -0.00800 0.00244 -0.03764 0.00420 61 5 H 1S 0.00004 0.04482 -0.00004 0.07074 0.00002 62 2S 0.00003 -0.29818 0.00014 -0.08261 -0.00005 63 3PX 0.00000 0.01080 -0.00001 0.02012 0.00000 64 3PY -0.01081 0.00001 0.01499 0.00000 0.01022 65 3PZ 0.00000 0.01710 -0.00001 0.01330 0.00000 66 6 H 1S 0.00000 -0.12332 0.00010 -0.13399 0.00001 67 2S 0.00002 0.13260 -0.00009 0.15239 0.00000 68 3PX 0.00000 -0.00795 0.00001 -0.01286 0.00000 69 3PY 0.00482 0.00000 -0.00988 0.00000 -0.00901 70 3PZ 0.00000 0.00338 0.00000 -0.00393 0.00000 71 7 O 1S 0.01211 -0.00073 -0.00663 0.01110 0.00870 72 2S 0.02819 -0.11944 -0.09934 -0.00707 0.00875 73 2PX -0.07547 0.09348 0.10007 -0.07772 -0.04596 74 2PY -0.10990 0.00317 0.04320 -0.14399 0.00030 75 2PZ 0.12358 -0.12094 -0.12691 0.05618 0.07388 76 3S -0.52202 0.46576 0.49322 -0.36881 -0.45883 77 3PX 0.20642 -0.22957 -0.09948 0.23360 0.24421 78 3PY 0.03642 0.06023 -0.09444 0.09159 0.08921 79 3PZ -0.04279 -0.02091 0.05637 -0.05065 0.12794 80 4XX -0.03068 0.01632 -0.03124 -0.02634 -0.02908 81 4YY 0.03058 -0.04302 -0.02778 0.00188 -0.00655 82 4ZZ 0.01816 -0.05261 -0.02268 0.00992 0.03862 83 4XY 0.02076 -0.01390 -0.00813 -0.01062 -0.01900 84 4XZ -0.00165 -0.01211 0.00244 -0.01330 -0.00700 85 4YZ 0.01379 0.01732 0.00011 0.00335 -0.02336 86 8 H 1S -0.16986 0.03915 0.02998 0.09257 -0.09735 87 2S 0.03278 -0.04948 -0.10454 -0.11885 0.09937 88 3PX -0.00013 -0.01686 -0.00229 0.01757 0.01870 89 3PY -0.00600 -0.02053 -0.00439 0.01776 0.00321 90 3PZ 0.01748 0.00248 -0.00304 -0.00107 0.00924 91 9 H 1S 0.16989 0.03909 -0.03005 0.09255 0.09735 92 2S -0.03277 -0.04929 0.10463 -0.11892 -0.09939 93 3PX 0.00013 -0.01685 0.00230 0.01757 -0.01871 94 3PY -0.00600 0.02052 -0.00440 -0.01776 0.00321 95 3PZ -0.01747 0.00249 0.00304 -0.00107 -0.00924 96 10 C 1S -0.04661 0.00048 0.00927 0.00134 -0.02997 97 2S 0.15800 -0.11651 0.16549 0.02157 0.00064 98 2PX -0.31744 0.10998 0.34974 0.20451 0.42038 99 2PY 0.10749 0.02208 -0.23237 -0.01980 0.22042 100 2PZ -0.08376 0.09049 -0.22717 -0.10939 0.08529 101 3S 0.06371 0.32384 -0.44641 -0.61865 -0.03357 102 3PX 0.39536 -0.38427 -0.60483 -0.27318 -0.96648 103 3PY 0.43453 -0.02630 0.11965 0.05623 0.05162 104 3PZ 0.13566 -0.26273 0.38012 0.61932 0.06854 105 4XX 0.03930 -0.01049 -0.00970 0.01222 0.02336 106 4YY -0.03510 -0.01414 0.05324 0.00240 -0.05266 107 4ZZ -0.03600 0.00812 0.00562 -0.02101 -0.02509 108 4XY 0.00620 -0.00203 -0.00831 0.01820 -0.01003 109 4XZ -0.00006 -0.02121 -0.00778 -0.04268 -0.02468 110 4YZ -0.00628 0.01330 -0.00304 -0.05928 0.00952 111 11 C 1S 0.04662 0.00045 -0.00927 0.00134 0.02997 112 2S -0.15802 -0.11664 -0.16542 0.02152 -0.00063 113 2PX 0.31750 0.10967 -0.34990 0.20439 -0.42035 114 2PY 0.10742 -0.02235 -0.23239 0.01968 0.22048 115 2PZ 0.08379 0.09070 0.22713 -0.10930 -0.08527 116 3S -0.06359 0.32440 0.44646 -0.61862 0.03352 117 3PX -0.39542 -0.38376 0.60525 -0.27299 0.96643 118 3PY 0.43467 0.02629 0.11974 -0.05606 0.05146 119 3PZ -0.13571 -0.26316 -0.38009 0.61922 -0.06861 120 4XX -0.03930 -0.01047 0.00970 0.01223 -0.02337 121 4YY 0.03510 -0.01420 -0.05322 0.00237 0.05265 122 4ZZ 0.03600 0.00809 -0.00562 -0.02101 0.02510 123 4XY 0.00620 0.00202 -0.00831 -0.01820 -0.01003 124 4XZ 0.00006 -0.02120 0.00782 -0.04268 0.02468 125 4YZ -0.00630 -0.01331 -0.00307 0.05928 0.00953 126 12 C 1S -0.01866 -0.00613 -0.02425 -0.01290 0.01326 127 2S 0.16013 0.00728 0.15447 -0.00909 -0.00101 128 2PX 0.17616 -0.54950 0.00793 -0.18455 0.23693 129 2PY -0.04965 -0.04664 -0.06660 0.20479 -0.06628 130 2PZ 0.29941 0.15061 -0.03831 -0.35621 0.08952 131 3S -0.60926 -0.09126 -1.07222 -0.02215 0.12377 132 3PX -0.33864 1.67707 -0.04672 0.22131 -0.59430 133 3PY -0.01786 0.22098 0.28783 -0.71687 0.27858 134 3PZ -0.50963 -0.46536 0.29429 1.10970 -0.50902 135 4XX -0.01579 0.01374 -0.00057 -0.05393 -0.01956 136 4YY -0.00255 -0.00126 -0.01154 0.03771 0.02165 137 4ZZ 0.00328 -0.01935 -0.02416 -0.00819 0.01853 138 4XY -0.02161 -0.01377 0.00929 -0.00079 -0.03405 139 4XZ -0.01300 0.00632 -0.00752 0.01090 -0.04692 140 4YZ 0.00535 -0.00023 0.00162 -0.00113 -0.00512 141 13 C 1S -0.01117 0.00896 -0.00903 0.01815 -0.00751 142 2S 0.06399 -0.12841 0.04942 -0.05859 -0.02366 143 2PX -0.21834 -0.01633 -0.19511 -0.20970 -0.13964 144 2PY -0.19050 -0.25063 -0.43579 -0.18431 -0.00517 145 2PZ -0.07914 -0.08109 -0.15504 0.12835 -0.08816 146 3S -0.41641 1.05188 -0.33318 0.36485 -0.11346 147 3PX 0.49765 0.05691 0.36552 0.44438 0.69909 148 3PY 0.26940 0.63784 1.10663 0.40565 -0.62616 149 3PZ 0.14371 0.39509 0.31656 -0.39210 0.36898 150 4XX -0.02700 0.03240 0.02745 0.02947 -0.03624 151 4YY -0.01843 0.02984 -0.04057 0.00879 0.00289 152 4ZZ 0.02639 -0.03146 -0.00222 -0.00175 0.01100 153 4XY -0.00143 0.02986 0.00164 -0.04640 -0.00740 154 4XZ -0.00877 0.03921 0.01145 0.00773 -0.04710 155 4YZ -0.00230 -0.00888 0.00422 0.03606 -0.00110 156 14 C 1S 0.01117 0.00898 0.00902 0.01815 0.00751 157 2S -0.06401 -0.12849 -0.04928 -0.05860 0.02363 158 2PX 0.21828 -0.01623 0.19513 -0.20963 0.13965 159 2PY -0.19046 0.25021 -0.43608 0.18421 -0.00516 160 2PZ 0.07911 -0.08098 0.15504 0.12841 0.08815 161 3S 0.41657 1.05229 0.33207 0.36493 0.11363 162 3PX -0.49755 0.05688 -0.36561 0.44424 -0.69913 163 3PY 0.26932 -0.63674 1.10738 -0.40534 -0.62617 164 3PZ -0.14363 0.39493 -0.31673 -0.39226 -0.36897 165 4XX 0.02701 0.03238 -0.02748 0.02946 0.03624 166 4YY 0.01844 0.02988 0.04054 0.00879 -0.00288 167 4ZZ -0.02640 -0.03146 0.00225 -0.00175 -0.01100 168 4XY -0.00144 -0.02986 0.00165 0.04640 -0.00740 169 4XZ 0.00878 0.03919 -0.01149 0.00772 0.04711 170 4YZ -0.00230 0.00889 0.00423 -0.03606 -0.00110 171 15 C 1S 0.01865 -0.00612 0.02425 -0.01289 -0.01325 172 2S -0.16003 0.00725 -0.15440 -0.00914 0.00101 173 2PX -0.17621 -0.54947 -0.00735 -0.18458 -0.23703 174 2PY -0.04956 0.04669 -0.06653 -0.20480 -0.06627 175 2PZ -0.29941 0.15071 0.03830 -0.35619 -0.08949 176 3S 0.60894 -0.09068 1.07210 -0.02171 -0.12375 177 3PX 0.33878 1.67705 0.04512 0.22141 0.59453 178 3PY -0.01799 -0.22098 0.28779 0.71695 0.27846 179 3PZ 0.50960 -0.46567 -0.29428 1.10961 0.50899 180 4XX 0.01578 0.01372 0.00057 -0.05393 0.01956 181 4YY 0.00256 -0.00124 0.01153 0.03771 -0.02165 182 4ZZ -0.00328 -0.01932 0.02418 -0.00818 -0.01854 183 4XY -0.02162 0.01378 0.00928 0.00080 -0.03406 184 4XZ 0.01301 0.00633 0.00752 0.01090 0.04692 185 4YZ 0.00535 0.00024 0.00161 0.00113 -0.00512 186 16 H 1S -0.11685 -0.03220 -0.18366 0.07956 0.10428 187 2S 0.01433 -0.10430 -0.10183 0.16309 -0.12888 188 3PX 0.00163 -0.01578 -0.01064 0.00769 -0.02092 189 3PY -0.01372 0.00132 -0.01910 -0.01920 0.01775 190 3PZ -0.01263 0.00059 -0.00239 -0.00483 -0.00438 191 17 H 1S 0.13286 0.02831 -0.09020 0.00376 0.15223 192 2S -0.19245 0.09080 0.03236 -0.29265 -0.11696 193 3PX 0.00154 -0.00860 0.00579 -0.01551 0.02072 194 3PY 0.00135 -0.00229 -0.01212 0.00609 0.01497 195 3PZ 0.00988 0.00041 0.00107 0.00211 0.00526 196 18 H 1S -0.13289 0.02845 0.09013 0.00380 -0.15216 197 2S 0.19247 0.09064 -0.03236 -0.29261 0.11699 198 3PX -0.00154 -0.00860 -0.00578 -0.01551 -0.02072 199 3PY 0.00135 0.00228 -0.01212 -0.00609 0.01497 200 3PZ -0.00989 0.00041 -0.00108 0.00210 -0.00526 201 19 H 1S 0.11682 -0.03203 0.18363 0.07960 -0.10427 202 2S -0.01437 -0.10428 0.10190 0.16318 0.12886 203 3PX -0.00162 -0.01577 0.01065 0.00770 0.02092 204 3PY -0.01371 -0.00134 -0.01910 0.01919 0.01775 205 3PZ 0.01263 0.00059 0.00239 -0.00484 0.00438 206 20 H 1S 0.02064 -0.11437 0.06277 0.24616 -0.15561 207 2S -0.14394 -0.14532 0.15216 0.03455 -0.29231 208 3PX -0.01806 -0.03173 0.00639 0.00486 -0.00958 209 3PY -0.01381 0.00660 -0.00704 -0.03063 -0.00423 210 3PZ -0.01054 -0.01632 0.00572 -0.00676 -0.01947 211 21 H 1S -0.04931 -0.06519 0.09023 -0.02761 -0.12724 212 2S 0.04705 0.01745 0.03117 -0.11066 -0.31362 213 3PX -0.00999 -0.00570 0.00081 -0.02395 -0.02422 214 3PY -0.00572 -0.02554 -0.01534 0.01264 -0.00693 215 3PZ -0.00291 0.00518 -0.00550 -0.02993 0.00018 216 22 H 1S -0.02064 -0.11449 -0.06274 0.24615 0.15558 217 2S 0.14391 -0.14551 -0.15205 0.03449 0.29230 218 3PX 0.01806 -0.03173 -0.00637 0.00486 0.00958 219 3PY -0.01381 -0.00660 -0.00704 0.03063 -0.00423 220 3PZ 0.01054 -0.01633 -0.00571 -0.00676 0.01947 221 23 H 1S 0.04930 -0.06528 -0.09016 -0.02765 0.12724 222 2S -0.04702 0.01733 -0.03112 -0.11064 0.31360 223 3PX 0.00999 -0.00571 -0.00079 -0.02395 0.02421 224 3PY -0.00572 0.02553 -0.01536 -0.01264 -0.00693 225 3PZ 0.00291 0.00519 0.00550 -0.02992 -0.00018 86 87 88 89 90 V V V V V Eigenvalues -- 0.74459 0.78938 0.79157 0.80506 0.80640 1 1 C 1S -0.02106 -0.00988 -0.01591 0.03163 -0.00135 2 2S -0.32133 -0.03667 0.12843 -0.23412 0.08783 3 2PX -0.15081 -0.22168 -0.14442 0.01126 0.19462 4 2PY -0.18243 -0.28967 -0.08101 0.09846 0.02781 5 2PZ -0.23932 0.04619 -0.02587 0.32506 0.01749 6 3S 0.59404 0.08321 -0.30301 0.46008 -0.06958 7 3PX 0.43850 1.16815 0.30384 -0.17023 -0.27478 8 3PY 0.22377 1.91195 0.03803 -0.42352 -0.20653 9 3PZ 0.61581 -0.60435 -0.02630 -1.20794 -0.23398 10 4XX 0.02408 -0.03297 -0.00829 -0.01179 0.01100 11 4YY -0.07089 0.02656 0.02722 -0.01624 0.03209 12 4ZZ -0.02504 -0.00690 -0.04575 0.06012 -0.03799 13 4XY -0.01615 -0.02429 0.01912 0.00023 -0.05259 14 4XZ 0.00926 0.03131 -0.02552 0.00044 -0.00997 15 4YZ -0.01274 0.00083 -0.03800 0.02962 -0.08280 16 2 O 1S 0.01326 0.00170 -0.00090 -0.00172 0.00731 17 2S -0.12985 -0.07914 0.20688 -0.00187 -0.06025 18 2PX -0.09750 0.01262 0.25029 -0.00015 -0.04388 19 2PY 0.10240 0.03614 0.02475 0.02226 0.15291 20 2PZ 0.03112 -0.04354 0.06409 -0.04015 -0.00665 21 3S -0.33253 0.01877 -0.41801 0.10143 0.11084 22 3PX 0.23193 -0.02675 -0.09170 -0.07499 0.10142 23 3PY -0.27352 -0.17803 -0.04262 0.02840 -0.14497 24 3PZ -0.02451 0.09321 -0.12601 0.11080 -0.07585 25 4XX -0.08613 -0.00800 0.03829 0.00506 0.02956 26 4YY -0.03700 -0.04217 0.07140 0.00674 -0.06383 27 4ZZ -0.00239 -0.02165 0.07081 -0.01163 -0.01794 28 4XY -0.01825 0.03706 -0.00244 -0.00713 0.04517 29 4XZ -0.02558 -0.03253 0.00061 -0.02244 0.03641 30 4YZ -0.00908 0.00242 0.00644 0.00161 0.00081 31 3 C 1S -0.00254 0.00011 0.06763 0.00000 -0.01756 32 2S -0.43370 -0.00019 -0.12146 0.00006 0.29200 33 2PX 0.01209 0.00016 0.12323 0.00007 0.35551 34 2PY -0.00001 -0.07172 0.00012 0.04059 -0.00001 35 2PZ 0.01951 -0.00042 -0.29459 -0.00006 -0.31606 36 3S 0.91735 0.00009 0.07704 -0.00006 -0.43115 37 3PX 0.29456 -0.00096 -0.69187 -0.00025 -1.16101 38 3PY 0.00002 0.10658 -0.00017 -0.07635 0.00003 39 3PZ 0.05120 0.00090 0.64790 0.00009 0.63936 40 4XX 0.04098 0.00021 0.12137 -0.00002 -0.13388 41 4YY -0.02243 -0.00002 -0.00836 0.00003 0.09714 42 4ZZ -0.05599 0.00003 0.02269 0.00000 0.04436 43 4XY 0.00000 -0.00129 0.00000 -0.00420 0.00000 44 4XZ 0.03787 -0.00009 -0.05372 0.00000 -0.00156 45 4YZ 0.00000 0.01209 -0.00002 0.00271 0.00000 46 4 C 1S -0.02106 0.00984 -0.01594 -0.03164 -0.00133 47 2S -0.32132 0.03703 0.12833 0.23419 0.08772 48 2PX -0.15082 0.22120 -0.14509 -0.01116 0.19470 49 2PY 0.18244 -0.28945 0.08189 0.09852 -0.02795 50 2PZ -0.23928 -0.04632 -0.02568 -0.32507 0.01768 51 3S 0.59403 -0.08377 -0.30289 -0.46023 -0.06951 52 3PX 0.43853 -1.16721 0.30734 0.17009 -0.27523 53 3PY -0.22376 1.91187 -0.04386 -0.42360 0.20739 54 3PZ 0.61579 0.60459 -0.02836 1.20786 -0.23468 55 4XX 0.02408 0.03294 -0.00840 0.01179 0.01100 56 4YY -0.07089 -0.02649 0.02730 0.01625 0.03207 57 4ZZ -0.02503 0.00678 -0.04576 -0.06014 -0.03795 58 4XY 0.01615 -0.02437 -0.01904 0.00025 0.05258 59 4XZ 0.00926 -0.03140 -0.02541 -0.00044 -0.00997 60 4YZ 0.01274 0.00094 0.03800 0.02969 0.08280 61 5 H 1S -0.23627 0.00042 0.27012 -0.00001 0.06593 62 2S -0.00034 -0.00065 -0.47917 -0.00007 -0.53754 63 3PX 0.01298 -0.00006 -0.04085 -0.00001 -0.01515 64 3PY 0.00000 0.00504 -0.00001 -0.00178 0.00000 65 3PZ -0.00161 0.00009 0.06057 0.00000 0.02011 66 6 H 1S -0.04920 0.00120 0.74253 -0.00006 -0.40406 67 2S -0.50647 -0.00019 -0.03166 0.00025 1.35568 68 3PX 0.00927 0.00007 0.04109 -0.00001 -0.07196 69 3PY 0.00000 0.00071 0.00000 -0.00042 0.00000 70 3PZ 0.01673 0.00000 0.00306 0.00000 0.00069 71 7 O 1S 0.01326 -0.00171 -0.00089 0.00172 0.00731 72 2S -0.12983 0.07982 0.20663 0.00183 -0.06023 73 2PX -0.09751 -0.01184 0.25033 0.00015 -0.04389 74 2PY -0.10240 0.03611 -0.02487 0.02216 -0.15292 75 2PZ 0.03111 0.04374 0.06395 0.04013 -0.00666 76 3S -0.33258 -0.02011 -0.41788 -0.10137 0.11096 77 3PX 0.23193 0.02644 -0.09182 0.07500 0.10135 78 3PY 0.27352 -0.17794 0.04318 0.02853 0.14491 79 3PZ -0.02448 -0.09358 -0.12572 -0.11082 -0.07581 80 4XX -0.08612 0.00811 0.03827 -0.00505 0.02957 81 4YY -0.03700 0.04241 0.07127 -0.00678 -0.06381 82 4ZZ -0.00238 0.02188 0.07073 0.01162 -0.01795 83 4XY 0.01825 0.03708 0.00233 -0.00715 -0.04516 84 4XZ -0.02558 0.03253 0.00050 0.02246 0.03640 85 4YZ 0.00908 0.00240 -0.00644 0.00161 -0.00082 86 8 H 1S -0.15405 -0.03280 -0.25865 -0.26487 -0.32842 87 2S 0.21709 -0.07283 0.27821 1.08576 0.18095 88 3PX -0.00577 0.00099 0.01720 0.00340 0.01299 89 3PY -0.00543 0.00838 -0.00916 -0.02278 -0.01625 90 3PZ 0.03861 -0.00564 0.02237 0.05317 0.00602 91 9 H 1S -0.15409 0.03209 -0.25877 0.26466 -0.32855 92 2S 0.21717 0.07365 0.27809 -1.08556 0.18164 93 3PX -0.00576 -0.00093 0.01721 -0.00339 0.01299 94 3PY 0.00543 0.00841 0.00913 -0.02276 0.01626 95 3PZ 0.03861 0.00571 0.02236 -0.05316 0.00606 96 10 C 1S 0.00553 0.01507 0.01200 -0.01186 0.01500 97 2S -0.25016 -0.09658 0.03176 0.02517 -0.25043 98 2PX 0.16387 0.19455 0.14221 0.03595 -0.03034 99 2PY 0.04231 -0.03588 0.05807 -0.35370 0.10351 100 2PZ 0.13929 -0.08959 -0.12268 0.23081 -0.08416 101 3S 0.75078 0.26932 -0.07698 1.09863 0.23062 102 3PX -0.24924 -0.90847 -0.17441 -0.20581 0.09947 103 3PY -0.10207 -0.24280 -0.08575 1.79047 -0.21045 104 3PZ -0.49906 0.08850 0.31618 -1.30128 0.43472 105 4XX -0.01180 -0.01406 -0.01995 -0.01889 -0.01044 106 4YY -0.02736 0.00772 0.01183 0.06620 -0.01552 107 4ZZ 0.02767 0.01892 0.02582 -0.03695 0.01228 108 4XY 0.03050 -0.00521 0.01839 -0.00115 -0.00413 109 4XZ -0.06256 -0.00384 -0.00655 0.00235 0.02083 110 4YZ 0.00677 -0.01016 -0.03922 -0.00230 -0.07195 111 11 C 1S 0.00553 -0.01503 0.01205 0.01187 0.01499 112 2S -0.25018 0.09674 0.03146 -0.02532 -0.25036 113 2PX 0.16388 -0.19409 0.14284 -0.03597 -0.03037 114 2PY -0.04230 -0.03605 -0.05791 -0.35375 -0.10335 115 2PZ 0.13931 0.08924 -0.12296 -0.23087 -0.08407 116 3S 0.75088 -0.26957 -0.07604 -1.09848 0.23077 117 3PX -0.24926 0.90788 -0.17731 0.20597 0.09960 118 3PY 0.10211 -0.24260 0.08624 1.79054 0.20945 119 3PZ -0.49920 -0.08765 0.31648 1.30161 0.43445 120 4XX -0.01181 0.01400 -0.02000 0.01888 -0.01044 121 4YY -0.02735 -0.00767 0.01187 -0.06621 -0.01550 122 4ZZ 0.02768 -0.01884 0.02587 0.03696 0.01226 123 4XY -0.03050 -0.00527 -0.01837 -0.00115 0.00413 124 4XZ -0.06257 0.00381 -0.00655 -0.00233 0.02084 125 4YZ -0.00677 -0.01005 0.03925 -0.00226 0.07194 126 12 C 1S 0.00885 -0.00543 0.00121 -0.00601 -0.01185 127 2S -0.08838 0.05949 0.05552 -0.03243 -0.05198 128 2PX 0.12441 0.48367 -0.07388 0.07093 0.14359 129 2PY -0.04769 0.09631 0.06317 0.18580 0.20497 130 2PZ 0.30147 -0.10605 0.02708 0.18607 0.00200 131 3S -0.21616 -0.17184 0.16089 0.61665 0.14942 132 3PX -0.52106 -2.30656 0.16166 -0.57216 -0.16823 133 3PY 0.52915 -0.36383 -0.31618 -0.80151 -0.64178 134 3PZ -0.72919 0.68621 0.06787 -0.75598 0.24756 135 4XX 0.01014 0.01203 0.02280 -0.00026 0.00793 136 4YY 0.00717 -0.02089 -0.02037 -0.03233 -0.00798 137 4ZZ -0.03594 0.00586 0.01612 0.02746 -0.02629 138 4XY -0.02653 0.01993 0.00187 0.00439 0.00922 139 4XZ 0.01679 0.01524 -0.02634 0.01720 -0.00893 140 4YZ 0.00606 0.00157 -0.00748 -0.00598 -0.01017 141 13 C 1S -0.01578 0.00148 0.00185 -0.01438 -0.01374 142 2S -0.01844 0.02669 0.07721 0.13186 -0.11848 143 2PX -0.06225 0.13651 -0.04208 0.22681 0.01599 144 2PY 0.14693 0.27245 0.00645 0.14547 0.01877 145 2PZ 0.19656 0.22957 0.03253 -0.31442 -0.05005 146 3S -0.26565 -0.34618 -0.13018 -0.51129 0.25497 147 3PX 0.05204 -0.75462 0.13529 -1.06231 -0.27047 148 3PY -0.29370 -1.13676 -0.01410 -0.59835 0.19514 149 3PZ -0.47891 -1.15860 -0.10566 0.76706 -0.00190 150 4XX -0.02534 -0.04510 -0.00398 0.02785 -0.02683 151 4YY -0.00586 0.02358 0.00404 0.01730 0.00550 152 4ZZ -0.00981 0.01521 0.01578 -0.06505 -0.02423 153 4XY -0.00434 -0.00519 -0.00543 -0.00783 -0.00194 154 4XZ -0.00857 -0.00841 -0.00072 -0.04084 0.02170 155 4YZ 0.04143 -0.00928 0.02666 0.02981 -0.02205 156 14 C 1S -0.01578 -0.00147 0.00185 0.01437 -0.01375 157 2S -0.01843 -0.02641 0.07730 -0.13193 -0.11842 158 2PX -0.06225 -0.13662 -0.04165 -0.22678 0.01614 159 2PY -0.14693 0.27245 -0.00729 0.14545 -0.01881 160 2PZ 0.19655 -0.22946 0.03323 0.31438 -0.05028 161 3S -0.26568 0.34567 -0.13133 0.51143 0.25487 162 3PX 0.05200 0.75501 0.13286 1.06209 -0.27106 163 3PY 0.29366 -1.13674 0.01771 -0.59851 -0.19487 164 3PZ -0.47889 1.15820 -0.10922 -0.76705 -0.00113 165 4XX -0.02534 0.04510 -0.00412 -0.02786 -0.02681 166 4YY -0.00585 -0.02357 0.00412 -0.01730 0.00550 167 4ZZ -0.00982 -0.01515 0.01583 0.06503 -0.02426 168 4XY 0.00434 -0.00518 0.00545 -0.00783 0.00195 169 4XZ -0.00857 0.00840 -0.00076 0.04086 0.02169 170 4YZ -0.04143 -0.00938 -0.02663 0.02981 0.02203 171 15 C 1S 0.00885 0.00543 0.00119 0.00600 -0.01184 172 2S -0.08839 -0.05925 0.05567 0.03239 -0.05208 173 2PX 0.12440 -0.48388 -0.07234 -0.07084 0.14350 174 2PY 0.04765 0.09622 -0.06342 0.18567 -0.20495 175 2PZ 0.30145 0.10614 0.02675 -0.18604 0.00213 176 3S -0.21602 0.17195 0.16042 -0.61659 0.14971 177 3PX -0.52106 2.30686 0.15437 0.57203 -0.16804 178 3PY -0.52898 -0.36311 0.31718 -0.80119 0.64167 179 3PZ -0.72911 -0.68600 0.06986 0.75601 0.24672 180 4XX 0.01014 -0.01197 0.02283 0.00026 0.00793 181 4YY 0.00717 0.02083 -0.02042 0.03232 -0.00797 182 4ZZ -0.03594 -0.00580 0.01613 -0.02747 -0.02630 183 4XY 0.02652 0.01993 -0.00193 0.00439 -0.00922 184 4XZ 0.01679 -0.01531 -0.02629 -0.01721 -0.00892 185 4YZ -0.00606 0.00160 0.00747 -0.00597 0.01016 186 16 H 1S -0.01299 -0.06118 -0.04854 -0.08280 -0.09303 187 2S -0.29203 0.27598 0.25942 0.46188 0.34977 188 3PX -0.00669 0.01639 0.00116 0.00009 -0.00180 189 3PY 0.00596 -0.01650 -0.00841 -0.02313 -0.02781 190 3PZ -0.00089 0.00253 0.00265 0.01704 0.00206 191 17 H 1S 0.07619 -0.08844 0.17321 0.06208 0.22355 192 2S 0.07998 0.21960 -0.33350 -1.12618 -0.61115 193 3PX -0.02282 0.02046 -0.00898 0.00355 0.00636 194 3PY -0.00010 -0.01254 0.00996 0.01315 0.01308 195 3PZ 0.00754 -0.01249 0.02130 0.04028 0.03000 196 18 H 1S 0.07617 0.08892 0.17293 -0.06193 0.22360 197 2S 0.07994 -0.22050 -0.33289 1.12580 -0.61165 198 3PX -0.02281 -0.02049 -0.00891 -0.00355 0.00636 199 3PY 0.00011 -0.01257 -0.00993 0.01315 -0.01310 200 3PZ 0.00754 0.01255 0.02126 -0.04026 0.03002 201 19 H 1S -0.01299 0.06104 -0.04869 0.08274 -0.09298 202 2S -0.29200 -0.27528 0.26013 -0.46164 0.34964 203 3PX -0.00669 -0.01639 0.00121 -0.00009 -0.00180 204 3PY -0.00596 -0.01648 0.00846 -0.02311 0.02780 205 3PZ -0.00089 -0.00252 0.00266 -0.01704 0.00207 206 20 H 1S -0.01376 0.08296 0.07830 -0.10818 -0.22739 207 2S 0.15913 -0.27873 0.09364 0.64735 -0.09464 208 3PX 0.02872 -0.02752 0.00524 0.02642 0.00503 209 3PY -0.00165 0.00891 -0.00580 0.01813 -0.00218 210 3PZ -0.00819 -0.00333 -0.00088 0.00291 -0.01061 211 21 H 1S -0.24049 -0.09223 -0.00588 0.27267 -0.06872 212 2S -0.10772 0.42627 -0.00364 -0.84573 -0.13351 213 3PX 0.01238 0.00594 0.00096 -0.01099 -0.00844 214 3PY 0.01629 0.00584 0.00970 -0.02145 -0.01018 215 3PZ -0.00241 0.01495 -0.00628 -0.04724 0.01451 216 22 H 1S -0.01376 -0.08263 0.07855 0.10805 -0.22747 217 2S 0.15917 0.27901 0.09281 -0.64743 -0.09416 218 3PX 0.02872 0.02753 0.00516 -0.02642 0.00505 219 3PY 0.00165 0.00893 0.00577 0.01813 0.00217 220 3PZ -0.00819 0.00333 -0.00089 -0.00292 -0.01061 221 23 H 1S -0.24047 0.09220 -0.00616 -0.27274 -0.06855 222 2S -0.10772 -0.42622 -0.00236 0.84568 -0.13411 223 3PX 0.01238 -0.00593 0.00097 0.01098 -0.00844 224 3PY -0.01629 0.00580 -0.00972 -0.02145 0.01019 225 3PZ -0.00241 -0.01497 -0.00624 0.04725 0.01448 91 92 93 94 95 V V V V V Eigenvalues -- 0.81955 0.82980 0.83536 0.83963 0.84304 1 1 C 1S -0.00762 0.00794 -0.00247 -0.00150 -0.00056 2 2S 0.22521 0.01046 0.14665 -0.14262 0.12124 3 2PX 0.10583 0.11956 -0.03327 0.22049 -0.01293 4 2PY -0.06618 0.10522 -0.24477 0.07335 0.02073 5 2PZ -0.17215 0.12579 -0.04080 0.10702 -0.24266 6 3S -0.72788 -0.56727 -0.39790 0.35157 0.04057 7 3PX -0.11270 -0.72686 0.47173 -0.33761 -0.30238 8 3PY 0.19674 -0.95903 0.69430 -0.27169 0.11966 9 3PZ 0.33549 -0.67668 -0.16631 -0.29041 0.56967 10 4XX 0.00805 0.00164 0.02039 -0.00692 -0.01117 11 4YY 0.02101 -0.01040 0.02115 0.01163 0.01371 12 4ZZ -0.03784 -0.00581 -0.04327 -0.02523 0.01786 13 4XY -0.01625 0.02211 0.01024 -0.02678 0.00921 14 4XZ -0.00698 0.01571 0.00704 -0.00037 0.00741 15 4YZ -0.00697 -0.00236 -0.03036 -0.01001 -0.06785 16 2 O 1S 0.00129 -0.00207 0.00117 0.00391 -0.00157 17 2S -0.02662 -0.02064 -0.03685 -0.03040 -0.01277 18 2PX 0.02301 0.01690 -0.02062 0.10504 0.00427 19 2PY 0.00573 0.04224 -0.00702 0.08575 0.10179 20 2PZ -0.06190 0.01076 0.09073 -0.06369 -0.07556 21 3S 0.10863 0.29577 0.05322 0.05739 0.03383 22 3PX -0.14404 -0.12017 0.00784 -0.15958 -0.10264 23 3PY -0.04064 0.04837 -0.06256 -0.05420 -0.11069 24 3PZ 0.09738 -0.02563 -0.04059 0.13319 0.04941 25 4XX -0.00341 0.00940 -0.00567 -0.00478 0.00532 26 4YY -0.03274 0.00723 -0.02707 -0.02571 -0.01133 27 4ZZ 0.02123 -0.02759 0.00064 0.01369 -0.01914 28 4XY -0.01896 -0.01420 0.00336 -0.01318 0.00712 29 4XZ 0.02580 0.00824 0.01277 0.02237 -0.02168 30 4YZ 0.02704 -0.01062 0.00182 0.03082 -0.00385 31 3 C 1S -0.01160 0.00000 0.00000 0.00097 0.00747 32 2S 0.09997 0.00000 0.00008 0.03004 -0.18735 33 2PX -0.33003 0.00004 0.00020 -0.29699 -0.24127 34 2PY -0.00001 0.03612 -0.02520 -0.00002 -0.00002 35 2PZ 0.45358 -0.00005 -0.00017 0.28396 0.14106 36 3S -0.12912 0.00000 -0.00024 0.02608 0.52792 37 3PX 0.76117 -0.00011 -0.00049 0.43489 0.74249 38 3PY 0.00003 -0.10734 0.04127 0.00004 0.00007 39 3PZ -1.11875 0.00011 0.00053 -0.80448 -0.57618 40 4XX 0.08621 -0.00001 -0.00004 0.09381 0.00643 41 4YY 0.02904 0.00000 0.00000 0.04214 -0.01185 42 4ZZ -0.12611 0.00001 0.00003 -0.11505 0.01981 43 4XY 0.00000 -0.00710 0.00345 0.00000 0.00000 44 4XZ -0.03049 0.00000 0.00001 -0.03662 -0.00737 45 4YZ 0.00001 0.01743 -0.00213 0.00001 0.00000 46 4 C 1S -0.00762 -0.00794 0.00247 -0.00150 -0.00055 47 2S 0.22515 -0.01047 -0.14663 -0.14274 0.12104 48 2PX 0.10581 -0.11958 0.03315 0.22050 -0.01290 49 2PY 0.06619 0.10522 -0.24472 -0.07352 -0.02094 50 2PZ -0.17213 -0.12573 0.04089 0.10706 -0.24241 51 3S -0.72761 0.56725 0.39773 0.35194 0.04082 52 3PX -0.11266 0.72688 -0.47131 -0.33787 -0.30269 53 3PY -0.19683 -0.95913 0.69426 0.27219 -0.11895 54 3PZ 0.33554 0.67649 0.16615 -0.29029 0.56876 55 4XX 0.00805 -0.00165 -0.02037 -0.00693 -0.01119 56 4YY 0.02101 0.01040 -0.02116 0.01162 0.01367 57 4ZZ -0.03783 0.00581 0.04326 -0.02519 0.01791 58 4XY 0.01625 0.02212 0.01024 0.02678 -0.00921 59 4XZ -0.00698 -0.01571 -0.00706 -0.00037 0.00740 60 4YZ 0.00697 -0.00234 -0.03040 0.00999 0.06782 61 5 H 1S -0.41689 0.00003 0.00008 -0.33195 0.11863 62 2S 1.23006 -0.00012 -0.00043 0.96780 0.17245 63 3PX -0.00715 0.00000 0.00000 -0.01603 0.00477 64 3PY 0.00000 0.00597 0.00733 0.00000 0.00000 65 3PZ -0.06753 0.00001 0.00002 -0.04289 -0.00395 66 6 H 1S 0.23204 -0.00003 -0.00013 0.37249 0.00053 67 2S -0.93750 0.00012 0.00059 -0.79667 -0.68716 68 3PX 0.04181 -0.00001 -0.00003 0.04771 0.02762 69 3PY 0.00000 -0.00341 -0.00113 0.00000 0.00000 70 3PZ -0.00900 0.00000 0.00001 -0.00736 -0.02211 71 7 O 1S 0.00129 0.00207 -0.00117 0.00391 -0.00157 72 2S -0.02662 0.02064 0.03690 -0.03037 -0.01274 73 2PX 0.02301 -0.01690 0.02055 0.10504 0.00426 74 2PY -0.00573 0.04222 -0.00691 -0.08574 -0.10179 75 2PZ -0.06191 -0.01077 -0.09062 -0.06374 -0.07560 76 3S 0.10858 -0.29575 -0.05333 0.05731 0.03388 77 3PX -0.14401 0.12016 -0.00764 -0.15956 -0.10273 78 3PY 0.04064 0.04838 -0.06266 0.05415 0.11062 79 3PZ 0.09740 0.02563 0.04044 0.13322 0.04950 80 4XX -0.00341 -0.00939 0.00568 -0.00477 0.00532 81 4YY -0.03274 -0.00724 0.02709 -0.02569 -0.01131 82 4ZZ 0.02123 0.02758 -0.00063 0.01369 -0.01914 83 4XY 0.01896 -0.01421 0.00335 0.01318 -0.00710 84 4XZ 0.02579 -0.00825 -0.01277 0.02236 -0.02169 85 4YZ -0.02705 -0.01062 0.00184 -0.03083 0.00385 86 8 H 1S -0.05038 -0.04820 0.21038 -0.09783 -0.02404 87 2S 0.48053 0.41916 -0.38677 -0.16941 0.45064 88 3PX 0.00242 -0.00101 -0.00420 -0.00047 -0.00919 89 3PY -0.00024 0.00163 0.01716 -0.00049 -0.02294 90 3PZ 0.02594 0.02384 -0.02278 -0.01299 0.01496 91 9 H 1S -0.05043 0.04817 -0.21036 -0.09797 -0.02429 92 2S 0.48058 -0.41922 0.38660 -0.16912 0.45162 93 3PX 0.00242 0.00101 0.00421 -0.00047 -0.00919 94 3PY 0.00024 0.00163 0.01714 0.00050 0.02297 95 3PZ 0.02595 -0.02384 0.02278 -0.01297 0.01501 96 10 C 1S 0.01815 0.01960 -0.02067 -0.01343 0.01374 97 2S -0.27040 0.06284 0.26232 0.04697 0.21840 98 2PX 0.03399 -0.04950 0.00879 0.03675 -0.14352 99 2PY 0.21206 -0.00388 0.02129 -0.09419 -0.11390 100 2PZ -0.19716 -0.57779 0.27828 0.13460 -0.10355 101 3S 0.79759 -1.47605 -0.56072 -0.34698 -0.97360 102 3PX -0.00650 0.23675 -0.19363 -0.07762 0.13679 103 3PY -0.73406 0.23412 0.19743 0.25601 0.72534 104 3PZ 0.72532 3.18744 -0.57821 -0.25312 0.12531 105 4XX -0.01589 -0.01192 0.02019 -0.00073 -0.01513 106 4YY 0.00244 0.01468 0.00023 -0.00624 -0.00482 107 4ZZ 0.00877 0.00387 -0.02220 -0.01818 0.07385 108 4XY -0.00934 -0.00279 0.00218 0.00141 -0.02233 109 4XZ 0.01156 0.01101 -0.00954 -0.00011 -0.01172 110 4YZ -0.06184 -0.02900 0.05527 0.00378 -0.08326 111 11 C 1S 0.01815 -0.01960 0.02067 -0.01342 0.01375 112 2S -0.27042 -0.06286 -0.26250 0.04682 0.21828 113 2PX 0.03398 0.04947 -0.00873 0.03676 -0.14349 114 2PY -0.21199 -0.00392 0.02116 0.09418 0.11381 115 2PZ -0.19715 0.57772 -0.27831 0.13451 -0.10370 116 3S 0.79786 1.47607 0.56158 -0.34662 -0.97366 117 3PX -0.00646 -0.23668 0.19361 -0.07753 0.13689 118 3PY 0.73384 0.23427 0.19807 -0.25581 -0.72489 119 3PZ 0.72513 -3.18732 0.57835 -0.25310 0.12575 120 4XX -0.01589 0.01191 -0.02018 -0.00074 -0.01513 121 4YY 0.00245 -0.01467 -0.00023 -0.00624 -0.00485 122 4ZZ 0.00878 -0.00386 0.02217 -0.01817 0.07387 123 4XY 0.00934 -0.00279 0.00217 -0.00141 0.02234 124 4XZ 0.01157 -0.01100 0.00955 -0.00011 -0.01169 125 4YZ 0.06184 -0.02898 0.05522 -0.00375 0.08329 126 12 C 1S -0.00792 0.01381 0.03044 -0.00153 0.01044 127 2S -0.02331 -0.06562 -0.28517 -0.03611 0.01427 128 2PX -0.02194 0.04569 0.10121 -0.00408 -0.04039 129 2PY 0.18068 -0.33956 -0.37924 0.15371 -0.25254 130 2PZ 0.02242 0.27185 -0.09586 -0.01783 -0.24172 131 3S 0.09720 -0.89051 0.45519 -0.24184 0.04866 132 3PX 0.10427 -0.48981 -0.47028 0.05255 0.04041 133 3PY -0.70829 1.65469 1.02296 -0.24899 0.89844 134 3PZ -0.22932 -2.11867 0.07064 0.32033 0.98900 135 4XX -0.02397 0.02033 -0.03552 -0.00181 0.05677 136 4YY 0.01291 0.04262 0.11758 0.01410 -0.00750 137 4ZZ 0.00012 -0.06541 -0.06272 -0.03115 -0.02193 138 4XY 0.00524 0.00465 0.00824 0.02452 -0.00973 139 4XZ 0.01133 0.00697 0.01184 -0.00450 0.02282 140 4YZ 0.01916 0.05468 -0.01766 -0.01172 -0.05651 141 13 C 1S -0.00176 0.00528 0.00083 -0.00137 -0.01322 142 2S 0.02195 -0.01177 -0.03731 -0.26673 0.33474 143 2PX 0.12938 0.19736 0.25897 -0.12194 -0.11920 144 2PY -0.01187 0.13549 -0.04871 -0.06787 0.08168 145 2PZ -0.32128 -0.03891 -0.23881 0.35513 0.00082 146 3S -0.06953 0.23537 0.13125 0.74627 -0.37192 147 3PX -0.43645 -0.89896 -0.84928 0.08383 0.58892 148 3PY 0.11959 -1.00307 -0.06195 0.34533 -0.21369 149 3PZ 0.59708 0.09487 0.84639 -0.68827 0.02900 150 4XX 0.04865 0.00593 0.00786 -0.04688 -0.04059 151 4YY 0.00947 0.01390 -0.00501 -0.01437 0.05295 152 4ZZ -0.06209 -0.00232 0.00294 0.03460 0.00732 153 4XY -0.04025 -0.01678 -0.03396 0.00480 0.09748 154 4XZ -0.02423 0.01004 -0.00065 0.06024 0.04493 155 4YZ 0.03038 -0.00560 0.00328 -0.10193 0.04996 156 14 C 1S -0.00176 -0.00529 -0.00082 -0.00137 -0.01322 157 2S 0.02196 0.01179 0.03729 -0.26670 0.33481 158 2PX 0.12937 -0.19738 -0.25888 -0.12208 -0.11941 159 2PY 0.01187 0.13547 -0.04869 0.06785 -0.08173 160 2PZ -0.32131 0.03889 0.23866 0.35526 0.00109 161 3S -0.06962 -0.23544 -0.13154 0.74622 -0.37198 162 3PX -0.43645 0.89895 0.84893 0.08435 0.58956 163 3PY -0.11963 -1.00307 -0.06191 -0.34541 0.21390 164 3PZ 0.59713 -0.09485 -0.84613 -0.68872 0.02802 165 4XX 0.04866 -0.00594 -0.00782 -0.04689 -0.04062 166 4YY 0.00946 -0.01389 0.00500 -0.01437 0.05297 167 4ZZ -0.06210 0.00232 -0.00296 0.03461 0.00732 168 4XY 0.04024 -0.01680 -0.03391 -0.00482 -0.09749 169 4XZ -0.02424 -0.01004 0.00059 0.06025 0.04494 170 4YZ -0.03038 -0.00560 0.00327 0.10192 -0.04995 171 15 C 1S -0.00793 -0.01381 -0.03045 -0.00154 0.01043 172 2S -0.02326 0.06562 0.28517 -0.03597 0.01438 173 2PX -0.02195 -0.04570 -0.10121 -0.00418 -0.04047 174 2PY -0.18077 -0.33953 -0.37933 -0.15393 0.25241 175 2PZ 0.02242 -0.27187 0.09601 -0.01779 -0.24164 176 3S 0.09722 0.89064 -0.45511 -0.24189 0.04837 177 3PX 0.10436 0.48994 0.47027 0.05296 0.04039 178 3PY 0.70865 1.65449 1.02347 0.24956 -0.89832 179 3PZ -0.22924 2.11877 -0.07140 0.32043 0.98887 180 4XX -0.02397 -0.02032 0.03548 -0.00180 0.05680 181 4YY 0.01289 -0.04263 -0.11759 0.01404 -0.00757 182 4ZZ 0.00013 0.06541 0.06274 -0.03110 -0.02190 183 4XY -0.00523 0.00465 0.00824 -0.02451 0.00972 184 4XZ 0.01134 -0.00697 -0.01185 -0.00451 0.02282 185 4YZ -0.01916 0.05469 -0.01772 0.01171 0.05650 186 16 H 1S 0.00216 0.13810 0.31300 -0.03036 0.00693 187 2S 0.34883 -0.91561 -1.15040 0.11423 -0.48620 188 3PX -0.00103 -0.00248 0.00832 0.00533 0.00438 189 3PY -0.01985 0.04271 0.06375 -0.01807 0.03090 190 3PZ 0.01885 0.00221 -0.01603 -0.01261 -0.00708 191 17 H 1S 0.09625 -0.24350 0.20864 -0.02826 0.34531 192 2S -0.95497 1.38789 -0.68413 0.29966 -0.02271 193 3PX 0.00655 -0.00764 0.00898 -0.00308 0.00259 194 3PY 0.02366 -0.03109 0.04532 -0.01010 -0.00321 195 3PZ 0.03616 -0.04705 0.02490 -0.02141 0.01960 196 18 H 1S 0.09624 0.24360 -0.20885 -0.02835 0.34520 197 2S -0.95509 -1.38806 0.68391 0.29992 -0.02219 198 3PX 0.00655 0.00764 -0.00898 -0.00309 0.00258 199 3PY -0.02366 -0.03109 0.04532 0.01013 0.00323 200 3PZ 0.03617 0.04706 -0.02489 -0.02142 0.01958 201 19 H 1S 0.00210 -0.13813 -0.31299 -0.03053 0.00679 202 2S 0.34910 0.91563 1.15069 0.11487 -0.48576 203 3PX -0.00103 0.00248 -0.00832 0.00533 0.00437 204 3PY 0.01986 0.04271 0.06376 0.01811 -0.03087 205 3PZ 0.01886 -0.00221 0.01604 -0.01259 -0.00707 206 20 H 1S 0.12471 -0.00849 -0.00561 -0.31649 -0.27166 207 2S -0.60301 0.23324 0.73689 0.38534 0.70410 208 3PX -0.03205 0.01626 0.01346 0.01922 0.04227 209 3PY -0.00900 0.00481 0.03174 0.00664 0.00227 210 3PZ 0.00277 -0.00293 -0.02638 -0.02465 -0.00250 211 21 H 1S -0.17712 0.05029 -0.00887 0.23672 -0.09799 212 2S 0.54213 -0.12227 -0.42649 -0.96023 0.26888 213 3PX -0.00273 -0.00466 0.01052 -0.01735 -0.00371 214 3PY -0.00316 0.01066 -0.01087 -0.02862 0.02175 215 3PZ 0.03927 -0.01425 -0.01802 -0.03963 0.01106 216 22 H 1S 0.12469 0.00842 0.00589 -0.31649 -0.27157 217 2S -0.60299 -0.23314 -0.73738 0.38491 0.70330 218 3PX -0.03205 -0.01625 -0.01348 0.01921 0.04225 219 3PY 0.00900 0.00481 0.03174 -0.00663 -0.00225 220 3PZ 0.00277 0.00293 0.02639 -0.02464 -0.00248 221 23 H 1S -0.17708 -0.05031 0.00884 0.23673 -0.09800 222 2S 0.54205 0.12236 0.42678 -0.96001 0.26938 223 3PX -0.00273 0.00466 -0.01051 -0.01735 -0.00371 224 3PY 0.00316 0.01066 -0.01086 0.02862 -0.02176 225 3PZ 0.03927 0.01426 0.01803 -0.03962 0.01108 96 97 98 99 100 V V V V V Eigenvalues -- 0.85230 0.87123 0.87789 0.88192 0.90555 1 1 C 1S -0.01844 -0.00131 -0.00031 -0.00960 0.00832 2 2S 0.16734 -0.55642 0.11304 0.13309 -0.19219 3 2PX 0.00209 -0.00106 0.01825 0.00394 -0.07490 4 2PY -0.08159 0.16762 -0.04037 0.01924 -0.06178 5 2PZ -0.30533 0.37780 -0.37817 -0.17294 0.12257 6 3S -0.02577 1.46987 -0.02340 -0.15227 0.30998 7 3PX 0.04422 -0.20122 -0.36747 -0.21703 1.15109 8 3PY 0.34295 -0.47321 0.35598 -0.00778 0.59420 9 3PZ 1.35267 -0.85713 1.37244 0.19000 -0.18661 10 4XX 0.03250 -0.06823 -0.00976 -0.02843 -0.06414 11 4YY 0.01222 -0.03922 0.01117 0.04467 -0.00220 12 4ZZ -0.04440 0.05836 0.00829 -0.03034 0.06845 13 4XY -0.01225 0.03257 0.01188 -0.06008 0.00572 14 4XZ 0.00792 0.00432 -0.00766 -0.04847 0.01077 15 4YZ -0.01832 0.01666 -0.03410 -0.06139 0.01973 16 2 O 1S 0.00630 -0.00624 -0.00214 0.00062 -0.00153 17 2S -0.06858 -0.03325 0.03974 0.08060 0.12753 18 2PX 0.02997 0.08448 0.07223 0.06777 0.04618 19 2PY 0.02496 0.03421 -0.02959 0.11974 -0.14580 20 2PZ -0.00711 -0.04151 -0.17431 0.07565 -0.17781 21 3S -0.04845 0.07467 -0.06248 -0.03533 -0.48053 22 3PX 0.13687 -0.15416 -0.05253 -0.15724 0.02994 23 3PY -0.06015 0.05208 0.01253 -0.08756 0.12295 24 3PZ -0.06714 0.12199 -0.00546 -0.10240 0.31136 25 4XX -0.01982 -0.03076 0.01096 0.04076 0.02477 26 4YY -0.02096 0.02102 0.01014 -0.00698 0.02098 27 4ZZ -0.00961 -0.03130 0.01289 0.03347 0.05965 28 4XY 0.01868 -0.00409 0.01152 0.04279 -0.00467 29 4XZ 0.00230 -0.03236 -0.00613 0.01735 -0.01889 30 4YZ -0.00350 -0.01395 -0.01268 0.02451 0.01279 31 3 C 1S 0.00000 0.00582 0.00001 0.02237 0.00000 32 2S 0.00007 -0.18164 0.00017 0.21745 -0.00010 33 2PX 0.00004 -0.13368 0.00003 -0.10171 -0.00003 34 2PY -0.04368 0.00000 -0.01024 0.00000 0.01732 35 2PZ 0.00000 -0.02182 0.00001 0.04130 -0.00002 36 3S -0.00018 0.46053 -0.00035 -0.29319 0.00029 37 3PX -0.00009 0.24752 -0.00010 0.15893 0.00002 38 3PY 0.15582 0.00000 -0.01604 0.00000 0.08292 39 3PZ 0.00004 0.05555 -0.00008 -0.29127 -0.00001 40 4XX 0.00000 0.02347 -0.00001 -0.00404 0.00000 41 4YY 0.00001 -0.03049 0.00004 0.06932 0.00000 42 4ZZ 0.00000 0.01793 0.00000 0.01659 -0.00001 43 4XY 0.00267 0.00000 -0.00292 0.00000 -0.00661 44 4XZ 0.00000 0.02838 -0.00002 -0.01805 -0.00001 45 4YZ 0.00862 0.00000 -0.00872 0.00001 -0.05824 46 4 C 1S 0.01844 -0.00131 0.00030 -0.00960 -0.00832 47 2S -0.16733 -0.55653 -0.11261 0.13320 0.19216 48 2PX -0.00208 -0.00106 -0.01826 0.00394 0.07493 49 2PY -0.08163 -0.16772 -0.04030 -0.01918 -0.06177 50 2PZ 0.30535 0.37806 0.37785 -0.17326 -0.12258 51 3S 0.02560 1.46991 0.02234 -0.15226 -0.30958 52 3PX -0.04416 -0.20104 0.36752 -0.21721 -1.15128 53 3PY 0.34310 0.47369 0.35583 0.00741 0.59425 54 3PZ -1.35279 -0.85813 -1.37182 0.19119 0.18672 55 4XX -0.03250 -0.06823 0.00979 -0.02844 0.06415 56 4YY -0.01221 -0.03923 -0.01111 0.04467 0.00219 57 4ZZ 0.04439 0.05837 -0.00836 -0.03032 -0.06844 58 4XY -0.01225 -0.03257 0.01194 0.06008 0.00572 59 4XZ -0.00793 0.00432 0.00762 -0.04847 -0.01076 60 4YZ -0.01835 -0.01669 -0.03405 0.06142 0.01976 61 5 H 1S -0.00003 0.06228 0.00000 0.09856 0.00001 62 2S 0.00004 -0.18349 0.00015 0.23109 -0.00007 63 3PX 0.00000 0.00718 0.00000 0.00339 0.00000 64 3PY 0.00394 0.00000 -0.01662 0.00001 -0.03432 65 3PZ 0.00000 0.01016 0.00000 0.00069 0.00000 66 6 H 1S -0.00002 0.15266 -0.00002 0.04695 0.00003 67 2S 0.00012 -0.33875 0.00015 -0.05838 -0.00012 68 3PX -0.00001 0.02948 -0.00001 0.01226 0.00000 69 3PY -0.00032 0.00000 0.00641 0.00000 0.01783 70 3PZ 0.00000 0.00971 0.00000 -0.01141 0.00000 71 7 O 1S -0.00631 -0.00624 0.00214 0.00061 0.00153 72 2S 0.06860 -0.03326 -0.03964 0.08063 -0.12757 73 2PX -0.02998 0.08444 -0.07223 0.06784 -0.04621 74 2PY 0.02500 -0.03423 -0.02964 -0.11971 -0.14590 75 2PZ 0.00714 -0.04143 0.17441 0.07549 0.17776 76 3S 0.04849 0.07473 0.06237 -0.03543 0.48049 77 3PX -0.13686 -0.15416 0.05254 -0.15727 -0.02989 78 3PY -0.06022 -0.05210 0.01259 0.08756 0.12312 79 3PZ 0.06711 0.12202 0.00530 -0.10237 -0.31134 80 4XX 0.01982 -0.03076 -0.01090 0.04077 -0.02478 81 4YY 0.02096 0.02102 -0.01015 -0.00697 -0.02100 82 4ZZ 0.00962 -0.03131 -0.01284 0.03348 -0.05966 83 4XY 0.01868 0.00410 0.01149 -0.04280 -0.00466 84 4XZ -0.00229 -0.03236 0.00617 0.01734 0.01889 85 4YZ -0.00351 0.01395 -0.01270 -0.02451 0.01280 86 8 H 1S 0.22899 0.22829 -0.01345 -0.30258 -0.29749 87 2S -1.07000 -1.20462 -0.90507 0.45220 0.43966 88 3PX 0.01160 -0.01041 0.00451 0.02318 0.01386 89 3PY 0.02103 0.00194 0.03565 -0.01204 -0.00879 90 3PZ -0.04831 -0.06479 -0.02195 0.02588 0.02329 91 9 H 1S -0.22900 0.22824 0.01306 -0.30258 0.29749 92 2S 1.06993 -1.20384 0.90611 0.45141 -0.43965 93 3PX -0.01160 -0.01041 -0.00448 0.02318 -0.01386 94 3PY 0.02102 -0.00190 0.03566 0.01201 -0.00878 95 3PZ 0.04831 -0.06476 0.02201 0.02586 -0.02329 96 10 C 1S 0.00495 -0.00096 0.02304 -0.01223 -0.00218 97 2S -0.09463 -0.13573 -0.20820 0.22436 -0.43568 98 2PX -0.06912 0.03728 -0.01770 -0.00518 0.01854 99 2PY 0.12084 -0.07905 -0.57622 -0.21987 0.25619 100 2PZ -0.19510 0.06059 0.00628 0.42450 -0.02549 101 3S 0.16190 -0.26948 1.67779 -1.02340 1.17983 102 3PX 0.00442 0.08044 -0.02685 -0.01664 -0.10433 103 3PY -0.23605 0.43664 1.97791 0.69830 -1.66073 104 3PZ 0.68260 -0.15980 -0.34308 -0.87132 -0.93809 105 4XX -0.01114 0.00764 -0.02877 0.06588 -0.03595 106 4YY -0.02200 -0.03307 0.11001 -0.01021 -0.05031 107 4ZZ 0.02908 0.00880 -0.04997 -0.04735 0.03753 108 4XY -0.00498 -0.02111 -0.00118 -0.00074 -0.00140 109 4XZ -0.02062 0.06366 -0.01161 0.00282 -0.00115 110 4YZ -0.02933 -0.03880 0.00636 0.04492 -0.02215 111 11 C 1S -0.00495 -0.00097 -0.02305 -0.01222 0.00219 112 2S 0.09457 -0.13567 0.20843 0.22415 0.43575 113 2PX 0.06917 0.03732 0.01768 -0.00520 -0.01851 114 2PY 0.12079 0.07867 -0.57613 0.22028 0.25623 115 2PZ 0.19517 0.06054 -0.00601 0.42453 0.02552 116 3S -0.16159 -0.27040 -1.67819 -1.02189 -1.18016 117 3PX -0.00449 0.08042 0.02689 -0.01668 0.10421 118 3PY -0.23579 -0.43531 1.97778 -0.69974 -1.66100 119 3PZ -0.68273 -0.15950 0.34256 -0.87173 0.93796 120 4XX 0.01115 0.00766 0.02882 0.06585 0.03595 121 4YY 0.02200 -0.03314 -0.10999 -0.01013 0.05032 122 4ZZ -0.02912 0.00884 0.04992 -0.04739 -0.03752 123 4XY -0.00498 0.02110 -0.00123 0.00073 -0.00141 124 4XZ 0.02061 0.06368 0.01158 0.00281 0.00116 125 4YZ -0.02937 0.03881 0.00627 -0.04492 -0.02214 126 12 C 1S -0.02121 -0.00228 0.00238 0.00448 0.00804 127 2S 0.25867 -0.03149 -0.12744 -0.19345 -0.15086 128 2PX 0.06175 0.07873 0.04193 -0.00230 -0.04377 129 2PY 0.24691 0.06511 -0.03829 -0.07202 -0.15977 130 2PZ -0.02908 -0.05483 0.14967 -0.09866 -0.28571 131 3S -0.59398 -0.27258 0.64917 0.12405 0.57588 132 3PX 0.38945 -0.01294 0.20505 -0.00647 0.15790 133 3PY -0.78336 0.10194 -0.41917 0.50338 0.34115 134 3PZ -0.20620 0.54561 -0.30030 0.35244 2.20131 135 4XX 0.02047 0.03414 -0.05680 -0.00826 -0.07942 136 4YY -0.06396 -0.02389 0.06850 0.03949 0.04129 137 4ZZ 0.03219 -0.03347 -0.00756 -0.05231 0.05572 138 4XY -0.02071 0.00564 -0.01795 0.00900 0.01225 139 4XZ -0.01411 -0.01071 -0.01563 -0.00497 0.00312 140 4YZ 0.01544 -0.03355 0.01636 0.00797 0.04696 141 13 C 1S 0.01215 -0.01686 0.00385 -0.00073 0.00122 142 2S -0.09932 -0.28159 -0.19279 -0.15565 -0.10234 143 2PX 0.19312 0.03315 0.01857 0.18096 0.09175 144 2PY 0.00789 0.04510 -0.12177 -0.06476 -0.17339 145 2PZ -0.48479 -0.22546 0.16423 -0.19703 -0.09599 146 3S 0.04828 0.66443 0.13852 0.53270 0.46646 147 3PX -0.54455 -0.04312 0.01736 -0.24991 0.30366 148 3PY 0.18433 0.13390 0.51542 0.20071 0.90902 149 3PZ 1.62220 0.30422 -0.46614 0.17234 -0.06087 150 4XX 0.02801 -0.00974 0.01454 0.01595 0.07445 151 4YY -0.00524 -0.01656 -0.01993 0.00022 -0.01855 152 4ZZ -0.02052 -0.04166 -0.01211 -0.02681 -0.05198 153 4XY -0.00840 -0.01876 -0.02377 -0.06231 -0.03646 154 4XZ -0.05521 -0.00232 -0.05885 0.01068 -0.03834 155 4YZ 0.03888 0.09049 -0.01748 0.04674 0.02248 156 14 C 1S -0.01215 -0.01686 -0.00383 -0.00073 -0.00122 157 2S 0.09921 -0.28146 0.19274 -0.15583 0.10227 158 2PX -0.19303 0.03314 -0.01839 0.18099 -0.09170 159 2PY 0.00794 -0.04518 -0.12165 0.06485 -0.17337 160 2PZ 0.48476 -0.22553 -0.16425 -0.19694 0.09598 161 3S -0.04814 0.66438 -0.13839 0.53284 -0.46621 162 3PX 0.54431 -0.04314 -0.01766 -0.24988 -0.30365 163 3PY 0.18425 -0.13351 0.51530 -0.20119 0.90899 164 3PZ -1.62214 0.30434 0.46608 0.17208 0.06091 165 4XX -0.02799 -0.00975 -0.01452 0.01597 -0.07445 166 4YY 0.00522 -0.01654 0.01992 0.00019 0.01854 167 4ZZ 0.02052 -0.04166 0.01212 -0.02682 0.05199 168 4XY -0.00835 0.01874 -0.02371 0.06233 -0.03645 169 4XZ 0.05519 -0.00229 0.05883 0.01062 0.03833 170 4YZ 0.03889 -0.09049 -0.01747 -0.04673 0.02246 171 15 C 1S 0.02120 -0.00228 -0.00238 0.00448 -0.00803 172 2S -0.25870 -0.03144 0.12733 -0.19347 0.15094 173 2PX -0.06173 0.07869 -0.04197 -0.00226 0.04379 174 2PY 0.24686 -0.06513 -0.03822 0.07197 -0.15980 175 2PZ 0.02916 -0.05491 -0.14965 -0.09856 0.28567 176 3S 0.59403 -0.27286 -0.64889 0.12444 -0.57624 177 3PX -0.38948 -0.01312 -0.20513 -0.00628 -0.15801 178 3PY -0.78313 -0.10231 -0.41936 -0.50280 0.34117 179 3PZ 0.20583 0.54578 0.29998 0.35233 -2.20097 180 4XX -0.02050 0.03417 0.05676 -0.00831 0.07943 181 4YY 0.06398 -0.02394 -0.06846 0.03953 -0.04131 182 4ZZ -0.03219 -0.03345 0.00755 -0.05230 -0.05570 183 4XY -0.02070 -0.00566 -0.01796 -0.00898 0.01224 184 4XZ 0.01410 -0.01070 0.01562 -0.00499 -0.00311 185 4YZ 0.01542 0.03356 0.01632 -0.00798 0.04697 186 16 H 1S -0.18811 -0.17259 0.13958 0.12235 0.13000 187 2S 0.82797 0.07795 -0.22257 -0.53447 -0.54496 188 3PX 0.00241 0.00725 -0.00516 -0.00267 -0.00136 189 3PY -0.04401 -0.01704 0.00660 0.01830 0.02803 190 3PZ -0.00828 -0.01689 0.03040 -0.01028 0.02384 191 17 H 1S -0.10182 0.18482 -0.04528 -0.21833 -0.22540 192 2S 0.57549 0.06882 -0.58201 1.16715 0.62393 193 3PX 0.01323 0.02354 0.00636 0.00097 0.00134 194 3PY -0.02329 -0.00827 0.00221 -0.02427 -0.03198 195 3PZ -0.02336 0.00494 0.01353 -0.06182 -0.02580 196 18 H 1S 0.10166 0.18481 0.04494 -0.21836 0.22545 197 2S -0.57540 0.06934 0.58286 1.16670 -0.62380 198 3PX -0.01324 0.02354 -0.00637 0.00098 -0.00134 199 3PY -0.02329 0.00827 0.00223 0.02427 -0.03197 200 3PZ 0.02334 0.00492 -0.01358 -0.06181 0.02580 201 19 H 1S 0.18816 -0.17267 -0.13940 0.12242 -0.13007 202 2S -0.82792 0.07804 0.22222 -0.53439 0.54501 203 3PX -0.00242 0.00725 0.00515 -0.00267 0.00136 204 3PY -0.04400 0.01704 0.00658 -0.01829 0.02804 205 3PZ 0.00828 -0.01690 -0.03040 -0.01026 -0.02385 206 20 H 1S -0.24928 -0.01493 -0.22693 0.14671 -0.24064 207 2S 1.04390 -0.40851 0.26766 -0.50736 0.51431 208 3PX 0.03709 -0.00136 0.01424 -0.02332 0.01875 209 3PY 0.02473 -0.02372 -0.00049 -0.03247 0.03290 210 3PZ -0.03823 0.00596 -0.00009 0.00671 -0.00188 211 21 H 1S 0.04920 -0.36462 -0.00957 -0.19701 0.16673 212 2S -0.98127 0.38350 0.40523 0.12663 0.03110 213 3PX -0.00677 -0.00903 -0.02955 -0.00758 -0.00405 214 3PY -0.03282 0.02891 0.02343 0.00997 -0.00835 215 3PZ -0.03186 0.02643 0.02007 0.01487 0.00206 216 22 H 1S 0.24943 -0.01479 0.22719 0.14647 0.24067 217 2S -1.04424 -0.40874 -0.26806 -0.50703 -0.51447 218 3PX -0.03711 -0.00137 -0.01427 -0.02330 -0.01875 219 3PY 0.02473 0.02372 -0.00048 0.03247 0.03290 220 3PZ 0.03824 0.00597 0.00010 0.00671 0.00190 221 23 H 1S -0.04918 -0.36462 0.00969 -0.19703 -0.16673 222 2S 0.98124 0.38335 -0.40546 0.12688 -0.03117 223 3PX 0.00677 -0.00901 0.02956 -0.00760 0.00405 224 3PY -0.03281 -0.02890 0.02344 -0.00998 -0.00836 225 3PZ 0.03186 0.02642 -0.02008 0.01489 -0.00207 101 102 103 104 105 V V V V V Eigenvalues -- 0.91703 0.93041 0.93923 0.95266 0.95797 1 1 C 1S 0.00044 0.00516 0.00431 -0.01283 0.00099 2 2S 0.06247 0.06567 -0.10760 -0.17981 0.00218 3 2PX 0.09884 0.11344 -0.02043 0.01417 0.06727 4 2PY -0.01971 -0.09220 0.05102 0.00135 0.10504 5 2PZ 0.03308 -0.08569 0.23575 -0.18480 0.19606 6 3S 0.13215 -0.29722 0.24837 -0.00102 -0.10975 7 3PX -0.34325 -0.02028 0.18230 -0.16473 0.19485 8 3PY 0.13076 0.11084 -0.24175 0.05371 -0.08968 9 3PZ 0.08710 0.14730 -0.99439 0.33715 -0.42932 10 4XX 0.04198 0.03757 -0.00449 -0.04813 0.02181 11 4YY -0.01944 -0.01158 -0.00819 0.00963 0.00319 12 4ZZ 0.00463 -0.00529 0.01403 -0.03341 -0.02280 13 4XY 0.02658 -0.02709 -0.00494 0.02237 -0.06225 14 4XZ 0.03981 0.00576 0.00674 -0.00669 -0.00767 15 4YZ -0.04996 0.03739 0.01950 -0.00720 0.06129 16 2 O 1S 0.00465 0.00270 0.00029 -0.00786 0.00750 17 2S -0.17303 -0.05533 -0.03503 0.03288 -0.05173 18 2PX -0.12967 -0.07353 -0.04560 0.13239 -0.02267 19 2PY 0.24182 0.07070 0.03908 -0.15944 0.16077 20 2PZ -0.15931 0.10556 0.08640 0.19222 0.04975 21 3S 0.07327 -0.03424 0.07317 0.11935 -0.06050 22 3PX 0.10749 0.01504 0.01706 -0.31528 0.05987 23 3PY -0.42663 -0.16737 -0.03603 0.28035 -0.24158 24 3PZ 0.06488 -0.15987 0.01535 -0.20636 -0.07282 25 4XX -0.03930 -0.01683 -0.01136 0.00938 -0.01619 26 4YY -0.07218 -0.01850 -0.00516 0.04961 -0.02614 27 4ZZ -0.06506 -0.02449 -0.01669 -0.01679 0.00001 28 4XY -0.04224 -0.03068 -0.00448 0.01853 0.00036 29 4XZ -0.00936 0.00138 -0.00340 -0.03124 0.01653 30 4YZ -0.01537 -0.01835 0.00612 -0.03367 0.00496 31 3 C 1S -0.01472 0.00158 0.00000 0.00776 0.00823 32 2S -0.76764 -0.79389 0.00008 -0.33469 -0.18412 33 2PX -0.15572 -0.30426 0.00003 -0.26547 -0.11074 34 2PY 0.00000 0.00001 -0.00483 0.00000 0.00000 35 2PZ -0.20545 -0.20519 0.00001 0.04134 -0.18761 36 3S 2.04343 2.15031 -0.00019 0.92639 0.74039 37 3PX -0.00765 0.57449 -0.00008 1.10693 -0.23441 38 3PY 0.00000 -0.00003 0.01427 -0.00002 -0.00001 39 3PZ 0.16922 0.34303 -0.00003 0.02225 0.39717 40 4XX 0.00572 -0.00931 0.00000 -0.03747 0.00826 41 4YY -0.03252 -0.06253 0.00001 -0.07761 0.02468 42 4ZZ -0.01436 0.05390 -0.00001 0.10629 0.00324 43 4XY 0.00000 0.00000 0.00397 -0.00001 0.00001 44 4XZ -0.04203 -0.02152 0.00000 0.06288 -0.02635 45 4YZ 0.00001 0.00000 0.01147 -0.00001 0.00000 46 4 C 1S 0.00044 0.00516 -0.00432 -0.01283 0.00099 47 2S 0.06241 0.06564 0.10759 -0.17979 0.00221 48 2PX 0.09883 0.11344 0.02041 0.01417 0.06726 49 2PY 0.01970 0.09221 0.05101 -0.00134 -0.10504 50 2PZ 0.03311 -0.08570 -0.23571 -0.18482 0.19607 51 3S 0.13231 -0.29709 -0.24825 -0.00107 -0.11003 52 3PX -0.34305 -0.02023 -0.18234 -0.16484 0.19487 53 3PY -0.13085 -0.11095 -0.24181 -0.05362 0.08990 54 3PZ 0.08702 0.14747 0.99431 0.33726 -0.42943 55 4XX 0.04196 0.03757 0.00449 -0.04813 0.02182 56 4YY -0.01945 -0.01157 0.00819 0.00963 0.00320 57 4ZZ 0.00466 -0.00530 -0.01403 -0.03341 -0.02281 58 4XY -0.02659 0.02708 -0.00494 -0.02237 0.06226 59 4XZ 0.03980 0.00576 -0.00674 -0.00670 -0.00767 60 4YZ 0.04995 -0.03738 0.01952 0.00721 -0.06129 61 5 H 1S 0.10002 0.38626 -0.00004 0.37405 0.11957 62 2S -0.68639 -1.10040 0.00011 -0.64671 -0.54313 63 3PX -0.03629 -0.00432 0.00000 0.05453 -0.02749 64 3PY 0.00000 0.00000 0.00907 0.00000 0.00000 65 3PZ 0.02983 0.04961 0.00000 0.02198 0.02476 66 6 H 1S 0.15128 0.15405 0.00000 -0.09458 0.24541 67 2S -0.64387 -0.92377 0.00009 -0.71731 -0.14089 68 3PX 0.01839 0.04089 0.00000 0.03992 0.01785 69 3PY 0.00000 0.00000 -0.00366 0.00000 0.00000 70 3PZ -0.03275 -0.03149 0.00000 0.00562 -0.00986 71 7 O 1S 0.00465 0.00270 -0.00029 -0.00786 0.00750 72 2S -0.17299 -0.05531 0.03503 0.03285 -0.05171 73 2PX -0.12965 -0.07353 0.04561 0.13241 -0.02270 74 2PY -0.24177 -0.07069 0.03907 0.15940 -0.16076 75 2PZ -0.15938 0.10553 -0.08644 0.19222 0.04980 76 3S 0.07315 -0.03431 -0.07315 0.11940 -0.06051 77 3PX 0.10748 0.01507 -0.01707 -0.31529 0.05991 78 3PY 0.42658 0.16737 -0.03601 -0.28031 0.24154 79 3PZ 0.06499 -0.15983 -0.01531 -0.20638 -0.07286 80 4XX -0.03930 -0.01683 0.01136 0.00937 -0.01618 81 4YY -0.07217 -0.01850 0.00516 0.04960 -0.02614 82 4ZZ -0.06504 -0.02447 0.01669 -0.01679 0.00001 83 4XY 0.04225 0.03068 -0.00449 -0.01853 -0.00036 84 4XZ -0.00936 0.00139 0.00340 -0.03124 0.01654 85 4YZ 0.01537 0.01835 0.00611 0.03368 -0.00497 86 8 H 1S -0.02555 0.01325 -0.07553 -0.12568 0.07413 87 2S 0.15586 0.13488 0.84676 0.32949 -0.38079 88 3PX -0.00934 0.01130 0.00724 -0.00212 0.00842 89 3PY -0.01989 0.00399 -0.01686 0.00936 0.02645 90 3PZ -0.00880 0.01118 0.02155 0.02526 -0.00885 91 9 H 1S -0.02562 0.01324 0.07552 -0.12567 0.07415 92 2S 0.15601 0.13478 -0.84679 0.32942 -0.38073 93 3PX -0.00934 0.01129 -0.00724 -0.00212 0.00842 94 3PY 0.01989 -0.00399 -0.01686 -0.00936 -0.02645 95 3PZ -0.00880 0.01118 -0.02156 0.02526 -0.00885 96 10 C 1S 0.00491 -0.00076 -0.00421 -0.00180 -0.00512 97 2S 0.15810 0.10855 0.09946 -0.48578 -0.10216 98 2PX 0.03277 -0.14238 -0.04104 -0.20838 -0.02105 99 2PY -0.01419 -0.05911 -0.00309 0.10232 0.16363 100 2PZ -0.10450 0.06796 -0.00337 -0.10299 -0.11637 101 3S -0.29501 -0.14393 -0.34667 0.79369 0.47150 102 3PX 0.00028 0.21683 0.19274 0.27177 0.08347 103 3PY 0.17161 -0.14306 0.19555 -0.23312 -0.52252 104 3PZ 0.08693 0.06929 0.38680 0.33219 0.41355 105 4XX -0.01489 0.01794 0.00773 0.00376 -0.01098 106 4YY 0.01230 0.01905 -0.00016 -0.03625 0.01855 107 4ZZ 0.02782 -0.02759 -0.01209 -0.00445 -0.03468 108 4XY 0.01566 -0.01756 -0.00059 -0.02215 -0.00871 109 4XZ 0.01029 0.00914 0.00619 0.00781 0.01968 110 4YZ 0.00389 0.05465 0.01004 -0.04235 -0.00157 111 11 C 1S 0.00491 -0.00076 0.00421 -0.00180 -0.00512 112 2S 0.15795 0.10856 -0.09947 -0.48572 -0.10208 113 2PX 0.03279 -0.14237 0.04107 -0.20840 -0.02107 114 2PY 0.01419 0.05908 -0.00311 -0.10230 -0.16365 115 2PZ -0.10451 0.06800 0.00335 -0.10298 -0.11639 116 3S -0.29441 -0.14399 0.34662 0.79349 0.47108 117 3PX 0.00024 0.21682 -0.19277 0.27184 0.08356 118 3PY -0.17148 0.14334 0.19551 0.23304 0.52258 119 3PZ 0.08666 0.06903 -0.38678 0.33223 0.41378 120 4XX -0.01490 0.01794 -0.00774 0.00377 -0.01098 121 4YY 0.01230 0.01904 0.00015 -0.03625 0.01854 122 4ZZ 0.02782 -0.02759 0.01210 -0.00444 -0.03468 123 4XY -0.01566 0.01756 -0.00059 0.02215 0.00871 124 4XZ 0.01029 0.00914 -0.00619 0.00781 0.01968 125 4YZ -0.00388 -0.05465 0.01006 0.04234 0.00157 126 12 C 1S 0.00211 -0.00136 -0.00038 -0.01278 -0.00909 127 2S 0.08408 0.20125 0.17127 -0.38984 -0.56915 128 2PX 0.09629 0.01688 -0.04149 -0.01283 0.03353 129 2PY -0.15498 0.40853 0.08560 -0.07614 -0.30065 130 2PZ -0.05577 0.00704 -0.00462 -0.01202 0.05457 131 3S -0.04290 -0.56485 -0.96468 0.57731 1.67554 132 3PX -0.22044 -0.04020 -0.10820 -0.13760 0.02239 133 3PY 0.37991 -0.79378 -0.07214 0.25513 0.06823 134 3PZ 0.22171 -0.16588 -0.27124 0.03327 -0.33495 135 4XX -0.00345 -0.01389 0.00755 -0.03274 -0.10508 136 4YY -0.01534 -0.02761 -0.01188 0.00977 0.09733 137 4ZZ 0.03412 0.05377 -0.00683 -0.04670 -0.04595 138 4XY 0.00821 -0.00965 0.00399 0.00847 -0.00056 139 4XZ -0.01172 0.02028 -0.01771 -0.00224 0.01100 140 4YZ -0.00924 0.02624 -0.01639 -0.00024 0.04378 141 13 C 1S 0.00897 -0.00421 0.02512 -0.00466 -0.00774 142 2S -0.38553 0.21057 -0.71922 -0.48795 0.24285 143 2PX 0.32139 -0.14443 0.27563 0.06921 -0.10385 144 2PY -0.13379 0.14142 -0.21195 -0.07724 -0.01758 145 2PZ -0.02223 -0.14651 0.14359 0.09919 -0.04399 146 3S 0.92320 -0.65224 1.76082 0.91014 -0.72775 147 3PX -0.49821 0.08277 -0.68697 -0.24587 -0.07097 148 3PY 0.16685 -0.15165 0.45161 0.14630 -0.03414 149 3PZ 0.11101 0.31160 -0.29716 -0.18122 0.10955 150 4XX 0.00983 0.02326 -0.03928 -0.02099 0.01666 151 4YY -0.06401 0.02759 -0.04112 -0.05785 0.05406 152 4ZZ 0.03780 -0.04694 0.07617 0.01135 -0.07629 153 4XY -0.02014 0.02242 -0.02629 -0.01245 -0.01567 154 4XZ -0.04839 0.00215 -0.04125 -0.01442 0.01172 155 4YZ -0.01616 -0.04434 -0.01900 -0.03328 -0.05303 156 14 C 1S 0.00897 -0.00422 -0.02513 -0.00466 -0.00774 157 2S -0.38559 0.21078 0.71916 -0.48795 0.24276 158 2PX 0.32141 -0.14452 -0.27560 0.06921 -0.10381 159 2PY 0.13382 -0.14145 -0.21187 0.07723 0.01759 160 2PZ -0.02222 -0.14657 -0.14357 0.09920 -0.04398 161 3S 0.92334 -0.65268 -1.76061 0.91017 -0.72745 162 3PX -0.49808 0.08304 0.68697 -0.24589 -0.07112 163 3PY -0.16710 0.15168 0.45149 -0.14626 0.03421 164 3PZ 0.11093 0.31171 0.29711 -0.18117 0.10956 165 4XX 0.00985 0.02327 0.03927 -0.02099 0.01666 166 4YY -0.06402 0.02760 0.04112 -0.05785 0.05405 167 4ZZ 0.03780 -0.04697 -0.07617 0.01136 -0.07628 168 4XY 0.02014 -0.02243 -0.02628 0.01244 0.01567 169 4XZ -0.04841 0.00217 0.04125 -0.01441 0.01172 170 4YZ 0.01616 0.04434 -0.01901 0.03328 0.05304 171 15 C 1S 0.00211 -0.00136 0.00038 -0.01278 -0.00909 172 2S 0.08405 0.20119 -0.17141 -0.38984 -0.56909 173 2PX 0.09628 0.01684 0.04150 -0.01285 0.03354 174 2PY 0.15498 -0.40847 0.08577 0.07613 0.30065 175 2PZ -0.05581 0.00699 0.00460 -0.01198 0.05460 176 3S -0.04273 -0.56452 0.96502 0.57731 1.67523 177 3PX -0.22038 -0.04003 0.10821 -0.13750 0.02234 178 3PY -0.37983 0.79368 -0.07249 -0.25511 -0.06836 179 3PZ 0.22214 -0.16557 0.27136 0.03309 -0.33511 180 4XX -0.00348 -0.01389 -0.00756 -0.03273 -0.10507 181 4YY -0.01533 -0.02761 0.01190 0.00977 0.09733 182 4ZZ 0.03414 0.05377 0.00681 -0.04670 -0.04595 183 4XY -0.00821 0.00965 0.00399 -0.00846 0.00057 184 4XZ -0.01173 0.02029 0.01771 -0.00224 0.01101 185 4YZ 0.00923 -0.02626 -0.01638 0.00024 -0.04377 186 16 H 1S -0.00545 -0.21330 -0.07717 -0.03110 0.46428 187 2S -0.16397 0.81768 0.29626 -0.38094 -0.95887 188 3PX -0.01291 -0.00147 -0.01395 -0.00560 0.00469 189 3PY 0.01274 -0.05208 -0.01833 0.00881 0.05749 190 3PZ -0.00448 0.00859 -0.01475 0.00756 0.01601 191 17 H 1S 0.07028 -0.24375 0.09168 0.03625 -0.14166 192 2S 0.02267 0.19723 -0.03262 -0.56108 -0.37936 193 3PX -0.00251 0.01341 -0.01111 0.01669 0.00937 194 3PY -0.00202 -0.01320 0.00958 0.00895 0.01986 195 3PZ 0.01177 -0.01587 0.00518 0.02630 0.00260 196 18 H 1S 0.07022 -0.24378 -0.09161 0.03626 -0.14162 197 2S 0.02277 0.19722 0.03258 -0.56113 -0.37935 198 3PX -0.00251 0.01341 0.01111 0.01669 0.00936 199 3PY 0.00203 0.01321 0.00957 -0.00895 -0.01987 200 3PZ 0.01176 -0.01586 -0.00518 0.02630 0.00260 201 19 H 1S -0.00543 -0.21327 0.07730 -0.03110 0.46425 202 2S -0.16400 0.81751 -0.29667 -0.38090 -0.95884 203 3PX -0.01292 -0.00146 0.01395 -0.00560 0.00469 204 3PY -0.01274 0.05207 -0.01836 -0.00881 -0.05749 205 3PZ -0.00447 0.00860 0.01475 0.00756 0.01600 206 20 H 1S 0.25354 -0.17861 -0.35441 0.01538 -0.18774 207 2S -0.77716 0.26001 1.01314 -0.34323 0.22709 208 3PX -0.03848 0.00291 0.04233 -0.01083 0.01252 209 3PY 0.00092 0.02307 0.01662 0.00342 -0.00136 210 3PZ 0.04389 -0.02106 -0.05267 0.01326 -0.02794 211 21 H 1S 0.25575 -0.08148 -0.49165 0.16563 -0.13772 212 2S -0.38994 0.42707 1.20353 -0.57509 0.34594 213 3PX 0.00699 -0.00619 -0.01005 0.00900 -0.00271 214 3PY -0.00323 -0.01304 0.01694 -0.00967 -0.03552 215 3PZ -0.02779 0.03477 0.06744 -0.02479 0.03556 216 22 H 1S 0.25344 -0.17850 0.35443 0.01539 -0.18776 217 2S -0.77704 0.25973 -1.01322 -0.34324 0.22723 218 3PX -0.03847 0.00290 -0.04233 -0.01083 0.01252 219 3PY -0.00092 -0.02307 0.01663 -0.00342 0.00136 220 3PZ 0.04388 -0.02105 0.05267 0.01326 -0.02795 221 23 H 1S 0.25576 -0.08132 0.49166 0.16562 -0.13777 222 2S -0.38985 0.42672 -1.20363 -0.57510 0.34606 223 3PX 0.00698 -0.00619 0.01005 0.00900 -0.00270 224 3PY 0.00323 0.01305 0.01694 0.00967 0.03552 225 3PZ -0.02778 0.03475 -0.06744 -0.02479 0.03557 106 107 108 109 110 V V V V V Eigenvalues -- 0.99809 1.04386 1.07441 1.09902 1.12510 1 1 C 1S 0.02292 0.01904 0.01529 -0.01389 0.02137 2 2S 0.52421 0.27724 0.17735 -0.30573 0.32293 3 2PX -0.11772 0.02853 -0.04765 -0.01039 -0.07508 4 2PY 0.04848 0.01045 0.10223 0.01108 0.07252 5 2PZ 0.11967 -0.10771 -0.02611 0.03316 0.11757 6 3S -2.91666 -1.15120 -0.23020 1.06721 -0.26585 7 3PX 0.10415 -0.28434 -0.08842 0.02179 0.76883 8 3PY -0.86412 -0.37912 -0.45278 0.38622 -0.09036 9 3PZ -1.58812 0.51189 -0.27522 -0.00552 -0.16938 10 4XX 0.01750 -0.00436 0.05854 -0.03572 0.00932 11 4YY 0.01351 0.00564 0.09104 -0.01035 0.02461 12 4ZZ -0.06092 0.03336 -0.09541 0.01021 0.06327 13 4XY -0.00239 -0.00290 0.13964 -0.00353 -0.11537 14 4XZ -0.07356 0.05612 0.07061 0.01196 -0.04930 15 4YZ 0.00081 -0.01943 -0.02069 -0.01122 -0.06180 16 2 O 1S -0.00575 -0.00104 -0.01022 -0.00637 0.01806 17 2S 0.35492 0.11470 -0.08882 -0.01311 0.38219 18 2PX 0.26055 -0.29018 -0.02483 -0.11947 -0.16116 19 2PY -0.28304 -0.16093 -0.28092 -0.20219 -0.01266 20 2PZ 0.00417 0.26476 -0.18748 0.24490 -0.22463 21 3S -0.31296 -0.04816 0.17876 -0.00350 -0.95851 22 3PX -0.75260 0.39770 0.01501 0.20942 0.28544 23 3PY 0.52407 0.30459 0.52316 0.30193 0.00045 24 3PZ 0.00990 -0.41925 0.26225 -0.28327 0.49609 25 4XX 0.10570 0.13349 -0.02703 0.03555 0.17724 26 4YY 0.06600 0.00910 -0.02551 -0.05511 0.01206 27 4ZZ 0.16499 -0.04074 -0.01235 -0.01060 0.14057 28 4XY -0.00419 0.00896 -0.03936 0.02928 0.07436 29 4XZ 0.07131 -0.03533 -0.01828 -0.05415 0.04995 30 4YZ -0.01088 -0.00978 -0.06619 0.01051 -0.00367 31 3 C 1S 0.00000 0.00000 -0.05355 0.00000 -0.00515 32 2S -0.00003 -0.00002 -0.79505 -0.00003 -0.11146 33 2PX 0.00001 -0.00001 0.13992 -0.00002 -0.29314 34 2PY 0.22019 0.05148 -0.00002 0.02303 0.00001 35 2PZ 0.00000 -0.00001 -0.01042 -0.00001 -0.05410 36 3S 0.00003 0.00006 1.17171 0.00003 0.38133 37 3PX -0.00003 -0.00002 -0.04294 0.00001 0.57204 38 3PY -0.75826 0.00489 0.00004 0.06731 -0.00003 39 3PZ 0.00000 0.00003 0.28903 0.00001 -0.13855 40 4XX 0.00000 0.00000 -0.06031 -0.00001 -0.13823 41 4YY 0.00000 0.00000 -0.12569 0.00000 0.05016 42 4ZZ -0.00001 0.00000 -0.02181 0.00000 0.03555 43 4XY -0.00008 -0.15425 0.00001 -0.08434 0.00002 44 4XZ 0.00000 -0.00001 -0.04910 -0.00003 -0.16142 45 4YZ -0.09091 0.09372 -0.00001 0.04348 0.00000 46 4 C 1S -0.02291 -0.01904 0.01529 0.01390 0.02137 47 2S -0.52421 -0.27721 0.17740 0.30584 0.32288 48 2PX 0.11771 -0.02853 -0.04767 0.01038 -0.07508 49 2PY 0.04849 0.01043 -0.10226 0.01106 -0.07252 50 2PZ -0.11966 0.10773 -0.02610 -0.03313 0.11756 51 3S 2.91682 1.15120 -0.23043 -1.06727 -0.26577 52 3PX -0.10421 0.28436 -0.08845 -0.02163 0.76891 53 3PY -0.86422 -0.37906 0.45306 0.38630 0.09015 54 3PZ 1.58809 -0.51195 -0.27520 0.00547 -0.16942 55 4XX -0.01748 0.00436 0.05854 0.03573 0.00931 56 4YY -0.01351 -0.00563 0.09104 0.01037 0.02460 57 4ZZ 0.06092 -0.03337 -0.09541 -0.01022 0.06329 58 4XY -0.00242 -0.00289 -0.13965 -0.00352 0.11538 59 4XZ 0.07356 -0.05612 0.07060 -0.01196 -0.04928 60 4YZ 0.00081 -0.01943 0.02070 -0.01121 0.06180 61 5 H 1S -0.00001 -0.00001 -0.10058 0.00001 0.22051 62 2S -0.00002 -0.00003 -0.48295 -0.00003 -0.28124 63 3PX 0.00000 0.00000 -0.02420 -0.00001 -0.05592 64 3PY -0.05453 0.07725 0.00000 0.03630 0.00000 65 3PZ 0.00000 0.00000 -0.00515 0.00000 -0.00258 66 6 H 1S 0.00000 0.00001 -0.10892 0.00002 0.09396 67 2S 0.00001 -0.00001 -0.16487 -0.00003 -0.49161 68 3PX 0.00000 0.00000 -0.01208 0.00000 0.01375 69 3PY 0.03257 -0.10404 0.00001 -0.05887 0.00001 70 3PZ 0.00000 0.00000 -0.00760 -0.00001 -0.07994 71 7 O 1S 0.00575 0.00104 -0.01022 0.00637 0.01805 72 2S -0.35494 -0.11470 -0.08874 0.01318 0.38214 73 2PX -0.26057 0.29015 -0.02482 0.11940 -0.16120 74 2PY -0.28302 -0.16091 0.28099 -0.20215 0.01272 75 2PZ -0.00420 -0.26475 -0.18742 -0.24499 -0.22457 76 3S 0.31299 0.04814 0.17859 0.00332 -0.95839 77 3PX 0.75264 -0.39765 0.01498 -0.20930 0.28549 78 3PY 0.52404 0.30457 -0.52328 0.30187 -0.00056 79 3PZ -0.00986 0.41925 0.26215 0.28344 0.49603 80 4XX -0.10571 -0.13349 -0.02700 -0.03552 0.17723 81 4YY -0.06600 -0.00911 -0.02550 0.05511 0.01203 82 4ZZ -0.16500 0.04074 -0.01233 0.01063 0.14055 83 4XY -0.00418 0.00897 0.03936 0.02928 -0.07438 84 4XZ -0.07131 0.03534 -0.01828 0.05416 0.04993 85 4YZ -0.01086 -0.00979 0.06619 0.01051 0.00366 86 8 H 1S 0.28872 -0.08152 -0.18579 -0.01300 0.06478 87 2S 0.11061 -0.34521 0.10542 0.19553 -0.10108 88 3PX -0.02598 0.01548 -0.05681 -0.00298 0.01622 89 3PY -0.01604 0.00826 0.02619 0.00216 -0.00693 90 3PZ -0.00952 -0.00955 0.01201 0.00610 -0.02061 91 9 H 1S -0.28875 0.08152 -0.18581 0.01300 0.06479 92 2S -0.11058 0.34518 0.10544 -0.19555 -0.10106 93 3PX 0.02597 -0.01548 -0.05681 0.00298 0.01623 94 3PY -0.01604 0.00825 -0.02619 0.00216 0.00692 95 3PZ 0.00952 0.00955 0.01201 -0.00610 -0.02061 96 10 C 1S -0.01046 0.01108 -0.00102 -0.01749 -0.03087 97 2S -0.00634 0.30818 0.07640 -0.83452 -0.64765 98 2PX 0.03717 -0.13465 0.07673 -0.05375 -0.02847 99 2PY 0.00318 0.10366 -0.02789 -0.17190 0.02694 100 2PZ -0.01806 0.09000 0.07371 -0.15715 0.08116 101 3S -0.50644 -1.51526 -0.61122 3.48638 1.59148 102 3PX -0.06307 0.10098 -0.02950 0.16003 0.01878 103 3PY -0.00063 -1.03345 0.19092 1.56686 -0.32447 104 3PZ 0.71172 -0.82981 0.08983 1.41550 -0.49023 105 4XX 0.01414 0.02036 0.00493 -0.00366 0.05886 106 4YY -0.00560 -0.02032 0.00244 0.03072 -0.08150 107 4ZZ -0.04649 0.04340 -0.02594 -0.10348 -0.04611 108 4XY -0.00337 -0.02028 0.00808 0.00107 -0.02718 109 4XZ 0.04142 0.03769 0.10019 -0.01355 0.00061 110 4YZ 0.01119 -0.03591 -0.01117 0.06198 -0.00158 111 11 C 1S 0.01046 -0.01108 -0.00102 0.01748 -0.03087 112 2S 0.00637 -0.30822 0.07634 0.83443 -0.64781 113 2PX -0.03717 0.13466 0.07674 0.05375 -0.02848 114 2PY 0.00318 0.10365 0.02790 -0.17191 -0.02692 115 2PZ 0.01807 -0.08999 0.07369 0.15717 0.08113 116 3S 0.50633 1.51539 -0.61108 -3.48621 1.59215 117 3PX 0.06308 -0.10107 -0.02950 -0.15991 0.01882 118 3PY -0.00064 -1.03343 -0.19107 1.56695 0.32427 119 3PZ -0.71173 0.82973 0.09013 -1.41554 -0.48996 120 4XX -0.01414 -0.02036 0.00493 0.00367 0.05887 121 4YY 0.00560 0.02032 0.00244 -0.03074 -0.08150 122 4ZZ 0.04649 -0.04340 -0.02595 0.10348 -0.04613 123 4XY -0.00336 -0.02028 -0.00809 0.00106 0.02717 124 4XZ -0.04141 -0.03769 0.10020 0.01357 0.00061 125 4YZ 0.01119 -0.03591 0.01115 0.06198 0.00156 126 12 C 1S 0.00617 -0.01095 -0.00508 0.01702 0.00231 127 2S 0.13644 -0.15699 -0.17163 0.15731 0.12819 128 2PX 0.04428 0.15011 0.01132 0.03410 -0.00798 129 2PY 0.01315 -0.05515 0.02724 0.13959 0.01010 130 2PZ 0.05168 0.05663 -0.05918 -0.07961 0.10528 131 3S -1.26383 1.21415 0.52884 -0.83549 -0.37746 132 3PX -1.07073 -0.58626 0.06142 0.01633 -0.02920 133 3PY 0.74211 0.21787 -0.42348 -0.67494 -0.02506 134 3PZ -0.35135 0.24722 0.48332 -0.17277 -0.89942 135 4XX 0.01841 -0.01189 -0.03993 -0.00669 0.08542 136 4YY -0.03366 -0.04798 0.01506 0.09224 0.00818 137 4ZZ -0.00910 0.04659 0.00358 -0.03874 -0.08383 138 4XY -0.02496 -0.05830 0.14216 -0.00317 -0.02274 139 4XZ 0.07172 0.02662 -0.10049 -0.01881 -0.01668 140 4YZ -0.03282 0.04232 0.00621 -0.02843 -0.03733 141 13 C 1S 0.00116 -0.00353 -0.00594 0.00687 0.00742 142 2S -0.09109 -0.12227 0.07931 0.28145 0.12981 143 2PX 0.03658 0.00442 -0.02676 -0.02707 -0.08037 144 2PY 0.07955 0.05584 -0.01076 -0.00422 0.00641 145 2PZ 0.07677 0.12124 -0.02155 -0.06418 0.18274 146 3S 0.41438 0.30179 -0.01457 -1.08052 -0.46133 147 3PX -0.19037 -0.11087 -0.01682 0.19151 0.21346 148 3PY -0.89560 -0.61399 0.17415 0.51267 -0.15728 149 3PZ -0.49207 -0.88382 -0.15135 0.25122 -0.45318 150 4XX 0.02267 0.03968 0.00144 -0.01217 -0.05885 151 4YY 0.00906 0.00136 0.00643 0.00618 0.00852 152 4ZZ -0.02779 -0.05813 -0.00879 0.02153 0.06700 153 4XY 0.01834 0.00399 -0.13988 -0.01301 -0.01068 154 4XZ -0.02615 -0.07134 0.11532 0.00790 0.02508 155 4YZ 0.01427 0.01261 -0.01577 -0.00063 0.09386 156 14 C 1S -0.00116 0.00353 -0.00594 -0.00687 0.00742 157 2S 0.09109 0.12232 0.07931 -0.28140 0.12986 158 2PX -0.03657 -0.00443 -0.02675 0.02706 -0.08038 159 2PY 0.07957 0.05586 0.01076 -0.00423 -0.00641 160 2PZ -0.07678 -0.12123 -0.02156 0.06421 0.18274 161 3S -0.41437 -0.30188 -0.01459 1.08039 -0.46153 162 3PX 0.19027 0.11082 -0.01691 -0.19143 0.21348 163 3PY -0.89566 -0.61404 -0.17408 0.51272 0.15718 164 3PZ 0.49205 0.88377 -0.15129 -0.25132 -0.45321 165 4XX -0.02267 -0.03968 0.00146 0.01216 -0.05885 166 4YY -0.00906 -0.00136 0.00641 -0.00618 0.00852 167 4ZZ 0.02779 0.05813 -0.00878 -0.02151 0.06700 168 4XY 0.01836 0.00400 0.13987 -0.01299 0.01069 169 4XZ 0.02617 0.07135 0.11533 -0.00788 0.02507 170 4YZ 0.01426 0.01260 0.01576 -0.00065 -0.09387 171 15 C 1S -0.00618 0.01095 -0.00508 -0.01702 0.00231 172 2S -0.13648 0.15702 -0.17162 -0.15734 0.12821 173 2PX -0.04428 -0.15012 0.01132 -0.03410 -0.00795 174 2PY 0.01319 -0.05513 -0.02728 0.13959 -0.01012 175 2PZ -0.05171 -0.05662 -0.05919 0.07964 0.10525 176 3S 1.26378 -1.21422 0.52868 0.83558 -0.37770 177 3PX 1.07071 0.58626 0.06142 -0.01639 -0.02932 178 3PY 0.74200 0.21785 0.42346 -0.67492 0.02522 179 3PZ 0.35146 -0.24729 0.48315 0.17264 -0.89931 180 4XX -0.01842 0.01189 -0.03994 0.00670 0.08542 181 4YY 0.03368 0.04800 0.01507 -0.09224 0.00820 182 4ZZ 0.00910 -0.04659 0.00357 0.03872 -0.08383 183 4XY -0.02497 -0.05831 -0.14214 -0.00319 0.02273 184 4XZ -0.07173 -0.02662 -0.10050 0.01879 -0.01669 185 4YZ -0.03282 0.04233 -0.00620 -0.02843 0.03734 186 16 H 1S -0.12465 -0.10580 0.11509 0.22454 -0.00258 187 2S 0.00120 -0.09600 -0.01189 0.17310 0.10910 188 3PX -0.02778 -0.03756 0.04571 -0.00409 -0.00150 189 3PY -0.00929 0.00602 0.00535 -0.00984 -0.00501 190 3PZ -0.01033 0.01533 0.01236 0.00622 -0.03419 191 17 H 1S 0.14068 -0.16221 -0.01374 0.33497 -0.04836 192 2S 0.12366 -0.17821 0.14478 0.55540 -0.13410 193 3PX -0.01495 -0.02229 0.01889 -0.00420 0.01211 194 3PY 0.00603 -0.02058 -0.00985 0.02300 0.01564 195 3PZ 0.00799 0.01826 -0.00907 -0.03131 -0.00653 196 18 H 1S -0.14068 0.16220 -0.01368 -0.33497 -0.04829 197 2S -0.12362 0.17821 0.14486 -0.55539 -0.13399 198 3PX 0.01495 0.02229 0.01889 0.00420 0.01211 199 3PY 0.00603 -0.02058 0.00984 0.02300 -0.01565 200 3PZ -0.00799 -0.01827 -0.00907 0.03131 -0.00653 201 19 H 1S 0.12469 0.10586 0.11509 -0.22453 -0.00254 202 2S -0.00128 0.09597 -0.01184 -0.17314 0.10911 203 3PX 0.02778 0.03756 0.04570 0.00409 -0.00150 204 3PY -0.00930 0.00602 -0.00534 -0.00984 0.00502 205 3PZ 0.01033 -0.01534 0.01236 -0.00622 -0.03418 206 20 H 1S -0.11045 -0.18190 -0.08428 0.01452 0.13195 207 2S -0.01289 0.01581 0.10164 -0.15884 0.34127 208 3PX 0.01019 0.00893 0.00536 -0.01399 0.01623 209 3PY -0.01320 -0.01357 -0.05207 0.01025 -0.02117 210 3PZ 0.00238 0.01487 -0.04618 -0.00598 -0.00915 211 21 H 1S 0.08305 0.18905 -0.10411 -0.02639 -0.00663 212 2S 0.02303 0.15712 -0.05591 -0.20807 -0.18498 213 3PX -0.00708 -0.02821 -0.05531 0.00084 0.01702 214 3PY -0.00844 -0.00076 -0.00526 -0.00152 0.03876 215 3PZ 0.01213 0.01193 0.01725 -0.01309 -0.03065 216 22 H 1S 0.11045 0.18190 -0.08426 -0.01450 0.13195 217 2S 0.01286 -0.01576 0.10165 0.15892 0.34125 218 3PX -0.01019 -0.00893 0.00536 0.01399 0.01622 219 3PY -0.01319 -0.01356 0.05207 0.01026 0.02116 220 3PZ -0.00238 -0.01488 -0.04619 0.00597 -0.00915 221 23 H 1S -0.08306 -0.18906 -0.10413 0.02637 -0.00662 222 2S -0.02302 -0.15711 -0.05594 0.20804 -0.18498 223 3PX 0.00707 0.02821 -0.05531 -0.00084 0.01702 224 3PY -0.00844 -0.00076 0.00527 -0.00153 -0.03876 225 3PZ -0.01213 -0.01193 0.01725 0.01309 -0.03066 111 112 113 114 115 V V V V V Eigenvalues -- 1.15956 1.18569 1.20355 1.24447 1.25181 1 1 C 1S 0.02572 0.01257 -0.02108 0.01760 0.03379 2 2S 0.36108 0.10717 -0.26384 0.21548 0.72054 3 2PX 0.13581 -0.06525 -0.04699 -0.08249 -0.11134 4 2PY -0.15393 -0.05011 -0.01146 0.06784 -0.01174 5 2PZ 0.21578 -0.18633 0.12698 -0.03322 -0.02512 6 3S -1.05337 -0.91594 1.33408 -0.47793 -1.57050 7 3PX 0.03057 0.84040 -0.09692 0.18003 0.20072 8 3PY 0.84051 0.32214 1.23512 -0.09504 0.39722 9 3PZ -1.41185 0.19561 -0.99671 -0.07215 0.14874 10 4XX 0.11679 0.03254 -0.01984 0.08998 0.07981 11 4YY 0.01318 0.00121 0.01555 0.01288 0.03188 12 4ZZ -0.07329 -0.02021 -0.03451 -0.05011 -0.00321 13 4XY 0.04656 -0.00249 0.04429 -0.11725 0.11936 14 4XZ 0.03795 -0.02488 -0.01107 -0.08083 0.04453 15 4YZ -0.01896 0.04861 -0.07783 0.12320 0.05385 16 2 O 1S -0.00700 -0.00599 -0.00903 0.00259 -0.02237 17 2S -0.20145 -0.06484 -0.09016 0.04761 -0.21436 18 2PX -0.15665 0.16205 0.04179 -0.08799 -0.09373 19 2PY 0.21109 0.10271 -0.05422 -0.17692 0.11700 20 2PZ -0.12066 -0.38686 0.04833 0.03153 0.09489 21 3S 0.97694 0.17175 0.32598 -0.14402 0.94878 22 3PX 0.11445 -0.16998 -0.22500 0.19906 0.11292 23 3PY -0.38650 -0.13427 0.01443 0.34186 -0.09174 24 3PZ 0.35171 0.78342 -0.01789 -0.09350 -0.14710 25 4XX -0.07039 -0.06390 -0.03396 0.02415 -0.12231 26 4YY -0.01437 0.04869 -0.06025 -0.12402 0.03688 27 4ZZ -0.08823 -0.05428 0.01173 0.15396 -0.15958 28 4XY -0.07199 0.03420 0.02529 0.03322 -0.09487 29 4XZ 0.07678 0.00485 -0.01672 0.04407 -0.00524 30 4YZ -0.04073 -0.09211 -0.03923 0.01510 0.00557 31 3 C 1S 0.00000 0.03871 0.00000 -0.02338 0.03365 32 2S -0.00005 0.53327 0.00006 -0.34023 0.60257 33 2PX -0.00002 0.08117 0.00002 0.10312 -0.00457 34 2PY -0.15368 -0.00002 0.00376 0.00000 -0.00001 35 2PZ -0.00002 0.05493 -0.00001 -0.06098 0.00328 36 3S 0.00018 -1.69458 -0.00030 0.35524 -1.50389 37 3PX -0.00005 0.31924 -0.00001 -0.30091 -0.03030 38 3PY 0.56948 0.00014 -0.10459 0.00000 -0.00012 39 3PZ 0.00012 -0.56941 0.00001 0.44650 0.12309 40 4XX 0.00001 -0.03127 -0.00001 -0.06327 0.10491 41 4YY 0.00001 -0.03931 0.00000 0.06129 -0.06347 42 4ZZ -0.00002 0.13657 0.00000 -0.08447 0.02785 43 4XY 0.02226 -0.00001 -0.00983 0.00001 0.00003 44 4XZ -0.00001 0.04833 -0.00003 -0.19789 0.10751 45 4YZ -0.01423 -0.00001 -0.02116 0.00001 -0.00001 46 4 C 1S -0.02572 0.01255 0.02108 0.01759 0.03380 47 2S -0.36108 0.10696 0.26394 0.21534 0.72072 48 2PX -0.13581 -0.06532 0.04696 -0.08250 -0.11137 49 2PY -0.15390 0.05007 -0.01142 -0.06782 0.01173 50 2PZ -0.21573 -0.18636 -0.12706 -0.03317 -0.02510 51 3S 1.05386 -0.91526 -1.33435 -0.47749 -1.57085 52 3PX -0.03085 0.84046 0.09725 0.17997 0.20142 53 3PY 0.84051 -0.32228 1.23499 0.09457 -0.39733 54 3PZ 1.41196 0.19581 0.99693 -0.07264 0.14872 55 4XX -0.11679 0.03248 0.01989 0.08998 0.07984 56 4YY -0.01319 0.00122 -0.01556 0.01290 0.03190 57 4ZZ 0.07330 -0.02019 0.03448 -0.05015 -0.00322 58 4XY 0.04656 0.00250 0.04433 0.11724 -0.11938 59 4XZ -0.03795 -0.02489 0.01103 -0.08082 0.04454 60 4YZ -0.01896 -0.04860 -0.07789 -0.12317 -0.05383 61 5 H 1S -0.00004 0.28342 0.00002 -0.15235 0.12866 62 2S -0.00005 0.45172 0.00004 -0.20683 0.20021 63 3PX 0.00000 0.01950 -0.00001 -0.08151 0.03188 64 3PY 0.00972 0.00001 -0.00817 0.00000 -0.00001 65 3PZ 0.00000 -0.01156 0.00000 0.00553 -0.00421 66 6 H 1S 0.00002 -0.03660 0.00001 0.02223 0.14015 67 2S -0.00003 0.26298 0.00007 0.10033 0.27048 68 3PX 0.00000 -0.00319 0.00000 -0.02076 -0.00277 69 3PY 0.03857 0.00000 -0.00166 0.00000 0.00001 70 3PZ 0.00000 -0.01662 -0.00001 -0.03758 0.03506 71 7 O 1S 0.00701 -0.00599 0.00903 0.00259 -0.02237 72 2S 0.20147 -0.06482 0.09017 0.04755 -0.21422 73 2PX 0.15657 0.16213 -0.04182 -0.08796 -0.09383 74 2PY 0.21109 -0.10261 -0.05418 0.17694 -0.11700 75 2PZ 0.12083 -0.38682 -0.04841 0.03157 0.09476 76 3S -0.97698 0.17150 -0.32601 -0.14384 0.94839 77 3PX -0.11434 -0.17010 0.22515 0.19894 0.11322 78 3PY -0.38649 0.13411 0.01434 -0.34187 0.09174 79 3PZ -0.35203 0.78331 0.01806 -0.09354 -0.14679 80 4XX 0.07040 -0.06390 0.03395 0.02414 -0.12224 81 4YY 0.01437 0.04867 0.06023 -0.12405 0.03693 82 4ZZ 0.08824 -0.05424 -0.01170 0.15396 -0.15957 83 4XY -0.07196 -0.03423 0.02528 -0.03324 0.09487 84 4XZ -0.07678 0.00482 0.01675 0.04406 -0.00521 85 4YZ -0.04077 0.09211 -0.03921 -0.01511 -0.00551 86 8 H 1S 0.15177 0.08832 0.21040 0.02646 0.13378 87 2S 0.06274 0.33449 0.24321 0.08271 0.45005 88 3PX 0.02893 0.01634 0.00282 0.05877 -0.01421 89 3PY 0.01346 0.00364 0.04772 0.04906 0.00782 90 3PZ 0.01817 0.01494 0.02933 0.01526 0.01971 91 9 H 1S -0.15180 0.08831 -0.21038 0.02655 0.13370 92 2S -0.06281 0.33454 -0.24305 0.08285 0.45000 93 3PX -0.02893 0.01634 -0.00278 0.05877 -0.01422 94 3PY 0.01347 -0.00365 0.04772 -0.04909 -0.00783 95 3PZ -0.01817 0.01493 -0.02932 0.01527 0.01972 96 10 C 1S -0.01540 0.01517 0.01682 0.01856 -0.01040 97 2S -0.33644 0.28366 0.45178 0.36249 -0.20039 98 2PX -0.02835 0.03542 0.01472 0.06249 0.00772 99 2PY -0.01744 0.03521 0.08856 -0.02160 -0.00975 100 2PZ -0.03758 -0.02429 0.03029 -0.03596 0.00851 101 3S 1.28635 -0.55029 -0.45928 -1.12731 0.61706 102 3PX 0.06905 0.03902 -0.07933 -0.09446 -0.06703 103 3PY 0.05900 -0.20094 1.03409 0.33338 -0.06232 104 3PZ 0.35756 0.52036 -0.78610 0.30337 -0.29443 105 4XX 0.01317 -0.05052 -0.02990 -0.06559 0.06442 106 4YY -0.00148 0.05002 0.01489 0.05234 -0.03406 107 4ZZ -0.05816 0.02462 0.08421 0.02853 -0.03446 108 4XY -0.01766 -0.00630 -0.00663 -0.16247 -0.19813 109 4XZ 0.10699 0.02944 0.05303 -0.01183 0.13649 110 4YZ 0.03290 0.00058 -0.02950 0.01610 0.01514 111 11 C 1S 0.01539 0.01518 -0.01681 0.01857 -0.01039 112 2S 0.33633 0.28389 -0.45154 0.36265 -0.20011 113 2PX 0.02832 0.03544 -0.01468 0.06251 0.00770 114 2PY -0.01743 -0.03523 0.08856 0.02156 0.00971 115 2PZ 0.03760 -0.02428 -0.03031 -0.03594 0.00842 116 3S -1.28614 -0.55080 0.45861 -1.12756 0.61596 117 3PX -0.06905 0.03898 0.07938 -0.09452 -0.06696 118 3PY 0.05894 0.20061 1.03393 -0.33379 0.06280 119 3PZ -0.35779 0.52012 0.78642 0.30313 -0.29354 120 4XX -0.01314 -0.05053 0.02987 -0.06558 0.06444 121 4YY 0.00146 0.05002 -0.01485 0.05233 -0.03409 122 4ZZ 0.05816 0.02466 -0.08420 0.02855 -0.03443 123 4XY -0.01764 0.00631 -0.00657 0.16249 0.19811 124 4XZ -0.10700 0.02940 -0.05302 -0.01181 0.13651 125 4YZ 0.03291 -0.00056 -0.02949 -0.01609 -0.01518 126 12 C 1S 0.00511 -0.04298 0.01672 -0.00957 0.02561 127 2S 0.01760 -0.68532 0.47561 -0.23482 0.34437 128 2PX -0.03060 0.10840 -0.01382 -0.04674 -0.00972 129 2PY 0.02115 0.11923 0.21702 -0.02857 -0.01369 130 2PZ -0.10473 0.05832 0.07878 -0.06943 0.02700 131 3S -0.63106 2.39706 -1.31761 0.56101 -1.15681 132 3PX -1.03578 -0.24884 -0.41664 0.72303 0.74474 133 3PY 0.05686 -0.49265 -1.76025 0.06929 0.20348 134 3PZ 0.65437 -0.44553 -0.37377 0.66419 -0.21341 135 4XX 0.00788 -0.07314 -0.06211 -0.06336 0.03466 136 4YY 0.01610 -0.00229 0.14604 -0.02394 0.01258 137 4ZZ -0.02785 -0.00781 -0.03030 0.05110 0.00405 138 4XY -0.09984 -0.04731 -0.02784 -0.08415 0.05597 139 4XZ 0.11533 -0.01386 0.04542 0.07018 -0.04893 140 4YZ -0.00909 -0.00483 0.05906 0.04039 -0.00079 141 13 C 1S 0.01966 -0.00457 0.03282 -0.03984 -0.04157 142 2S 0.22098 -0.17315 0.41940 -0.72162 -0.60689 143 2PX -0.09226 -0.17433 -0.11490 -0.05123 -0.06223 144 2PY 0.02051 0.09167 -0.00435 0.04246 0.04237 145 2PZ 0.09435 -0.02791 0.01185 -0.03587 0.12316 146 3S -0.88481 -0.60012 -2.16484 1.74216 1.76279 147 3PX 0.54237 -0.06718 0.37349 0.29965 0.44465 148 3PY -0.20310 -0.32604 0.95799 0.27881 0.30818 149 3PZ -1.01646 -0.14201 -0.08084 0.13053 -0.13488 150 4XX 0.07548 -0.04056 0.04725 -0.05727 -0.05940 151 4YY 0.01242 -0.01307 -0.00650 -0.04290 -0.05306 152 4ZZ -0.05249 -0.01078 0.00079 -0.01907 0.00608 153 4XY 0.02523 -0.03396 -0.03590 0.13323 -0.03476 154 4XZ -0.07701 -0.05269 -0.02343 -0.08790 0.07185 155 4YZ 0.03688 -0.02601 -0.03791 0.03478 0.05653 156 14 C 1S -0.01966 -0.00457 -0.03283 -0.03983 -0.04157 157 2S -0.22097 -0.17314 -0.41971 -0.72145 -0.60707 158 2PX 0.09233 -0.17433 0.11485 -0.05128 -0.06225 159 2PY 0.02055 -0.09165 -0.00439 -0.04245 -0.04239 160 2PZ -0.09433 -0.02795 -0.01187 -0.03586 0.12315 161 3S 0.88519 -0.60027 2.16533 1.74137 1.76329 162 3PX -0.54233 -0.06725 -0.37331 0.29978 0.44460 163 3PY -0.20325 0.32564 0.95801 -0.27913 -0.30835 164 3PZ 1.01651 -0.14156 0.08088 0.13044 -0.13497 165 4XX -0.07547 -0.04058 -0.04729 -0.05726 -0.05939 166 4YY -0.01242 -0.01308 0.00649 -0.04288 -0.05307 167 4ZZ 0.05251 -0.01076 -0.00080 -0.01907 0.00607 168 4XY 0.02522 0.03399 -0.03593 -0.13321 0.03477 169 4XZ 0.07705 -0.05266 0.02339 -0.08791 0.07185 170 4YZ 0.03684 0.02604 -0.03793 -0.03476 -0.05653 171 15 C 1S -0.00509 -0.04297 -0.01673 -0.00955 0.02562 172 2S -0.01732 -0.68518 -0.47593 -0.23460 0.34442 173 2PX 0.03054 0.10838 0.01382 -0.04675 -0.00970 174 2PY 0.02119 -0.11930 0.21700 0.02853 0.01354 175 2PZ 0.10470 0.05838 -0.07879 -0.06940 0.02693 176 3S 0.62989 2.39663 1.31851 0.56035 -1.15806 177 3PX 1.03585 -0.24848 0.41671 0.72278 0.74461 178 3PY 0.05661 0.49323 -1.76022 -0.06889 -0.20322 179 3PZ -0.65418 -0.44576 0.37387 0.66401 -0.21327 180 4XX -0.00785 -0.07316 0.06207 -0.06336 0.03466 181 4YY -0.01609 -0.00226 -0.14606 -0.02388 0.01261 182 4ZZ 0.02784 -0.00781 0.03032 0.05108 0.00401 183 4XY -0.09985 0.04728 -0.02780 0.08415 -0.05597 184 4XZ -0.11533 -0.01390 -0.04541 0.07021 -0.04892 185 4YZ -0.00908 0.00481 0.05903 -0.04041 0.00077 186 16 H 1S 0.00041 -0.15001 0.46236 -0.06256 0.08762 187 2S -0.01876 -0.07164 0.74594 -0.14610 0.06448 188 3PX -0.04418 -0.04326 -0.01693 -0.00553 0.01333 189 3PY -0.00392 -0.00355 -0.02178 0.00572 -0.00089 190 3PZ 0.01072 -0.01822 -0.00606 0.02918 0.00534 191 17 H 1S 0.18477 -0.13147 -0.39699 0.07481 0.01688 192 2S 0.25515 -0.11693 -0.53187 0.11049 0.00511 193 3PX -0.05335 0.00776 -0.01954 0.02587 0.09311 194 3PY 0.00645 -0.01461 0.01353 -0.01819 0.01114 195 3PZ -0.00241 -0.00055 -0.02011 0.00846 -0.00947 196 18 H 1S -0.18471 -0.13162 0.39699 0.07467 0.01702 197 2S -0.25510 -0.11714 0.53189 0.11030 0.00536 198 3PX 0.05335 0.00778 0.01956 0.02586 0.09310 199 3PY 0.00644 0.01460 0.01353 0.01818 -0.01117 200 3PZ 0.00241 -0.00056 0.02011 0.00845 -0.00948 201 19 H 1S -0.00037 -0.14986 -0.46245 -0.06240 0.08773 202 2S 0.01880 -0.07140 -0.74605 -0.14590 0.06475 203 3PX 0.04420 -0.04324 0.01692 -0.00553 0.01333 204 3PY -0.00392 0.00356 -0.02179 -0.00571 0.00091 205 3PZ -0.01072 -0.01823 0.00606 0.02918 0.00535 206 20 H 1S -0.30532 0.00153 -0.17402 -0.12819 -0.12312 207 2S -0.37488 0.11600 -0.23419 -0.23400 0.00231 208 3PX 0.00363 0.01906 -0.00462 0.01831 0.00388 209 3PY -0.01795 0.01717 -0.00173 0.02278 -0.03067 210 3PZ 0.01552 0.00991 0.01214 0.04468 -0.03002 211 21 H 1S 0.15856 0.00731 -0.10593 -0.13579 -0.14153 212 2S -0.01228 0.01093 -0.09695 -0.20390 -0.45761 213 3PX -0.03739 0.02163 -0.01473 0.04148 -0.01078 214 3PY -0.01773 0.00894 0.03198 0.01402 0.02171 215 3PZ 0.02204 0.00206 -0.00840 -0.01015 -0.01643 216 22 H 1S 0.30532 0.00163 0.17399 -0.12828 -0.12307 217 2S 0.37481 0.11610 0.23412 -0.23410 0.00243 218 3PX -0.00363 0.01906 0.00463 0.01831 0.00388 219 3PY -0.01793 -0.01718 -0.00174 -0.02279 0.03066 220 3PZ -0.01552 0.00991 -0.01212 0.04469 -0.03001 221 23 H 1S -0.15856 0.00723 0.10589 -0.13583 -0.14145 222 2S 0.01225 0.01091 0.09688 -0.20392 -0.45747 223 3PX 0.03738 0.02164 0.01475 0.04147 -0.01078 224 3PY -0.01774 -0.00896 0.03196 -0.01403 -0.02171 225 3PZ -0.02205 0.00204 0.00840 -0.01015 -0.01643 116 117 118 119 120 V V V V V Eigenvalues -- 1.28707 1.36649 1.37520 1.43018 1.45295 1 1 C 1S -0.02616 -0.01503 0.01631 -0.00615 0.01365 2 2S -0.41303 -0.27705 0.30030 -0.24834 0.26089 3 2PX 0.11800 0.00222 -0.11238 -0.02823 -0.06161 4 2PY -0.05336 0.01340 0.08927 0.01054 0.03775 5 2PZ -0.00711 -0.04042 0.02785 0.02710 0.03296 6 3S 0.68784 1.03928 -0.67960 0.63534 -0.31525 7 3PX -1.36877 0.48281 -0.46149 0.53823 0.02233 8 3PY 0.17573 -1.08472 -0.01799 -0.25408 0.05694 9 3PZ -0.37095 0.21954 -0.12689 -0.53806 -0.05404 10 4XX -0.05688 0.09974 -0.04694 0.05025 0.12555 11 4YY -0.01914 -0.02188 0.04990 -0.01429 0.00042 12 4ZZ -0.01118 -0.06898 0.01295 -0.03543 -0.10344 13 4XY 0.00044 0.02396 -0.02851 -0.08552 0.05986 14 4XZ -0.00412 0.03166 -0.10361 -0.05487 -0.09506 15 4YZ 0.01075 0.04469 -0.00137 -0.04699 0.10495 16 2 O 1S -0.01965 -0.02164 -0.00082 0.00511 -0.00219 17 2S -0.38019 -0.38973 -0.09608 0.07882 0.05260 18 2PX 0.15401 -0.29081 0.36859 0.02158 -0.04740 19 2PY -0.01603 -0.26291 0.06282 0.02494 0.01935 20 2PZ 0.23343 -0.26614 -0.03231 -0.16178 -0.01638 21 3S 1.10200 0.80368 -0.08791 -0.32313 0.03300 22 3PX -0.54643 1.17084 -1.16847 0.09188 0.00971 23 3PY 0.02412 0.84340 -0.35701 0.03280 -0.02479 24 3PZ -0.56715 0.84080 -0.14934 0.54587 0.06730 25 4XX -0.16477 -0.12490 -0.06849 0.12805 -0.06107 26 4YY -0.14108 -0.23400 -0.04443 -0.00897 0.04948 27 4ZZ -0.01655 0.04415 0.04644 -0.05636 0.02674 28 4XY -0.02560 -0.08547 0.09995 0.19282 0.00685 29 4XZ -0.05768 -0.04257 -0.00446 0.04712 0.09741 30 4YZ 0.09625 -0.03086 -0.06376 -0.18483 -0.07595 31 3 C 1S -0.00001 0.00000 -0.05631 0.00000 0.00462 32 2S -0.00016 -0.00004 -0.88424 0.00005 0.15397 33 2PX 0.00000 0.00000 0.02743 0.00000 -0.09066 34 2PY -0.04108 0.24348 -0.00001 0.07775 0.00000 35 2PZ 0.00000 0.00001 0.01256 0.00000 0.01723 36 3S 0.00045 0.00013 3.06302 -0.00018 -0.24238 37 3PX -0.00001 0.00000 -0.02148 0.00000 0.17027 38 3PY -0.30481 1.41739 -0.00002 0.23114 0.00003 39 3PZ -0.00005 0.00005 -0.60113 0.00007 -0.12376 40 4XX -0.00003 -0.00001 -0.11847 0.00000 -0.06414 41 4YY 0.00003 0.00002 0.03907 -0.00002 0.02166 42 4ZZ -0.00001 -0.00001 0.06196 0.00002 0.03663 43 4XY 0.15111 -0.07544 -0.00003 -0.34113 0.00000 44 4XZ -0.00002 0.00000 0.07088 -0.00002 0.02990 45 4YZ -0.08008 -0.24317 0.00004 0.33678 -0.00001 46 4 C 1S 0.02615 0.01503 0.01631 0.00614 0.01366 47 2S 0.41270 0.27712 0.30029 0.24825 0.26091 48 2PX -0.11795 -0.00223 -0.11235 0.02824 -0.06161 49 2PY -0.05339 0.01337 -0.08926 0.01054 -0.03774 50 2PZ 0.00713 0.04042 0.02780 -0.02709 0.03295 51 3S -0.68722 -1.03954 -0.67953 -0.63511 -0.31533 52 3PX 1.36867 -0.48288 -0.46171 -0.53823 0.02230 53 3PY 0.17581 -1.08473 0.01829 -0.25409 -0.05701 54 3PZ 0.37088 -0.21969 -0.12661 0.53806 -0.05403 55 4XX 0.05685 -0.09974 -0.04693 -0.05025 0.12553 56 4YY 0.01912 0.02188 0.04989 0.01429 0.00043 57 4ZZ 0.01117 0.06899 0.01295 0.03543 -0.10345 58 4XY 0.00050 0.02396 0.02852 -0.08554 -0.05985 59 4XZ 0.00408 -0.03167 -0.10361 0.05488 -0.09505 60 4YZ 0.01076 0.04468 0.00135 -0.04698 -0.10493 61 5 H 1S -0.00004 -0.00001 -0.20786 0.00001 0.05646 62 2S -0.00007 -0.00002 -0.27152 0.00000 0.06666 63 3PX -0.00001 0.00000 0.03139 0.00000 0.01457 64 3PY -0.04510 -0.02934 0.00001 0.16695 0.00000 65 3PZ 0.00000 0.00000 -0.01197 0.00001 -0.01062 66 6 H 1S -0.00004 -0.00001 -0.33287 0.00002 0.05882 67 2S -0.00007 -0.00001 -0.43066 0.00003 -0.07438 68 3PX 0.00000 0.00000 0.01443 0.00000 0.00910 69 3PY 0.04444 0.03809 -0.00002 -0.14929 0.00000 70 3PZ -0.00001 0.00000 0.00081 -0.00001 -0.01818 71 7 O 1S 0.01966 0.02164 -0.00082 -0.00511 -0.00219 72 2S 0.38028 0.38970 -0.09612 -0.07880 0.05257 73 2PX -0.15394 0.29083 0.36854 -0.02164 -0.04737 74 2PY -0.01596 -0.26295 -0.06281 0.02495 -0.01935 75 2PZ -0.23347 0.26613 -0.03231 0.16179 -0.01637 76 3S -1.10244 -0.80359 -0.08778 0.32313 0.03305 77 3PX 0.54630 -1.17094 -1.16834 -0.09171 0.00964 78 3PY 0.02405 0.84351 0.35698 0.03278 0.02480 79 3PZ 0.56720 -0.84077 -0.14933 -0.54588 0.06725 80 4XX 0.16482 0.12488 -0.06854 -0.12802 -0.06107 81 4YY 0.14104 0.23400 -0.04446 0.00899 0.04946 82 4ZZ 0.01665 -0.04415 0.04647 0.05633 0.02674 83 4XY -0.02566 -0.08548 -0.09990 0.19283 -0.00687 84 4XZ 0.05769 0.04256 -0.00446 -0.04711 0.09739 85 4YZ 0.09628 -0.03083 0.06372 -0.18485 0.07595 86 8 H 1S 0.18845 0.11491 0.05309 0.14833 0.07460 87 2S 0.19508 0.24158 0.06599 0.32071 0.04685 88 3PX 0.03623 0.00538 0.03656 -0.04881 0.03300 89 3PY 0.00180 -0.07218 0.01158 0.01463 0.03245 90 3PZ -0.01065 -0.02866 -0.00813 0.02196 -0.00011 91 9 H 1S -0.18849 -0.11490 0.05307 -0.14834 0.07458 92 2S -0.19531 -0.24156 0.06594 -0.32075 0.04682 93 3PX -0.03623 -0.00538 0.03656 0.04881 0.03300 94 3PY 0.00180 -0.07219 -0.01156 0.01463 -0.03247 95 3PZ 0.01064 0.02865 -0.00814 -0.02196 -0.00011 96 10 C 1S -0.02135 0.00118 -0.01793 -0.01245 -0.00355 97 2S -0.50102 0.03503 -0.09533 -0.27761 -0.10665 98 2PX 0.02660 0.05496 0.07937 0.03207 -0.14173 99 2PY -0.06870 -0.02088 -0.01442 -0.03650 -0.06383 100 2PZ 0.16596 0.03314 -0.05443 0.10265 0.03853 101 3S 1.90603 -0.29935 0.72543 0.94935 0.01921 102 3PX -0.13805 -0.02202 -0.06261 -0.05212 0.01384 103 3PY 0.80097 0.40572 -0.17755 0.44078 0.31217 104 3PZ -1.65408 -0.01101 -0.33263 -0.86734 -0.34177 105 4XX 0.02141 -0.00666 0.05859 0.04037 0.07329 106 4YY -0.00141 0.00595 -0.03360 -0.00133 -0.03087 107 4ZZ -0.05847 -0.00527 -0.04818 -0.04940 -0.02441 108 4XY -0.00610 0.02103 -0.07819 0.00422 0.40420 109 4XZ 0.03218 0.00336 0.05123 0.04476 -0.01158 110 4YZ -0.06710 -0.00484 0.05598 -0.03746 -0.03336 111 11 C 1S 0.02136 -0.00119 -0.01793 0.01245 -0.00356 112 2S 0.50110 -0.03507 -0.09535 0.27763 -0.10671 113 2PX -0.02660 -0.05494 0.07937 -0.03208 -0.14173 114 2PY -0.06868 -0.02086 0.01443 -0.03649 0.06383 115 2PZ -0.16598 -0.03315 -0.05443 -0.10265 0.03854 116 3S -1.90622 0.29951 0.72543 -0.94949 0.01953 117 3PX 0.13812 0.02203 -0.06260 0.05215 0.01382 118 3PY 0.80086 0.40573 0.17755 0.44069 -0.31224 119 3PZ 1.65419 0.01097 -0.33275 0.86740 -0.34189 120 4XX -0.02144 0.00668 0.05860 -0.04038 0.07323 121 4YY 0.00143 -0.00595 -0.03361 0.00134 -0.03081 122 4ZZ 0.05848 0.00526 -0.04819 0.04940 -0.02441 123 4XY -0.00618 0.02107 0.07817 0.00422 -0.40421 124 4XZ -0.03226 -0.00335 0.05121 -0.04479 -0.01158 125 4YZ -0.06710 -0.00483 -0.05597 -0.03745 0.03336 126 12 C 1S -0.01038 0.00037 0.04491 0.00278 0.02875 127 2S -0.05986 0.07644 0.78252 0.09518 0.32419 128 2PX 0.00354 0.01595 0.15215 -0.09419 -0.06921 129 2PY -0.29883 -0.05570 -0.00126 -0.18802 -0.03080 130 2PZ 0.07993 0.08298 0.00502 0.01003 -0.01562 131 3S 2.18378 0.08049 -2.04976 0.41446 -1.22689 132 3PX -0.16254 0.39732 -0.19373 0.09561 0.67651 133 3PY 0.62189 0.40296 -0.13655 0.59206 0.34801 134 3PZ -0.19456 -0.69452 -0.18164 0.07136 0.30461 135 4XX 0.00898 0.07380 0.02773 0.03948 -0.04222 136 4YY -0.03471 -0.01023 0.02650 -0.03031 -0.01372 137 4ZZ 0.07340 -0.04593 0.02034 0.02701 0.08918 138 4XY -0.05992 -0.04974 -0.06281 0.02864 0.03411 139 4XZ 0.03275 0.03205 0.02441 0.04313 -0.11433 140 4YZ -0.03358 -0.06009 0.03401 -0.05992 0.09846 141 13 C 1S 0.02121 -0.00683 -0.00946 0.03085 -0.03646 142 2S 0.43295 -0.09752 -0.02849 0.38238 -0.44435 143 2PX 0.01294 0.04453 0.03901 0.05294 0.03048 144 2PY -0.03865 -0.00516 0.00280 -0.03538 0.04055 145 2PZ 0.04576 -0.02337 0.07959 -0.01882 0.04463 146 3S -1.30577 0.52196 0.40273 -1.05455 1.60283 147 3PX 0.06400 -0.37581 0.08822 -0.13960 0.37221 148 3PY -0.34510 -0.25029 0.15475 0.19200 0.32810 149 3PZ -0.12413 0.50918 -0.09527 0.33380 0.03854 150 4XX 0.00678 -0.04103 0.04588 -0.00670 0.01190 151 4YY 0.02879 0.00923 -0.00702 0.01304 -0.02214 152 4ZZ 0.00225 0.02695 -0.04739 0.04028 -0.03332 153 4XY 0.05492 0.05320 0.04554 0.02454 0.08428 154 4XZ -0.03763 0.02104 -0.03319 0.03569 -0.07476 155 4YZ 0.01628 -0.00867 -0.04617 0.01768 -0.04952 156 14 C 1S -0.02120 0.00683 -0.00946 -0.03085 -0.03646 157 2S -0.43271 0.09752 -0.02859 -0.38239 -0.44437 158 2PX -0.01288 -0.04454 0.03902 -0.05294 0.03046 159 2PY -0.03862 -0.00516 -0.00280 -0.03538 -0.04055 160 2PZ -0.04582 0.02338 0.07958 0.01880 0.04462 161 3S 1.30513 -0.52193 0.40313 1.05457 1.60284 162 3PX -0.06423 0.37580 0.08814 0.13961 0.37219 163 3PY -0.34501 -0.25031 -0.15458 0.19199 -0.32812 164 3PZ 0.12422 -0.50920 -0.09514 -0.33376 0.03852 165 4XX -0.00675 0.04105 0.04586 0.00670 0.01188 166 4YY -0.02878 -0.00923 -0.00702 -0.01305 -0.02213 167 4ZZ -0.00225 -0.02696 -0.04738 -0.04028 -0.03331 168 4XY 0.05488 0.05319 -0.04556 0.02454 -0.08428 169 4XZ 0.03759 -0.02104 -0.03318 -0.03568 -0.07476 170 4YZ 0.01630 -0.00866 0.04618 0.01769 0.04951 171 15 C 1S 0.01037 -0.00037 0.04490 -0.00278 0.02875 172 2S 0.05982 -0.07635 0.78247 -0.09527 0.32415 173 2PX -0.00357 -0.01594 0.15219 0.09415 -0.06921 174 2PY -0.29883 -0.05570 0.00130 -0.18803 0.03080 175 2PZ -0.07995 -0.08298 0.00504 -0.01004 -0.01562 176 3S -2.18349 -0.08066 -2.04934 -0.41433 -1.22676 177 3PX 0.16231 -0.39725 -0.19353 -0.09553 0.67648 178 3PY 0.62193 0.40295 0.13638 0.59205 -0.34799 179 3PZ 0.19461 0.69446 -0.18178 -0.07124 0.30466 180 4XX -0.00901 -0.07380 0.02773 -0.03949 -0.04221 181 4YY 0.03471 0.01025 0.02648 0.03030 -0.01370 182 4ZZ -0.07340 0.04592 0.02036 -0.02701 0.08917 183 4XY -0.05987 -0.04972 0.06280 0.02865 -0.03409 184 4XZ -0.03271 -0.03205 0.02440 -0.04313 -0.11434 185 4YZ -0.03358 -0.06011 -0.03400 -0.05992 -0.09846 186 16 H 1S -0.27303 -0.06800 0.27033 -0.12449 0.06887 187 2S -0.54933 -0.10149 0.33359 -0.32686 -0.01792 188 3PX -0.01767 -0.02693 -0.07503 0.02244 0.07152 189 3PY 0.02267 0.00584 -0.00211 0.01513 -0.00204 190 3PZ -0.01515 -0.03987 0.01117 -0.01036 0.07440 191 17 H 1S -0.24662 -0.08244 0.01215 -0.12696 0.11664 192 2S -0.48163 -0.15341 0.03132 -0.28827 0.18959 193 3PX -0.01463 0.01109 0.03526 -0.02521 -0.11956 194 3PY -0.03811 0.01405 0.02199 -0.02189 -0.00786 195 3PZ 0.00993 -0.01380 -0.00567 0.00478 0.02481 196 18 H 1S 0.24662 0.08243 0.01212 0.12697 0.11664 197 2S 0.48164 0.15342 0.03127 0.28828 0.18957 198 3PX 0.01458 -0.01108 0.03527 0.02519 -0.11957 199 3PY -0.03811 0.01405 -0.02199 -0.02189 0.00787 200 3PZ -0.00993 0.01380 -0.00567 -0.00478 0.02481 201 19 H 1S 0.27302 0.06804 0.27025 0.12448 0.06887 202 2S 0.54934 0.10154 0.33350 0.32683 -0.01792 203 3PX 0.01765 0.02691 -0.07503 -0.02243 0.07152 204 3PY 0.02267 0.00584 0.00211 0.01513 0.00203 205 3PZ 0.01516 0.03988 0.01117 0.01037 0.07440 206 20 H 1S -0.17198 0.12515 -0.01997 -0.07589 -0.11507 207 2S -0.30813 0.16293 -0.01226 -0.00620 -0.10022 208 3PX 0.00580 0.01469 -0.02302 -0.00095 -0.01320 209 3PY -0.03142 -0.03346 0.01558 0.00434 0.01608 210 3PZ -0.01369 -0.02161 -0.02980 -0.02224 -0.01332 211 21 H 1S -0.13615 -0.09234 -0.03875 -0.19425 -0.18265 212 2S -0.25487 -0.03843 -0.14856 -0.17532 -0.20343 213 3PX -0.00934 0.00291 0.02650 0.02481 0.05752 214 3PY -0.01279 -0.00350 -0.01653 -0.01535 -0.02601 215 3PZ 0.01611 -0.00436 -0.00081 0.00573 0.01044 216 22 H 1S 0.17203 -0.12514 -0.01992 0.07589 -0.11508 217 2S 0.30808 -0.16292 -0.01222 0.00619 -0.10022 218 3PX -0.00580 -0.01470 -0.02302 0.00095 -0.01320 219 3PY -0.03144 -0.03346 -0.01557 0.00433 -0.01608 220 3PZ 0.01371 0.02160 -0.02980 0.02225 -0.01332 221 23 H 1S 0.13622 0.09235 -0.03875 0.19425 -0.18265 222 2S 0.25507 0.03841 -0.14859 0.17535 -0.20344 223 3PX 0.00934 -0.00290 0.02651 -0.02481 0.05753 224 3PY -0.01277 -0.00350 0.01652 -0.01535 0.02601 225 3PZ -0.01610 0.00436 -0.00081 -0.00573 0.01044 121 122 123 124 125 V V V V V Eigenvalues -- 1.46480 1.52159 1.52195 1.61258 1.61875 1 1 C 1S -0.02683 0.01004 -0.00810 0.04096 0.03915 2 2S -0.35272 0.15058 -0.06510 0.43001 0.44509 3 2PX 0.06777 -0.10307 -0.04692 0.12093 -0.06289 4 2PY -0.00568 0.05678 0.03316 0.00255 -0.02345 5 2PZ 0.13126 -0.00030 -0.09068 -0.00053 -0.06360 6 3S 1.36155 -0.00491 0.10234 -2.12581 -1.08099 7 3PX -0.39499 0.27629 0.28317 -0.43346 0.55039 8 3PY -0.42941 -0.06116 0.11293 0.61179 -0.22193 9 3PZ -0.35881 0.05180 0.57626 -0.44807 0.54889 10 4XX 0.16829 -0.06871 -0.13151 -0.00391 0.02635 11 4YY -0.00319 0.01732 0.02786 0.03825 -0.01378 12 4ZZ -0.19420 0.07539 0.09324 -0.01651 0.03394 13 4XY 0.09085 0.09330 0.07878 -0.05039 -0.02568 14 4XZ -0.03602 0.04417 0.06342 -0.07976 0.00507 15 4YZ 0.13869 -0.08015 -0.14198 0.14221 0.06355 16 2 O 1S -0.00597 -0.00029 -0.00381 -0.02372 0.01489 17 2S -0.04700 0.08496 -0.17861 -0.31712 0.33063 18 2PX -0.04811 -0.06839 0.11319 0.06303 -0.06597 19 2PY -0.02163 0.01850 -0.04590 0.03574 0.03689 20 2PZ -0.08165 -0.02047 -0.03822 0.11747 -0.00187 21 3S 0.22315 -0.14991 0.12009 1.13824 -0.83157 22 3PX 0.19232 0.13461 -0.20903 -0.58908 0.19714 23 3PY 0.16752 0.00842 0.04841 -0.09157 -0.13328 24 3PZ 0.34996 0.02129 -0.03080 -0.40829 -0.06174 25 4XX -0.15452 0.09451 0.00124 -0.19544 0.11816 26 4YY 0.12208 -0.02156 -0.03688 -0.11422 0.12019 27 4ZZ -0.02600 -0.02269 -0.08019 0.06616 -0.01531 28 4XY -0.03778 0.00605 0.04942 0.00797 -0.10010 29 4XZ 0.17657 -0.06328 -0.18752 0.02633 0.02108 30 4YZ -0.13641 0.07114 0.00387 -0.06880 0.11733 31 3 C 1S 0.01220 0.00647 0.00000 -0.02344 0.00000 32 2S 0.19529 0.14365 -0.00009 -0.22264 0.00001 33 2PX 0.00206 -0.04297 0.00004 0.06326 -0.00005 34 2PY -0.00001 -0.00001 -0.00469 -0.00002 -0.03459 35 2PZ 0.07728 -0.01480 0.00003 -0.05656 0.00002 36 3S -0.90360 -0.34416 0.00014 0.85999 0.00008 37 3PX 0.07342 0.11125 -0.00007 -0.39044 0.00013 38 3PY 0.00000 -0.00016 -0.10483 -0.00008 -0.13531 39 3PZ -0.20105 0.07390 -0.00014 0.15776 -0.00018 40 4XX -0.03904 0.00299 -0.00001 -0.02747 -0.00001 41 4YY -0.04604 0.04361 -0.00006 0.00216 0.00003 42 4ZZ 0.05483 -0.04901 0.00007 0.02321 -0.00002 43 4XY -0.00001 0.00001 -0.00391 0.00004 0.06605 44 4XZ 0.10398 -0.07707 0.00011 0.00621 0.00002 45 4YZ 0.00000 0.00007 0.05827 -0.00003 -0.05073 46 4 C 1S -0.02683 0.01006 0.00806 0.04091 -0.03919 47 2S -0.35271 0.15068 0.06457 0.42951 -0.44547 48 2PX 0.06775 -0.10295 0.04718 0.12101 0.06275 49 2PY 0.00567 -0.05672 0.03332 -0.00259 -0.02339 50 2PZ 0.13123 -0.00008 0.09069 -0.00046 0.06364 51 3S 1.36161 -0.00499 -0.10174 -2.12510 1.08287 52 3PX -0.39497 0.27558 -0.28390 -0.43417 -0.55003 53 3PY 0.42957 0.06144 0.11293 -0.61219 -0.22150 54 3PZ -0.35847 0.05037 -0.57636 -0.44903 -0.54851 55 4XX 0.16827 -0.06838 0.13175 -0.00395 -0.02633 56 4YY -0.00317 0.01724 -0.02792 0.03829 0.01378 57 4ZZ -0.19421 0.07517 -0.09350 -0.01659 -0.03398 58 4XY -0.09085 -0.09310 0.07900 0.05034 -0.02572 59 4XZ -0.03601 0.04400 -0.06353 -0.07974 -0.00499 60 4YZ -0.13867 0.07979 -0.14222 -0.14215 0.06361 61 5 H 1S 0.11829 0.00465 0.00003 -0.16348 0.00005 62 2S 0.20684 0.08320 -0.00003 -0.15861 0.00004 63 3PX 0.02264 -0.01720 0.00003 -0.02294 0.00001 64 3PY 0.00000 -0.00003 -0.01684 -0.00001 -0.02946 65 3PZ -0.00888 0.00549 -0.00001 -0.00517 0.00000 66 6 H 1S 0.11475 0.01754 0.00000 -0.02194 -0.00002 67 2S 0.08243 -0.01491 0.00002 0.11246 -0.00011 68 3PX 0.01125 -0.00783 0.00001 -0.00039 0.00000 69 3PY 0.00000 -0.00003 -0.02460 0.00001 0.01647 70 3PZ -0.01219 -0.01311 0.00001 0.03581 -0.00002 71 7 O 1S -0.00597 -0.00028 0.00381 -0.02375 -0.01485 72 2S -0.04704 0.08534 0.17844 -0.31765 -0.33019 73 2PX -0.04809 -0.06866 -0.11306 0.06314 0.06594 74 2PY 0.02165 -0.01859 -0.04585 -0.03568 0.03689 75 2PZ -0.08166 -0.02039 0.03824 0.11748 0.00178 76 3S 0.22317 -0.15008 -0.11982 1.13965 0.83004 77 3PX 0.19232 0.13513 0.20889 -0.58947 -0.19677 78 3PY -0.16760 -0.00836 0.04837 0.09140 -0.13310 79 3PZ 0.34993 0.02141 0.03088 -0.40825 0.06202 80 4XX -0.15451 0.09450 -0.00148 -0.19562 -0.11797 81 4YY 0.12204 -0.02148 0.03698 -0.11441 -0.12004 82 4ZZ -0.02599 -0.02251 0.08024 0.06616 0.01529 83 4XY 0.03777 -0.00595 0.04944 -0.00810 -0.10011 84 4XZ 0.17654 -0.06283 0.18774 0.02626 -0.02104 85 4YZ 0.13641 -0.07111 0.00406 0.06895 0.11725 86 8 H 1S -0.21584 0.03628 -0.10678 0.12216 -0.18186 87 2S -0.37999 -0.00221 -0.21289 0.14662 -0.30662 88 3PX -0.06416 0.00273 -0.01192 -0.03854 -0.08619 89 3PY 0.06977 -0.01271 0.10388 -0.03550 -0.03771 90 3PZ 0.02410 -0.00174 0.03237 -0.00351 -0.01697 91 9 H 1S -0.21588 0.03656 0.10660 0.12237 0.18178 92 2S -0.38009 -0.00164 0.21284 0.14697 0.30650 93 3PX -0.06417 0.00276 0.01191 -0.03843 0.08622 94 3PY -0.06978 0.01298 0.10384 0.03547 -0.03776 95 3PZ 0.02409 -0.00183 -0.03235 -0.00349 0.01697 96 10 C 1S -0.00796 -0.00283 0.01153 -0.00918 -0.01363 97 2S -0.21350 -0.20656 0.21664 -0.16262 -0.23215 98 2PX 0.00804 0.08397 0.11818 0.07999 0.01898 99 2PY -0.07708 -0.09703 0.00515 -0.01921 0.02217 100 2PZ 0.11782 0.15508 -0.06860 0.15076 0.09493 101 3S -0.07909 -0.41147 -1.31843 -0.16579 1.83498 102 3PX 0.05928 -0.08411 -0.05914 -0.17376 -0.19843 103 3PY 0.39790 0.64387 -0.84114 0.18091 1.25949 104 3PZ -0.37382 -0.37979 0.89379 -0.02946 -1.37971 105 4XX 0.07384 0.05654 0.00271 -0.01166 0.05784 106 4YY -0.05506 -0.03423 -0.01473 -0.03372 0.03713 107 4ZZ -0.00320 -0.01317 -0.00389 0.02147 -0.05809 108 4XY -0.20319 -0.07444 0.04907 0.03920 -0.01901 109 4XZ -0.15873 0.09157 0.27734 0.25863 0.14475 110 4YZ -0.04912 -0.06420 0.01882 -0.14370 0.00506 111 11 C 1S -0.00795 -0.00286 -0.01152 -0.00916 0.01364 112 2S -0.21345 -0.20707 -0.21620 -0.16223 0.23230 113 2PX 0.00807 0.08369 -0.11840 0.07996 -0.01907 114 2PY 0.07708 0.09702 0.00494 0.01921 0.02218 115 2PZ 0.11782 0.15525 0.06822 0.15065 -0.09509 116 3S -0.07947 -0.40829 1.31945 -0.16842 -1.83487 117 3PX 0.05926 -0.08397 0.05929 -0.17353 0.19873 118 3PY -0.39777 -0.64585 -0.83968 -0.17917 1.25942 119 3PZ -0.37368 -0.38197 -0.89304 -0.02766 1.37963 120 4XX 0.07387 0.05654 -0.00281 -0.01177 -0.05782 121 4YY -0.05509 -0.03421 0.01480 -0.03376 -0.03708 122 4ZZ -0.00319 -0.01315 0.00390 0.02158 0.05806 123 4XY 0.20317 0.07454 0.04893 -0.03923 -0.01896 124 4XZ -0.15864 0.09088 -0.27756 0.25845 -0.14510 125 4YZ 0.04912 0.06424 0.01867 0.14365 0.00485 126 12 C 1S 0.01250 -0.02411 0.00628 -0.05476 0.00292 127 2S 0.10352 -0.31818 -0.08743 -0.61896 0.15363 128 2PX -0.04737 0.03191 -0.11027 0.03325 -0.05008 129 2PY 0.00102 -0.05056 0.04300 0.02093 0.01671 130 2PZ -0.00828 -0.04957 -0.05068 0.01719 0.13549 131 3S -0.49303 1.02545 -0.61275 2.41847 0.40112 132 3PX -0.34233 -0.32931 0.61999 0.23297 -0.07230 133 3PY 0.12472 0.48185 0.31396 -0.04218 -0.68661 134 3PZ 0.41297 0.28805 0.07498 -0.30704 0.07291 135 4XX -0.00307 -0.05909 0.02936 0.05816 0.05462 136 4YY 0.00269 -0.05095 -0.01303 -0.01344 0.05860 137 4ZZ 0.01787 0.09382 -0.02164 -0.07931 -0.11033 138 4XY -0.10633 0.01067 -0.24864 0.09742 -0.06175 139 4XZ 0.10076 0.03416 0.20891 -0.09040 0.00538 140 4YZ 0.10725 0.13271 0.09397 -0.07365 -0.18575 141 13 C 1S 0.02599 0.01632 -0.02233 0.04053 0.01811 142 2S 0.44286 0.19503 -0.31861 0.58836 0.30266 143 2PX 0.14790 -0.08206 0.03969 0.08009 0.05364 144 2PY -0.07892 -0.00859 -0.02665 -0.11219 0.01163 145 2PZ -0.00803 0.09714 -0.06617 0.07370 -0.00818 146 3S -0.65401 -0.68154 1.42387 -1.35573 -1.12597 147 3PX -0.23425 0.21158 -0.15619 -0.47253 -0.32485 148 3PY 0.02509 -0.24809 -0.10616 -0.06169 0.32906 149 3PZ -0.01196 -0.52912 0.55216 -0.26273 0.19012 150 4XX 0.01225 0.23774 -0.04971 -0.07557 -0.15278 151 4YY 0.04531 -0.01090 0.01657 0.07644 0.00358 152 4ZZ 0.00305 -0.20717 0.02335 0.04382 0.15470 153 4XY 0.08589 0.04938 0.09720 0.18004 -0.10149 154 4XZ -0.00814 -0.09606 0.00226 -0.04015 0.08822 155 4YZ 0.01626 -0.29789 0.05481 0.09512 0.20584 156 14 C 1S 0.02599 0.01636 0.02229 0.04051 -0.01815 157 2S 0.44289 0.19570 0.31817 0.58799 -0.30322 158 2PX 0.14792 -0.08217 -0.03945 0.08000 -0.05374 159 2PY 0.07892 0.00853 -0.02667 0.11220 0.01153 160 2PZ -0.00804 0.09729 0.06594 0.07378 0.00809 161 3S -0.65404 -0.68464 -1.42204 -1.35432 1.12718 162 3PX -0.23430 0.21202 0.15568 -0.47180 0.32536 163 3PY -0.02508 0.24787 -0.10680 0.06213 0.32910 164 3PZ -0.01183 -0.53042 -0.55082 -0.26348 -0.18977 165 4XX 0.01223 0.23785 0.04914 -0.07542 0.15286 166 4YY 0.04533 -0.01095 -0.01656 0.07647 -0.00369 167 4ZZ 0.00306 -0.20722 -0.02284 0.04365 -0.15471 168 4XY -0.08591 -0.04916 0.09733 -0.18009 -0.10120 169 4XZ -0.00814 -0.09604 -0.00200 -0.04024 -0.08809 170 4YZ -0.01628 0.29805 0.05407 -0.09497 0.20595 171 15 C 1S 0.01251 -0.02413 -0.00621 -0.05476 -0.00287 172 2S 0.10354 -0.31799 0.08832 -0.61911 -0.15308 173 2PX -0.04740 0.03219 0.11017 0.03328 0.05007 174 2PY -0.00100 0.05065 0.04288 -0.02092 0.01679 175 2PZ -0.00830 -0.04945 0.05080 0.01703 -0.13552 176 3S -0.49299 1.02690 0.60976 2.41744 -0.40327 177 3PX -0.34213 -0.33075 -0.61912 0.23282 0.07200 178 3PY -0.12484 -0.48107 0.31498 0.04127 -0.68703 179 3PZ 0.41284 0.28786 -0.07550 -0.30689 -0.07269 180 4XX -0.00301 -0.05917 -0.02927 0.05815 -0.05471 181 4YY 0.00268 -0.05090 0.01316 -0.01349 -0.05859 182 4ZZ 0.01784 0.09386 0.02147 -0.07925 0.11044 183 4XY 0.10639 -0.01130 -0.24860 -0.09753 -0.06168 184 4XZ 0.10082 0.03363 -0.20901 -0.09046 -0.00527 185 4YZ -0.10726 -0.13250 0.09425 0.07348 -0.18585 186 16 H 1S 0.02355 -0.20416 -0.01720 -0.27260 0.09073 187 2S -0.01146 -0.28733 -0.04885 -0.15186 0.23050 188 3PX -0.03788 -0.05106 -0.03924 0.09890 -0.04986 189 3PY -0.00372 -0.00003 0.00086 -0.00073 -0.00338 190 3PZ 0.09558 0.12605 0.04196 -0.00967 -0.09472 191 17 H 1S 0.08092 0.13798 0.16607 -0.10369 -0.28543 192 2S 0.24728 0.33975 0.33206 0.12211 -0.54632 193 3PX 0.02228 0.05376 -0.09622 0.06642 -0.08752 194 3PY -0.01848 -0.04454 0.00855 -0.03797 0.01141 195 3PZ 0.00532 0.02114 0.02341 -0.02651 -0.04432 196 18 H 1S 0.08093 0.13758 -0.16634 -0.10334 0.28566 197 2S 0.24732 0.33896 -0.33282 0.12281 0.54627 198 3PX 0.02225 0.05401 0.09611 0.06653 0.08743 199 3PY 0.01847 0.04456 0.00844 0.03796 0.01136 200 3PZ 0.00532 0.02109 -0.02346 -0.02647 0.04437 201 19 H 1S 0.02354 -0.20412 0.01770 -0.27270 -0.09054 202 2S -0.01149 -0.28719 0.04952 -0.15215 -0.23053 203 3PX -0.03791 -0.05095 0.03938 0.09900 0.04975 204 3PY 0.00371 0.00003 0.00086 0.00072 -0.00339 205 3PZ 0.09558 0.12596 -0.04223 -0.00959 0.09472 206 20 H 1S 0.10177 0.14997 0.18754 0.17502 -0.03842 207 2S -0.04382 0.31490 0.27003 0.07708 0.06203 208 3PX -0.00481 -0.09510 -0.01265 -0.01104 -0.08385 209 3PY -0.00588 0.06034 -0.03411 -0.00073 0.16237 210 3PZ 0.02181 -0.12198 -0.06995 0.01987 -0.03493 211 21 H 1S 0.09806 -0.02226 0.00323 0.16542 -0.09196 212 2S 0.11058 -0.09418 -0.03489 -0.03049 -0.13004 213 3PX -0.01709 0.09138 0.04013 0.08342 0.07115 214 3PY -0.00567 -0.06346 -0.04012 -0.00611 -0.17098 215 3PZ -0.00257 0.01177 0.00853 -0.01052 0.04218 216 22 H 1S 0.10177 0.14954 -0.18792 0.17497 0.03824 217 2S -0.04379 0.31426 -0.27083 0.07683 -0.06208 218 3PX -0.00481 -0.09507 0.01288 -0.01095 0.08388 219 3PY 0.00589 -0.06041 -0.03394 0.00085 0.16238 220 3PZ 0.02180 -0.12181 0.07025 0.01995 0.03491 221 23 H 1S 0.09803 -0.02224 -0.00318 0.16563 0.09181 222 2S 0.11053 -0.09406 0.03512 -0.03018 0.13013 223 3PX -0.01708 0.09128 -0.04037 0.08331 -0.07131 224 3PY 0.00569 0.06335 -0.04027 0.00597 -0.17100 225 3PZ -0.00257 0.01175 -0.00856 -0.01053 -0.04217 126 127 128 129 130 V V V V V Eigenvalues -- 1.63150 1.63746 1.64337 1.68292 1.70684 1 1 C 1S -0.05601 0.00930 0.00591 0.01575 0.02539 2 2S -0.81049 0.00999 0.04354 0.19164 0.19770 3 2PX 0.01988 -0.00014 -0.03357 -0.10123 -0.00192 4 2PY -0.13686 -0.12388 0.01994 -0.15190 -0.05180 5 2PZ -0.12141 -0.02490 0.02544 0.12871 0.00404 6 3S 2.43212 -0.67138 0.78352 -0.41356 -0.64917 7 3PX 0.16418 0.02618 0.49083 0.36360 -0.48524 8 3PY -0.40830 0.79720 -0.36216 0.19213 0.32360 9 3PZ 0.54680 0.14974 0.15722 -0.40261 0.05691 10 4XX 0.01581 0.05171 -0.03190 -0.12256 0.07827 11 4YY -0.08641 -0.03105 -0.00023 0.27503 -0.00308 12 4ZZ 0.04512 -0.03414 0.07338 -0.14249 -0.05007 13 4XY -0.17654 -0.02640 -0.06015 0.06463 0.23535 14 4XZ 0.01831 -0.04288 -0.03278 0.20553 -0.16288 15 4YZ 0.06553 0.24357 -0.08691 0.11989 0.10321 16 2 O 1S 0.02404 0.02757 0.01890 0.02668 -0.00856 17 2S 0.24342 0.35383 0.51710 0.42554 -0.09700 18 2PX -0.03069 0.08151 -0.17670 0.02706 0.02074 19 2PY -0.04902 0.11871 0.08109 0.08141 -0.03616 20 2PZ -0.15023 0.04726 -0.04328 -0.03600 0.09895 21 3S -0.99529 -1.11367 -1.28607 -1.37504 0.43266 22 3PX 0.58070 -0.50299 0.58833 -0.25270 -0.43017 23 3PY 0.09380 -0.72291 -0.15369 -0.56111 -0.06794 24 3PZ 0.51822 -0.27256 0.17487 -0.02950 -0.32978 25 4XX 0.12604 0.06721 0.15696 0.16129 -0.27713 26 4YY 0.11546 0.08192 0.10495 0.18047 0.21459 27 4ZZ -0.02804 0.11556 0.06233 -0.05037 0.00106 28 4XY -0.06929 0.04342 -0.07703 0.00707 -0.07582 29 4XZ 0.01273 0.14611 0.15109 0.05521 0.01267 30 4YZ 0.08029 0.08333 0.11455 0.11075 -0.19829 31 3 C 1S 0.03085 -0.02346 0.00003 -0.03345 -0.00002 32 2S 0.21899 -0.26865 0.00023 -0.44915 -0.00024 33 2PX 0.02951 -0.11827 0.00008 -0.02388 -0.00003 34 2PY -0.00001 0.00003 0.01238 0.00007 -0.14226 35 2PZ 0.08964 -0.06670 0.00008 -0.04074 -0.00004 36 3S -1.15081 2.08737 -0.00172 2.11756 0.00120 37 3PX 0.32765 -0.02138 0.00015 -0.35011 -0.00013 38 3PY -0.00002 0.00013 0.08260 0.00017 -0.28592 39 3PZ -0.40739 -0.55445 0.00018 -0.41499 -0.00025 40 4XX 0.11955 -0.09011 0.00011 0.00114 -0.00001 41 4YY -0.06583 0.22854 -0.00017 0.08402 0.00006 42 4ZZ -0.02648 -0.10034 0.00005 -0.09039 -0.00005 43 4XY -0.00003 0.00003 0.06886 0.00001 -0.05053 44 4XZ 0.05136 -0.01739 0.00004 0.09411 0.00002 45 4YZ 0.00003 -0.00004 -0.10926 -0.00005 0.13122 46 4 C 1S -0.05602 0.00931 -0.00598 0.01577 -0.02538 47 2S -0.81061 0.01006 -0.04428 0.19169 -0.19760 48 2PX 0.01987 -0.00010 0.03357 -0.10117 0.00185 49 2PY 0.13685 0.12390 0.01986 0.15192 -0.05170 50 2PZ -0.12139 -0.02494 -0.02547 0.12869 -0.00396 51 3S 2.43332 -0.67281 -0.78029 -0.41398 0.64891 52 3PX 0.16447 0.02588 -0.49070 0.36309 0.48551 53 3PY 0.40847 -0.79778 -0.36059 -0.19245 0.32351 54 3PZ 0.54712 0.14961 -0.15695 -0.40243 -0.05718 55 4XX 0.01578 0.05174 0.03186 -0.12247 -0.07833 56 4YY -0.08640 -0.03101 0.00019 0.27504 0.00325 57 4ZZ 0.04516 -0.03425 -0.07331 -0.14254 0.04999 58 4XY 0.17657 0.02630 -0.06007 -0.06484 0.23516 59 4XZ 0.01831 -0.04281 0.03287 0.20532 0.16306 60 4YZ -0.06544 -0.24367 -0.08656 -0.11994 0.10311 61 5 H 1S 0.22433 -0.07157 0.00013 -0.08707 -0.00004 62 2S 0.38150 -0.01926 0.00015 -0.16778 -0.00009 63 3PX 0.08269 0.01755 0.00002 -0.00770 0.00000 64 3PY 0.00001 0.00000 -0.01979 -0.00002 0.04450 65 3PZ 0.03083 0.02596 -0.00001 0.01239 0.00001 66 6 H 1S -0.03988 -0.20527 0.00011 -0.15855 -0.00011 67 2S -0.01796 -0.34782 0.00020 -0.20208 -0.00014 68 3PX -0.01677 -0.00761 0.00000 0.00482 -0.00001 69 3PY -0.00002 0.00004 0.06606 0.00005 -0.13292 70 3PZ -0.04968 -0.07054 0.00003 0.00193 -0.00003 71 7 O 1S 0.02405 0.02755 -0.01890 0.02667 0.00859 72 2S 0.24375 0.35329 -0.51730 0.42554 0.09747 73 2PX -0.03078 0.08173 0.17659 0.02705 -0.02070 74 2PY 0.04899 -0.11862 0.08128 -0.08139 -0.03624 75 2PZ -0.15027 0.04731 0.04310 -0.03591 -0.09898 76 3S -0.99622 -1.11239 1.28642 -1.37485 -0.43417 77 3PX 0.58111 -0.50370 -0.58716 -0.25302 0.42984 78 3PY -0.09374 0.72281 -0.15467 0.56125 -0.06737 79 3PZ 0.51836 -0.27277 -0.17407 -0.02980 0.32968 80 4XX 0.12614 0.06705 -0.15689 0.16108 0.27729 81 4YY 0.11554 0.08186 -0.10495 0.18069 -0.21438 82 4ZZ -0.02801 0.11544 -0.06252 -0.05037 -0.00111 83 4XY 0.06932 -0.04348 -0.07691 -0.00700 -0.07582 84 4XZ 0.01281 0.14590 -0.15129 0.05524 -0.01263 85 4YZ -0.08035 -0.08323 0.11458 -0.11058 -0.19847 86 8 H 1S -0.27861 0.08936 0.05244 -0.00271 -0.13522 87 2S -0.05505 0.19376 0.12668 -0.11082 -0.10419 88 3PX 0.09790 0.01553 -0.04419 -0.03697 0.02316 89 3PY -0.00407 -0.05429 0.06437 0.02356 -0.09082 90 3PZ 0.01283 -0.00830 0.01850 0.01970 -0.02744 91 9 H 1S -0.27856 0.08922 -0.05279 -0.00286 0.13521 92 2S -0.05496 0.19349 -0.12704 -0.11095 0.10411 93 3PX 0.09787 0.01557 0.04425 -0.03697 -0.02321 94 3PY 0.00399 0.05437 0.06429 -0.02349 -0.09082 95 3PZ 0.01286 -0.00832 -0.01848 0.01969 0.02744 96 10 C 1S 0.00687 0.00341 -0.01850 -0.00102 -0.03199 97 2S 0.10158 -0.06267 -0.34677 -0.19446 -0.35297 98 2PX 0.04377 0.00424 0.00501 0.00679 0.02430 99 2PY 0.01657 -0.06165 -0.03133 0.08876 0.04875 100 2PZ -0.09471 -0.02578 0.02159 0.14604 0.04457 101 3S 0.09616 -0.03868 1.73883 0.19960 2.77290 102 3PX -0.09967 -0.06576 -0.09500 0.03451 -0.15685 103 3PY -0.14950 0.46887 0.90926 -0.24690 1.33760 104 3PZ 0.05840 -0.40555 -0.73900 -0.00257 -1.57783 105 4XX 0.07744 0.02642 0.11222 -0.16659 0.09227 106 4YY 0.01480 0.04525 -0.00462 -0.05734 0.03778 107 4ZZ -0.06978 -0.07139 -0.07814 0.22197 -0.09357 108 4XY -0.00549 -0.02266 -0.00756 -0.00826 0.03853 109 4XZ 0.26769 0.03279 0.04192 -0.06013 -0.01721 110 4YZ 0.08156 0.15567 -0.08675 -0.00486 -0.02842 111 11 C 1S 0.00687 0.00343 0.01850 -0.00105 0.03199 112 2S 0.10146 -0.06230 0.34701 -0.19473 0.35278 113 2PX 0.04377 0.00425 -0.00500 0.00679 -0.02428 114 2PY -0.01654 0.06159 -0.03142 -0.08882 0.04865 115 2PZ -0.09471 -0.02578 -0.02169 0.14607 -0.04444 116 3S 0.09647 -0.04028 -1.73866 0.20178 -2.77262 117 3PX -0.09966 -0.06576 0.09514 0.03441 0.15696 118 3PY 0.14934 -0.46804 0.91000 0.24587 1.33784 119 3PZ 0.05839 -0.40509 0.73962 -0.00383 1.57788 120 4XX 0.07749 0.02630 -0.11218 -0.16651 -0.09244 121 4YY 0.01479 0.04527 0.00459 -0.05730 -0.03785 122 4ZZ -0.06981 -0.07132 0.07815 0.22189 0.09381 123 4XY 0.00547 0.02266 -0.00756 0.00823 0.03855 124 4XZ 0.26772 0.03281 -0.04187 -0.06016 0.01718 125 4YZ -0.08152 -0.15578 -0.08666 0.00488 -0.02845 126 12 C 1S 0.04153 -0.02028 -0.01433 -0.01219 -0.01656 127 2S 0.44317 -0.24547 -0.06318 0.00175 -0.09734 128 2PX 0.03135 0.01713 0.02713 0.10841 0.10220 129 2PY 0.00920 -0.14692 0.01717 0.03576 0.06462 130 2PZ -0.01185 -0.02701 0.05767 -0.15207 0.06521 131 3S -1.80098 0.95507 0.91151 0.32574 0.86812 132 3PX -0.40245 0.06391 0.11586 0.04342 -0.01497 133 3PY -0.13503 1.16123 -0.46206 -0.39690 -0.98244 134 3PZ 0.29723 -0.35077 -0.36612 0.09562 0.25693 135 4XX -0.05407 -0.07277 -0.22717 -0.14724 -0.13668 136 4YY 0.01366 -0.10890 -0.00201 0.07330 0.09036 137 4ZZ 0.06875 0.17037 0.21075 0.04882 0.01969 138 4XY 0.13759 0.09260 -0.06499 0.10254 -0.02220 139 4XZ -0.00779 -0.02692 0.07215 0.07785 0.13424 140 4YZ 0.04764 0.07698 0.08308 -0.16943 -0.11006 141 13 C 1S -0.00830 0.01222 0.00634 -0.00220 -0.04318 142 2S 0.02750 0.17948 0.15675 -0.07631 -0.57843 143 2PX 0.07453 -0.00231 0.08727 -0.02427 -0.05454 144 2PY -0.07518 0.00636 0.02091 -0.00785 -0.01825 145 2PZ 0.04696 0.01317 -0.11054 0.00117 -0.08290 146 3S 0.39985 -0.51852 -0.68734 0.09929 1.48346 147 3PX 0.02575 0.01235 -0.81561 0.01543 -0.18716 148 3PY 0.27931 -0.34413 0.08270 0.11806 -0.26243 149 3PZ -0.05052 0.07683 1.08438 -0.14929 0.40134 150 4XX 0.05383 0.03059 0.00993 -0.04641 -0.02772 151 4YY -0.02080 -0.03187 -0.00569 0.02342 0.01056 152 4ZZ -0.03921 0.01193 -0.01696 0.02677 -0.01550 153 4XY 0.18008 -0.23648 0.05969 0.13373 0.06543 154 4XZ -0.06957 0.15588 -0.05009 -0.07447 -0.06169 155 4YZ 0.05663 -0.00624 -0.18542 -0.01252 -0.02968 156 14 C 1S -0.00830 0.01222 -0.00638 -0.00225 0.04317 157 2S 0.02752 0.17937 -0.15714 -0.07694 0.57834 158 2PX 0.07459 -0.00241 -0.08723 -0.02435 0.05456 159 2PY 0.07517 -0.00634 0.02092 0.00787 -0.01832 160 2PZ 0.04689 0.01330 0.11052 0.00111 0.08292 161 3S 0.39981 -0.51800 0.68868 0.10103 -1.48326 162 3PX 0.02527 0.01331 0.81576 0.01542 0.18712 163 3PY -0.27932 0.34409 0.08203 -0.11771 -0.26251 164 3PZ -0.04980 0.07552 -1.08440 -0.14908 -0.40150 165 4XX 0.05382 0.03056 -0.00990 -0.04646 0.02761 166 4YY -0.02077 -0.03190 0.00569 0.02345 -0.01046 167 4ZZ -0.03925 0.01201 0.01690 0.02676 0.01550 168 4XY -0.18015 0.23659 0.05934 -0.13377 0.06535 169 4XZ -0.06962 0.15599 0.04986 -0.07449 0.06156 170 4YZ -0.05649 0.00591 -0.18545 0.01250 -0.02964 171 15 C 1S 0.04152 -0.02025 0.01440 -0.01221 0.01656 172 2S 0.44316 -0.24535 0.06405 0.00175 0.09740 173 2PX 0.03137 0.01706 -0.02712 0.10857 -0.10218 174 2PY -0.00920 0.14692 0.01698 -0.03580 0.06458 175 2PZ -0.01185 -0.02704 -0.05764 -0.15204 -0.06537 176 3S -1.80049 0.95389 -0.91490 0.32632 -0.86816 177 3PX -0.40212 0.06360 -0.11634 0.04340 0.01501 178 3PY 0.13513 -1.16150 -0.46044 0.39761 -0.98196 179 3PZ 0.29691 -0.35021 0.36682 0.09594 -0.25685 180 4XX -0.05422 -0.07247 0.22722 -0.14736 0.13655 181 4YY 0.01365 -0.10885 0.00216 0.07336 -0.09027 182 4ZZ 0.06889 0.17004 -0.21090 0.04882 -0.01963 183 4XY -0.13752 -0.09264 -0.06492 -0.10256 -0.02220 184 4XZ -0.00772 -0.02699 -0.07210 0.07801 -0.13426 185 4YZ -0.04775 -0.07685 0.08313 0.16955 -0.10988 186 16 H 1S 0.22856 -0.27111 0.00797 0.01384 0.05731 187 2S 0.17444 -0.54564 0.10862 0.14546 0.28214 188 3PX 0.12761 0.03862 -0.06542 0.03248 0.01534 189 3PY -0.00554 0.01110 -0.00086 -0.01327 -0.02714 190 3PZ 0.00803 -0.02595 0.04700 0.01057 -0.04553 191 17 H 1S 0.05435 0.30451 -0.08367 -0.14866 -0.23984 192 2S -0.09393 0.18722 -0.23381 -0.06785 -0.50155 193 3PX 0.12790 0.03401 -0.02202 -0.05117 0.02896 194 3PY 0.02301 0.00316 -0.06403 -0.03226 -0.04197 195 3PZ 0.00336 0.05860 0.02982 -0.00397 -0.02252 196 18 H 1S 0.05437 0.30453 0.08336 -0.14886 0.23969 197 2S -0.09392 0.18735 0.23346 -0.06825 0.50145 198 3PX 0.12788 0.03399 0.02203 -0.05114 -0.02899 199 3PY -0.02298 -0.00324 -0.06406 0.03230 -0.04194 200 3PZ 0.00339 0.05855 -0.02989 -0.00399 0.02251 201 19 H 1S 0.22857 -0.27109 -0.00735 0.01387 -0.05725 202 2S 0.17447 -0.54568 -0.10769 0.14568 -0.28194 203 3PX 0.12756 0.03868 0.06540 0.03252 -0.01534 204 3PY 0.00553 -0.01110 -0.00084 0.01330 -0.02713 205 3PZ 0.00810 -0.02604 -0.04696 0.01051 0.04553 206 20 H 1S -0.03506 0.03186 0.19180 0.02606 0.22668 207 2S -0.09055 0.11404 0.35155 -0.00080 0.27277 208 3PX 0.01799 0.00706 -0.00563 0.02730 -0.03692 209 3PY -0.00782 -0.03830 -0.11730 -0.00968 -0.05439 210 3PZ 0.02185 -0.03367 -0.10569 0.04031 -0.08053 211 21 H 1S -0.00518 0.09272 -0.24803 -0.07972 0.07502 212 2S -0.07995 0.09120 -0.37493 -0.05090 -0.03381 213 3PX 0.03305 -0.12423 0.08448 0.05989 0.02224 214 3PY -0.03053 0.03332 0.12885 0.01037 0.00927 215 3PZ -0.01015 -0.00612 -0.07624 -0.00575 -0.00901 216 22 H 1S -0.03491 0.03161 -0.19193 0.02624 -0.22668 217 2S -0.09031 0.11362 -0.35178 -0.00059 -0.27278 218 3PX 0.01800 0.00703 0.00563 0.02726 0.03695 219 3PY 0.00792 0.03809 -0.11734 0.00969 -0.05438 220 3PZ 0.02179 -0.03355 0.10574 0.04025 0.08056 221 23 H 1S -0.00533 0.09300 0.24786 -0.07960 -0.07511 222 2S -0.08015 0.09164 0.37479 -0.05085 0.03375 223 3PX 0.03310 -0.12431 -0.08432 0.05991 -0.02218 224 3PY 0.03043 -0.03308 0.12892 -0.01034 0.00928 225 3PZ -0.01020 -0.00601 0.07625 -0.00573 0.00902 131 132 133 134 135 V V V V V Eigenvalues -- 1.71444 1.74741 1.77000 1.77654 1.79034 1 1 C 1S 0.01962 -0.00412 0.04946 0.01395 0.02222 2 2S 0.29496 -0.03064 0.53335 0.10386 0.10879 3 2PX -0.02301 -0.00192 0.00291 0.08198 0.16330 4 2PY -0.04421 0.12000 -0.04175 0.07666 -0.00132 5 2PZ 0.06138 -0.06868 -0.10833 0.03133 -0.00447 6 3S -0.73944 -0.34539 -2.58963 -0.46993 -0.33599 7 3PX 0.30248 0.27091 -0.16653 -1.35843 0.01829 8 3PY 0.17641 -0.02471 -0.54091 -0.49850 0.07001 9 3PZ -0.11344 -0.01835 0.31626 -0.22994 -0.06642 10 4XX -0.04452 0.11388 -0.00467 -0.06857 0.02797 11 4YY 0.11540 -0.22256 -0.02477 0.01830 0.07186 12 4ZZ -0.05867 0.07762 0.03285 0.05454 -0.07283 13 4XY -0.17322 0.28020 0.05659 -0.08054 -0.10831 14 4XZ 0.03813 0.09537 -0.11619 -0.21370 -0.12416 15 4YZ -0.06350 -0.03354 0.13473 -0.15360 -0.11460 16 2 O 1S 0.00806 0.02540 -0.01676 -0.03155 0.03069 17 2S 0.08057 0.28226 -0.14834 -0.27936 0.53296 18 2PX 0.01884 0.14834 -0.03481 -0.11720 -0.03471 19 2PY 0.00926 0.06265 -0.04861 0.03977 0.03151 20 2PZ -0.00060 0.00129 0.01536 0.05097 0.02523 21 3S -0.36966 -1.04902 0.66425 1.29513 -1.66118 22 3PX -0.02217 -0.48875 -0.18682 -0.02873 0.03158 23 3PY -0.17189 -0.46173 0.18615 0.20529 -0.48701 24 3PZ -0.00036 -0.14615 -0.17882 -0.16813 -0.15899 25 4XX 0.05084 0.12279 -0.13975 -0.11392 0.18439 26 4YY 0.07425 0.06300 0.02053 -0.25773 0.26664 27 4ZZ -0.07025 0.02312 0.00306 0.13972 -0.10606 28 4XY 0.00645 -0.03960 -0.04058 0.17267 -0.05121 29 4XZ -0.00284 0.01928 -0.07438 0.10576 0.02482 30 4YZ -0.06286 0.17123 -0.08957 -0.12245 -0.02619 31 3 C 1S -0.01570 -0.02899 0.00000 -0.00001 -0.04980 32 2S -0.26601 -0.26831 0.00004 -0.00010 -0.67786 33 2PX 0.06181 -0.11913 0.00001 0.00003 0.04314 34 2PY -0.00003 0.00002 -0.01598 0.11224 -0.00001 35 2PZ 0.00040 -0.11586 0.00001 0.00001 -0.00637 36 3S 0.77464 1.90005 -0.00019 0.00029 2.46920 37 3PX -0.39945 0.17490 0.00000 -0.00018 -0.79847 38 3PY -0.00007 0.00004 -0.02217 0.21149 -0.00001 39 3PZ -0.02107 -0.32557 0.00002 -0.00001 -0.33758 40 4XX 0.07366 -0.08323 0.00000 0.00004 0.21250 41 4YY -0.10953 0.25891 -0.00001 -0.00005 -0.15477 42 4ZZ 0.04295 -0.15485 0.00001 0.00001 -0.03891 43 4XY -0.00003 0.00003 0.00258 0.04287 -0.00001 44 4XZ 0.13218 -0.14676 0.00001 0.00006 0.20580 45 4YZ 0.00004 -0.00002 -0.01480 -0.13967 0.00001 46 4 C 1S 0.01961 -0.00414 -0.04947 -0.01393 0.02222 47 2S 0.29481 -0.03065 -0.53343 -0.10370 0.10896 48 2PX -0.02297 -0.00199 -0.00290 -0.08194 0.16326 49 2PY 0.04416 -0.11997 -0.04174 0.07674 0.00130 50 2PZ 0.06137 -0.06864 0.10834 -0.03129 -0.00442 51 3S -0.73910 -0.34504 2.58993 0.46940 -0.33639 52 3PX 0.30256 0.27120 0.16637 1.35852 0.01798 53 3PY -0.17628 0.02446 -0.54085 -0.49874 -0.06993 54 3PZ -0.11348 -0.01842 -0.31627 0.22984 -0.06663 55 4XX -0.04454 0.11389 0.00467 0.06851 0.02793 56 4YY 0.11538 -0.22256 0.02477 -0.01811 0.07186 57 4ZZ -0.05862 0.07758 -0.03284 -0.05462 -0.07282 58 4XY 0.17333 -0.28023 0.05660 -0.08043 0.10834 59 4XZ 0.03815 0.09542 0.11616 0.21365 -0.12418 60 4YZ 0.06360 0.03346 0.13474 -0.15357 0.11463 61 5 H 1S -0.10800 -0.00162 0.00000 -0.00005 -0.23582 62 2S -0.14085 -0.19574 0.00003 -0.00003 -0.19969 63 3PX -0.04136 0.00095 0.00000 -0.00002 -0.08832 64 3PY 0.00002 -0.00002 -0.02550 -0.04559 0.00001 65 3PZ -0.01558 0.01866 0.00000 -0.00001 -0.00663 66 6 H 1S -0.01721 -0.26306 0.00003 -0.00001 -0.21797 67 2S 0.06189 -0.34406 0.00002 0.00004 -0.02883 68 3PX 0.01971 -0.04175 0.00000 0.00001 -0.01427 69 3PY -0.00004 0.00003 -0.03944 0.12263 -0.00001 70 3PZ 0.08941 -0.12137 0.00000 0.00005 0.11692 71 7 O 1S 0.00806 0.02541 0.01676 0.03155 0.03068 72 2S 0.08064 0.28227 0.14828 0.27947 0.53282 73 2PX 0.01880 0.14840 0.03477 0.11716 -0.03472 74 2PY -0.00929 -0.06264 -0.04860 0.03976 -0.03151 75 2PZ -0.00063 0.00128 -0.01535 -0.05096 0.02525 76 3S -0.36984 -1.04920 -0.66404 -1.29544 -1.66067 77 3PX -0.02193 -0.48883 0.18691 0.02878 0.03149 78 3PY 0.17187 0.46181 0.18604 0.20541 0.48694 79 3PZ -0.00024 -0.14607 0.17885 0.16810 -0.15900 80 4XX 0.05094 0.12278 0.13971 0.11395 0.18432 81 4YY 0.07414 0.06308 -0.02053 0.25781 0.26657 82 4ZZ -0.07022 0.02307 -0.00307 -0.13977 -0.10602 83 4XY -0.00649 0.03962 -0.04060 0.17266 0.05116 84 4XZ -0.00281 0.01928 0.07439 -0.10575 0.02485 85 4YZ 0.06280 -0.17122 -0.08954 -0.12236 0.02630 86 8 H 1S 0.13590 -0.01172 -0.20928 -0.01626 0.13034 87 2S 0.02709 0.02376 -0.38099 0.14520 -0.04110 88 3PX 0.04102 -0.09885 -0.04689 0.09669 0.09254 89 3PY 0.02285 -0.06145 -0.11594 0.06866 0.01508 90 3PZ -0.00774 0.00249 -0.05690 0.04774 -0.04881 91 9 H 1S 0.13594 -0.01169 0.20927 0.01637 0.13033 92 2S 0.02718 0.02380 0.38096 -0.14518 -0.04105 93 3PX 0.04101 -0.09884 0.04689 -0.09664 0.09258 94 3PY -0.02290 0.06148 -0.11596 0.06864 -0.01507 95 3PZ -0.00772 0.00248 0.05688 -0.04775 -0.04882 96 10 C 1S 0.00081 -0.00206 0.01920 -0.01032 0.00249 97 2S 0.15845 0.10161 0.19183 0.01376 0.08755 98 2PX -0.00903 -0.00528 0.02184 -0.01435 0.04845 99 2PY -0.08632 -0.03360 -0.06505 -0.04194 -0.06152 100 2PZ -0.05138 -0.03669 -0.04356 -0.10351 -0.00712 101 3S -0.33955 -0.01906 -1.89494 0.43038 -0.32662 102 3PX 0.07367 0.01659 -0.15939 -0.00216 -0.09711 103 3PY 0.19999 -0.19200 -0.87437 0.30407 0.22655 104 3PZ 0.13395 0.35475 1.23117 0.14499 0.12045 105 4XX 0.06044 -0.02087 -0.05446 0.05359 -0.04880 106 4YY 0.09112 0.08828 -0.05750 -0.01552 0.11032 107 4ZZ -0.17460 -0.10163 0.06263 -0.04068 -0.10294 108 4XY 0.00176 -0.02338 -0.01611 0.00075 -0.05527 109 4XZ -0.12385 -0.00536 0.15238 0.03865 0.01721 110 4YZ -0.10902 -0.16904 -0.00829 -0.06387 -0.11483 111 11 C 1S 0.00082 -0.00206 -0.01920 0.01032 0.00248 112 2S 0.15860 0.10147 -0.19184 -0.01375 0.08748 113 2PX -0.00904 -0.00526 -0.02185 0.01436 0.04846 114 2PY 0.08634 0.03357 -0.06507 -0.04194 0.06151 115 2PZ -0.05142 -0.03664 0.04356 0.10352 -0.00713 116 3S -0.34038 -0.01811 1.89496 -0.43045 -0.32586 117 3PX 0.07370 0.01658 0.15933 0.00215 -0.09717 118 3PY -0.19962 0.19161 -0.87432 0.30401 -0.22696 119 3PZ 0.13442 0.35415 -1.23125 -0.14502 0.12013 120 4XX 0.06044 -0.02086 0.05447 -0.05359 -0.04877 121 4YY 0.09111 0.08829 0.05748 0.01553 0.11030 122 4ZZ -0.17459 -0.10163 -0.06260 0.04066 -0.10295 123 4XY -0.00174 0.02339 -0.01609 0.00075 0.05529 124 4XZ -0.12383 -0.00538 -0.15238 -0.03866 0.01724 125 4YZ 0.10904 0.16904 -0.00833 -0.06388 0.11486 126 12 C 1S -0.02093 -0.00542 0.00144 -0.02654 -0.03457 127 2S -0.26764 -0.11173 -0.04857 -0.29739 -0.11448 128 2PX 0.21009 -0.02098 0.01662 0.09110 -0.13985 129 2PY -0.01456 0.08429 -0.04273 0.04840 -0.10901 130 2PZ 0.15665 0.17805 -0.01465 0.01115 0.05488 131 3S 1.04913 0.48440 -0.30370 0.96467 0.94546 132 3PX -0.14495 0.09818 -0.70781 -0.11094 0.24952 133 3PY -0.03490 -0.68849 0.76293 -0.36613 0.25654 134 3PZ -0.32608 -0.39292 -0.46407 -0.48896 -0.09631 135 4XX 0.09467 -0.00254 -0.00943 -0.20567 -0.02511 136 4YY -0.02100 0.04355 -0.02433 -0.03121 0.02599 137 4ZZ -0.06549 -0.02225 0.05194 0.21164 -0.03204 138 4XY 0.19780 -0.01799 0.13908 0.12329 -0.09973 139 4XZ 0.13272 -0.06491 0.10150 0.04732 -0.13511 140 4YZ 0.18411 0.17742 0.18112 0.05397 0.08247 141 13 C 1S 0.00153 -0.00374 0.08188 -0.01512 0.01314 142 2S -0.05353 0.00092 0.80568 -0.30613 -0.06815 143 2PX -0.18300 -0.02769 -0.00771 -0.11517 0.02467 144 2PY -0.16722 -0.05373 0.05573 0.01776 0.14939 145 2PZ -0.08857 -0.02256 -0.05127 -0.01011 0.02224 146 3S -0.24561 -0.10448 -2.93035 0.42972 -0.18768 147 3PX 0.10864 -0.19545 -0.07197 0.10937 -0.11452 148 3PY 0.08013 0.16992 0.15073 -0.33799 -0.28591 149 3PZ 0.08204 0.06863 0.24894 -0.19927 -0.00357 150 4XX 0.20239 -0.05132 0.17253 -0.03730 -0.16147 151 4YY -0.26577 -0.05180 -0.04860 -0.02002 0.28069 152 4ZZ 0.06121 0.09357 -0.06125 0.05049 -0.09126 153 4XY 0.10284 0.08491 -0.14856 -0.11015 -0.10455 154 4XZ 0.14514 -0.05645 0.18019 0.02039 -0.08003 155 4YZ 0.09322 0.15109 -0.09962 0.13848 0.00213 156 14 C 1S 0.00154 -0.00376 -0.08188 0.01513 0.01314 157 2S -0.05345 0.00079 -0.80566 0.30610 -0.06820 158 2PX -0.18297 -0.02766 0.00774 0.11514 0.02465 159 2PY 0.16723 0.05375 0.05570 0.01775 -0.14940 160 2PZ -0.08853 -0.02256 0.05128 0.01011 0.02222 161 3S -0.24576 -0.10394 2.93039 -0.42979 -0.18774 162 3PX 0.10874 -0.19559 0.07201 -0.10934 -0.11464 163 3PY -0.08017 -0.16996 0.15076 -0.33793 0.28596 164 3PZ 0.08180 0.06876 -0.24894 0.19923 -0.00348 165 4XX 0.20236 -0.05135 -0.17256 0.03732 -0.16149 166 4YY -0.26575 -0.05176 0.04865 0.02003 0.28067 167 4ZZ 0.06124 0.09355 0.06122 -0.05050 -0.09124 168 4XY -0.10285 -0.08498 -0.14850 -0.11015 0.10463 169 4XZ 0.14516 -0.05654 -0.18021 -0.02037 -0.08006 170 4YZ -0.09331 -0.15103 -0.09957 0.13851 -0.00211 171 15 C 1S -0.02093 -0.00542 -0.00143 0.02653 -0.03458 172 2S -0.26760 -0.11176 0.04860 0.29730 -0.11466 173 2PX 0.21009 -0.02104 -0.01665 -0.09105 -0.13989 174 2PY 0.01456 -0.08432 -0.04272 0.04844 0.10896 175 2PZ 0.15662 0.17806 0.01461 -0.01116 0.05493 176 3S 1.04882 0.48453 0.30338 -0.96416 0.94594 177 3PX -0.14497 0.09841 0.70780 0.11098 0.24946 178 3PY 0.03467 0.68881 0.76275 -0.36633 -0.25611 179 3PZ -0.32611 -0.39263 0.46425 0.48885 -0.09645 180 4XX 0.09465 -0.00250 0.00946 0.20571 -0.02517 181 4YY -0.02099 0.04360 0.02429 0.03119 0.02600 182 4ZZ -0.06549 -0.02232 -0.05192 -0.21165 -0.03197 183 4XY -0.19785 0.01808 0.13911 0.12325 0.09977 184 4XZ 0.13267 -0.06497 -0.10149 -0.04731 -0.13515 185 4YZ -0.18411 -0.17738 0.18118 0.05402 -0.08249 186 16 H 1S -0.09161 0.07630 -0.13205 0.00651 -0.16533 187 2S -0.08466 0.23523 -0.23337 0.06228 -0.17583 188 3PX 0.03792 0.01510 -0.06013 0.05503 0.02446 189 3PY -0.00160 -0.01013 0.00100 -0.00039 -0.00915 190 3PZ 0.03346 0.07397 0.02325 -0.00527 0.03086 191 17 H 1S 0.01462 -0.18680 0.20247 0.04236 -0.02458 192 2S 0.07885 -0.09769 0.38428 0.03257 0.07489 193 3PX -0.07049 0.00348 -0.06390 -0.04113 0.00482 194 3PY 0.02303 0.01944 0.02745 -0.03952 0.03141 195 3PZ -0.02056 -0.06218 0.03782 0.03835 -0.05409 196 18 H 1S 0.01468 -0.18688 -0.20243 -0.04233 -0.02461 197 2S 0.07900 -0.09786 -0.38428 -0.03254 0.07478 198 3PX -0.07051 0.00350 0.06391 0.04111 0.00481 199 3PY -0.02303 -0.01944 0.02745 -0.03953 -0.03139 200 3PZ -0.02055 -0.06220 -0.03780 -0.03835 -0.05409 201 19 H 1S -0.09163 0.07633 0.13207 -0.00658 -0.16529 202 2S -0.08473 0.23532 0.23335 -0.06238 -0.17573 203 3PX 0.03794 0.01509 0.06013 -0.05502 0.02445 204 3PY 0.00159 0.01013 0.00100 -0.00039 0.00915 205 3PZ 0.03346 0.07397 -0.02328 0.00525 0.03086 206 20 H 1S 0.00548 -0.08355 -0.27304 0.05306 0.01792 207 2S 0.05807 -0.04955 -0.20481 -0.09505 0.01111 208 3PX -0.00777 0.05810 0.03226 -0.11150 0.01371 209 3PY 0.03654 0.01381 0.05170 0.14358 -0.03799 210 3PZ 0.01716 0.08163 0.03166 -0.03063 0.00141 211 21 H 1S 0.01821 0.00908 -0.34666 0.08202 0.07670 212 2S 0.06214 0.01589 -0.37883 0.03265 0.01523 213 3PX -0.01243 0.02756 0.14813 0.06580 0.03094 214 3PY 0.04616 0.00767 0.08619 -0.14159 -0.06170 215 3PZ -0.02396 -0.00239 -0.01922 0.06912 0.00103 216 22 H 1S 0.00542 -0.08346 0.27304 -0.05303 0.01799 217 2S 0.05798 -0.04943 0.20480 0.09509 0.01113 218 3PX -0.00778 0.05813 -0.03227 0.11149 0.01367 219 3PY -0.03661 -0.01374 0.05170 0.14356 0.03797 220 3PZ 0.01718 0.08162 -0.03167 0.03061 0.00138 221 23 H 1S 0.01823 0.00912 0.34665 -0.08202 0.07670 222 2S 0.06222 0.01591 0.37884 -0.03264 0.01518 223 3PX -0.01243 0.02751 -0.14813 -0.06580 0.03097 224 3PY -0.04610 -0.00773 0.08621 -0.14159 0.06171 225 3PZ -0.02394 -0.00242 0.01923 -0.06913 0.00102 136 137 138 139 140 V V V V V Eigenvalues -- 1.83585 1.86627 1.87974 1.89613 1.89944 1 1 C 1S 0.00257 0.04482 -0.00805 -0.01491 -0.00493 2 2S 0.43858 0.56260 0.13317 0.25708 0.30496 3 2PX -0.03749 0.01069 -0.17339 -0.02487 -0.19532 4 2PY 0.21391 -0.01936 0.09005 0.20151 -0.01449 5 2PZ 0.07100 -0.06281 0.02560 0.04553 0.10655 6 3S -0.62124 -1.95383 0.06900 0.26054 -0.50022 7 3PX 0.29520 -0.36563 0.20474 -0.15268 0.28450 8 3PY -0.27877 0.45127 -0.14432 -0.47510 -0.23655 9 3PZ -0.31692 0.75319 -0.01540 -0.10749 -0.16463 10 4XX 0.20272 0.03965 0.06241 0.14200 -0.06321 11 4YY -0.25683 -0.02519 -0.15382 -0.30461 0.02050 12 4ZZ 0.00790 -0.01628 0.04338 0.07816 -0.01279 13 4XY -0.15342 -0.23333 -0.10069 -0.10001 0.02230 14 4XZ 0.18717 -0.18931 0.13846 -0.06688 0.14946 15 4YZ -0.10388 0.10107 0.07767 -0.04696 0.04118 16 2 O 1S 0.01556 -0.01520 0.00625 0.02062 -0.00844 17 2S -0.14190 -0.24775 -0.07733 0.24445 -0.16568 18 2PX 0.15883 0.00250 0.10038 0.06288 0.07785 19 2PY -0.03643 0.05159 -0.06350 -0.04017 -0.01006 20 2PZ 0.06197 0.06265 -0.03269 0.01459 -0.00103 21 3S 0.09555 0.84377 -0.04098 -0.93689 0.36747 22 3PX -0.09175 -0.26529 -0.13746 -0.10368 -0.14496 23 3PY 0.05490 -0.06138 0.06597 -0.16144 0.11070 24 3PZ -0.00628 -0.32777 0.12201 -0.03571 0.07988 25 4XX 0.16837 -0.01758 -0.03976 -0.01800 -0.10452 26 4YY -0.03938 -0.23748 -0.01295 0.15237 -0.01292 27 4ZZ -0.14051 0.08449 0.01938 0.01627 0.02892 28 4XY 0.00456 0.20662 -0.13402 -0.20384 0.00778 29 4XZ -0.09514 0.00387 0.12965 0.17471 -0.00737 30 4YZ -0.08522 -0.00593 0.07253 0.01014 -0.16610 31 3 C 1S -0.00961 0.00000 -0.00069 -0.03737 -0.00003 32 2S 0.07113 0.00000 -0.07960 -0.41755 -0.00030 33 2PX -0.04254 -0.00002 0.03813 0.00866 -0.00003 34 2PY 0.00001 0.05156 0.00002 0.00000 -0.01575 35 2PZ -0.01574 0.00001 -0.00837 -0.00882 -0.00001 36 3S -0.03510 0.00005 0.06333 1.49602 0.00121 37 3PX -0.15257 -0.00006 0.14476 -0.33979 -0.00034 38 3PY 0.00000 -0.12163 0.00000 -0.00010 0.14597 39 3PZ 0.11878 0.00003 -0.18922 -0.44568 -0.00024 40 4XX 0.00001 -0.00001 0.03490 0.13358 0.00010 41 4YY -0.11019 -0.00004 0.09506 -0.05320 -0.00011 42 4ZZ 0.09502 0.00004 -0.10474 -0.06401 0.00001 43 4XY 0.00000 0.09117 -0.00002 0.00007 -0.12704 44 4XZ 0.04930 0.00001 0.00695 0.15759 0.00011 45 4YZ -0.00001 -0.00826 0.00001 0.00004 -0.04444 46 4 C 1S 0.00256 -0.04482 -0.00808 -0.01490 0.00490 47 2S 0.43838 -0.56277 0.13229 0.25772 -0.30470 48 2PX -0.03745 -0.01055 -0.17316 -0.02519 0.19549 49 2PY -0.21392 -0.01933 -0.09008 -0.20151 -0.01478 50 2PZ 0.07096 0.06279 0.02550 0.04570 -0.10651 51 3S -0.62088 1.95425 0.07106 0.25936 0.50079 52 3PX 0.29542 0.36535 0.20491 -0.15229 -0.28506 53 3PY 0.27879 0.45146 0.14471 0.47580 -0.23590 54 3PZ -0.31691 -0.75308 -0.01577 -0.10775 0.16443 55 4XX 0.20275 -0.03969 0.06245 0.14188 0.06338 56 4YY -0.25686 0.02526 -0.15383 -0.30460 -0.02098 57 4ZZ 0.00793 0.01628 0.04345 0.07817 0.01294 58 4XY 0.15337 -0.23347 0.10047 0.09995 0.02240 59 4XZ 0.18722 0.18915 0.13848 -0.06664 -0.14974 60 4YZ 0.10388 0.10118 -0.07748 0.04692 0.04125 61 5 H 1S -0.14386 -0.00006 0.17132 -0.02716 -0.00013 62 2S 0.03970 0.00001 -0.04226 -0.05539 -0.00003 63 3PX -0.03566 -0.00001 0.04312 0.03572 -0.00001 64 3PY 0.00000 -0.02409 0.00001 0.00005 -0.03273 65 3PZ -0.04840 -0.00002 0.04579 0.02548 -0.00001 66 6 H 1S 0.07706 0.00002 -0.09399 -0.19416 -0.00012 67 2S 0.05825 0.00000 -0.03729 -0.07004 -0.00004 68 3PX 0.04151 0.00001 -0.03040 -0.05494 -0.00003 69 3PY 0.00000 0.10251 0.00001 0.00001 -0.04654 70 3PZ 0.09868 0.00001 -0.06639 -0.03658 0.00000 71 7 O 1S 0.01557 0.01520 0.00627 0.02061 0.00847 72 2S -0.14182 0.24786 -0.07690 0.24411 0.16621 73 2PX 0.15884 -0.00259 0.10030 0.06299 -0.07786 74 2PY 0.03642 0.05156 0.06354 0.04021 -0.01005 75 2PZ 0.06196 -0.06263 -0.03275 0.01458 0.00110 76 3S 0.09522 -0.84390 -0.04221 -0.93612 -0.36906 77 3PX -0.09168 0.26543 -0.13700 -0.10392 0.14498 78 3PY -0.05487 -0.06138 -0.06595 0.16119 0.11101 79 3PZ -0.00622 0.32770 0.12225 -0.03555 -0.08006 80 4XX 0.16842 0.01759 -0.03960 -0.01815 0.10456 81 4YY -0.03936 0.23752 -0.01270 0.15234 0.01322 82 4ZZ -0.14052 -0.08449 0.01923 0.01627 -0.02893 83 4XY -0.00452 0.20656 0.13420 0.20377 0.00800 84 4XZ -0.09516 -0.00392 0.12961 0.17466 0.00750 85 4YZ 0.08519 -0.00585 -0.07268 -0.00983 -0.16601 86 8 H 1S 0.02652 -0.39616 -0.07465 -0.06570 0.02513 87 2S -0.08173 -0.52318 0.01380 -0.11434 -0.00177 88 3PX 0.00305 -0.05640 -0.03146 0.06959 0.08869 89 3PY -0.04670 -0.06067 0.00236 -0.06022 -0.08321 90 3PZ -0.02728 0.00742 0.05291 -0.01572 -0.08389 91 9 H 1S 0.02656 0.39619 -0.07433 -0.06568 -0.02526 92 2S -0.08166 0.52311 0.01425 -0.11431 0.00155 93 3PX 0.00304 0.05644 -0.03152 0.06973 -0.08854 94 3PY 0.04668 -0.06067 -0.00254 0.06033 -0.08308 95 3PZ -0.02726 -0.00747 0.05300 -0.01584 0.08383 96 10 C 1S -0.00499 -0.01176 0.00235 -0.00345 0.00108 97 2S -0.26544 0.12119 0.10106 0.04084 0.13627 98 2PX 0.01754 0.01086 -0.03561 0.02298 -0.01325 99 2PY -0.00145 0.09127 0.01071 0.07184 -0.02389 100 2PZ 0.16107 -0.05952 -0.05077 0.00799 -0.08081 101 3S 0.19787 0.88855 -0.08475 -0.14070 -0.38086 102 3PX -0.02477 -0.25909 0.09268 0.01176 -0.04646 103 3PY 0.07089 0.20547 0.01425 -0.08936 -0.23249 104 3PZ -0.42655 -0.54900 0.14210 0.03863 0.35885 105 4XX 0.00772 0.02499 0.03507 -0.07920 0.02608 106 4YY -0.05944 0.08332 -0.00785 -0.09510 -0.02128 107 4ZZ 0.09059 -0.08272 -0.03568 0.16101 -0.02438 108 4XY 0.04291 -0.02989 0.08805 -0.05488 -0.13818 109 4XZ 0.00789 0.13485 0.00955 -0.05250 0.04297 110 4YZ 0.11433 0.05739 -0.11553 0.01392 -0.02103 111 11 C 1S -0.00499 0.01176 0.00236 -0.00346 -0.00109 112 2S -0.26538 -0.12122 0.10103 0.04114 -0.13625 113 2PX 0.01754 -0.01082 -0.03562 0.02295 0.01331 114 2PY 0.00143 0.09126 -0.01070 -0.07188 -0.02395 115 2PZ 0.16106 0.05954 -0.05070 0.00781 0.08084 116 3S 0.19737 -0.88860 -0.08586 -0.14085 0.38055 117 3PX -0.02476 0.25908 0.09295 0.01163 0.04636 118 3PY -0.07059 0.20548 -0.01382 0.08976 -0.23258 119 3PZ -0.42634 0.54901 0.14257 0.03891 -0.35885 120 4XX 0.00773 -0.02502 0.03505 -0.07909 -0.02629 121 4YY -0.05943 -0.08332 -0.00787 -0.09510 0.02123 122 4ZZ 0.09057 0.08275 -0.03565 0.16088 0.02457 123 4XY -0.04293 -0.02977 -0.08819 0.05513 -0.13799 124 4XZ 0.00789 -0.13492 0.00939 -0.05243 -0.04306 125 4YZ -0.11434 0.05732 0.11553 -0.01393 -0.02099 126 12 C 1S -0.01209 -0.00349 -0.00593 0.01531 -0.02158 127 2S -0.22473 0.04075 0.11099 -0.14680 -0.23559 128 2PX 0.04491 -0.02669 0.13581 -0.06687 -0.27948 129 2PY 0.06363 0.03963 -0.07979 0.02896 0.01076 130 2PZ -0.07998 -0.08691 0.03121 -0.07563 -0.04040 131 3S 0.64183 0.21236 -0.00979 -0.10994 0.55132 132 3PX -0.05968 -0.20939 -0.19515 -0.01301 0.17526 133 3PY -0.25874 -0.86255 0.27371 -0.08469 0.02179 134 3PZ -0.30590 0.80533 0.09945 0.44652 -0.16491 135 4XX -0.23553 0.11011 0.14005 0.09246 -0.16602 136 4YY -0.00508 -0.03408 0.00497 0.00451 0.02308 137 4ZZ 0.24201 -0.09569 -0.16166 -0.07186 0.13301 138 4XY -0.02652 -0.01858 -0.02527 0.00050 -0.15704 139 4XZ 0.10166 -0.02798 0.19835 -0.07316 -0.31092 140 4YZ 0.12765 -0.24194 -0.07258 -0.14493 0.04778 141 13 C 1S 0.01272 0.00022 0.01395 -0.02032 0.00271 142 2S 0.17127 0.03751 -0.40556 0.13027 0.43494 143 2PX 0.00530 0.01547 -0.10198 0.02974 0.16233 144 2PY 0.01468 -0.01771 0.20934 -0.13116 0.04851 145 2PZ 0.03869 -0.05012 -0.05676 0.01120 0.07623 146 3S -0.57851 -0.33268 0.12545 0.20337 -0.92782 147 3PX -0.15818 -0.04990 0.33979 0.08554 -0.60540 148 3PY -0.08785 0.35467 -0.42897 0.24247 0.04218 149 3PZ -0.18421 -0.12377 0.06679 -0.14244 -0.07595 150 4XX -0.11865 -0.01096 -0.00816 0.04247 -0.18718 151 4YY 0.09299 0.00407 0.32059 -0.27046 0.00494 152 4ZZ 0.02589 -0.00716 -0.22929 0.14905 0.11154 153 4XY 0.05425 0.10559 0.04975 -0.00355 -0.13920 154 4XZ -0.00081 -0.10888 0.20250 -0.01543 -0.19851 155 4YZ 0.07126 -0.12072 -0.06888 -0.18959 -0.05556 156 14 C 1S 0.01272 -0.00023 0.01395 -0.02031 -0.00276 157 2S 0.17122 -0.03722 -0.40590 0.13108 -0.43427 158 2PX 0.00530 -0.01539 -0.10213 0.03002 -0.16213 159 2PY -0.01468 -0.01754 -0.20931 0.13104 0.04894 160 2PZ 0.03870 0.05014 -0.05677 0.01132 -0.07613 161 3S -0.57819 0.33266 0.12653 0.20143 0.92806 162 3PX -0.15808 0.04966 0.34050 0.08449 0.60516 163 3PY 0.08795 0.35427 0.42940 -0.24239 0.04140 164 3PZ -0.18420 0.12372 0.06682 -0.14266 0.07567 165 4XX -0.11863 0.01099 -0.00797 0.04217 0.18719 166 4YY 0.09300 -0.00434 0.32059 -0.27046 -0.00569 167 4ZZ 0.02587 0.00734 -0.22940 0.14922 -0.11106 168 4XY -0.05423 0.10560 -0.04975 0.00383 -0.13902 169 4XZ -0.00078 0.10870 0.20278 -0.01573 0.19822 170 4YZ -0.07125 -0.12075 0.06879 0.18975 -0.05526 171 15 C 1S -0.01209 0.00351 -0.00591 0.01525 0.02158 172 2S -0.22468 -0.04082 0.11115 -0.14756 0.23538 173 2PX 0.04493 0.02654 0.13612 -0.06733 0.27918 174 2PY -0.06361 0.03956 0.07984 -0.02904 0.01077 175 2PZ -0.08002 0.08691 0.03124 -0.07574 0.04028 176 3S 0.64147 -0.21265 -0.01047 -0.10798 -0.55127 177 3PX -0.05965 0.20933 -0.19518 -0.01279 -0.17498 178 3PY 0.25841 -0.86215 -0.27481 0.08486 0.02176 179 3PZ -0.30580 -0.80522 0.09912 0.44645 0.16565 180 4XX -0.23555 -0.11018 0.14008 0.09214 0.16598 181 4YY -0.00504 0.03410 0.00505 0.00466 -0.02302 182 4ZZ 0.24197 0.09577 -0.16176 -0.07169 -0.13306 183 4XY 0.02650 -0.01859 0.02505 -0.00026 -0.15704 184 4XZ 0.10170 0.02778 0.19866 -0.07368 0.31054 185 4YZ -0.12766 -0.24199 0.07254 0.14500 0.04791 186 16 H 1S -0.02200 0.22074 -0.05854 0.04732 -0.09107 187 2S 0.04630 0.24700 -0.09113 -0.08360 -0.04760 188 3PX 0.02726 -0.05697 0.01100 0.02541 -0.02674 189 3PY -0.00622 0.01498 -0.00693 -0.02157 -0.01317 190 3PZ 0.06447 0.02401 -0.03751 -0.08720 -0.01638 191 17 H 1S 0.09673 -0.10627 -0.06348 -0.05131 0.06157 192 2S 0.16513 -0.13099 -0.03134 -0.01115 0.12362 193 3PX -0.02518 -0.08989 -0.04626 -0.03004 -0.09714 194 3PY -0.04647 -0.01238 0.00470 -0.06887 -0.03441 195 3PZ 0.08645 -0.02669 -0.04135 0.01868 0.04466 196 18 H 1S 0.09675 0.10630 -0.06344 -0.05128 -0.06164 197 2S 0.16521 0.13098 -0.03119 -0.01097 -0.12354 198 3PX -0.02518 0.08992 -0.04611 -0.03022 0.09715 199 3PY 0.04647 -0.01239 -0.00470 0.06898 -0.03432 200 3PZ 0.08646 0.02671 -0.04135 0.01876 -0.04467 201 19 H 1S -0.02206 -0.22062 -0.05880 0.04702 0.09104 202 2S 0.04622 -0.24689 -0.09139 -0.08362 0.04739 203 3PX 0.02727 0.05698 0.01107 0.02534 0.02678 204 3PY 0.00622 0.01497 0.00696 0.02163 -0.01310 205 3PZ 0.06448 -0.02398 -0.03757 -0.08728 0.01625 206 20 H 1S 0.07559 -0.03138 0.23748 -0.00083 0.09936 207 2S 0.08319 0.07260 0.01330 0.00680 -0.03364 208 3PX 0.07261 0.05742 -0.11456 -0.06068 -0.08354 209 3PY -0.08901 -0.12933 -0.06245 0.05526 0.03225 210 3PZ 0.06605 -0.00273 -0.03765 -0.07608 -0.03116 211 21 H 1S 0.04039 0.08780 0.11806 -0.24351 0.02878 212 2S -0.02017 -0.05066 0.00611 0.02265 -0.11168 213 3PX -0.04507 -0.08474 -0.04000 0.06694 -0.02649 214 3PY 0.04819 0.13113 -0.05659 0.06006 0.02801 215 3PZ -0.03297 -0.06174 -0.04244 0.06792 -0.07416 216 22 H 1S 0.07559 0.03119 0.23736 -0.00072 -0.09964 217 2S 0.08319 -0.07265 0.01321 0.00668 0.03364 218 3PX 0.07263 -0.05735 -0.11450 -0.06080 0.08358 219 3PY 0.08901 -0.12938 0.06240 -0.05530 0.03206 220 3PZ 0.06606 0.00275 -0.03757 -0.07610 0.03106 221 23 H 1S 0.04039 -0.08794 0.11797 -0.24347 -0.02933 222 2S -0.02013 0.05066 0.00626 0.02239 0.11173 223 3PX -0.04508 0.08481 -0.03992 0.06689 0.02665 224 3PY -0.04819 0.13109 0.05671 -0.06017 0.02784 225 3PZ -0.03297 0.06179 -0.04233 0.06777 0.07435 141 142 143 144 145 V V V V V Eigenvalues -- 1.92398 1.95557 1.96093 1.96221 1.97192 1 1 C 1S 0.01420 0.01903 0.00294 -0.01216 -0.01425 2 2S -0.01136 0.01615 -0.21873 0.11235 -0.02814 3 2PX 0.06410 0.04702 -0.08966 -0.00338 0.09317 4 2PY 0.03421 -0.04046 -0.01693 0.06365 0.03456 5 2PZ -0.00602 -0.05226 -0.15860 0.06531 0.05247 6 3S -0.38859 -0.60807 0.25981 0.25636 0.52097 7 3PX 0.17230 0.06053 0.06209 -0.43802 -0.09837 8 3PY -0.73122 0.10449 -0.01923 -0.13826 -0.29639 9 3PZ -0.23409 0.01686 0.55842 -0.16681 -0.04305 10 4XX 0.00368 0.08319 0.07057 -0.05428 -0.04611 11 4YY -0.01898 0.12323 -0.03333 0.05649 -0.08714 12 4ZZ 0.04794 -0.14271 0.01177 -0.03082 0.13336 13 4XY 0.09492 0.07778 0.05616 -0.01029 0.16707 14 4XZ 0.04024 -0.07632 0.04505 -0.04063 -0.07917 15 4YZ -0.20158 -0.22946 -0.18481 0.00111 0.02652 16 2 O 1S 0.00378 -0.00200 0.01794 0.00841 -0.01033 17 2S -0.03229 0.02261 -0.10485 -0.22638 0.36958 18 2PX -0.02962 0.06207 -0.06725 -0.04260 -0.04088 19 2PY -0.06357 0.02395 -0.07995 -0.12133 0.11043 20 2PZ -0.03745 -0.00451 0.05008 -0.13072 0.06120 21 3S -0.03574 -0.05677 -0.22384 0.30433 -0.56559 22 3PX 0.13269 -0.22375 0.18489 -0.11393 0.09056 23 3PY 0.16342 -0.10997 -0.02961 0.11346 -0.13429 24 3PZ 0.13153 -0.02380 -0.22454 0.13576 -0.12382 25 4XX 0.11641 -0.08322 0.07886 -0.12064 -0.04125 26 4YY 0.07749 0.01569 0.04144 -0.09256 0.17996 27 4ZZ -0.19849 0.05613 -0.11327 0.14546 -0.04869 28 4XY 0.06794 -0.11060 0.19814 0.02765 0.00003 29 4XZ -0.17537 0.02719 0.27754 0.08531 -0.08200 30 4YZ -0.08928 0.11969 -0.15381 0.29946 -0.14038 31 3 C 1S -0.00001 -0.00940 0.01226 0.00000 -0.01783 32 2S -0.00012 -0.14258 -0.07657 -0.00009 0.00222 33 2PX 0.00000 0.01497 0.08006 0.00004 -0.09886 34 2PY 0.03439 -0.00012 -0.00009 0.21062 0.00002 35 2PZ -0.00001 -0.00970 0.10311 0.00004 -0.07499 36 3S 0.00045 0.53517 -0.05199 0.00021 0.60290 37 3PX -0.00007 0.07860 -0.40744 -0.00009 0.05542 38 3PY 0.06594 0.00022 0.00016 -0.30154 -0.00003 39 3PZ -0.00013 -0.25185 -0.00936 -0.00018 0.35877 40 4XX 0.00005 0.17236 -0.22833 0.00004 -0.11103 41 4YY -0.00001 -0.01094 0.40331 0.00011 -0.23252 42 4ZZ -0.00004 -0.15531 -0.12428 -0.00012 0.28138 43 4XY 0.09717 -0.00019 -0.00015 0.21578 0.00000 44 4XZ 0.00004 -0.04464 0.18786 0.00006 -0.20645 45 4YZ -0.03919 -0.00020 -0.00013 0.36432 0.00002 46 4 C 1S -0.01419 0.01902 0.00293 0.01219 -0.01425 47 2S 0.01165 0.01635 -0.21853 -0.11243 -0.02800 48 2PX -0.06416 0.04706 -0.08966 0.00334 0.09314 49 2PY 0.03409 0.04039 0.01691 0.06369 -0.03455 50 2PZ 0.00606 -0.05218 -0.15853 -0.06546 0.05249 51 3S 0.38826 -0.60797 0.25987 -0.25703 0.52063 52 3PX -0.17226 0.05999 0.06175 0.43818 -0.09836 53 3PY -0.73107 -0.10441 0.01926 -0.13844 0.29650 54 3PZ 0.23390 0.01666 0.55828 0.16712 -0.04309 55 4XX -0.00357 0.08314 0.07050 0.05444 -0.04611 56 4YY 0.01884 0.12327 -0.03329 -0.05641 -0.08713 57 4ZZ -0.04792 -0.14274 0.01176 0.03066 0.13333 58 4XY 0.09500 -0.07775 -0.05615 -0.01035 -0.16707 59 4XZ -0.04023 -0.07643 0.04497 0.04060 -0.07917 60 4YZ -0.20156 0.22951 0.18480 0.00144 -0.02653 61 5 H 1S 0.00001 0.11536 0.04877 0.00012 -0.42696 62 2S -0.00003 -0.02962 0.01972 -0.00001 -0.03358 63 3PX 0.00001 0.05989 -0.13073 0.00001 -0.14496 64 3PY -0.21713 -0.00017 -0.00010 0.43685 0.00010 65 3PZ 0.00000 0.06604 0.06491 0.00009 -0.18145 66 6 H 1S -0.00008 -0.23803 0.33101 -0.00002 -0.06782 67 2S -0.00002 -0.02836 0.01632 0.00000 -0.07449 68 3PX -0.00002 -0.10502 0.19536 0.00001 -0.06405 69 3PY 0.16991 -0.00002 -0.00004 -0.11256 -0.00006 70 3PZ -0.00001 -0.07787 0.18115 0.00002 -0.10173 71 7 O 1S -0.00377 -0.00199 0.01795 -0.00839 -0.01033 72 2S 0.03238 0.02240 -0.10502 0.22627 0.36959 73 2PX 0.02969 0.06195 -0.06735 0.04264 -0.04090 74 2PY -0.06355 -0.02378 0.08009 -0.12129 -0.11044 75 2PZ 0.03746 -0.00463 0.04999 0.13073 0.06124 76 3S 0.03534 -0.05650 -0.22365 -0.30444 -0.56553 77 3PX -0.13286 -0.22379 0.18487 0.11379 0.09057 78 3PY 0.16353 0.10986 0.02950 0.11357 0.13429 79 3PZ -0.13154 -0.02373 -0.22447 -0.13589 -0.12389 80 4XX -0.11644 -0.08329 0.07878 0.12064 -0.04120 81 4YY -0.07742 0.01567 0.04145 0.09251 0.17998 82 4ZZ 0.19850 0.05616 -0.11324 -0.14543 -0.04876 83 4XY 0.06808 0.11048 -0.19825 0.02767 -0.00008 84 4XZ 0.17549 0.02727 0.27755 -0.08510 -0.08202 85 4YZ -0.08934 -0.11995 0.15369 0.29943 0.14055 86 8 H 1S 0.02810 0.24870 0.15517 0.05217 -0.17011 87 2S 0.21560 0.00237 0.19027 0.09333 -0.05884 88 3PX -0.02820 0.00817 -0.11946 0.02925 0.02248 89 3PY 0.07160 0.06350 -0.01702 -0.00396 -0.01457 90 3PZ 0.03683 -0.09966 -0.08110 0.01244 0.05925 91 9 H 1S -0.02810 0.24870 0.15519 -0.05180 -0.17014 92 2S -0.21562 0.00249 0.19032 -0.09321 -0.05883 93 3PX 0.02823 0.00815 -0.11949 -0.02932 0.02248 94 3PY 0.07164 -0.06351 0.01703 -0.00400 0.01456 95 3PZ -0.03683 -0.09962 -0.08109 -0.01260 0.05925 96 10 C 1S -0.01078 0.02127 0.00611 -0.00742 -0.00520 97 2S 0.18127 0.13160 0.04838 -0.01945 -0.12621 98 2PX -0.00742 0.00166 0.03381 0.02656 0.01555 99 2PY 0.12395 0.13084 -0.03237 0.06652 -0.06182 100 2PZ -0.06429 0.01514 -0.03308 0.00696 -0.00316 101 3S 0.06030 -0.11424 -0.15664 0.53413 -0.01958 102 3PX 0.02248 0.03402 -0.07516 -0.00792 0.01390 103 3PY -0.34478 -0.44219 -0.03316 -0.02856 0.03547 104 3PZ -0.06987 0.10614 0.16427 -0.42585 0.04646 105 4XX 0.11736 0.23272 -0.12750 -0.01958 -0.16173 106 4YY 0.07410 -0.17767 0.12575 0.01235 0.14551 107 4ZZ -0.17913 0.09860 -0.01571 -0.00039 -0.01088 108 4XY 0.00310 -0.00448 -0.02106 0.04292 0.00050 109 4XZ -0.05754 -0.05522 0.07091 -0.00133 -0.00222 110 4YZ 0.04324 0.20685 0.11912 0.07448 0.18984 111 11 C 1S 0.01078 0.02126 0.00611 0.00745 -0.00521 112 2S -0.18125 0.13146 0.04831 0.01964 -0.12638 113 2PX 0.00743 0.00168 0.03383 -0.02654 0.01556 114 2PY 0.12390 -0.13091 0.03236 0.06639 0.06182 115 2PZ 0.06430 0.01517 -0.03306 -0.00696 -0.00309 116 3S -0.06036 -0.11285 -0.15607 -0.53435 -0.01887 117 3PX -0.02247 0.03413 -0.07509 0.00790 0.01391 118 3PY -0.34470 0.44177 0.03295 -0.02814 -0.03587 119 3PZ 0.06987 0.10524 0.16389 0.42604 0.04602 120 4XX -0.11736 0.23273 -0.12753 0.01979 -0.16172 121 4YY -0.07417 -0.17763 0.12575 -0.01251 0.14553 122 4ZZ 0.17922 0.09858 -0.01569 0.00049 -0.01089 123 4XY 0.00308 0.00433 0.02103 0.04294 -0.00048 124 4XZ 0.05752 -0.05532 0.07085 0.00131 -0.00227 125 4YZ 0.04319 -0.20691 -0.11913 0.07429 -0.18982 126 12 C 1S -0.02235 0.01562 0.01880 -0.03554 0.03136 127 2S -0.52167 -0.51853 -0.07304 -0.49284 -0.23199 128 2PX -0.01751 -0.00821 -0.01859 -0.02554 0.00724 129 2PY 0.06661 0.21434 0.09622 0.06460 0.17005 130 2PZ -0.09879 0.01943 -0.02109 0.04761 -0.03575 131 3S 1.10570 0.68289 -0.29404 1.47966 -0.24567 132 3PX -0.08868 -0.02037 -0.12736 0.09996 -0.16651 133 3PY 0.32975 -0.69315 -0.20719 -0.29214 -0.38619 134 3PZ 0.35173 -0.28037 0.17479 -0.09219 0.26976 135 4XX -0.07911 0.17018 0.10186 -0.10092 0.12797 136 4YY 0.21063 -0.07288 -0.04050 0.19598 -0.04725 137 4ZZ -0.10942 0.03710 -0.01345 -0.10042 0.02030 138 4XY 0.05561 0.02739 0.04514 -0.08357 0.01076 139 4XZ 0.01065 -0.03567 -0.03959 -0.00975 0.04341 140 4YZ -0.24190 -0.01148 -0.05452 0.02560 -0.04683 141 13 C 1S 0.00766 0.01459 -0.00153 -0.00966 0.01220 142 2S 0.19578 -0.04958 -0.11005 -0.05160 -0.11210 143 2PX 0.02518 -0.08492 -0.03260 -0.02570 -0.06286 144 2PY 0.03828 0.02543 0.01335 0.03951 0.02095 145 2PZ 0.01182 -0.05952 -0.00650 -0.00677 -0.02350 146 3S -0.44007 -0.39323 0.15719 0.03019 0.01403 147 3PX 0.11054 -0.10924 0.10615 0.00533 0.10822 148 3PY -0.34759 -0.02662 0.04492 -0.40540 0.04494 149 3PZ -0.14512 0.07133 -0.07171 0.01107 -0.06771 150 4XX 0.03713 0.07364 0.03811 0.00447 0.02374 151 4YY 0.01371 0.09153 0.01712 0.00571 0.07816 152 4ZZ -0.06300 -0.10243 -0.03195 -0.03051 -0.01119 153 4XY -0.13733 0.10360 0.08476 -0.15551 0.19681 154 4XZ 0.06397 0.00692 0.00156 -0.00223 0.13713 155 4YZ -0.12703 0.16830 -0.02681 -0.05574 -0.03512 156 14 C 1S -0.00766 0.01459 -0.00153 0.00967 0.01220 157 2S -0.19588 -0.04967 -0.11002 0.05155 -0.11215 158 2PX -0.02523 -0.08501 -0.03263 0.02563 -0.06289 159 2PY 0.03827 -0.02543 -0.01336 0.03950 -0.02093 160 2PZ -0.01184 -0.05957 -0.00652 0.00672 -0.02353 161 3S 0.44010 -0.39340 0.15688 -0.03049 0.01401 162 3PX -0.11041 -0.10906 0.10613 -0.00545 0.10824 163 3PY -0.34753 0.02688 -0.04486 -0.40540 -0.04502 164 3PZ 0.14506 0.07143 -0.07165 -0.01106 -0.06762 165 4XX -0.03713 0.07371 0.03811 -0.00442 0.02374 166 4YY -0.01367 0.09156 0.01714 -0.00564 0.07818 167 4ZZ 0.06298 -0.10254 -0.03198 0.03042 -0.01120 168 4XY -0.13739 -0.10351 -0.08472 -0.15558 -0.19687 169 4XZ -0.06388 0.00699 0.00158 0.00216 0.13717 170 4YZ -0.12695 -0.16826 0.02681 -0.05587 0.03510 171 15 C 1S 0.02236 0.01559 0.01879 0.03555 0.03137 172 2S 0.52145 -0.51907 -0.07329 0.49236 -0.23198 173 2PX 0.01755 -0.00815 -0.01859 0.02550 0.00726 174 2PY 0.06656 -0.21445 -0.09626 0.06440 -0.17006 175 2PZ 0.09876 0.01950 -0.02104 -0.04760 -0.03571 176 3S -1.10541 0.68450 -0.29317 -1.47892 -0.24559 177 3PX 0.08870 -0.02032 -0.12727 -0.09997 -0.16651 178 3PY 0.32982 0.69382 0.20755 -0.29149 0.38634 179 3PZ -0.35161 -0.28030 0.17467 0.09192 0.26976 180 4XX 0.07924 0.17017 0.10185 0.10110 0.12805 181 4YY -0.21063 -0.07272 -0.04046 -0.19605 -0.04729 182 4ZZ 0.10935 0.03699 -0.01347 0.10043 0.02029 183 4XY 0.05558 -0.02735 -0.04508 -0.08364 -0.01081 184 4XZ -0.01062 -0.03554 -0.03955 0.00964 0.04344 185 4YZ -0.24184 0.01150 0.05449 0.02561 0.04683 186 16 H 1S -0.35502 0.14342 0.11288 -0.24115 0.16525 187 2S -0.11665 0.15913 0.08098 0.07078 0.11165 188 3PX 0.01308 0.01065 0.01805 -0.08118 0.04735 189 3PY -0.06716 0.08218 0.04729 -0.07374 0.06990 190 3PZ -0.12702 0.00844 -0.05894 -0.02130 -0.02289 191 17 H 1S -0.06409 0.07846 0.03391 -0.05311 0.09135 192 2S 0.09325 -0.14201 -0.08046 -0.04163 -0.08615 193 3PX 0.01758 -0.00756 0.03570 0.03910 -0.01373 194 3PY -0.13189 -0.06787 0.07201 -0.00917 0.08670 195 3PZ 0.02639 0.15278 -0.02604 -0.01521 -0.00089 196 18 H 1S 0.06408 0.07835 0.03388 0.05317 0.09130 197 2S -0.09327 -0.14223 -0.08056 0.04148 -0.08631 198 3PX -0.01763 -0.00741 0.03577 -0.03909 -0.01371 199 3PY -0.13184 0.06788 -0.07202 -0.00911 -0.08670 200 3PZ -0.02636 0.15275 -0.02605 0.01534 -0.00091 201 19 H 1S 0.35503 0.14327 0.11284 0.24128 0.16532 202 2S 0.11660 0.15928 0.08106 -0.07064 0.11169 203 3PX -0.01305 0.01056 0.01800 0.08118 0.04737 204 3PY -0.06718 -0.08213 -0.04727 -0.07383 -0.06992 205 3PZ 0.12698 0.00839 -0.05897 0.02127 -0.02289 206 20 H 1S -0.12217 -0.00652 0.03876 0.02841 0.15773 207 2S -0.14000 0.01593 -0.00164 -0.11053 -0.03342 208 3PX 0.05177 -0.01621 -0.04625 -0.01507 -0.08283 209 3PY 0.01372 0.02026 0.00240 0.03264 -0.07238 210 3PZ 0.09091 0.01190 -0.03306 0.03208 -0.00191 211 21 H 1S -0.03193 0.15629 -0.02528 -0.00197 -0.01704 212 2S -0.08985 0.03554 -0.03785 -0.09610 -0.02313 213 3PX 0.00898 0.01471 0.05525 0.02196 0.02482 214 3PY 0.06597 -0.08364 -0.02187 0.01614 -0.00987 215 3PZ -0.02188 -0.06015 -0.00743 -0.00661 -0.01096 216 22 H 1S 0.12229 -0.00656 0.03875 -0.02845 0.15772 217 2S 0.14002 0.01584 -0.00168 0.11056 -0.03337 218 3PX -0.05184 -0.01619 -0.04625 0.01506 -0.08280 219 3PY 0.01375 -0.02029 -0.00242 0.03259 0.07240 220 3PZ -0.09095 0.01194 -0.03305 -0.03209 -0.00193 221 23 H 1S 0.03188 0.15621 -0.02533 0.00208 -0.01707 222 2S 0.08986 0.03544 -0.03792 0.09613 -0.02314 223 3PX -0.00895 0.01478 0.05529 -0.02191 0.02484 224 3PY 0.06596 0.08362 0.02187 0.01622 0.00986 225 3PZ 0.02188 -0.06012 -0.00742 0.00656 -0.01095 146 147 148 149 150 V V V V V Eigenvalues -- 1.97356 2.00421 2.01754 2.04342 2.04706 1 1 C 1S 0.02237 0.02127 -0.00469 -0.00135 0.00946 2 2S -0.06211 0.06954 -0.29415 -0.23027 0.40531 3 2PX -0.02229 0.06710 0.10791 0.10627 0.11752 4 2PY 0.00585 -0.00421 -0.05191 -0.06221 0.11085 5 2PZ -0.07310 0.01391 -0.05352 0.04686 0.13520 6 3S -0.55220 -0.35182 0.44911 0.18527 -0.28261 7 3PX -0.11090 0.03020 0.14335 -0.10463 -0.22300 8 3PY -0.20315 -0.00856 0.27378 -0.11985 -0.32667 9 3PZ 0.00335 -0.20073 0.25087 -0.76771 -0.44169 10 4XX 0.04659 0.00026 0.00422 -0.06201 -0.11100 11 4YY -0.10415 0.10896 -0.04515 -0.05560 -0.03689 12 4ZZ 0.06943 -0.03571 0.09546 0.17158 0.12301 13 4XY 0.01695 -0.01974 -0.01089 0.03228 0.03592 14 4XZ 0.04689 -0.02314 -0.09040 -0.05209 -0.12434 15 4YZ -0.03191 -0.06116 0.00839 0.01197 -0.04373 16 2 O 1S -0.02567 0.00261 0.00020 0.00725 0.01194 17 2S 0.05677 -0.16997 0.04709 0.03821 0.11710 18 2PX 0.17250 0.00813 0.01573 -0.09350 -0.11595 19 2PY 0.22835 -0.02686 -0.01463 -0.10782 -0.04957 20 2PZ 0.06781 -0.07806 -0.07223 -0.10048 -0.09278 21 3S 0.37207 0.33217 -0.17914 -0.11029 -0.43137 22 3PX -0.22407 -0.07355 0.04177 0.09414 0.05567 23 3PY -0.13287 0.05493 0.00007 0.14786 -0.08192 24 3PZ -0.03138 0.19072 0.13726 0.19048 0.11561 25 4XX 0.02543 -0.04847 -0.08597 -0.05350 -0.08911 26 4YY -0.26922 -0.11907 0.03411 0.16354 -0.01309 27 4ZZ 0.19535 0.13639 0.06646 -0.06590 0.20338 28 4XY -0.16483 -0.04661 -0.16281 -0.06768 -0.06791 29 4XZ 0.02651 -0.07915 -0.10927 -0.06315 -0.00983 30 4YZ 0.11132 0.15525 0.13879 0.04977 0.10533 31 3 C 1S 0.00000 0.00300 0.00000 0.00000 -0.02887 32 2S 0.00004 0.04098 -0.00004 -0.00003 -0.28312 33 2PX -0.00001 0.02024 0.00001 0.00000 0.03297 34 2PY -0.13205 0.00000 -0.02580 0.08595 -0.00001 35 2PZ -0.00002 0.00775 0.00001 0.00000 -0.00742 36 3S -0.00010 -0.29205 0.00008 0.00009 0.86025 37 3PX 0.00008 0.01774 -0.00011 -0.00005 -0.58196 38 3PY 0.40540 0.00001 0.05390 -0.15779 0.00005 39 3PZ 0.00004 -0.27920 -0.00007 -0.00006 -0.47140 40 4XX 0.00002 0.08624 -0.00001 0.00001 0.04913 41 4YY -0.00003 0.02047 0.00002 0.00000 0.02923 42 4ZZ 0.00000 -0.10018 0.00000 0.00000 -0.06123 43 4XY -0.47517 0.00000 -0.03527 0.16863 -0.00004 44 4XZ -0.00004 0.14632 0.00007 0.00004 0.38740 45 4YZ -0.29002 0.00002 0.03676 0.11925 -0.00003 46 4 C 1S -0.02237 0.02128 0.00469 0.00135 0.00946 47 2S 0.06226 0.06967 0.29430 0.23041 0.40520 48 2PX 0.02226 0.06707 -0.10793 -0.10628 0.11756 49 2PY 0.00581 0.00418 -0.05195 -0.06224 -0.11082 50 2PZ 0.07317 0.01391 0.05356 -0.04683 0.13520 51 3S 0.55207 -0.35218 -0.44910 -0.18541 -0.28255 52 3PX 0.11095 0.03018 -0.14342 0.10465 -0.22293 53 3PY -0.20319 0.00863 0.27388 -0.11992 0.32660 54 3PZ -0.00358 -0.20076 -0.25093 0.76762 -0.44200 55 4XX -0.04659 0.00027 -0.00426 0.06197 -0.11099 56 4YY 0.10411 0.10896 0.04511 0.05556 -0.03694 57 4ZZ -0.06942 -0.03575 -0.09542 -0.17154 0.12306 58 4XY 0.01705 0.01975 -0.01084 0.03231 -0.03589 59 4XZ -0.04684 -0.02311 0.09041 0.05209 -0.12434 60 4YZ -0.03203 0.06118 0.00835 0.01194 0.04369 61 5 H 1S 0.00000 0.23649 0.00002 0.00002 0.12056 62 2S 0.00000 0.02274 0.00000 -0.00001 -0.06677 63 3PX 0.00002 0.24325 0.00002 -0.00001 0.23661 64 3PY 0.08300 0.00003 0.16417 0.07233 -0.00002 65 3PZ -0.00001 0.09683 0.00002 0.00001 0.09321 66 6 H 1S -0.00003 0.00231 0.00004 0.00000 0.06714 67 2S 0.00000 0.01985 0.00001 0.00000 0.02816 68 3PX -0.00002 -0.00467 0.00003 0.00001 0.04994 69 3PY -0.31314 -0.00004 -0.24071 -0.02553 0.00001 70 3PZ -0.00003 -0.04498 0.00002 0.00003 0.01559 71 7 O 1S 0.02567 0.00261 -0.00020 -0.00725 0.01194 72 2S -0.05680 -0.17000 -0.04710 -0.03818 0.11708 73 2PX -0.17246 0.00814 -0.01576 0.09348 -0.11595 74 2PY 0.22836 0.02684 -0.01460 -0.10782 0.04962 75 2PZ -0.06781 -0.07801 0.07221 0.10046 -0.09281 76 3S -0.37188 0.33229 0.17906 0.11021 -0.43139 77 3PX 0.22401 -0.07361 -0.04174 -0.09415 0.05566 78 3PY -0.13293 -0.05491 0.00009 0.14791 0.08186 79 3PZ 0.03146 0.19064 -0.13723 -0.19046 0.11571 80 4XX -0.02542 -0.04842 0.08598 0.05350 -0.08911 81 4YY 0.26916 -0.11910 -0.03414 -0.16355 -0.01301 82 4ZZ -0.19531 0.13635 -0.06642 0.06592 0.20331 83 4XY -0.16476 0.04655 -0.16284 -0.06769 0.06796 84 4XZ -0.02661 -0.07911 0.10929 0.06316 -0.00990 85 4YZ 0.11133 -0.15523 0.13879 0.04975 -0.10538 86 8 H 1S -0.02594 0.08515 0.03374 0.30776 -0.12287 87 2S -0.01335 -0.11834 -0.08585 0.23181 -0.14807 88 3PX 0.06603 -0.01078 -0.06316 0.00191 0.00342 89 3PY 0.03673 0.00816 0.04241 0.06446 -0.00090 90 3PZ 0.02032 -0.03598 -0.01197 -0.04447 0.03337 91 9 H 1S 0.02586 0.08509 -0.03380 -0.30780 -0.12277 92 2S 0.01330 -0.11834 0.08585 -0.23180 -0.14798 93 3PX -0.06599 -0.01076 0.06319 -0.00190 0.00341 94 3PY 0.03675 -0.00815 0.04243 0.06447 0.00087 95 3PZ -0.02026 -0.03596 0.01199 0.04451 0.03335 96 10 C 1S -0.00672 -0.00683 0.00948 -0.00522 -0.02690 97 2S -0.07526 -0.25991 0.74180 -0.06327 -0.37626 98 2PX 0.00760 0.01461 -0.01682 -0.02616 -0.03124 99 2PY 0.08047 -0.12164 -0.05539 0.00466 -0.11873 100 2PZ 0.04391 0.03440 -0.33867 0.02090 0.08766 101 3S 0.40329 -0.01495 -2.14222 0.22237 0.48836 102 3PX -0.19560 0.04642 0.20276 -0.56705 -0.03273 103 3PY -0.03991 0.28820 -0.73548 0.11449 0.18022 104 3PZ -0.28332 -0.00150 1.87188 -0.12249 -0.39762 105 4XX 0.05061 -0.02146 0.02553 -0.01235 -0.36120 106 4YY 0.03700 0.18387 0.01944 -0.00120 0.15607 107 4ZZ -0.07014 -0.16966 -0.12944 0.00263 0.12514 108 4XY -0.01263 -0.04980 0.02584 -0.21781 0.08587 109 4XZ 0.10400 -0.09679 -0.04059 0.20988 0.10154 110 4YZ 0.07080 0.08326 -0.14629 0.02228 0.02679 111 11 C 1S 0.00672 -0.00684 -0.00949 0.00521 -0.02690 112 2S 0.07522 -0.26017 -0.74178 0.06324 -0.37612 113 2PX -0.00760 0.01463 0.01680 0.02614 -0.03123 114 2PY 0.08048 0.12161 -0.05546 0.00465 0.11875 115 2PZ -0.04389 0.03452 0.33867 -0.02090 0.08758 116 3S -0.40321 -0.01408 2.14246 -0.22222 0.48823 117 3PX 0.19562 0.04637 -0.20282 0.56703 -0.03279 118 3PY -0.04008 -0.28851 -0.73526 0.11445 -0.18036 119 3PZ 0.28322 -0.00221 -1.87203 0.12241 -0.39727 120 4XX -0.05059 -0.02145 -0.02559 0.01227 -0.36118 121 4YY -0.03703 0.18387 -0.01951 0.00122 0.15610 122 4ZZ 0.07012 -0.16965 0.12955 -0.00259 0.12508 123 4XY -0.01263 0.04980 0.02581 -0.21786 -0.08581 124 4XZ -0.10402 -0.09679 0.04063 -0.20981 0.10155 125 4YZ 0.07093 -0.08328 -0.14622 0.02234 -0.02672 126 12 C 1S -0.00214 -0.01880 0.01106 -0.00611 0.02997 127 2S -0.20959 -0.13550 0.21605 0.03427 -0.08126 128 2PX 0.04445 0.00010 -0.02028 0.10890 -0.01656 129 2PY 0.04314 0.03007 0.03395 -0.01904 0.09490 130 2PZ 0.02695 -0.00756 -0.28680 0.02158 -0.03459 131 3S 0.32144 0.71929 -1.36212 0.10517 -0.54584 132 3PX -0.13464 -0.15650 0.03057 -0.77713 0.32975 133 3PY 0.12247 -0.25855 0.16135 0.02084 0.01059 134 3PZ 0.18945 -0.03956 0.20052 -0.06357 -0.07259 135 4XX -0.02497 -0.03844 -0.05217 -0.00138 -0.02389 136 4YY 0.15721 -0.01562 -0.21664 -0.02366 -0.04569 137 4ZZ -0.11303 0.06897 0.24733 0.00711 0.13526 138 4XY 0.10143 0.06595 -0.01920 0.32417 -0.14762 139 4XZ 0.00563 -0.07713 0.06413 -0.16033 0.12174 140 4YZ -0.05463 0.05523 -0.21790 -0.01063 0.07388 141 13 C 1S -0.01193 0.01642 0.01111 0.00414 -0.00145 142 2S -0.27335 0.10045 0.34888 -0.23958 -0.00221 143 2PX -0.05238 -0.04683 0.07610 -0.06546 0.01993 144 2PY 0.02363 0.00777 -0.02625 0.04813 -0.02661 145 2PZ -0.03707 0.04576 0.05581 -0.03055 -0.00018 146 3S 0.73590 -0.51153 -0.61791 0.02535 0.29018 147 3PX 0.21391 -0.10209 0.11252 -0.08785 0.07062 148 3PY -0.39416 -0.06348 0.38833 -0.16460 0.14825 149 3PZ 0.08118 -0.31168 -0.39300 -0.26720 0.14419 150 4XX 0.06997 -0.26543 -0.03427 0.01488 0.15035 151 4YY -0.00976 0.08103 0.01590 -0.07857 -0.04584 152 4ZZ -0.02888 0.21034 -0.02561 0.10502 -0.07302 153 4XY -0.06210 0.16206 0.01533 0.05781 -0.00745 154 4XZ 0.07399 0.08969 -0.07497 -0.02532 0.02875 155 4YZ -0.06596 -0.23164 0.00535 -0.01973 0.18048 156 14 C 1S 0.01193 0.01641 -0.01112 -0.00414 -0.00145 157 2S 0.27339 0.10029 -0.34895 0.23956 -0.00226 158 2PX 0.05241 -0.04686 -0.07607 0.06547 0.01991 159 2PY 0.02362 -0.00777 -0.02624 0.04814 0.02662 160 2PZ 0.03710 0.04574 -0.05582 0.03057 -0.00019 161 3S -0.73587 -0.51110 0.61826 -0.02515 0.29022 162 3PX -0.21393 -0.10203 -0.11238 0.08792 0.07071 163 3PY -0.39409 0.06365 0.38828 -0.16466 -0.14835 164 3PZ -0.08121 -0.31150 0.39318 0.26724 0.14410 165 4XX -0.07004 -0.26542 0.03440 -0.01484 0.15039 166 4YY 0.00974 0.08106 -0.01595 0.07852 -0.04585 167 4ZZ 0.02893 0.21034 0.02551 -0.10503 -0.07305 168 4XY -0.06203 -0.16203 0.01539 0.05783 0.00740 169 4XZ -0.07399 0.08976 0.07498 0.02534 0.02873 170 4YZ -0.06589 0.23164 0.00522 -0.01974 -0.18049 171 15 C 1S 0.00212 -0.01880 -0.01104 0.00612 0.02999 172 2S 0.20976 -0.13557 -0.21589 -0.03421 -0.08119 173 2PX -0.04442 0.00011 0.02032 -0.10888 -0.01653 174 2PY 0.04326 -0.03007 0.03396 -0.01901 -0.09494 175 2PZ -0.02694 -0.00747 0.28681 -0.02158 -0.03464 176 3S -0.32135 0.71957 1.36149 -0.10539 -0.54651 177 3PX 0.13471 -0.15646 -0.03046 0.77727 0.32952 178 3PY 0.12213 0.25863 0.16115 0.02064 -0.01053 179 3PZ -0.18948 -0.03949 -0.20054 0.06351 -0.07256 180 4XX 0.02488 -0.03841 0.05215 0.00138 -0.02386 181 4YY -0.15717 -0.01553 0.21667 0.02366 -0.04579 182 4ZZ 0.11302 0.06888 -0.24734 -0.00712 0.13536 183 4XY 0.10143 -0.06593 -0.01914 0.32422 0.14754 184 4XZ -0.00560 -0.07713 -0.06406 0.16043 0.12177 185 4YZ -0.05467 -0.05527 -0.21786 -0.01064 -0.07382 186 16 H 1S -0.18155 -0.01844 0.24178 -0.00276 0.10276 187 2S 0.01008 0.08976 -0.02921 -0.00494 -0.02520 188 3PX 0.03080 0.00056 -0.02788 0.12345 -0.05005 189 3PY -0.04978 0.03087 0.09200 -0.00145 0.04909 190 3PZ 0.00218 0.02106 -0.10159 -0.02872 0.04738 191 17 H 1S -0.06098 0.12795 0.20687 -0.00759 -0.05755 192 2S -0.01300 -0.02125 0.50139 -0.05516 0.17102 193 3PX -0.09822 -0.03743 0.05283 -0.32504 -0.00183 194 3PY -0.03150 0.12380 -0.08297 0.02771 0.01607 195 3PZ -0.01118 -0.01653 0.09772 0.01352 -0.05026 196 18 H 1S 0.06094 0.12787 -0.20698 0.00755 -0.05751 197 2S 0.01309 -0.02144 -0.50134 0.05521 0.17107 198 3PX 0.09820 -0.03743 -0.05284 0.32505 -0.00185 199 3PY -0.03149 -0.12382 -0.08289 0.02771 -0.01604 200 3PZ 0.01115 -0.01658 -0.09773 -0.01354 -0.05023 201 19 H 1S 0.18143 -0.01850 -0.24176 0.00274 0.10291 202 2S -0.01018 0.08977 0.02915 0.00489 -0.02516 203 3PX -0.03081 0.00057 0.02786 -0.12349 -0.05003 204 3PY -0.04973 -0.03085 0.09201 -0.00143 -0.04914 205 3PZ -0.00217 0.02110 0.10162 0.02872 0.04733 206 20 H 1S 0.01502 0.27200 -0.09138 0.00381 -0.11462 207 2S -0.01382 -0.00015 -0.10417 -0.00734 0.02544 208 3PX 0.03299 -0.05001 -0.01416 0.02969 0.02816 209 3PY -0.01599 -0.13576 0.07260 -0.09303 -0.02069 210 3PZ 0.02530 0.09051 0.09338 -0.01742 -0.06986 211 21 H 1S 0.04721 -0.23348 0.01011 0.13149 0.14552 212 2S -0.03932 0.05880 0.10819 0.02586 -0.10024 213 3PX -0.01456 0.06484 -0.03711 -0.11491 -0.05369 214 3PY 0.03424 0.08706 -0.00914 -0.02000 0.01736 215 3PZ -0.00957 0.10251 0.03442 -0.01735 -0.10254 216 22 H 1S -0.01501 0.27202 0.09126 -0.00383 -0.11463 217 2S 0.01382 -0.00010 0.10417 0.00734 0.02543 218 3PX -0.03298 -0.04999 0.01419 -0.02969 0.02816 219 3PY -0.01597 0.13579 0.07256 -0.09302 0.02068 220 3PZ -0.02529 0.09049 -0.09342 0.01742 -0.06984 221 23 H 1S -0.04726 -0.23349 -0.00999 -0.13147 0.14553 222 2S 0.03934 0.05877 -0.10824 -0.02589 -0.10018 223 3PX 0.01454 0.06486 0.03705 0.11485 -0.05370 224 3PY 0.03419 -0.08709 -0.00912 -0.02004 -0.01735 225 3PZ 0.00960 0.10250 -0.03448 0.01734 -0.10252 151 152 153 154 155 V V V V V Eigenvalues -- 2.06653 2.09435 2.11715 2.12004 2.17460 1 1 C 1S -0.01745 0.00314 -0.01042 0.00461 0.04191 2 2S -0.13190 0.34766 -0.20929 0.20504 0.92267 3 2PX -0.06517 0.17412 0.16365 -0.02703 0.02362 4 2PY -0.05405 0.12973 0.04104 0.06703 -0.00581 5 2PZ -0.00580 0.10615 -0.08109 0.05103 0.31780 6 3S 0.64240 -0.35304 0.45468 -0.38180 -2.25387 7 3PX -0.05655 -0.03824 -0.43198 0.07096 -0.50906 8 3PY -0.02024 -0.31333 -0.32007 -0.15189 -0.64242 9 3PZ 0.41751 -0.37793 0.68858 -0.43123 -1.71455 10 4XX 0.04799 -0.19878 -0.03801 -0.04377 -0.33062 11 4YY -0.03924 -0.12637 -0.00801 0.01378 0.03133 12 4ZZ -0.00711 0.23016 0.08830 -0.03740 0.17017 13 4XY -0.05401 0.05376 0.01790 -0.06352 0.00932 14 4XZ 0.03328 -0.00188 -0.25372 0.17857 -0.08684 15 4YZ -0.10974 0.13630 -0.05422 0.02366 0.02618 16 2 O 1S 0.00457 0.01669 -0.01276 -0.00345 -0.03899 17 2S -0.08705 0.17021 0.20056 -0.06149 -0.03227 18 2PX 0.01406 -0.11284 -0.08921 0.06960 -0.09792 19 2PY -0.00658 -0.04232 0.07900 -0.00273 0.11446 20 2PZ 0.04404 -0.09210 -0.01226 0.01737 -0.08546 21 3S 0.09409 -0.72277 -0.19843 0.25644 1.13310 22 3PX 0.17465 0.01237 0.24260 -0.12693 -0.26309 23 3PY 0.05246 -0.21771 -0.06280 0.10962 0.03201 24 3PZ -0.08986 0.06074 -0.02525 0.03568 0.20932 25 4XX -0.05707 0.00981 -0.04159 -0.08910 -0.04767 26 4YY -0.02138 0.02392 0.00700 -0.01209 -0.12796 27 4ZZ 0.07168 0.08899 0.03771 0.07281 0.01752 28 4XY -0.03092 0.08394 -0.00468 -0.13834 0.06386 29 4XZ 0.03990 -0.08945 -0.06966 0.07078 -0.25725 30 4YZ 0.01480 0.02269 0.00041 -0.02674 0.04113 31 3 C 1S 0.01563 -0.03524 0.00003 -0.00687 0.00001 32 2S 0.14041 -0.39978 -0.00013 0.04673 0.00007 33 2PX 0.08465 0.06480 0.00014 -0.03451 -0.00005 34 2PY 0.00001 0.00000 -0.04673 -0.00018 0.00509 35 2PZ -0.07610 -0.00964 0.00014 -0.03672 0.00004 36 3S -0.52029 1.29201 0.00009 -0.07456 -0.00016 37 3PX -0.17248 -0.78352 -0.00038 0.11327 0.00025 38 3PY -0.00002 0.00003 0.17519 0.00069 0.24047 39 3PZ 0.46106 -0.38967 -0.00009 0.04130 -0.00009 40 4XX -0.31499 -0.10767 -0.00038 0.09427 0.00006 41 4YY -0.01072 0.16127 0.00050 -0.13060 0.00001 42 4ZZ 0.33883 -0.00560 0.00001 0.00197 -0.00008 43 4XY 0.00001 -0.00002 -0.05476 -0.00021 -0.12779 44 4XZ 0.02956 0.34345 0.00019 -0.05667 -0.00006 45 4YZ -0.00001 0.00000 -0.09795 -0.00038 -0.03913 46 4 C 1S -0.01746 0.00314 0.01039 0.00468 -0.04194 47 2S -0.13193 0.34761 0.20762 0.20658 -0.92283 48 2PX -0.06518 0.17412 -0.16350 -0.02832 -0.02364 49 2PY 0.05405 -0.12975 0.04157 -0.06673 -0.00573 50 2PZ -0.00582 0.10612 0.08069 0.05161 -0.31781 51 3S 0.64282 -0.35296 -0.45169 -0.38516 2.25459 52 3PX -0.05659 -0.03818 0.43146 0.07439 0.50889 53 3PY 0.02005 0.31330 -0.32130 0.14934 -0.64251 54 3PZ 0.41800 -0.37781 -0.68522 -0.43638 1.71497 55 4XX 0.04802 -0.19875 0.03837 -0.04345 0.33061 56 4YY -0.03924 -0.12634 0.00793 0.01386 -0.03140 57 4ZZ -0.00713 0.23011 -0.08804 -0.03812 -0.17010 58 4XY 0.05402 -0.05376 0.01746 0.06364 0.00923 59 4XZ 0.03325 -0.00188 0.25240 0.18057 0.08672 60 4YZ 0.10974 -0.13633 -0.05408 -0.02410 0.02630 61 5 H 1S -0.25499 -0.04966 -0.00004 0.00924 0.00010 62 2S -0.01084 -0.04328 0.00010 -0.02213 0.00002 63 3PX 0.35805 -0.01224 0.00004 -0.00993 -0.00007 64 3PY 0.00000 -0.00001 -0.06576 -0.00025 -0.05460 65 3PZ -0.13657 0.04943 0.00001 -0.00751 0.00004 66 6 H 1S 0.30561 0.15268 0.00045 -0.11307 -0.00008 67 2S 0.06773 -0.00617 -0.00022 0.06063 -0.00005 68 3PX 0.07629 0.15798 0.00036 -0.09224 -0.00005 69 3PY 0.00002 -0.00001 -0.05667 -0.00024 -0.08998 70 3PZ -0.39361 0.18745 0.00010 -0.03083 0.00006 71 7 O 1S 0.00457 0.01670 0.01279 -0.00335 0.03899 72 2S -0.08703 0.17020 -0.20017 -0.06304 0.03228 73 2PX 0.01408 -0.11283 0.08870 0.07030 0.09792 74 2PY 0.00655 0.04235 0.07898 0.00334 0.11443 75 2PZ 0.04406 -0.09209 0.01214 0.01749 0.08546 76 3S 0.09399 -0.72281 0.19670 0.25787 -1.13309 77 3PX 0.17468 0.01238 -0.24162 -0.12881 0.26313 78 3PY -0.05240 0.21770 -0.06202 -0.11008 0.03200 79 3PZ -0.08993 0.06075 0.02498 0.03583 -0.20928 80 4XX -0.05708 0.00980 0.04232 -0.08874 0.04756 81 4YY -0.02139 0.02393 -0.00694 -0.01215 0.12797 82 4ZZ 0.07171 0.08899 -0.03831 0.07251 -0.01743 83 4XY 0.03090 -0.08392 -0.00576 0.13827 0.06379 84 4XZ 0.03991 -0.08945 0.06913 0.07138 0.25729 85 4YZ -0.01480 -0.02270 0.00021 0.02675 0.04123 86 8 H 1S 0.07779 -0.23853 -0.03469 -0.05566 0.23391 87 2S 0.06056 -0.01049 -0.12193 -0.10327 0.38130 88 3PX 0.10474 -0.00231 -0.19231 -0.16170 -0.06684 89 3PY -0.05652 -0.12557 -0.04680 -0.02268 0.06782 90 3PZ -0.08712 0.11790 0.00453 0.02898 -0.12756 91 9 H 1S 0.07769 -0.23855 0.03513 -0.05543 -0.23388 92 2S 0.06042 -0.01051 0.12274 -0.10238 -0.38120 93 3PX 0.10471 -0.00230 0.19356 -0.16019 0.06685 94 3PY 0.05653 0.12556 -0.04697 0.02235 0.06784 95 3PZ -0.08709 0.11792 -0.00475 0.02895 0.12752 96 10 C 1S 0.00180 0.01304 0.02185 0.00853 -0.03965 97 2S 0.01695 0.35424 0.34522 -0.17188 -0.49489 98 2PX 0.04873 0.06133 -0.01924 -0.01208 0.00136 99 2PY -0.00780 0.09662 0.03509 -0.15546 0.01821 100 2PZ -0.00209 -0.06166 -0.05158 0.07473 0.08139 101 3S 0.05977 -0.49955 -2.50712 -0.71655 2.93367 102 3PX 0.09173 0.08532 0.27060 0.06769 0.04520 103 3PY 0.04127 -0.26869 -1.57827 0.53198 1.18432 104 3PZ -0.05983 0.34310 0.96246 0.16132 -1.60359 105 4XX -0.10841 0.24240 -0.17110 0.07584 -0.02496 106 4YY 0.02754 -0.14508 -0.02632 0.21102 0.01680 107 4ZZ 0.05461 -0.06401 0.12211 -0.21889 0.04084 108 4XY -0.15761 -0.09154 0.04328 0.02565 -0.05783 109 4XZ -0.16246 -0.14464 -0.06162 -0.05534 -0.12470 110 4YZ -0.07856 0.09260 0.14012 0.16734 0.03370 111 11 C 1S 0.00181 0.01305 -0.02191 0.00836 0.03965 112 2S 0.01706 0.35434 -0.34383 -0.17458 0.49476 113 2PX 0.04873 0.06133 0.01934 -0.01192 -0.00138 114 2PY 0.00780 -0.09662 0.03385 0.15573 0.01823 115 2PZ -0.00212 -0.06170 0.05099 0.07517 -0.08140 116 3S 0.05929 -0.49978 2.51260 -0.69740 -2.93331 117 3PX 0.09180 0.08533 -0.27121 0.06556 -0.04505 118 3PY -0.04097 0.26874 -1.57403 -0.54407 1.18428 119 3PZ -0.05962 0.34329 -0.96372 0.15389 1.60348 120 4XX -0.10840 0.24243 0.17054 0.07717 0.02485 121 4YY 0.02751 -0.14508 0.02463 0.21121 -0.01677 122 4ZZ 0.05463 -0.06404 -0.12039 -0.21982 -0.04076 123 4XY 0.15760 0.09150 0.04348 -0.02530 -0.05782 124 4XZ -0.16246 -0.14462 0.06204 -0.05487 0.12464 125 4YZ 0.07856 -0.09258 0.14148 -0.16623 0.03370 126 12 C 1S 0.00191 -0.02861 -0.03268 -0.04320 -0.01447 127 2S 0.14366 -0.26658 0.34464 -0.19765 -0.41883 128 2PX -0.00227 0.02329 -0.01221 -0.01383 -0.10280 129 2PY -0.05620 0.03706 -0.26764 -0.03332 0.11057 130 2PZ 0.03742 -0.03415 -0.16437 -0.14336 0.24896 131 3S -0.34277 1.16068 0.47272 1.34295 1.10770 132 3PX -0.62363 -0.29198 0.16891 0.06019 -0.32855 133 3PY 0.32180 -0.67267 0.93114 -0.37031 -0.85567 134 3PZ -0.01235 -0.02709 -0.14572 0.46358 0.03403 135 4XX -0.05420 0.05681 -0.19143 -0.00574 0.09410 136 4YY -0.03008 0.04651 0.18824 0.09372 -0.03890 137 4ZZ 0.05852 -0.10571 -0.13550 -0.11656 0.02038 138 4XY 0.22967 0.06519 0.00837 -0.01351 0.00013 139 4XZ -0.10452 -0.07730 0.03672 0.04143 -0.02192 140 4YZ -0.00843 0.03143 0.06472 -0.04213 -0.00459 141 13 C 1S 0.01044 0.01977 0.03311 0.00948 0.00159 142 2S -0.05686 -0.05885 0.51299 0.14720 0.02258 143 2PX -0.00121 -0.06978 0.14972 0.03212 -0.03649 144 2PY 0.05437 0.03122 0.05200 -0.04835 -0.01619 145 2PZ -0.05043 -0.06406 0.09209 -0.07352 -0.10005 146 3S -0.27501 -0.56136 -1.26875 -0.36170 -0.63433 147 3PX -0.08075 -0.30536 -0.49609 -0.29709 -0.18891 148 3PY -0.22715 -0.12305 0.32605 0.06400 0.09515 149 3PZ -0.01366 -0.06002 -0.49100 -0.04445 0.17960 150 4XX 0.05414 -0.04923 -0.15338 -0.00199 0.12631 151 4YY 0.10366 0.11814 -0.02329 -0.00350 0.02258 152 4ZZ -0.12059 -0.00645 0.11510 -0.03574 -0.15646 153 4XY -0.06275 -0.01291 0.06493 -0.08891 0.03412 154 4XZ -0.06704 -0.04723 -0.20104 -0.24067 -0.12912 155 4YZ 0.02566 0.03855 0.03544 0.07175 0.08916 156 14 C 1S 0.01045 0.01977 -0.03318 0.00922 -0.00158 157 2S -0.05674 -0.05883 -0.51415 0.14314 -0.02262 158 2PX -0.00120 -0.06978 -0.14994 0.03098 0.03650 159 2PY -0.05436 -0.03120 0.05162 0.04875 -0.01621 160 2PZ -0.05041 -0.06406 -0.09153 -0.07422 0.10006 161 3S -0.27529 -0.56140 1.27161 -0.35131 0.63431 162 3PX -0.08078 -0.30533 0.49846 -0.29316 0.18893 163 3PY 0.22704 0.12304 0.32652 -0.06126 0.09522 164 3PZ -0.01371 -0.06004 0.49138 -0.04055 -0.17965 165 4XX 0.05410 -0.04924 0.15341 -0.00078 -0.12627 166 4YY 0.10366 0.11814 0.02331 -0.00331 -0.02256 167 4ZZ -0.12057 -0.00645 -0.11484 -0.03664 0.15644 168 4XY 0.06275 0.01293 0.06423 0.08946 0.03412 169 4XZ -0.06705 -0.04723 0.20291 -0.23910 0.12914 170 4YZ -0.02565 -0.03853 0.03602 -0.07144 0.08917 171 15 C 1S 0.00190 -0.02861 0.03301 -0.04294 0.01449 172 2S 0.14367 -0.26659 -0.34292 -0.20022 0.41891 173 2PX -0.00226 0.02328 0.01235 -0.01375 0.10276 174 2PY 0.05621 -0.03708 -0.26783 0.03128 0.11056 175 2PZ 0.03735 -0.03418 0.16547 -0.14206 -0.24893 176 3S -0.34249 1.16055 -0.48325 1.33892 -1.10859 177 3PX -0.62345 -0.29194 -0.16936 0.05903 0.32808 178 3PY -0.32169 0.67271 0.92806 0.37722 -0.85592 179 3PZ -0.01233 -0.02701 0.14220 0.46469 -0.03412 180 4XX -0.05422 0.05682 0.19146 -0.00429 -0.09413 181 4YY -0.03007 0.04650 -0.18896 0.09228 0.03890 182 4ZZ 0.05850 -0.10571 0.13639 -0.11552 -0.02035 183 4XY -0.22960 -0.06519 0.00818 0.01363 0.00006 184 4XZ -0.10453 -0.07730 -0.03703 0.04113 0.02191 185 4YZ 0.00844 -0.03138 0.06441 0.04261 -0.00460 186 16 H 1S -0.01673 -0.02512 -0.36145 -0.12623 0.09491 187 2S -0.09137 0.18216 -0.21782 0.10090 0.16959 188 3PX 0.13855 0.11108 0.00073 -0.00462 0.04918 189 3PY -0.00040 -0.02884 -0.13900 -0.03476 0.04060 190 3PZ -0.02772 0.05726 0.08581 -0.09054 -0.14589 191 17 H 1S -0.06743 0.08254 0.10043 0.24351 -0.12638 192 2S 0.07145 -0.17346 0.43788 0.00583 -0.45104 193 3PX -0.07143 -0.10955 0.06677 -0.02372 0.08825 194 3PY -0.01895 -0.06734 0.08281 0.21969 0.06905 195 3PZ -0.04036 0.13532 -0.01359 0.00026 -0.09184 196 18 H 1S -0.06741 0.08255 -0.10235 0.24272 0.12633 197 2S 0.07154 -0.17342 -0.43791 0.00245 0.45107 198 3PX -0.07140 -0.10954 -0.06660 -0.02426 -0.08821 199 3PY 0.01895 0.06736 0.08452 -0.21905 0.06905 200 3PZ -0.04036 0.13533 0.01358 0.00035 0.09181 201 19 H 1S -0.01674 -0.02509 0.36240 -0.12348 -0.09488 202 2S -0.09136 0.18217 0.21701 0.10253 -0.16962 203 3PX 0.13852 0.11107 -0.00070 -0.00464 -0.04910 204 3PY 0.00040 0.02882 -0.13924 0.03370 0.04059 205 3PZ -0.02768 0.05726 -0.08512 -0.09120 0.14589 206 20 H 1S -0.03152 -0.00502 -0.05282 -0.16335 0.10149 207 2S 0.00977 -0.02939 -0.04406 0.03586 -0.03012 208 3PX 0.03865 0.02896 -0.04523 0.05800 -0.05304 209 3PY 0.00915 -0.00490 -0.08849 0.01938 -0.05857 210 3PZ -0.02153 0.03991 -0.01539 -0.17669 0.00219 211 21 H 1S 0.08996 0.06193 0.02472 0.08315 -0.18321 212 2S 0.00916 0.00753 0.06430 0.00315 -0.04358 213 3PX 0.06666 0.12171 -0.10120 0.24781 0.07180 214 3PY -0.09912 -0.08459 -0.13590 0.01866 0.04905 215 3PZ -0.03043 0.01320 0.00189 -0.08605 0.09582 216 22 H 1S -0.03155 -0.00504 0.05409 -0.16288 -0.10147 217 2S 0.00976 -0.02940 0.04376 0.03620 0.03011 218 3PX 0.03865 0.02897 0.04476 0.05833 0.05305 219 3PY -0.00916 0.00489 -0.08834 -0.02008 -0.05855 220 3PZ -0.02153 0.03992 0.01674 -0.17657 -0.00216 221 23 H 1S 0.08996 0.06194 -0.02536 0.08298 0.18323 222 2S 0.00916 0.00753 -0.06431 0.00264 0.04353 223 3PX 0.06666 0.12170 0.09927 0.24859 -0.07182 224 3PY 0.09911 0.08456 -0.13577 -0.01974 0.04909 225 3PZ -0.03044 0.01319 -0.00124 -0.08607 -0.09581 156 157 158 159 160 V V V V V Eigenvalues -- 2.19233 2.21702 2.23101 2.24024 2.27508 1 1 C 1S 0.03118 0.01523 0.03430 0.04712 0.01657 2 2S 0.17886 -0.30488 -0.03269 0.54915 0.31764 3 2PX 0.04207 -0.00225 0.08122 -0.10920 -0.01376 4 2PY -0.00684 0.02999 0.06437 0.03469 0.12963 5 2PZ -0.02834 -0.10376 -0.04778 -0.03727 0.02232 6 3S -1.00428 0.01224 -0.81381 -1.94808 -0.53691 7 3PX 0.33172 0.50312 -0.04407 0.36272 -0.02527 8 3PY 0.10458 0.54934 0.17868 -0.19306 -0.17551 9 3PZ -0.28181 -0.25588 -0.66049 -0.65604 -0.44159 10 4XX -0.11514 0.12847 0.17535 0.18379 0.03546 11 4YY 0.11859 -0.05438 0.05281 0.03793 -0.04599 12 4ZZ 0.03600 -0.01349 -0.18057 -0.25215 -0.05195 13 4XY -0.06274 -0.05384 -0.01648 0.07651 0.02017 14 4XZ 0.07872 0.07877 0.05429 0.08028 0.11252 15 4YZ -0.09466 0.15574 0.22870 -0.08588 0.09044 16 2 O 1S 0.00260 0.00352 -0.00275 0.00182 0.00065 17 2S 0.14362 -0.04245 -0.13084 -0.20366 -0.02295 18 2PX -0.06583 0.07169 0.02436 0.08688 0.02741 19 2PY -0.03166 -0.00450 -0.03151 -0.05327 -0.01897 20 2PZ 0.04650 0.01016 -0.00796 -0.00713 -0.02346 21 3S -0.41752 -0.09668 0.35140 0.47416 0.05623 22 3PX 0.15009 -0.17632 -0.22160 -0.33669 -0.20141 23 3PY -0.06383 -0.10189 -0.01451 0.09918 -0.02941 24 3PZ -0.21909 0.02158 -0.00175 0.02971 0.03817 25 4XX -0.03068 0.19819 0.26516 0.16203 0.05183 26 4YY 0.12151 -0.06436 -0.07281 -0.13820 -0.05912 27 4ZZ -0.06466 -0.15676 -0.26411 -0.07645 -0.01666 28 4XY -0.09340 0.01579 -0.00644 -0.05932 -0.07476 29 4XZ 0.11405 0.01282 -0.18776 -0.12738 -0.04393 30 4YZ 0.07874 0.05485 0.16779 0.15110 0.00950 31 3 C 1S -0.01667 -0.00001 -0.01124 0.00000 -0.01890 32 2S -0.35986 -0.00013 -0.15603 0.00002 -0.05633 33 2PX 0.25283 0.00008 0.10677 -0.00001 -0.03978 34 2PY 0.00000 -0.01191 0.00000 0.01791 0.00000 35 2PZ -0.10365 -0.00005 -0.05104 0.00001 -0.03255 36 3S 0.74245 0.00035 0.38324 -0.00004 0.43807 37 3PX -0.96081 -0.00035 -0.39830 0.00005 -0.12121 38 3PY 0.00006 -0.14839 0.00010 -0.10977 0.00004 39 3PZ 0.49485 0.00009 0.09439 -0.00003 -0.20372 40 4XX -0.23515 -0.00009 -0.13694 0.00001 -0.01277 41 4YY 0.02618 0.00003 0.08976 -0.00001 0.03061 42 4ZZ 0.25017 0.00008 0.07715 0.00000 -0.01355 43 4XY -0.00003 -0.02286 -0.00001 0.04101 -0.00001 44 4XZ 0.13725 0.00007 0.07639 0.00000 0.08406 45 4YZ -0.00003 0.07692 -0.00003 0.05945 0.00000 46 4 C 1S 0.03118 -0.01519 0.03431 -0.04713 0.01658 47 2S 0.17838 0.30507 -0.03324 -0.54921 0.31763 48 2PX 0.04209 0.00232 0.08123 0.10919 -0.01377 49 2PY 0.00684 0.02991 -0.06441 0.03474 -0.12961 50 2PZ -0.02849 0.10376 -0.04801 0.03728 0.02227 51 3S -1.00378 -0.01337 -0.81343 1.94844 -0.53735 52 3PX 0.33216 -0.50302 -0.04345 -0.36282 -0.02507 53 3PY -0.10499 0.54919 -0.17906 -0.19308 0.17579 54 3PZ -0.28152 0.25517 -0.66003 0.65620 -0.44131 55 4XX -0.11500 -0.12839 0.17552 -0.18378 0.03547 56 4YY 0.11852 0.05445 0.05278 -0.03792 -0.04605 57 4ZZ 0.03600 0.01338 -0.18062 0.25215 -0.05189 58 4XY 0.06277 -0.05380 0.01649 0.07648 -0.02019 59 4XZ 0.07879 -0.07867 0.05436 -0.08032 0.11254 60 4YZ 0.09460 0.15558 -0.22876 -0.08588 -0.09044 61 5 H 1S -0.41281 -0.00012 -0.12413 0.00002 0.00927 62 2S -0.12404 -0.00004 -0.03474 0.00001 0.01506 63 3PX 0.17848 0.00007 0.09603 -0.00001 -0.01148 64 3PY 0.00001 -0.05539 0.00000 0.07377 -0.00001 65 3PZ -0.13762 -0.00005 -0.06374 0.00001 0.01072 66 6 H 1S 0.26184 0.00010 0.15506 -0.00001 -0.00640 67 2S 0.24668 0.00005 0.02287 -0.00001 -0.04311 68 3PX 0.11192 0.00008 0.15034 -0.00001 0.02873 69 3PY -0.00004 0.16239 -0.00008 -0.02335 -0.00003 70 3PZ -0.31952 -0.00005 -0.03104 0.00002 0.07818 71 7 O 1S 0.00261 -0.00352 -0.00273 -0.00182 0.00066 72 2S 0.14363 0.04241 -0.13083 0.20367 -0.02293 73 2PX -0.06578 -0.07169 0.02443 -0.08689 0.02741 74 2PY 0.03170 -0.00446 0.03155 -0.05328 0.01899 75 2PZ 0.04653 -0.01016 -0.00791 0.00712 -0.02344 76 3S -0.41795 0.09679 0.35089 -0.47421 0.05607 77 3PX 0.15012 0.17616 -0.22160 0.33673 -0.20137 78 3PY 0.06389 -0.10184 0.01457 0.09920 0.02939 79 3PZ -0.21913 -0.02165 -0.00184 -0.02970 0.03811 80 4XX -0.03059 -0.19800 0.26530 -0.16206 0.05182 81 4YY 0.12156 0.06432 -0.07278 0.13818 -0.05911 82 4ZZ -0.06475 0.15657 -0.26424 0.07652 -0.01664 83 4XY 0.09341 0.01585 0.00647 -0.05936 0.07476 84 4XZ 0.11417 -0.01293 -0.18761 0.12738 -0.04383 85 4YZ -0.07872 0.05467 -0.16778 0.15112 -0.00947 86 8 H 1S 0.04927 0.01641 -0.01854 -0.25548 -0.05952 87 2S 0.00898 0.04003 -0.19891 0.24264 -0.06711 88 3PX -0.13275 0.00955 0.10867 -0.01500 0.11963 89 3PY 0.07485 -0.16811 0.08804 -0.10064 0.03635 90 3PZ 0.03451 -0.09044 0.04486 0.08987 0.02969 91 9 H 1S 0.04925 -0.01643 -0.01863 0.25549 -0.05957 92 2S 0.00888 -0.04020 -0.19903 -0.24261 -0.06722 93 3PX -0.13270 -0.00952 0.10872 0.01500 0.11968 94 3PY -0.07478 -0.16821 -0.08792 -0.10059 -0.03640 95 3PZ 0.03449 0.09048 0.04483 -0.08991 0.02969 96 10 C 1S 0.01028 -0.00090 0.00577 -0.00299 0.01524 97 2S 0.30022 0.01910 0.06013 0.09259 -0.31860 98 2PX 0.01076 0.05083 0.00935 -0.02064 0.04200 99 2PY 0.04228 -0.02616 0.02215 0.00332 -0.07221 100 2PZ -0.03037 -0.02496 0.03298 -0.05864 0.20349 101 3S -0.52921 -0.57399 -0.34407 0.48554 -0.71136 102 3PX -0.22590 -0.19605 -0.03008 -0.14835 0.00224 103 3PY -0.11427 -0.18906 0.01647 0.31037 0.55083 104 3PZ 0.30510 0.38936 0.15177 -0.05281 0.07001 105 4XX 0.15757 0.02823 0.03916 -0.02649 0.10232 106 4YY -0.05121 -0.03341 0.00836 0.00547 0.12885 107 4ZZ -0.11219 -0.02881 -0.05748 -0.00141 -0.12447 108 4XY 0.12667 0.12114 0.01324 -0.24357 -0.03070 109 4XZ 0.22484 0.18081 0.02596 -0.10319 0.00218 110 4YZ 0.06084 -0.03418 -0.02739 -0.02106 -0.04182 111 11 C 1S 0.01030 0.00091 0.00578 0.00298 0.01524 112 2S 0.30037 -0.01902 0.06032 -0.09257 -0.31864 113 2PX 0.01077 -0.05082 0.00940 0.02063 0.04202 114 2PY -0.04225 -0.02616 -0.02213 0.00331 0.07222 115 2PZ -0.03039 0.02501 0.03294 0.05861 0.20350 116 3S -0.53057 0.57345 -0.34575 -0.48541 -0.71146 117 3PX -0.22600 0.19592 -0.03020 0.14840 0.00224 118 3PY 0.11476 -0.18914 -0.01583 0.31043 -0.55066 119 3PZ 0.30583 -0.38916 0.15273 0.05279 0.06989 120 4XX 0.15757 -0.02812 0.03918 0.02643 0.10230 121 4YY -0.05122 0.03341 0.00833 -0.00545 0.12882 122 4ZZ -0.11221 0.02870 -0.05752 0.00145 -0.12443 123 4XY -0.12675 0.12108 -0.01339 -0.24358 0.03061 124 4XZ 0.22495 -0.18070 0.02615 0.10316 0.00224 125 4YZ -0.06083 -0.03418 0.02743 -0.02107 0.04184 126 12 C 1S -0.03347 0.03150 -0.01846 -0.01573 -0.03190 127 2S -0.33243 0.33466 -0.17067 -0.32988 -0.20613 128 2PX -0.05791 -0.06782 0.09770 -0.14765 0.03451 129 2PY -0.01450 -0.05663 0.05267 0.07792 0.04868 130 2PZ -0.04091 0.01639 -0.00199 -0.01680 -0.03306 131 3S 1.35637 -1.48543 0.83738 0.68589 1.13708 132 3PX 0.68625 -0.22606 0.64113 -0.98934 0.07705 133 3PY -0.43531 0.47874 -0.31914 -0.70824 -0.34204 134 3PZ -0.09631 0.10710 0.04486 0.01780 0.66176 135 4XX 0.07889 -0.16475 0.17524 -0.01742 0.10544 136 4YY 0.06825 0.07870 -0.13536 0.00585 -0.16531 137 4ZZ -0.12942 0.05931 0.00968 0.04344 0.12316 138 4XY -0.19458 0.07485 -0.17233 0.17520 -0.01290 139 4XZ 0.13529 0.09573 -0.16294 0.13162 -0.03541 140 4YZ 0.03886 0.03376 -0.03244 0.01059 -0.16910 141 13 C 1S -0.00247 -0.00895 -0.00838 0.07674 0.00742 142 2S -0.01399 -0.25631 0.13670 0.49659 0.11678 143 2PX -0.06845 0.11088 0.05902 -0.02382 -0.04405 144 2PY -0.04052 0.02412 -0.02428 0.03337 -0.03900 145 2PZ 0.05428 -0.14810 -0.04666 0.01408 0.05940 146 3S 0.05861 0.94842 0.06728 -2.97324 -0.22789 147 3PX 0.01466 -0.26066 -0.07734 -0.74398 0.13059 148 3PY 0.12858 -0.18055 0.16747 0.87452 0.08745 149 3PZ -0.12002 0.66208 0.32460 -0.69771 -0.49564 150 4XX -0.09982 0.27509 -0.06024 0.04949 0.03496 151 4YY -0.03507 -0.06249 -0.05747 -0.13055 -0.01125 152 4ZZ 0.09546 -0.18478 0.08457 0.10027 -0.02937 153 4XY -0.02759 -0.12460 0.04019 0.13337 -0.01039 154 4XZ -0.05324 -0.21322 0.06958 -0.16906 -0.14500 155 4YZ -0.04312 0.02205 0.11461 0.06023 0.03511 156 14 C 1S -0.00249 0.00894 -0.00839 -0.07674 0.00742 157 2S -0.01419 0.25643 0.13654 -0.49662 0.11681 158 2PX -0.06839 -0.11086 0.05915 0.02383 -0.04401 159 2PY 0.04050 0.02416 0.02426 0.03335 0.03899 160 2PZ 0.05427 0.14809 -0.04674 -0.01408 0.05939 161 3S 0.05969 -0.94835 0.06833 2.97328 -0.22779 162 3PX 0.01479 0.26059 -0.07749 0.74407 0.13054 163 3PY -0.12837 -0.18075 -0.16728 0.87447 -0.08744 164 3PZ -0.11980 -0.66192 0.32513 0.69777 -0.49547 165 4XX -0.09974 -0.27517 -0.06008 -0.04946 0.03498 166 4YY -0.03511 0.06244 -0.05750 0.13053 -0.01127 167 4ZZ 0.09543 0.18486 0.08445 -0.10028 -0.02937 168 4XY 0.02766 -0.12459 -0.04009 0.13338 0.01043 169 4XZ -0.05323 0.21321 0.06944 0.16910 -0.14503 170 4YZ 0.04315 0.02195 -0.11461 0.06024 -0.03508 171 15 C 1S -0.03344 -0.03153 -0.01843 0.01574 -0.03190 172 2S -0.33202 -0.33497 -0.17018 0.32989 -0.20602 173 2PX -0.05789 0.06785 0.09765 0.14763 0.03448 174 2PY 0.01457 -0.05666 -0.05256 0.07791 -0.04865 175 2PZ -0.04095 -0.01641 -0.00207 0.01682 -0.03306 176 3S 1.35474 1.48673 0.83550 -0.68635 1.13696 177 3PX 0.68624 0.22692 0.64113 0.98914 0.07720 178 3PY 0.43458 0.47918 0.31818 -0.70837 0.34178 179 3PZ -0.09619 -0.10699 0.04495 -0.01785 0.66191 180 4XX 0.07880 0.16491 0.17508 0.01740 0.10545 181 4YY 0.06828 -0.07879 -0.13531 -0.00584 -0.16535 182 4ZZ -0.12940 -0.05933 0.00971 -0.04342 0.12317 183 4XY 0.19453 0.07508 0.17228 0.17520 0.01288 184 4XZ 0.13534 -0.09576 -0.16284 -0.13161 -0.03541 185 4YZ -0.03887 0.03378 0.03242 0.01058 0.16910 186 16 H 1S -0.08838 0.00073 0.05622 0.07571 0.05094 187 2S 0.06367 -0.03960 0.00027 0.15433 -0.03821 188 3PX -0.10433 0.02553 -0.12975 0.25218 -0.02770 189 3PY -0.03026 -0.04238 0.09262 -0.01545 0.12070 190 3PZ 0.06364 -0.09938 -0.06229 0.01458 -0.10461 191 17 H 1S 0.07636 0.03391 0.00873 0.00987 0.10051 192 2S -0.10891 0.10087 -0.00289 -0.06164 0.14170 193 3PX 0.06315 -0.01284 -0.07286 0.01945 -0.08808 194 3PY -0.04149 0.03764 -0.02689 -0.04524 0.16608 195 3PZ 0.09346 -0.00121 0.01917 0.04762 -0.05816 196 18 H 1S 0.07641 -0.03385 0.00880 -0.00989 0.10052 197 2S -0.10872 -0.10088 -0.00262 0.06163 0.14169 198 3PX 0.06311 0.01281 -0.07287 -0.01943 -0.08806 199 3PY 0.04147 0.03765 0.02688 -0.04522 -0.16611 200 3PZ 0.09348 0.00126 0.01920 -0.04762 -0.05818 201 19 H 1S -0.08839 -0.00073 0.05617 -0.07570 0.05092 202 2S 0.06356 0.03961 0.00012 -0.15433 -0.03827 203 3PX -0.10436 -0.02570 -0.12975 -0.25215 -0.02774 204 3PY 0.03029 -0.04245 -0.09256 -0.01542 -0.12071 205 3PZ 0.06363 0.09935 -0.06234 -0.01457 -0.10466 206 20 H 1S 0.00205 0.39094 -0.03193 -0.12285 0.01966 207 2S 0.05824 0.10937 -0.10926 -0.04885 0.25111 208 3PX 0.02044 -0.18040 -0.17014 -0.13945 0.00527 209 3PY 0.06462 -0.00795 -0.00139 -0.07943 0.30471 210 3PZ 0.12775 0.14950 -0.27025 -0.20430 0.23666 211 21 H 1S -0.09353 -0.19686 0.02896 -0.12079 -0.05117 212 2S -0.02713 0.00341 0.16768 0.20434 -0.18176 213 3PX -0.10259 -0.11806 0.15387 0.14624 -0.24969 214 3PY 0.05009 -0.01725 0.05924 -0.02528 -0.28803 215 3PZ 0.07677 0.16508 -0.07606 -0.03746 0.13736 216 22 H 1S 0.00217 -0.39099 -0.03166 0.12285 0.01971 217 2S 0.05829 -0.10939 -0.10914 0.04883 0.25114 218 3PX 0.02039 0.18030 -0.17025 0.13946 0.00524 219 3PY -0.06465 -0.00799 0.00140 -0.07939 -0.30471 220 3PZ 0.12780 -0.14965 -0.27011 0.20429 0.23669 221 23 H 1S -0.09351 0.19685 0.02885 0.12080 -0.05119 222 2S -0.02711 -0.00332 0.16768 -0.20434 -0.18181 223 3PX -0.10265 0.11811 0.15374 -0.14623 -0.24970 224 3PY -0.05005 -0.01731 -0.05922 -0.02530 0.28803 225 3PZ 0.07679 -0.16512 -0.07595 0.03744 0.13738 161 162 163 164 165 V V V V V Eigenvalues -- 2.29313 2.31989 2.34461 2.35500 2.35724 1 1 C 1S -0.03112 0.01065 -0.08359 0.01768 0.03663 2 2S -0.21166 -0.08538 -0.32350 -0.20175 0.04339 3 2PX 0.04414 0.08940 0.08832 0.01920 0.10560 4 2PY 0.09409 0.00551 0.11018 0.00341 -0.01915 5 2PZ -0.12908 -0.03545 0.06291 -0.02413 0.03591 6 3S 0.61728 -0.21990 3.10140 -0.10326 -1.58420 7 3PX 0.32845 0.15559 -0.70752 0.50729 0.51169 8 3PY 0.35548 -0.07168 1.54660 0.19974 0.05548 9 3PZ 0.70414 -0.01852 -0.46571 0.13164 -0.73571 10 4XX -0.06434 -0.09635 -0.10077 -0.06671 -0.07225 11 4YY 0.18497 0.06067 0.33407 0.04934 -0.17546 12 4ZZ -0.09260 0.10657 -0.27735 0.10551 0.21582 13 4XY 0.07234 -0.05549 -0.06646 -0.19249 -0.00931 14 4XZ -0.01201 0.14155 -0.06284 0.12575 0.20442 15 4YZ -0.10115 -0.00708 0.15135 0.01359 0.18442 16 2 O 1S 0.00633 -0.00056 -0.00794 0.00308 0.00604 17 2S 0.14395 0.04022 0.07121 0.06012 0.06073 18 2PX -0.03465 0.01043 -0.02300 0.05099 0.02395 19 2PY 0.01926 0.00834 0.08936 0.05076 -0.00055 20 2PZ 0.00381 -0.00186 -0.04375 0.01400 -0.02312 21 3S -0.56127 -0.12546 0.08674 -0.20570 -0.16137 22 3PX 0.18796 0.02087 0.03262 0.07236 -0.26375 23 3PY -0.11093 -0.01919 -0.26792 -0.10782 -0.13406 24 3PZ -0.06929 0.02083 0.15102 0.09026 -0.00120 25 4XX -0.04245 -0.12246 0.05398 0.01527 0.03458 26 4YY 0.03119 0.04588 -0.03277 -0.06963 -0.07556 27 4ZZ 0.08118 0.06949 -0.03644 0.07633 0.06456 28 4XY 0.03372 -0.00772 0.07140 0.03197 0.03731 29 4XZ 0.09765 0.07414 -0.20680 0.09342 -0.01155 30 4YZ -0.01504 -0.01567 0.09634 -0.04977 -0.04326 31 3 C 1S 0.00000 -0.00264 0.00000 0.01273 -0.00001 32 2S 0.00001 -0.07707 0.00006 0.25368 -0.00011 33 2PX 0.00001 0.01223 -0.00003 -0.10874 0.00004 34 2PY -0.00063 0.00000 -0.03128 -0.00002 -0.08595 35 2PZ 0.00000 -0.00080 -0.00001 -0.02789 0.00000 36 3S -0.00006 0.14122 -0.00005 -0.46773 0.00026 37 3PX 0.00001 0.00021 0.00004 0.23614 -0.00014 38 3PY -0.08845 0.00001 0.14313 -0.00017 -0.38348 39 3PZ 0.00001 -0.04068 -0.00002 -0.01523 -0.00003 40 4XX 0.00000 -0.01283 0.00002 0.09220 -0.00004 41 4YY 0.00000 -0.04054 -0.00002 -0.18117 0.00007 42 4ZZ 0.00000 0.04576 -0.00001 0.01587 0.00000 43 4XY 0.04898 0.00000 -0.05266 0.00003 0.03414 44 4XZ 0.00000 0.00680 -0.00001 -0.06826 0.00004 45 4YZ -0.05845 -0.00001 -0.01958 0.00003 0.11136 46 4 C 1S 0.03112 0.01067 0.08358 0.01763 -0.03665 47 2S 0.21167 -0.08530 0.32344 -0.20181 -0.04315 48 2PX -0.04414 0.08938 -0.08830 0.01922 -0.10564 49 2PY 0.09409 -0.00548 0.11023 -0.00347 -0.01913 50 2PZ 0.12908 -0.03546 -0.06288 -0.02413 -0.03586 51 3S -0.61723 -0.22046 -3.10119 -0.10158 1.58445 52 3PX -0.32850 0.15559 0.70775 0.50676 -0.51213 53 3PY 0.35553 0.07207 1.54646 -0.20012 0.05560 54 3PZ -0.70411 -0.01838 0.46601 0.13169 0.73561 55 4XX 0.06435 -0.09631 0.10077 -0.06669 0.07232 56 4YY -0.18493 0.06057 -0.33412 0.04958 0.17537 57 4ZZ 0.09254 0.10662 0.27739 0.10522 -0.21588 58 4XY 0.07234 0.05546 -0.06644 0.19245 -0.00946 59 4XZ 0.01203 0.14154 0.06281 0.12557 -0.20456 60 4YZ -0.10121 0.00711 0.15135 -0.01344 0.18451 61 5 H 1S 0.00000 -0.02305 0.00001 0.05147 -0.00003 62 2S 0.00000 0.01376 0.00001 0.06954 -0.00003 63 3PX 0.00001 -0.09384 0.00002 0.04652 -0.00001 64 3PY 0.07772 0.00000 -0.09408 0.00007 0.12483 65 3PZ 0.00000 -0.01798 0.00000 -0.01684 0.00001 66 6 H 1S 0.00001 -0.02208 -0.00001 -0.05831 0.00002 67 2S 0.00001 -0.01577 0.00000 0.03276 -0.00001 68 3PX 0.00000 -0.01850 -0.00002 -0.08912 0.00004 69 3PY -0.00515 -0.00001 -0.07199 0.00009 0.20647 70 3PZ 0.00000 0.03654 0.00000 0.04099 -0.00001 71 7 O 1S -0.00633 -0.00056 0.00795 0.00307 -0.00604 72 2S -0.14399 0.04020 -0.07112 0.06013 -0.06073 73 2PX 0.03465 0.01044 0.02302 0.05095 -0.02400 74 2PY 0.01927 -0.00832 0.08933 -0.05082 -0.00051 75 2PZ -0.00380 -0.00185 0.04375 0.01399 0.02311 76 3S 0.56137 -0.12542 -0.08706 -0.20550 0.16137 77 3PX -0.18796 0.02087 -0.03255 0.07253 0.26370 78 3PY -0.11097 0.01914 -0.26778 0.10784 -0.13409 79 3PZ 0.06928 0.02079 -0.15099 0.09036 0.00112 80 4XX 0.04246 -0.12247 -0.05396 0.01528 -0.03458 81 4YY -0.03120 0.04588 0.03275 -0.06963 0.07562 82 4ZZ -0.08119 0.06949 0.03651 0.07627 -0.06461 83 4XY 0.03373 0.00773 0.07132 -0.03199 0.03733 84 4XZ -0.09765 0.07417 0.20679 0.09330 0.01145 85 4YZ -0.01504 0.01568 0.09636 0.04966 -0.04330 86 8 H 1S -0.15533 -0.04820 0.25159 0.03277 0.13960 87 2S -0.16894 0.07057 0.15399 0.03860 -0.11558 88 3PX -0.04482 -0.01598 -0.15031 -0.18114 0.09992 89 3PY -0.10086 -0.02768 -0.23044 0.03336 -0.04467 90 3PZ 0.04618 0.00691 -0.02580 0.07728 -0.22593 91 9 H 1S 0.15533 -0.04825 -0.25155 0.03274 -0.13963 92 2S 0.16894 0.07055 -0.15400 0.03888 0.11552 93 3PX 0.04481 -0.01598 0.15021 -0.18126 -0.09980 94 3PY -0.10082 0.02763 -0.23051 -0.03332 -0.04471 95 3PZ -0.04620 0.00693 0.02581 0.07746 0.22587 96 10 C 1S 0.01057 0.02667 0.02356 -0.03062 0.01981 97 2S 0.14515 0.04441 0.01374 -0.10684 0.62622 98 2PX -0.03961 -0.00001 -0.00325 -0.00927 -0.00217 99 2PY 0.01281 0.14093 -0.02513 -0.04373 0.12123 100 2PZ 0.00770 0.09495 0.06734 -0.09544 -0.01869 101 3S -1.56052 -0.37424 0.27285 1.00263 -3.01256 102 3PX -0.27104 0.03001 -0.01904 -0.02245 0.20169 103 3PY -0.65851 -0.25742 1.08554 -0.32380 -0.67019 104 3PZ 0.79386 0.40261 0.64764 -0.38834 2.00789 105 4XX -0.00850 0.16407 0.27945 -0.22604 0.05097 106 4YY 0.01331 0.00401 0.01209 0.00483 0.19021 107 4ZZ -0.02087 -0.14803 -0.19469 0.16419 -0.26349 108 4XY -0.35249 0.00700 -0.03236 -0.00307 -0.00949 109 4XZ -0.06537 -0.03148 -0.04560 0.01665 -0.06598 110 4YZ 0.05939 -0.20356 -0.10313 0.08111 0.13996 111 11 C 1S -0.01057 0.02666 -0.02357 -0.03064 -0.01979 112 2S -0.14510 0.04436 -0.01376 -0.10751 -0.62610 113 2PX 0.03960 -0.00001 0.00323 -0.00925 0.00218 114 2PY 0.01279 -0.14095 -0.02509 0.04388 0.12119 115 2PZ -0.00771 0.09494 -0.06742 -0.09537 0.01877 116 3S 1.56042 -0.37397 -0.27230 1.00530 3.01166 117 3PX 0.27100 0.03003 0.01911 -0.02257 -0.20173 118 3PY -0.65850 0.25747 1.08569 0.32310 -0.67036 119 3PZ -0.79382 0.40233 -0.64787 -0.39010 -2.00756 120 4XX 0.00848 0.16401 -0.27960 -0.22601 -0.05077 121 4YY -0.01329 0.00401 -0.01209 0.00463 -0.19023 122 4ZZ 0.02087 -0.14797 0.19480 0.16441 0.26335 123 4XY -0.35249 -0.00704 -0.03235 0.00302 -0.00952 124 4XZ 0.06536 -0.03145 0.04555 0.01673 0.06600 125 4YZ 0.05938 0.20355 -0.10323 -0.08094 0.14000 126 12 C 1S 0.03734 -0.04875 0.02311 -0.00384 0.08904 127 2S 0.51230 -0.04284 -0.28088 0.20922 0.50507 128 2PX 0.14988 -0.04940 0.07332 0.05304 -0.05710 129 2PY -0.09270 0.11185 0.12218 0.03988 0.00411 130 2PZ -0.03750 0.07128 -0.08532 -0.14948 -0.00517 131 3S -1.77473 1.07868 -0.22553 -0.35286 -3.77178 132 3PX 0.25244 -0.15003 -0.09841 -0.11206 -0.27659 133 3PY 1.04020 -0.79867 -0.81765 0.09660 1.21912 134 3PZ 0.07609 -0.09186 -0.93167 -0.94294 -0.29528 135 4XX -0.09661 0.18171 0.01462 0.17184 -0.17252 136 4YY 0.04905 -0.40755 0.06459 -0.17684 0.14378 137 4ZZ -0.00648 0.28086 0.00185 -0.05359 0.06494 138 4XY -0.25579 0.00076 -0.04841 0.06473 0.06142 139 4XZ -0.06351 0.11848 -0.00504 -0.08331 0.05091 140 4YZ -0.02043 -0.03029 0.26690 0.16955 -0.07451 141 13 C 1S -0.06815 0.02784 -0.00331 0.01277 -0.00263 142 2S -0.06748 -0.11257 -0.27869 -0.09862 0.19262 143 2PX 0.11728 -0.09293 -0.10184 -0.08705 0.07532 144 2PY -0.11875 -0.05360 0.02439 -0.00245 0.01629 145 2PZ -0.05347 -0.09739 0.00391 0.05680 0.11775 146 3S 2.11445 -0.50533 0.03392 -0.24216 0.30724 147 3PX 0.30618 -0.34630 0.00491 -0.06799 0.47111 148 3PY -0.71954 -0.01999 0.08504 -0.14452 0.30207 149 3PZ 0.65911 -0.00262 0.11670 -0.08167 -0.28880 150 4XX -0.01064 -0.05776 0.00431 -0.19613 0.04776 151 4YY 0.33806 0.06482 -0.08081 0.04410 0.03557 152 4ZZ -0.37110 0.08035 0.12908 0.19706 -0.08879 153 4XY 0.10191 -0.08552 0.03210 -0.18425 0.18020 154 4XZ 0.10497 -0.21523 0.11959 0.09336 0.11278 155 4YZ 0.08765 -0.14487 -0.00643 0.14036 0.06444 156 14 C 1S 0.06815 0.02784 0.00331 0.01275 0.00261 157 2S 0.06748 -0.11252 0.27869 -0.09900 -0.19254 158 2PX -0.11727 -0.09292 0.10185 -0.08714 -0.07523 159 2PY -0.11876 0.05360 0.02437 0.00249 0.01629 160 2PZ 0.05346 -0.09740 -0.00389 0.05674 -0.11779 161 3S -2.11437 -0.50552 -0.03397 -0.24154 -0.30692 162 3PX -0.30623 -0.34638 -0.00489 -0.06816 -0.47098 163 3PY -0.71951 0.02001 0.08513 0.14509 0.30194 164 3PZ -0.65906 -0.00259 -0.11669 -0.08150 0.28891 165 4XX 0.01066 -0.05774 -0.00435 -0.19619 -0.04754 166 4YY -0.33808 0.06479 0.08081 0.04406 -0.03564 167 4ZZ 0.37110 0.08035 -0.12906 0.19717 0.08859 168 4XY 0.10185 0.08556 0.03215 0.18447 0.18001 169 4XZ -0.10493 -0.21525 -0.11954 0.09331 -0.11284 170 4YZ 0.08763 0.14488 -0.00644 -0.14026 0.06458 171 15 C 1S -0.03733 -0.04877 -0.02309 -0.00390 -0.08903 172 2S -0.51226 -0.04288 0.28100 0.20894 -0.50530 173 2PX -0.14986 -0.04944 -0.07331 0.05307 0.05702 174 2PY -0.09268 -0.11185 0.12222 -0.03985 0.00415 175 2PZ 0.03751 0.07131 0.08526 -0.14947 0.00534 176 3S 1.77464 1.07916 0.22506 -0.35033 3.77192 177 3PX -0.25235 -0.14992 0.09820 -0.11195 0.27679 178 3PY 1.04018 0.79868 -0.81800 -0.09572 1.21914 179 3PZ -0.07594 -0.09171 0.93121 -0.94264 0.29622 180 4XX 0.09655 0.18173 -0.01464 0.17198 0.17234 181 4YY -0.04898 -0.40758 -0.06455 -0.17696 -0.14358 182 4ZZ 0.00647 0.28085 -0.00193 -0.05367 -0.06492 183 4XY -0.25581 -0.00083 -0.04845 -0.06469 0.06149 184 4XZ 0.06351 0.11847 0.00502 -0.08336 -0.05082 185 4YZ -0.02042 0.03028 0.26679 -0.16967 -0.07438 186 16 H 1S -0.06601 0.25668 0.16446 0.09903 0.04338 187 2S -0.16911 0.04352 0.20989 -0.05237 -0.10351 188 3PX 0.23018 0.06266 -0.03603 -0.05613 -0.00357 189 3PY -0.02849 0.26659 -0.04479 0.08744 -0.06294 190 3PZ -0.00323 -0.04026 0.08416 0.29328 0.26651 191 17 H 1S 0.03265 -0.09362 -0.04152 -0.09198 -0.01690 192 2S 0.25296 -0.10134 0.02433 0.01984 0.59454 193 3PX -0.16912 0.05146 -0.05164 0.01046 0.02839 194 3PY 0.02050 -0.11894 -0.23343 -0.10507 -0.09876 195 3PZ -0.00868 -0.00441 0.06628 0.03062 -0.08064 196 18 H 1S -0.03264 -0.09362 0.04150 -0.09196 0.01699 197 2S -0.25298 -0.10140 -0.02430 0.01928 -0.59458 198 3PX 0.16913 0.05149 0.05171 0.01047 -0.02841 199 3PY 0.02047 0.11890 -0.23339 0.10500 -0.09885 200 3PZ 0.00867 -0.00443 -0.06627 0.03070 0.08062 201 19 H 1S 0.06598 0.25664 -0.16450 0.09903 -0.04349 202 2S 0.16913 0.04350 -0.20994 -0.05234 0.10356 203 3PX -0.23019 0.06264 0.03609 -0.05615 0.00361 204 3PY -0.02845 -0.26660 -0.04473 -0.08751 -0.06282 205 3PZ 0.00321 -0.04029 -0.08409 0.29302 -0.26680 206 20 H 1S 0.10411 -0.07372 -0.01285 0.03128 -0.14003 207 2S 0.11776 -0.03039 0.09976 0.03385 -0.03830 208 3PX 0.06577 0.13301 0.08794 -0.13118 0.02047 209 3PY 0.08842 -0.19909 0.04611 0.18353 -0.04179 210 3PZ 0.10712 -0.03999 0.07660 -0.03531 -0.11667 211 21 H 1S -0.16555 -0.01903 0.07050 -0.04140 0.03301 212 2S 0.00258 0.08775 -0.06116 0.00051 0.22920 213 3PX -0.00496 0.01453 -0.14793 0.17663 0.15717 214 3PY 0.09280 0.15750 -0.11504 -0.22858 -0.11536 215 3PZ 0.15112 -0.03921 0.00032 0.14408 0.05919 216 22 H 1S -0.10411 -0.07370 0.01288 0.03140 0.14000 217 2S -0.11780 -0.03041 -0.09977 0.03388 0.03826 218 3PX -0.06577 0.13300 -0.08798 -0.13119 -0.02036 219 3PY 0.08846 0.19910 0.04606 -0.18360 -0.04162 220 3PZ -0.10714 -0.03999 -0.07664 -0.03523 0.11671 221 23 H 1S 0.16555 -0.01906 -0.07049 -0.04131 -0.03297 222 2S -0.00256 0.08773 0.06117 0.00033 -0.22920 223 3PX 0.00500 0.01454 0.14799 0.17647 -0.15737 224 3PY 0.09278 -0.15752 -0.11502 0.22845 -0.11559 225 3PZ -0.15113 -0.03922 -0.00030 0.14397 -0.05934 166 167 168 169 170 V V V V V Eigenvalues -- 2.37542 2.40445 2.41223 2.44533 2.44855 1 1 C 1S 0.02114 0.02780 -0.00311 0.02093 0.00581 2 2S 0.34147 0.36524 0.22071 -0.01958 0.18581 3 2PX -0.04184 -0.18978 0.01478 -0.06283 0.02604 4 2PY 0.06599 -0.06444 0.01709 0.08639 0.00825 5 2PZ -0.01778 -0.02761 0.05882 -0.03936 0.07511 6 3S -0.87790 -0.94710 -0.24122 -0.65950 -0.52886 7 3PX 1.01625 -0.04194 -0.05536 -0.42393 -0.08585 8 3PY 0.30305 -1.28309 -0.00549 -0.11318 -0.05655 9 3PZ 0.55059 0.80471 -0.19345 -0.12372 -1.17305 10 4XX -0.17412 0.01117 0.02161 -0.15801 -0.00763 11 4YY 0.06904 -0.07144 -0.04716 0.13158 0.02907 12 4ZZ 0.06346 0.04241 -0.06080 0.06428 -0.07360 13 4XY 0.27496 -0.14966 0.01698 0.00400 0.02718 14 4XZ 0.11463 0.03617 0.05093 0.02263 -0.05408 15 4YZ -0.01107 -0.15320 -0.01438 0.02984 -0.05386 16 2 O 1S 0.00696 0.00237 0.00800 -0.03455 -0.00914 17 2S 0.36430 -0.21009 -0.03272 -0.51092 0.03364 18 2PX -0.05006 -0.00816 0.02316 -0.01576 -0.03181 19 2PY 0.04717 -0.13235 -0.01363 -0.09308 -0.00772 20 2PZ 0.02919 0.01093 -0.02646 0.00791 -0.02567 21 3S -1.05247 0.30661 -0.03707 1.72657 0.25211 22 3PX 0.04578 0.24966 -0.12826 -0.18987 -0.09974 23 3PY -0.28151 0.47756 -0.05902 0.69254 0.02813 24 3PZ -0.20219 -0.02723 0.02396 -0.08850 0.11263 25 4XX 0.02062 -0.17112 -0.02372 -0.18462 0.05725 26 4YY -0.10739 0.15146 0.04360 0.16684 -0.03263 27 4ZZ 0.18763 -0.01147 0.01369 -0.20551 -0.08395 28 4XY 0.08137 -0.12318 -0.01299 -0.11828 -0.05260 29 4XZ 0.14721 0.14306 -0.09789 0.09790 -0.12492 30 4YZ -0.03961 -0.11152 0.04267 0.00880 0.06190 31 3 C 1S 0.00000 0.00000 -0.01114 0.02284 0.00003 32 2S 0.00000 -0.00004 -0.12066 -0.15894 -0.00018 33 2PX 0.00001 0.00002 0.07140 0.20967 0.00025 34 2PY -0.14195 0.14337 -0.00001 0.00000 -0.02227 35 2PZ 0.00001 0.00001 -0.00570 0.20200 0.00025 36 3S -0.00010 0.00006 0.40771 -0.98048 -0.00130 37 3PX 0.00004 -0.00002 -0.15683 0.48207 0.00062 38 3PY -0.43475 0.30915 -0.00005 -0.00005 -0.00706 39 3PZ 0.00000 0.00002 -0.10691 0.39169 0.00048 40 4XX 0.00000 -0.00001 -0.07697 -0.07855 -0.00009 41 4YY 0.00000 0.00003 0.10156 0.18178 0.00020 42 4ZZ 0.00001 -0.00001 0.01523 -0.03520 -0.00003 43 4XY 0.00982 0.12942 0.00000 -0.00003 0.03315 44 4XZ -0.00001 0.00001 0.05618 -0.12762 -0.00016 45 4YZ 0.00439 -0.09698 0.00001 -0.00002 0.03703 46 4 C 1S -0.02114 -0.02780 -0.00313 0.02095 -0.00575 47 2S -0.34151 -0.36527 0.22064 -0.01911 -0.18591 48 2PX 0.04183 0.18981 0.01478 -0.06284 -0.02619 49 2PY 0.06598 -0.06447 -0.01710 -0.08641 0.00804 50 2PZ 0.01777 0.02760 0.05884 -0.03919 -0.07520 51 3S 0.87797 0.94706 -0.24057 -0.66085 0.52735 52 3PX -1.01638 0.04174 -0.05561 -0.42415 0.08484 53 3PY 0.30320 -1.28296 0.00526 0.11359 -0.05633 54 3PZ -0.55062 -0.80489 -0.19356 -0.12635 1.17282 55 4XX 0.17411 -0.01115 0.02161 -0.15804 0.00723 56 4YY -0.06900 0.07144 -0.04711 0.13164 -0.02870 57 4ZZ -0.06349 -0.04245 -0.06086 0.06414 0.07376 58 4XY 0.27495 -0.14970 -0.01693 -0.00410 0.02718 59 4XZ -0.11458 -0.03623 0.05091 0.02245 0.05415 60 4YZ -0.01112 -0.15319 0.01433 -0.02964 -0.05396 61 5 H 1S 0.00001 -0.00001 -0.05665 0.05852 0.00008 62 2S 0.00001 -0.00001 0.03209 -0.06111 -0.00006 63 3PX -0.00002 -0.00002 -0.05068 -0.22067 -0.00027 64 3PY 0.24176 -0.03552 0.00003 0.00002 -0.01626 65 3PZ 0.00001 0.00000 0.01218 0.04409 0.00005 66 6 H 1S 0.00000 0.00001 0.01590 0.03611 0.00004 67 2S -0.00001 -0.00001 -0.03803 -0.04272 -0.00005 68 3PX 0.00000 0.00001 0.07440 -0.00158 -0.00001 69 3PY 0.27614 -0.27367 0.00003 0.00003 -0.01637 70 3PZ 0.00002 -0.00002 -0.00437 -0.16109 -0.00019 71 7 O 1S -0.00697 -0.00237 0.00799 -0.03457 0.00905 72 2S -0.36438 0.21007 -0.03277 -0.51085 -0.03491 73 2PX 0.05006 0.00814 0.02316 -0.01586 0.03177 74 2PY 0.04718 -0.13233 0.01363 0.09312 -0.00749 75 2PZ -0.02918 -0.01094 -0.02646 0.00786 0.02569 76 3S 1.05279 -0.30650 -0.03688 1.72721 -0.24782 77 3PX -0.04582 -0.24968 -0.12824 -0.19005 0.09932 78 3PY -0.28165 0.47750 0.05901 -0.69272 0.02640 79 3PZ 0.20217 0.02724 0.02401 -0.08831 -0.11282 80 4XX -0.02063 0.17110 -0.02373 -0.18448 -0.05771 81 4YY 0.10739 -0.15142 0.04361 0.16677 0.03301 82 4ZZ -0.18768 0.01143 0.01366 -0.20574 0.08348 83 4XY 0.08140 -0.12315 0.01299 0.11844 -0.05233 84 4XZ -0.14718 -0.14309 -0.09792 0.09769 0.12518 85 4YZ -0.03959 -0.11154 -0.04268 -0.00891 0.06187 86 8 H 1S -0.18101 -0.20608 0.01238 -0.02316 0.12170 87 2S -0.37269 -0.11235 -0.05791 0.04572 0.39660 88 3PX 0.10714 -0.03061 0.11113 0.32276 0.07791 89 3PY -0.04827 0.10327 0.05508 -0.26053 -0.10352 90 3PZ -0.08660 0.08763 0.02358 -0.09211 -0.03918 91 9 H 1S 0.18099 0.20605 0.01244 -0.02291 -0.12175 92 2S 0.37266 0.11232 -0.05786 0.04669 -0.39648 93 3PX -0.10710 0.03068 0.11110 0.32298 -0.07710 94 3PY -0.04820 0.10331 -0.05508 0.26075 -0.10278 95 3PZ 0.08657 -0.08764 0.02358 -0.09217 0.03890 96 10 C 1S 0.00805 0.01787 -0.00231 0.00327 0.00202 97 2S -0.04457 0.16067 -0.02137 -0.04987 0.02346 98 2PX 0.01657 0.01807 -0.05987 -0.02977 0.02900 99 2PY -0.04802 -0.00427 -0.02641 0.01142 -0.10412 100 2PZ -0.02814 0.06551 0.03270 0.02105 0.04265 101 3S 0.35402 -0.40464 -0.09379 0.03762 -0.54866 102 3PX -0.03027 0.13142 -0.07946 0.03406 -0.14517 103 3PY 0.18456 0.17688 0.08425 0.03425 -0.62965 104 3PZ 0.06866 0.31219 -0.02430 0.05572 -0.59151 105 4XX 0.04984 0.17864 -0.04188 0.06488 0.13042 106 4YY -0.06605 0.04903 0.01507 -0.08731 -0.10267 107 4ZZ 0.00258 -0.13834 0.02993 0.08084 0.00131 108 4XY 0.10635 0.08307 0.19850 0.03500 0.19033 109 4XZ 0.14571 0.01775 -0.33427 0.00568 0.23836 110 4YZ -0.13457 0.12933 0.00185 0.02557 0.15325 111 11 C 1S -0.00804 -0.01786 -0.00232 0.00326 -0.00202 112 2S 0.04455 -0.16062 -0.02141 -0.04988 -0.02362 113 2PX -0.01657 -0.01807 -0.05987 -0.02970 -0.02908 114 2PY -0.04803 -0.00430 0.02637 -0.01121 -0.10413 115 2PZ 0.02816 -0.06549 0.03272 0.02113 -0.04261 116 3S -0.35411 0.40433 -0.09325 0.03726 0.54893 117 3PX 0.03030 -0.13140 -0.07949 0.03366 0.14519 118 3PY 0.18455 0.17685 -0.08468 -0.03303 -0.62971 119 3PZ -0.06862 -0.31201 -0.02435 0.05378 0.59155 120 4XX -0.04980 -0.17855 -0.04190 0.06511 -0.13026 121 4YY 0.06605 -0.04907 0.01514 -0.08751 0.10244 122 4ZZ -0.00262 0.13830 0.02990 0.08086 -0.00110 123 4XY 0.10639 0.08308 -0.19845 -0.03552 0.19028 124 4XZ -0.14569 -0.01776 -0.33430 0.00631 -0.23830 125 4YZ -0.13455 0.12936 -0.00180 -0.02595 0.15321 126 12 C 1S 0.00775 -0.01853 -0.00819 -0.00574 -0.04424 127 2S -0.04970 -0.44317 -0.08153 -0.19310 -0.23011 128 2PX -0.04376 -0.06036 0.00504 -0.02735 -0.03764 129 2PY 0.01187 0.11287 -0.00095 0.02886 0.03416 130 2PZ -0.06970 0.02382 -0.02355 0.01059 0.05599 131 3S 0.01839 1.26300 0.37794 0.41066 1.39760 132 3PX -0.51136 0.35032 -0.10597 0.17509 -1.24817 133 3PY -0.33583 -0.53548 -0.05323 -0.10780 0.00757 134 3PZ 0.34667 -0.95007 0.03048 -0.23642 -0.21433 135 4XX 0.07670 0.08534 0.02823 0.00632 -0.05328 136 4YY 0.02925 -0.01471 0.01080 0.00921 -0.09445 137 4ZZ -0.08415 0.01160 -0.03114 0.05571 0.15508 138 4XY 0.02689 0.02388 -0.04831 0.02120 0.08418 139 4XZ 0.05225 -0.09432 0.04241 0.02484 0.05360 140 4YZ 0.06373 0.09487 -0.00035 -0.08830 -0.04317 141 13 C 1S 0.05986 0.07051 0.01178 0.00799 -0.00471 142 2S 0.54420 0.58436 -0.00343 0.10107 0.05547 143 2PX 0.05694 0.10002 -0.02160 0.00545 -0.08366 144 2PY 0.03926 0.07602 -0.01571 -0.02091 -0.10726 145 2PZ -0.01285 -0.15018 -0.00704 -0.01492 0.00595 146 3S -2.34586 -2.92028 -0.21583 -0.26202 -0.28602 147 3PX -0.71687 -0.99764 -0.07389 -0.22265 -0.72044 148 3PY 0.89567 1.14344 -0.03584 -0.02464 -1.17033 149 3PZ 0.12497 0.91437 -0.07892 0.13493 -0.47467 150 4XX -0.05971 0.09718 -0.02811 -0.05849 -0.24201 151 4YY -0.12847 -0.19134 0.02037 -0.02144 0.24838 152 4ZZ 0.15662 0.08195 0.05112 0.07899 -0.01064 153 4XY 0.15598 0.10251 -0.04299 -0.03627 -0.00283 154 4XZ 0.00345 -0.06636 0.02437 0.05374 -0.06318 155 4YZ 0.02730 0.13402 0.01829 0.07647 -0.10187 156 14 C 1S -0.05986 -0.07051 0.01177 0.00799 0.00473 157 2S -0.54419 -0.58434 -0.00354 0.10137 -0.05522 158 2PX -0.05693 -0.10000 -0.02163 0.00524 0.08366 159 2PY 0.03925 0.07601 0.01572 0.02119 -0.10721 160 2PZ 0.01287 0.15016 -0.00705 -0.01496 -0.00598 161 3S 2.34590 2.92037 -0.21569 -0.26360 0.28533 162 3PX 0.71698 0.99776 -0.07383 -0.22477 0.71976 163 3PY 0.89560 1.14336 0.03592 0.02741 -1.17030 164 3PZ -0.12496 -0.91428 -0.07895 0.13379 0.47494 165 4XX 0.05973 -0.09711 -0.02809 -0.05912 0.24184 166 4YY 0.12844 0.19130 0.02037 -0.02082 -0.24843 167 4ZZ -0.15660 -0.08197 0.05111 0.07897 0.01085 168 4XY 0.15597 0.10250 0.04301 0.03625 -0.00278 169 4XZ -0.00341 0.06638 0.02437 0.05353 0.06334 170 4YZ 0.02726 0.13403 -0.01831 -0.07626 -0.10210 171 15 C 1S -0.00775 0.01853 -0.00819 -0.00588 0.04422 172 2S 0.04968 0.44312 -0.08165 -0.19387 0.22966 173 2PX 0.04379 0.06037 0.00505 -0.02744 0.03758 174 2PY 0.01183 0.11286 0.00092 -0.02897 0.03409 175 2PZ 0.06971 -0.02376 -0.02355 0.01074 -0.05597 176 3S -0.01851 -1.26282 0.37817 0.41531 -1.39678 177 3PX 0.51139 -0.35023 -0.10595 0.17191 1.24855 178 3PY -0.33573 -0.53543 0.05353 0.10828 0.00774 179 3PZ -0.34653 0.95028 0.03028 -0.23693 0.21359 180 4XX -0.07669 -0.08536 0.02826 0.00623 0.05330 181 4YY -0.02927 0.01470 0.01080 0.00894 0.09445 182 4ZZ 0.08419 -0.01155 -0.03116 0.05607 -0.15492 183 4XY 0.02691 0.02389 0.04833 -0.02142 0.08411 184 4XZ -0.05229 0.09429 0.04240 0.02498 -0.05354 185 4YZ 0.06373 0.09494 0.00032 0.08846 -0.04299 186 16 H 1S 0.04891 0.01045 -0.03185 -0.02121 -0.09687 187 2S 0.08301 0.07841 0.00340 -0.00855 -0.07832 188 3PX 0.21617 0.06277 0.16626 -0.19154 0.25932 189 3PY -0.02346 0.02407 -0.00585 0.01474 0.08379 190 3PZ -0.22535 0.17477 -0.01782 0.32195 0.20959 191 17 H 1S 0.06701 -0.11093 0.02578 -0.00556 -0.13518 192 2S -0.04851 0.15470 0.03173 -0.02704 0.01295 193 3PX 0.14341 0.05460 0.64400 -0.01840 0.15241 194 3PY -0.06282 -0.10119 0.01215 0.22672 0.13559 195 3PZ 0.10183 -0.12718 -0.02740 -0.12127 -0.24416 196 18 H 1S -0.06701 0.11095 0.02578 -0.00590 0.13515 197 2S 0.04851 -0.15472 0.03166 -0.02716 -0.01301 198 3PX -0.14350 -0.05461 0.64398 -0.01801 -0.15247 199 3PY -0.06280 -0.10124 -0.01215 -0.22706 0.13508 200 3PZ -0.10182 0.12715 -0.02738 -0.12185 0.24390 201 19 H 1S -0.04889 -0.01044 -0.03181 -0.02145 0.09683 202 2S -0.08297 -0.07839 0.00347 -0.00867 0.07830 203 3PX -0.21626 -0.06279 0.16625 -0.19084 -0.25986 204 3PY -0.02348 0.02408 0.00585 -0.01497 0.08377 205 3PZ 0.22532 -0.17480 -0.01780 0.32246 -0.20880 206 20 H 1S -0.11251 0.07583 0.03709 -0.02522 -0.09853 207 2S 0.27895 0.30300 -0.01481 -0.04795 0.03482 208 3PX 0.13432 0.06815 -0.03379 0.02366 -0.03381 209 3PY -0.05502 -0.10890 0.07230 -0.06604 0.27031 210 3PZ 0.13945 0.23983 -0.01149 -0.01731 0.00616 211 21 H 1S -0.13288 -0.38799 -0.01198 0.04148 0.03413 212 2S -0.17182 -0.28899 0.00631 0.06712 -0.08154 213 3PX -0.18398 -0.09035 0.06240 0.07744 -0.13619 214 3PY -0.04144 -0.11318 -0.06969 -0.03836 0.17285 215 3PZ -0.03663 0.12988 0.03501 0.00914 -0.08455 216 22 H 1S 0.11252 -0.07583 0.03710 -0.02547 0.09848 217 2S -0.27894 -0.30301 -0.01485 -0.04783 -0.03494 218 3PX -0.13435 -0.06814 -0.03381 0.02359 0.03387 219 3PY -0.05501 -0.10884 -0.07230 0.06538 0.27047 220 3PZ -0.13943 -0.23983 -0.01152 -0.01725 -0.00619 221 23 H 1S 0.13287 0.38800 -0.01196 0.04148 -0.03403 222 2S 0.17181 0.28900 0.00634 0.06687 0.08171 223 3PX 0.18399 0.09030 0.06242 0.07708 0.13646 224 3PY -0.04139 -0.11320 0.06967 0.03788 0.17299 225 3PZ 0.03665 -0.12992 0.03501 0.00894 0.08461 171 172 173 174 175 V V V V V Eigenvalues -- 2.47515 2.48841 2.48948 2.52981 2.55291 1 1 C 1S 0.00516 0.00029 -0.01689 -0.00829 0.00569 2 2S 0.04887 0.07837 -0.26621 -0.27403 0.21671 3 2PX -0.05870 -0.02051 -0.16775 -0.25065 -0.03817 4 2PY 0.04994 -0.07013 0.04413 -0.02439 0.10386 5 2PZ 0.02333 0.06405 0.05608 0.02692 0.07131 6 3S -0.08201 -0.54815 1.62054 1.82663 -0.11988 7 3PX -0.28039 -0.38124 -0.75989 -1.02662 -0.14966 8 3PY -0.12793 0.45755 0.32452 -0.31448 -0.40973 9 3PZ -0.15413 -0.13948 -0.00223 1.08850 -0.27247 10 4XX -0.07943 -0.00944 -0.07775 0.11033 -0.12493 11 4YY 0.05347 -0.09759 0.07253 -0.20925 0.05688 12 4ZZ -0.01290 0.12996 0.03188 0.10842 -0.04756 13 4XY 0.03415 -0.02513 -0.08156 0.14630 0.03015 14 4XZ -0.00608 -0.06734 -0.13348 -0.20615 -0.08423 15 4YZ 0.02865 -0.15066 0.13987 0.10340 0.05226 16 2 O 1S -0.01979 -0.00729 -0.02639 0.00827 -0.02078 17 2S -0.16560 -0.31065 -0.23923 -0.02273 -0.35113 18 2PX -0.02755 0.04220 -0.04450 0.06471 -0.06358 19 2PY -0.03779 -0.01742 -0.03338 -0.00936 -0.05565 20 2PZ 0.01592 -0.00656 0.00502 0.05397 0.01960 21 3S 0.71320 0.98866 0.87438 -0.24661 1.11036 22 3PX -0.05226 -0.39417 0.11240 -0.25821 0.20742 23 3PY 0.30132 0.14082 0.29193 0.01842 0.56447 24 3PZ -0.06213 -0.11703 0.05464 -0.30913 -0.10347 25 4XX -0.05109 -0.16437 -0.00667 0.13466 0.08636 26 4YY 0.02497 0.22743 0.02502 -0.02731 0.14990 27 4ZZ -0.09645 -0.13288 -0.17693 -0.01092 -0.33122 28 4XY -0.07190 -0.04586 -0.02828 -0.11868 0.25204 29 4XZ 0.06174 -0.14945 0.19891 0.06342 -0.02590 30 4YZ -0.01878 -0.03134 0.06983 -0.02964 -0.18523 31 3 C 1S 0.00559 0.00142 0.00000 0.00000 0.02365 32 2S 0.00816 0.00472 -0.00001 0.00001 -0.20866 33 2PX 0.03378 0.05454 0.00004 -0.00002 0.13515 34 2PY 0.00001 -0.00013 0.21820 -0.10283 0.00114 35 2PZ 0.07471 0.11865 0.00008 -0.00003 0.25102 36 3S -0.45931 0.01999 0.00006 0.00013 -0.88398 37 3PX 0.17477 0.50149 0.00033 -0.00002 -0.36129 38 3PY 0.00004 -0.00033 0.50497 -0.48443 0.00252 39 3PZ 0.15180 0.17232 0.00010 -0.00009 1.02440 40 4XX -0.01271 -0.16235 -0.00013 -0.00003 0.35034 41 4YY 0.03574 0.38886 0.00026 0.00000 -0.00214 42 4ZZ -0.02703 -0.20391 -0.00011 0.00003 -0.28717 43 4XY 0.00001 0.00008 -0.11520 -0.19087 -0.00061 44 4XZ -0.04454 -0.12523 -0.00007 0.00001 -0.10806 45 4YZ 0.00000 0.00004 -0.02015 0.04185 0.00034 46 4 C 1S 0.00516 0.00026 0.01689 0.00829 0.00555 47 2S 0.04892 0.07799 0.26632 0.27397 0.21635 48 2PX -0.05876 -0.02067 0.16775 0.25069 -0.03690 49 2PY -0.04994 0.07007 0.04422 -0.02441 -0.10361 50 2PZ 0.02334 0.06415 -0.05600 -0.02694 0.07109 51 3S -0.08212 -0.54586 -1.62141 -1.82700 -0.12111 52 3PX -0.28049 -0.38213 0.75945 1.02668 -0.15384 53 3PY 0.12805 -0.45830 0.32398 -0.31447 0.41392 54 3PZ -0.15413 -0.13955 0.00207 -1.08859 -0.27332 55 4XX -0.07944 -0.00954 0.07773 -0.11031 -0.12453 56 4YY 0.05344 -0.09747 -0.07266 0.20923 0.05706 57 4ZZ -0.01287 0.12999 -0.03171 -0.10839 -0.04791 58 4XY -0.03420 0.02529 -0.08156 0.14629 -0.03027 59 4XZ -0.00611 -0.06746 0.13341 0.20617 -0.08415 60 4YZ -0.02864 0.15042 0.14006 0.10343 -0.05184 61 5 H 1S 0.02406 0.09504 0.00005 -0.00001 0.00851 62 2S 0.00094 -0.20317 -0.00010 0.00003 -0.54702 63 3PX -0.05871 -0.17164 -0.00014 -0.00002 0.25122 64 3PY -0.00002 0.00017 -0.26698 0.19412 -0.00167 65 3PZ 0.02189 0.11526 0.00005 -0.00001 0.19653 66 6 H 1S 0.02044 -0.03400 -0.00002 0.00000 0.06121 67 2S 0.00794 -0.21855 -0.00016 -0.00003 0.54600 68 3PX -0.02421 0.00602 0.00002 0.00002 -0.22605 69 3PY -0.00004 0.00011 -0.14682 0.42886 -0.00087 70 3PZ -0.04694 -0.16219 -0.00009 0.00005 -0.44766 71 7 O 1S -0.01979 -0.00732 0.02638 -0.00827 -0.02059 72 2S -0.16559 -0.31092 0.23887 0.02283 -0.34857 73 2PX -0.02755 0.04215 0.04455 -0.06471 -0.06372 74 2PY 0.03779 0.01744 -0.03334 -0.00935 0.05558 75 2PZ 0.01593 -0.00655 -0.00503 -0.05397 0.01981 76 3S 0.71320 0.98968 -0.87319 0.24640 1.10387 77 3PX -0.05233 -0.39402 -0.11289 0.25819 0.20704 78 3PY -0.30133 -0.14108 0.29175 0.01847 -0.56304 79 3PZ -0.06223 -0.11695 -0.05477 0.30910 -0.10540 80 4XX -0.05106 -0.16440 0.00642 -0.13468 0.08602 81 4YY 0.02495 0.22746 -0.02473 0.02729 0.15034 82 4ZZ -0.09646 -0.13306 0.17680 0.01097 -0.32993 83 4XY 0.07193 0.04588 -0.02816 -0.11859 -0.25123 84 4XZ 0.06179 -0.14924 -0.19909 -0.06339 -0.02744 85 4YZ 0.01880 0.03129 0.06983 -0.02965 0.18658 86 8 H 1S -0.02704 0.03036 0.15733 0.03046 -0.06452 87 2S -0.05367 0.06434 0.04549 -0.19482 -0.08296 88 3PX 0.08871 0.12833 0.02162 -0.08547 -0.04398 89 3PY -0.08683 0.47375 0.02843 0.11603 -0.24648 90 3PZ -0.00461 0.18709 -0.05630 -0.02711 -0.00882 91 9 H 1S -0.02704 0.03058 -0.15728 -0.03045 -0.06419 92 2S -0.05366 0.06435 -0.04540 0.19483 -0.08200 93 3PX 0.08872 0.12833 -0.02140 0.08549 -0.04496 94 3PY 0.08683 -0.47381 0.02791 0.11602 0.24604 95 3PZ -0.00462 0.18697 0.05650 0.02713 -0.00787 96 10 C 1S -0.01334 -0.01739 -0.04814 -0.00978 0.00004 97 2S -0.22922 -0.25794 -0.07759 -0.00872 -0.13687 98 2PX -0.02086 -0.00521 -0.00141 -0.01751 -0.00960 99 2PY -0.07221 -0.08746 0.36242 -0.01245 -0.01829 100 2PZ 0.05416 0.01778 -0.11003 -0.04122 0.06593 101 3S 0.22058 0.48587 3.50131 1.83135 -0.04201 102 3PX -0.04080 0.07480 -0.06125 -0.12369 0.07294 103 3PY 0.08048 0.12460 2.25076 0.79991 -0.02720 104 3PZ -0.28472 -0.38673 -0.41224 -0.89516 0.03306 105 4XX -0.07073 -0.06900 -0.37605 -0.03387 0.01425 106 4YY 0.16956 0.05262 0.41835 -0.01815 0.10387 107 4ZZ -0.10535 0.06032 -0.07037 0.04984 -0.09156 108 4XY 0.04074 -0.05049 0.10808 -0.21756 -0.00283 109 4XZ 0.00310 0.08089 0.16233 -0.20747 -0.02211 110 4YZ -0.03877 0.03602 -0.05714 0.08405 -0.03259 111 11 C 1S -0.01334 -0.01744 0.04812 0.00979 0.00025 112 2S -0.22928 -0.25803 0.07731 0.00877 -0.13624 113 2PX -0.02085 -0.00521 0.00143 0.01751 -0.00947 114 2PY 0.07222 0.08708 0.36250 -0.01248 0.01757 115 2PZ 0.05416 0.01767 0.11007 0.04122 0.06737 116 3S 0.22108 0.48968 -3.50075 -1.83148 -0.05333 117 3PX -0.04085 0.07478 0.06150 0.12371 0.07425 118 3PY -0.08061 -0.12699 2.25060 0.79983 0.02391 119 3PZ -0.28508 -0.38716 0.41189 0.89523 0.04601 120 4XX -0.07073 -0.06939 0.37599 0.03386 0.01488 121 4YY 0.16955 0.05306 -0.41832 0.01814 0.10533 122 4ZZ -0.10533 0.06025 0.07045 -0.04983 -0.09281 123 4XY -0.04073 0.05035 0.10804 -0.21758 0.00133 124 4XZ 0.00315 0.08106 -0.16229 0.20743 -0.02167 125 4YZ 0.03877 -0.03596 -0.05718 0.08405 0.03266 126 12 C 1S 0.00522 -0.00829 -0.05256 -0.10502 -0.00611 127 2S 0.15580 0.04449 -0.80212 -1.13620 -0.03090 128 2PX -0.02687 -0.06591 0.03569 0.01099 0.02279 129 2PY -0.02031 -0.02603 0.08872 0.16657 0.04409 130 2PZ -0.02941 -0.06822 0.09528 0.01136 -0.00537 131 3S -0.48839 0.15915 2.77402 4.72771 0.05124 132 3PX 0.24472 -0.27140 -0.53841 0.44099 -0.13571 133 3PY 0.14554 0.40714 -1.74293 -1.92290 -0.41702 134 3PZ 0.21759 -0.34466 -0.88039 -0.97437 0.22607 135 4XX -0.07187 0.02633 0.09514 0.16942 -0.01443 136 4YY 0.02067 -0.02133 0.10022 -0.00811 0.01065 137 4ZZ -0.00081 -0.06516 -0.09291 0.00222 0.03531 138 4XY 0.05576 0.09136 -0.00259 -0.03602 -0.12677 139 4XZ 0.00416 0.15113 -0.04078 0.14821 0.09238 140 4YZ 0.13241 0.07043 -0.01499 0.09536 0.01382 141 13 C 1S -0.00301 0.02361 0.00544 0.03490 0.00631 142 2S 0.08065 0.21331 0.15248 0.18766 -0.03893 143 2PX 0.03443 0.03116 -0.14797 -0.14082 -0.02829 144 2PY 0.02556 -0.07449 -0.04100 -0.01899 -0.02094 145 2PZ 0.04786 -0.00564 -0.06532 -0.15728 0.01256 146 3S 0.13927 -0.63530 -1.49323 -2.07259 -0.02763 147 3PX -0.01686 -0.34048 -0.69080 -1.23015 0.00397 148 3PY -0.09118 -0.14758 -0.26249 -0.01309 0.14306 149 3PZ -0.08802 -0.02870 -0.47176 0.47448 -0.08436 150 4XX 0.05988 -0.12588 -0.11876 -0.12904 -0.07295 151 4YY -0.09138 0.01209 0.16168 0.02073 0.05482 152 4ZZ 0.00985 0.04887 -0.05478 0.11353 0.05612 153 4XY 0.03613 -0.11937 0.09412 0.05407 -0.00563 154 4XZ 0.09527 -0.05024 -0.06644 -0.14624 -0.04479 155 4YZ 0.05474 -0.00563 0.14084 0.00907 0.03884 156 14 C 1S -0.00300 0.02360 -0.00541 -0.03491 0.00616 157 2S 0.08072 0.21337 -0.15221 -0.18768 -0.04003 158 2PX 0.03439 0.03098 0.14802 0.14085 -0.02775 159 2PY -0.02555 0.07452 -0.04093 -0.01904 0.02134 160 2PZ 0.04784 -0.00568 0.06530 0.15727 0.01266 161 3S 0.13871 -0.63661 1.49252 2.07281 -0.01823 162 3PX -0.01720 -0.34085 0.69039 1.23023 0.00477 163 3PY 0.09132 0.14782 -0.26239 -0.01317 -0.13628 164 3PZ -0.08806 -0.02944 0.47176 -0.47443 -0.08827 165 4XX 0.05981 -0.12594 0.11865 0.12913 -0.07311 166 4YY -0.09133 0.01222 -0.16170 -0.02077 0.05542 167 4ZZ 0.00986 0.04881 0.05483 -0.11358 0.05551 168 4XY -0.03617 0.11930 0.09420 0.05400 0.00727 169 4XZ 0.09523 -0.05029 0.06641 0.14626 -0.04511 170 4YZ -0.05474 0.00546 0.14083 0.00908 -0.04032 171 15 C 1S 0.00519 -0.00834 0.05255 0.10502 -0.00593 172 2S 0.15559 0.04362 0.80213 1.13620 -0.02540 173 2PX -0.02687 -0.06584 -0.03575 -0.01095 0.02298 174 2PY 0.02028 0.02595 0.08877 0.16659 -0.04329 175 2PZ -0.02940 -0.06812 -0.09534 -0.01135 -0.00607 176 3S -0.48739 0.16190 -2.77366 -4.72745 0.03664 177 3PX 0.24446 -0.27194 0.53810 -0.44077 -0.13716 178 3PY -0.14520 -0.40517 -1.74347 -1.92298 0.40684 179 3PZ 0.21748 -0.34545 0.87981 0.97429 0.21717 180 4XX -0.07185 0.02645 -0.09514 -0.16944 -0.01298 181 4YY 0.02067 -0.02119 -0.10022 0.00812 0.00959 182 4ZZ -0.00081 -0.06528 0.09286 -0.00218 0.03328 183 4XY -0.05576 -0.09133 -0.00271 -0.03605 0.12629 184 4XZ 0.00417 0.15104 0.04090 -0.14832 0.09118 185 4YZ -0.13242 -0.07043 -0.01508 0.09540 -0.01513 186 16 H 1S -0.01595 -0.09489 0.03434 -0.07340 0.06308 187 2S 0.03087 -0.11130 0.42154 0.32961 0.12994 188 3PX -0.30915 0.14893 0.14074 -0.14710 0.19255 189 3PY -0.00360 -0.00683 -0.07103 0.08630 0.03984 190 3PZ -0.32969 -0.01195 0.06808 0.11557 -0.08271 191 17 H 1S 0.01574 -0.00142 0.05201 -0.08768 -0.01075 192 2S 0.09298 0.12703 -0.40029 -0.23419 -0.03283 193 3PX 0.04791 -0.15968 0.09600 -0.13492 -0.01653 194 3PY -0.28194 -0.02400 -0.17362 -0.04602 -0.10382 195 3PZ 0.18857 0.04711 0.27857 -0.00140 0.09911 196 18 H 1S 0.01572 -0.00135 -0.05201 0.08769 -0.01035 197 2S 0.09289 0.12661 0.40044 0.23420 -0.03011 198 3PX 0.04798 -0.15958 -0.09613 0.13496 -0.01652 199 3PY 0.28191 0.02422 -0.17359 -0.04605 0.10592 200 3PZ 0.18856 0.04742 -0.27855 0.00137 0.09943 201 19 H 1S -0.01597 -0.09483 -0.03446 0.07338 0.06289 202 2S 0.03094 -0.11084 -0.42168 -0.32963 0.12748 203 3PX -0.30908 0.14906 -0.14065 0.14696 0.19282 204 3PY 0.00361 0.00692 -0.07100 0.08630 -0.04002 205 3PZ -0.32969 -0.01191 -0.06807 -0.11559 -0.08226 206 20 H 1S 0.01816 0.01789 -0.07989 0.07687 -0.00645 207 2S 0.01209 -0.02302 -0.06369 0.18606 0.00968 208 3PX 0.13324 0.06029 -0.02331 -0.02683 -0.11173 209 3PY -0.19748 -0.00812 0.07819 0.21366 0.15622 210 3PZ 0.10997 -0.04195 -0.09213 0.10849 -0.05504 211 21 H 1S -0.00268 0.05935 -0.08079 -0.19507 -0.01489 212 2S -0.04404 0.04481 0.07350 -0.36811 -0.05610 213 3PX 0.18712 0.06884 0.00433 -0.16108 -0.05736 214 3PY -0.29857 -0.01799 0.15919 0.06929 0.03452 215 3PZ 0.10802 0.06111 0.02991 0.01964 0.00759 216 22 H 1S 0.01814 0.01778 0.07991 -0.07688 -0.00601 217 2S 0.01214 -0.02322 0.06365 -0.18605 0.00745 218 3PX 0.13327 0.06026 0.02340 0.02691 -0.11321 219 3PY 0.19740 0.00808 0.07823 0.21376 -0.15568 220 3PZ 0.11000 -0.04211 0.09209 -0.10845 -0.05601 221 23 H 1S -0.00272 0.05933 0.08087 0.19507 -0.01454 222 2S -0.04411 0.04501 -0.07344 0.36811 -0.05361 223 3PX 0.18708 0.06892 -0.00424 0.16108 -0.05705 224 3PY 0.29850 0.01782 0.15921 0.06929 -0.03642 225 3PZ 0.10802 0.06113 -0.02986 -0.01966 0.00719 176 177 178 179 180 V V V V V Eigenvalues -- 2.55311 2.58018 2.59800 2.60374 2.62419 1 1 C 1S -0.01628 0.00148 0.01489 0.09000 0.01217 2 2S -0.04332 0.17790 0.42390 0.96737 0.06716 3 2PX 0.14405 -0.01946 -0.11051 0.10475 0.17131 4 2PY -0.03072 0.03780 -0.06573 -0.11827 -0.00577 5 2PZ -0.02492 0.03388 0.09608 0.06309 0.04696 6 3S -0.13104 -0.46912 -0.66431 -4.32562 -0.56344 7 3PX -0.54794 0.09183 -0.76616 0.44223 0.12394 8 3PY -0.53130 0.19543 -0.25743 -1.74887 0.31113 9 3PZ -0.09396 -0.22991 -0.92228 -1.04978 0.01722 10 4XX 0.04997 0.11231 0.04133 0.13145 -0.00194 11 4YY 0.01572 -0.11161 -0.11895 -0.38551 -0.06667 12 4ZZ -0.03802 -0.09205 -0.04603 0.10158 0.08285 13 4XY 0.01911 -0.00012 -0.19276 -0.06841 -0.02599 14 4XZ 0.00225 -0.17656 -0.03278 0.20094 0.29940 15 4YZ -0.05068 0.08228 -0.17498 -0.11401 -0.06518 16 2 O 1S 0.02269 0.00383 0.01353 0.00684 0.02832 17 2S 0.30680 0.07296 -0.01080 -0.04482 0.52890 18 2PX -0.01452 -0.01357 0.07857 -0.00972 -0.01753 19 2PY 0.00723 0.02615 0.00473 -0.04037 0.02823 20 2PZ 0.02709 0.02109 0.04104 -0.03612 0.07931 21 3S -0.78025 -0.26024 0.13479 0.37234 -1.57412 22 3PX -0.05895 -0.02849 -0.57575 -0.07861 0.04991 23 3PY -0.16523 -0.23531 -0.10858 0.09676 -0.73023 24 3PZ -0.24134 -0.13944 -0.23234 0.11887 -0.53495 25 4XX -0.03598 0.26364 0.05454 -0.05821 -0.00978 26 4YY 0.05695 -0.08155 0.02873 -0.08771 -0.09413 27 4ZZ 0.14902 -0.15906 0.00189 0.10819 0.19265 28 4XY -0.10537 0.15079 -0.24056 0.02092 0.02516 29 4XZ -0.18333 -0.07857 -0.24406 -0.12330 -0.05999 30 4YZ -0.16227 -0.07882 -0.14703 -0.06537 -0.42781 31 3 C 1S 0.00010 -0.01177 0.00000 0.00001 -0.06362 32 2S -0.00084 -0.13960 0.00001 0.00000 0.14962 33 2PX 0.00055 0.00443 0.00000 0.00002 -0.27939 34 2PY -0.28464 -0.00001 -0.31165 -0.03487 -0.00005 35 2PZ 0.00101 -0.05073 -0.00002 0.00001 -0.18306 36 3S -0.00361 0.65064 -0.00006 -0.00022 2.00758 37 3PX -0.00146 -0.74969 0.00008 0.00014 -1.08143 38 3PY -0.64305 -0.00002 -0.66550 0.10016 -0.00012 39 3PZ 0.00412 0.29924 -0.00014 -0.00008 0.23277 40 4XX 0.00142 0.20857 -0.00003 -0.00002 0.04961 41 4YY -0.00001 -0.02317 -0.00002 -0.00005 0.25664 42 4ZZ -0.00117 -0.13419 0.00005 0.00007 -0.32170 43 4XY 0.14316 0.00001 0.03934 0.27492 0.00005 44 4XZ -0.00044 0.02901 0.00000 -0.00001 0.20382 45 4YZ -0.07977 0.00004 0.04177 0.12199 0.00003 46 4 C 1S 0.01633 0.00146 -0.01490 -0.09000 0.01215 47 2S 0.04508 0.17761 -0.42403 -0.96747 0.06718 48 2PX -0.14435 -0.01948 0.11052 -0.10480 0.17129 49 2PY -0.03157 -0.03785 -0.06569 -0.11825 0.00573 50 2PZ 0.02550 0.03383 -0.09612 -0.06310 0.04692 51 3S 0.13002 -0.46797 0.66470 4.32600 -0.56303 52 3PX 0.54673 0.09192 0.76617 -0.44233 0.12453 53 3PY -0.52803 -0.19595 -0.25743 -1.74889 -0.31126 54 3PZ 0.09172 -0.22950 0.92244 1.04974 0.01726 55 4XX -0.05098 0.11226 -0.04130 -0.13145 -0.00202 56 4YY -0.01526 -0.11147 0.11898 0.38555 -0.06656 57 4ZZ 0.03761 -0.09208 0.04601 -0.10158 0.08278 58 4XY 0.01889 0.00011 -0.19279 -0.06840 0.02574 59 4XZ -0.00294 -0.17657 0.03275 -0.20099 0.29936 60 4YZ -0.05113 -0.08228 -0.17495 -0.11395 0.06519 61 5 H 1S 0.00004 -0.09811 0.00001 0.00002 -0.17407 62 2S -0.00221 -0.28531 0.00008 0.00010 -0.49317 63 3PX 0.00103 0.29568 -0.00003 -0.00004 0.21117 64 3PY 0.41410 -0.00002 0.34564 -0.10780 0.00004 65 3PZ 0.00081 0.04627 -0.00001 -0.00004 0.17978 66 6 H 1S 0.00025 0.01682 0.00000 0.00000 0.02304 67 2S 0.00221 0.33133 -0.00006 -0.00005 0.27651 68 3PX -0.00091 -0.03643 0.00002 0.00002 -0.11374 69 3PY 0.23003 0.00000 0.26352 -0.25258 0.00002 70 3PZ -0.00180 -0.14671 0.00007 0.00004 -0.21150 71 7 O 1S -0.02286 0.00383 -0.01353 -0.00685 0.02831 72 2S -0.30966 0.07299 0.01085 0.04475 0.52897 73 2PX 0.01401 -0.01357 -0.07857 0.00972 -0.01757 74 2PY 0.00768 -0.02616 0.00473 -0.04037 -0.02825 75 2PZ -0.02693 0.02109 -0.04106 0.03610 0.07928 76 3S 0.78928 -0.26045 -0.13498 -0.37213 -1.57431 77 3PX 0.06061 -0.02838 0.57581 0.07862 0.05012 78 3PY -0.16982 0.23535 -0.10860 0.09665 0.73025 79 3PZ 0.24049 -0.13944 0.23243 -0.11874 -0.53471 80 4XX 0.03669 0.26363 -0.05459 0.05820 -0.00975 81 4YY -0.05572 -0.08152 -0.02871 0.08771 -0.09421 82 4ZZ -0.15174 -0.15907 -0.00184 -0.10819 0.19267 83 4XY -0.10744 -0.15081 -0.24056 0.02093 -0.02524 84 4XZ 0.18309 -0.07851 0.24404 0.12336 -0.05992 85 4YZ -0.16077 0.07882 -0.14710 -0.06545 0.42766 86 8 H 1S 0.04012 0.04389 0.04242 -0.10913 0.05633 87 2S 0.11871 -0.03855 0.39943 0.20323 0.13044 88 3PX -0.12211 -0.15432 -0.10003 -0.01564 0.15835 89 3PY 0.05460 0.06872 -0.13363 0.02076 0.16265 90 3PZ 0.11279 0.06859 0.02122 -0.01219 0.13430 91 9 H 1S -0.04064 0.04389 -0.04243 0.10911 0.05630 92 2S -0.11937 -0.03867 -0.39944 -0.20323 0.13047 93 3PX 0.12175 -0.15432 0.10006 0.01561 0.15851 94 3PY 0.05662 -0.06868 -0.13359 0.02079 -0.16264 95 3PZ -0.11284 0.06859 -0.02130 0.01217 0.13431 96 10 C 1S 0.02407 0.00597 -0.05198 -0.00272 0.01691 97 2S 0.06961 0.16586 -0.51903 -0.36305 0.27418 98 2PX 0.01659 0.00513 0.00191 0.00250 0.01442 99 2PY 0.09775 0.04614 0.17241 0.09500 0.07163 100 2PZ 0.17460 -0.03086 -0.10003 0.13080 -0.00425 101 3S -1.24714 -0.40411 3.67465 0.09284 -0.45578 102 3PX 0.15536 -0.04049 -0.04139 0.12566 -0.12617 103 3PY 0.48978 0.15457 1.62625 0.94317 -0.10506 104 3PZ 1.54944 0.14133 -1.96671 0.47775 0.36168 105 4XX 0.06728 0.04063 -0.19336 0.03197 0.06577 106 4YY 0.19089 -0.16832 0.14312 0.09454 -0.02412 107 4ZZ -0.15438 0.12569 0.07915 -0.03479 -0.11215 108 4XY 0.18645 0.03399 0.13985 -0.17300 0.01888 109 4XZ 0.04948 0.01877 0.06733 -0.04264 -0.03541 110 4YZ -0.00878 0.02672 -0.14907 -0.14290 -0.04589 111 11 C 1S -0.02407 0.00598 0.05198 0.00272 0.01689 112 2S -0.07074 0.16602 0.51902 0.36300 0.27420 113 2PX -0.01666 0.00512 -0.00190 -0.00250 0.01443 114 2PY 0.09791 -0.04609 0.17242 0.09502 -0.07179 115 2PZ -0.17405 -0.03089 0.10002 -0.13079 -0.00424 116 3S 1.24682 -0.40467 -3.67452 -0.09274 -0.45511 117 3PX -0.15472 -0.04053 0.04151 -0.12557 -0.12625 118 3PY 0.49008 -0.15409 1.62619 0.94322 0.10451 119 3PZ -1.54913 0.14145 1.96671 -0.47777 0.36165 120 4XX -0.06714 0.04064 0.19335 -0.03201 0.06560 121 4YY -0.19006 -0.16837 -0.14310 -0.09446 -0.02387 122 4ZZ 0.15364 0.12570 -0.07918 0.03476 -0.11219 123 4XY 0.18646 -0.03404 0.13982 -0.17302 -0.01907 124 4XZ -0.04965 0.01871 -0.06731 0.04262 -0.03555 125 4YZ -0.00853 -0.02679 -0.14907 -0.14290 0.04586 126 12 C 1S 0.01907 -0.02594 -0.01134 0.05823 -0.01464 127 2S 0.63778 -0.17769 -0.53624 0.73167 -0.13969 128 2PX 0.02465 -0.03084 0.02376 -0.13061 0.03027 129 2PY -0.09235 0.04819 0.07710 -0.08707 -0.04439 130 2PZ -0.08100 -0.00574 0.19298 0.08677 0.04396 131 3S -1.64778 1.24463 1.53171 -2.77636 0.56056 132 3PX -0.17582 -0.01038 0.13396 -0.19641 0.66640 133 3PY 1.16526 0.10780 -1.31482 1.31415 -0.14570 134 3PZ -1.13896 -0.06832 0.08995 -0.68928 0.03679 135 4XX 0.17835 0.14136 -0.14566 -0.09520 -0.05598 136 4YY -0.12628 -0.09301 0.12607 0.05591 0.01314 137 4ZZ -0.24849 -0.11479 0.19376 -0.12354 0.07969 138 4XY 0.06138 0.00917 -0.00941 0.15312 0.08944 139 4XZ -0.14771 0.09812 -0.17959 0.10698 -0.23067 140 4YZ 0.16003 -0.10387 -0.14680 0.10827 -0.11790 141 13 C 1S -0.01701 0.01518 -0.02721 -0.02668 -0.01967 142 2S -0.12658 0.03181 -0.17579 -0.09857 -0.01315 143 2PX 0.06233 -0.01734 -0.08306 0.09753 0.02624 144 2PY -0.04810 -0.03772 0.01571 -0.03036 0.05562 145 2PZ 0.00437 -0.04160 -0.05416 -0.00845 -0.03832 146 3S 1.07754 -0.54273 0.08073 1.59719 0.43621 147 3PX 0.04347 -0.20988 0.08396 -0.77545 0.09064 148 3PY -0.82694 -0.32602 0.23711 -0.71276 0.15570 149 3PZ -0.45386 -0.10068 0.52300 0.79052 0.23547 150 4XX -0.02292 0.17905 -0.00120 -0.03876 -0.00214 151 4YY 0.07563 -0.11729 0.10305 0.10192 0.00371 152 4ZZ -0.07271 -0.04648 -0.04928 -0.08789 -0.01514 153 4XY -0.19286 -0.07293 0.08530 0.11138 0.10011 154 4XZ -0.04193 0.04160 0.08612 0.12590 0.00504 155 4YZ 0.18781 -0.09608 -0.04524 -0.02480 0.02973 156 14 C 1S 0.01707 0.01519 0.02721 0.02668 -0.01965 157 2S 0.12628 0.03188 0.17579 0.09854 -0.01294 158 2PX -0.06256 -0.01734 0.08307 -0.09753 0.02630 159 2PY -0.04791 0.03771 0.01571 -0.03037 -0.05563 160 2PZ -0.00428 -0.04160 0.05417 0.00846 -0.03839 161 3S -1.07786 -0.54312 -0.08076 -1.59707 0.43543 162 3PX -0.04356 -0.20979 -0.08395 0.77543 0.09023 163 3PY -0.82805 0.32588 0.23715 -0.71285 -0.15594 164 3PZ 0.45312 -0.10088 -0.52300 -0.79054 0.23589 165 4XX 0.02226 0.17909 0.00119 0.03876 -0.00217 166 4YY -0.07515 -0.11737 -0.10306 -0.10191 0.00364 167 4ZZ 0.07319 -0.04645 0.04929 0.08790 -0.01510 168 4XY -0.19280 0.07291 0.08530 0.11136 -0.10013 169 4XZ 0.04156 0.04157 -0.08612 -0.12589 0.00497 170 4YZ 0.18748 0.09606 -0.04524 -0.02482 -0.02976 171 15 C 1S -0.01913 -0.02595 0.01134 -0.05823 -0.01465 172 2S -0.63795 -0.17782 0.53627 -0.73165 -0.13963 173 2PX -0.02446 -0.03082 -0.02377 0.13058 0.03024 174 2PY -0.09271 -0.04819 0.07712 -0.08709 0.04439 175 2PZ 0.08094 -0.00580 -0.19298 -0.08675 0.04401 176 3S 1.64820 1.24506 -1.53201 2.77584 0.56055 177 3PX 0.17469 -0.01032 -0.13419 0.19642 0.66640 178 3PY 1.16849 -0.10764 -1.31484 1.31411 0.14572 179 3PZ 1.14072 -0.06814 -0.09009 0.68940 0.03655 180 4XX -0.17845 0.14141 0.14567 0.09517 -0.05595 181 4YY 0.12632 -0.09304 -0.12605 -0.05591 0.01304 182 4ZZ 0.24878 -0.11477 -0.19379 0.12359 0.07972 183 4XY 0.06237 -0.00918 -0.00944 0.15313 -0.08950 184 4XZ 0.14851 0.09814 0.17961 -0.10697 -0.23064 185 4YZ 0.15990 0.10388 -0.14682 0.10825 0.11800 186 16 H 1S -0.02183 -0.11016 0.06985 -0.04101 -0.02015 187 2S -0.28287 -0.15407 0.35945 -0.10313 0.00202 188 3PX 0.02569 -0.01600 -0.02082 -0.15319 -0.29366 189 3PY 0.02081 0.05533 -0.04448 -0.04537 -0.02502 190 3PZ 0.06457 0.09548 0.10593 -0.01068 0.07636 191 17 H 1S 0.04742 0.02559 -0.06940 0.03614 -0.00058 192 2S 0.31335 0.04681 -0.78314 -0.12516 -0.10447 193 3PX -0.00719 0.04003 0.01992 0.11725 0.09320 194 3PY -0.26131 0.21742 0.18196 -0.07218 -0.01387 195 3PZ 0.04593 -0.16746 0.14403 0.11771 -0.00117 196 18 H 1S -0.04751 0.02559 0.06940 -0.03615 -0.00059 197 2S -0.31360 0.04694 0.78315 0.12516 -0.10453 198 3PX 0.00704 0.03993 -0.01994 -0.11726 0.09296 199 3PY -0.26046 -0.21741 0.18200 -0.07212 0.01388 200 3PZ -0.04513 -0.16752 -0.14401 -0.11769 -0.00117 201 19 H 1S 0.02234 -0.11017 -0.06982 0.04105 -0.02010 202 2S 0.28390 -0.15409 -0.35944 0.10319 0.00195 203 3PX -0.02411 -0.01604 0.02083 0.15320 -0.29379 204 3PY 0.02048 -0.05535 -0.04447 -0.04538 0.02502 205 3PZ -0.06524 0.09548 -0.10591 0.01066 0.07653 206 20 H 1S 0.05754 0.02016 0.03753 0.17023 -0.04079 207 2S -0.26025 0.07794 0.19471 0.54457 -0.07990 208 3PX -0.18114 0.28352 0.17854 -0.08982 -0.05001 209 3PY -0.05672 -0.27134 -0.04344 0.22285 -0.02609 210 3PZ -0.11600 0.13663 0.04465 -0.07198 -0.02062 211 21 H 1S 0.03154 0.04556 -0.03240 -0.07877 -0.01773 212 2S 0.29475 0.04435 -0.16371 -0.16915 0.05012 213 3PX 0.03036 0.16429 -0.00171 -0.36357 -0.06149 214 3PY 0.23891 -0.17624 -0.14858 0.06243 0.08361 215 3PZ -0.04483 0.07639 0.12553 -0.00903 -0.10975 216 22 H 1S -0.05758 0.02013 -0.03753 -0.17023 -0.04073 217 2S 0.26032 0.07782 -0.19472 -0.54458 -0.07980 218 3PX 0.18022 0.28350 -0.17856 0.08978 -0.05003 219 3PY -0.05802 0.27133 -0.04343 0.22278 0.02610 220 3PZ 0.11553 0.13664 -0.04467 0.07198 -0.02050 221 23 H 1S -0.03165 0.04557 0.03240 0.07876 -0.01786 222 2S -0.29518 0.04441 0.16371 0.16913 0.04998 223 3PX -0.03078 0.16436 0.00171 0.36356 -0.06149 224 3PY 0.23863 0.17621 -0.14857 0.06239 -0.08362 225 3PZ 0.04491 0.07639 -0.12552 0.00903 -0.10973 181 182 183 184 185 V V V V V Eigenvalues -- 2.63492 2.64547 2.66928 2.71448 2.72968 1 1 C 1S -0.01726 0.00897 0.05037 -0.03145 0.00560 2 2S -0.13657 -0.38656 0.15642 -0.51592 0.08535 3 2PX -0.07060 -0.07466 -0.07769 0.06443 -0.04818 4 2PY 0.03819 0.00836 0.14521 0.09358 0.09827 5 2PZ -0.03009 -0.01680 -0.01361 -0.04467 0.06931 6 3S 0.92715 0.09836 -1.29517 2.09444 -0.32487 7 3PX 0.33745 -1.07782 0.25133 0.26275 -0.19233 8 3PY 0.68826 0.10951 0.22835 0.94375 -0.05845 9 3PZ 0.43404 0.35200 -0.35386 0.52748 -0.31454 10 4XX -0.05853 0.07584 -0.27690 -0.19732 0.06980 11 4YY 0.06832 -0.10292 0.08084 0.33965 -0.03598 12 4ZZ -0.01229 0.15124 0.15315 0.03584 -0.09807 13 4XY -0.04649 -0.24666 -0.23610 -0.25420 0.00402 14 4XZ 0.09406 -0.07591 -0.04785 0.11924 -0.18244 15 4YZ -0.05577 0.10819 0.03051 -0.10995 0.09285 16 2 O 1S 0.00566 0.00432 -0.02357 0.00339 -0.01217 17 2S -0.02827 -0.27727 -0.47569 0.13898 -0.17320 18 2PX 0.03407 0.06980 0.03084 0.01791 0.00579 19 2PY -0.00767 -0.03397 -0.03749 0.01965 -0.01332 20 2PZ 0.00533 0.05273 -0.00754 0.02986 -0.00820 21 3S -0.20227 0.65402 1.51160 -0.59164 0.60390 22 3PX 0.06785 -0.35292 -0.21778 0.27343 -0.21581 23 3PY -0.03999 0.14050 0.55974 -0.04902 0.15579 24 3PZ -0.02157 -0.29612 0.09460 -0.07044 0.03765 25 4XX 0.01252 0.02402 0.01093 -0.07702 0.10225 26 4YY 0.02413 0.05558 0.11667 0.21138 -0.00783 27 4ZZ -0.01137 -0.03534 -0.21612 -0.09744 -0.15840 28 4XY 0.02165 -0.13665 -0.06453 0.04675 -0.04731 29 4XZ 0.06776 0.06882 0.13539 0.03400 -0.06116 30 4YZ -0.02510 -0.09018 0.11610 -0.15097 0.03713 31 3 C 1S -0.00001 0.00003 0.03741 -0.00001 -0.00030 32 2S 0.00002 -0.00007 -0.09345 0.00003 -0.03012 33 2PX -0.00002 0.00013 0.19044 -0.00006 0.04135 34 2PY 0.01542 -0.02341 -0.00006 -0.01985 -0.00009 35 2PZ -0.00002 0.00009 0.14503 -0.00006 0.04333 36 3S 0.00018 -0.00087 -1.21590 0.00040 -0.13029 37 3PX -0.00007 0.00045 0.55093 -0.00020 0.09818 38 3PY 0.04091 -0.22414 -0.00006 -0.05661 -0.00008 39 3PZ -0.00001 0.00001 0.37359 -0.00006 -0.01715 40 4XX 0.00000 -0.00001 0.03933 -0.00001 0.01005 41 4YY 0.00003 -0.00007 -0.05581 0.00004 0.02731 42 4ZZ -0.00003 0.00009 0.04731 -0.00004 -0.01951 43 4XY 0.06288 -0.02307 0.00008 0.09395 0.00030 44 4XZ 0.00002 -0.00009 -0.11732 0.00005 -0.03816 45 4YZ -0.08165 -0.03264 -0.00008 -0.42204 -0.00027 46 4 C 1S 0.01726 -0.00897 0.05039 0.03143 0.00556 47 2S 0.13659 0.38669 0.15655 0.51583 0.08514 48 2PX 0.07061 0.07452 -0.07774 -0.06438 -0.04851 49 2PY 0.03820 0.00831 -0.14519 0.09373 -0.09815 50 2PZ 0.03009 0.01678 -0.01365 0.04462 0.06921 51 3S -0.92723 -0.09842 -1.29639 -2.09375 -0.32388 52 3PX -0.33743 1.07784 0.25099 -0.26268 -0.19211 53 3PY 0.68824 0.10973 -0.22776 0.94384 0.05820 54 3PZ -0.43400 -0.35216 -0.35382 -0.52707 -0.31518 55 4XX 0.05854 -0.07592 -0.27681 0.19738 0.06981 56 4YY -0.06833 0.10295 0.08064 -0.33962 -0.03629 57 4ZZ 0.01228 -0.15127 0.15318 -0.03588 -0.09782 58 4XY -0.04649 -0.24663 0.23601 -0.25430 -0.00443 59 4XZ -0.09404 0.07564 -0.04793 -0.11910 -0.18307 60 4YZ -0.05577 0.10818 -0.03065 -0.10990 -0.09238 61 5 H 1S -0.00001 0.00007 0.07307 -0.00003 0.02240 62 2S -0.00003 0.00014 -0.01089 -0.00002 0.01836 63 3PX 0.00002 -0.00009 -0.15101 0.00004 0.00628 64 3PY 0.03959 0.09482 0.00009 0.36264 0.00023 65 3PZ 0.00001 -0.00005 -0.03278 0.00002 0.01707 66 6 H 1S 0.00000 -0.00001 0.00128 0.00000 -0.01321 67 2S 0.00000 -0.00009 0.00358 0.00002 -0.03333 68 3PX 0.00000 0.00003 -0.03388 0.00000 0.03812 69 3PY -0.09531 0.08832 -0.00003 -0.07620 -0.00017 70 3PZ -0.00001 0.00003 -0.13843 0.00002 -0.00221 71 7 O 1S -0.00565 -0.00435 -0.02358 -0.00337 -0.01219 72 2S 0.02836 0.27677 -0.47589 -0.13862 -0.17351 73 2PX -0.03406 -0.06979 0.03085 -0.01792 0.00582 74 2PY -0.00768 -0.03392 0.03751 0.01963 0.01328 75 2PZ -0.00532 -0.05280 -0.00753 -0.02985 -0.00828 76 3S 0.20201 -0.65249 1.51221 0.59048 0.60457 77 3PX -0.06788 0.35286 -0.21798 -0.27320 -0.21628 78 3PY -0.03985 0.13977 -0.55990 -0.04863 -0.15585 79 3PZ 0.02150 0.29654 0.09453 0.07034 0.03800 80 4XX -0.01251 -0.02403 0.01098 0.07695 0.10248 81 4YY -0.02415 -0.05542 0.11661 -0.21141 -0.00792 82 4ZZ 0.01140 0.03511 -0.21613 0.09763 -0.15854 83 4XY 0.02167 -0.13663 0.06454 0.04670 0.04750 84 4XZ -0.06778 -0.06880 0.13546 -0.03402 -0.06109 85 4YZ -0.02505 -0.09050 -0.11616 -0.15091 -0.03751 86 8 H 1S -0.06402 0.03423 0.03288 0.03092 -0.01373 87 2S -0.11289 -0.19387 0.13343 -0.11964 -0.08882 88 3PX -0.03669 -0.22775 -0.24100 0.04515 -0.00991 89 3PY -0.10455 0.07613 0.09612 -0.13563 -0.08236 90 3PZ -0.03240 -0.03058 0.22258 -0.08427 0.06403 91 9 H 1S 0.06404 -0.03426 0.03284 -0.03092 -0.01361 92 2S 0.11290 0.19379 0.13335 0.11963 -0.08836 93 3PX 0.03669 0.22756 -0.24107 -0.04504 -0.00949 94 3PY -0.10460 0.07621 -0.09628 -0.13566 0.08288 95 3PZ 0.03241 0.03055 0.22262 0.08410 0.06404 96 10 C 1S 0.02403 0.03274 -0.00495 -0.02314 -0.03147 97 2S 0.32109 0.25274 -0.17994 -0.00344 -0.27142 98 2PX 0.00933 -0.02953 -0.00165 -0.02512 0.00188 99 2PY -0.25599 -0.28260 -0.03498 0.11435 -0.12618 100 2PZ -0.11600 -0.05017 0.03081 -0.02532 -0.02025 101 3S -1.29514 -1.69264 0.16467 1.11524 0.75288 102 3PX -0.00278 0.12281 0.03135 -0.06594 -0.04979 103 3PY -1.41829 -1.26816 0.10300 -0.02985 -0.08324 104 3PZ 0.04028 0.45833 -0.16141 -0.65561 -0.45519 105 4XX 0.13004 0.26369 -0.01972 -0.21175 -0.18319 106 4YY -0.38323 -0.42527 0.00428 0.19643 0.06793 107 4ZZ 0.10316 0.03284 0.09282 0.03917 0.19000 108 4XY 0.43065 -0.24385 -0.01539 -0.16270 0.04083 109 4XZ -0.17504 0.19815 -0.17968 0.03197 -0.04737 110 4YZ 0.02424 0.03030 0.00875 0.16013 0.11869 111 11 C 1S -0.02403 -0.03275 -0.00493 0.02316 -0.03143 112 2S -0.32103 -0.25304 -0.17983 0.00377 -0.27105 113 2PX -0.00935 0.02949 -0.00164 0.02514 0.00186 114 2PY -0.25600 -0.28252 0.03508 0.11422 0.12640 115 2PZ 0.11598 0.05018 0.03083 0.02531 -0.02029 116 3S 1.29505 1.69309 0.16374 -1.11600 0.75033 117 3PX 0.00266 -0.12281 0.03146 0.06596 -0.04929 118 3PY -1.41831 -1.26821 -0.10274 -0.02994 0.08429 119 3PZ -0.04028 -0.45871 -0.16084 0.65605 -0.45420 120 4XX -0.12998 -0.26378 -0.01959 0.21189 -0.18291 121 4YY 0.38314 0.42537 0.00414 -0.19653 0.06762 122 4ZZ -0.10315 -0.03278 0.09279 -0.03931 0.18987 123 4XY 0.43070 -0.24377 0.01542 -0.16271 -0.04041 124 4XZ 0.17507 -0.19820 -0.17966 -0.03183 -0.04717 125 4YZ 0.02425 0.03030 -0.00872 0.16021 -0.11858 126 12 C 1S -0.01785 -0.00327 -0.00804 -0.01075 0.00754 127 2S -0.56663 -0.29789 -0.03623 -0.25260 0.08861 128 2PX 0.00349 0.04434 0.12378 0.02140 -0.09031 129 2PY 0.08605 0.06433 0.03010 -0.03831 0.06587 130 2PZ -0.08126 -0.11310 -0.04337 0.09595 -0.09182 131 3S 1.43324 0.52559 0.33788 1.32797 -0.42716 132 3PX -0.26313 0.08219 0.52655 0.07533 0.03464 133 3PY -0.68679 -0.26157 0.06481 -0.36908 -0.06538 134 3PZ 0.74036 0.37296 -0.18829 0.56843 -0.38777 135 4XX -0.04196 -0.03449 -0.07175 0.02937 0.31070 136 4YY 0.14190 0.14268 -0.01472 -0.03925 -0.01721 137 4ZZ 0.05770 -0.00582 0.07513 0.03271 -0.31155 138 4XY 0.15274 -0.09937 -0.11188 -0.03224 0.41865 139 4XZ -0.03634 -0.06509 -0.51195 0.17853 0.03611 140 4YZ 0.04331 0.18081 0.05711 -0.15942 0.16085 141 13 C 1S 0.00610 -0.01750 -0.02635 0.02111 0.02522 142 2S 0.39167 -0.16137 -0.03075 -0.10995 0.02436 143 2PX -0.06205 -0.11713 0.02580 -0.00589 -0.00691 144 2PY 0.03159 0.00455 0.08108 0.05376 -0.06019 145 2PZ 0.00432 0.09667 0.03251 0.01311 -0.04036 146 3S -1.05088 0.52369 0.42202 -0.25789 -0.08986 147 3PX -0.32491 0.59578 0.26451 -0.07247 -0.20466 148 3PY 0.25963 -0.07400 0.04601 0.01551 0.22289 149 3PZ -0.94262 -0.89768 0.00317 -0.16787 -0.16030 150 4XX -0.05191 0.01857 0.22184 0.26872 -0.09880 151 4YY 0.05926 0.10019 -0.06858 -0.34898 0.22963 152 4ZZ -0.08987 -0.05697 -0.11675 0.10300 -0.18869 153 4XY 0.28124 0.01470 0.15723 0.13442 -0.05600 154 4XZ -0.02937 0.05893 0.01300 -0.00119 -0.19749 155 4YZ 0.15079 0.02414 0.00362 -0.11567 -0.12424 156 14 C 1S -0.00610 0.01751 -0.02636 -0.02112 0.02518 157 2S -0.39166 0.16136 -0.03066 0.10996 0.02444 158 2PX 0.06207 0.11712 0.02580 0.00590 -0.00679 159 2PY 0.03159 0.00457 -0.08109 0.05376 0.06009 160 2PZ -0.00433 -0.09664 0.03252 -0.01308 -0.04042 161 3S 1.05088 -0.52380 0.42218 0.25776 -0.08866 162 3PX 0.32494 -0.59577 0.26456 0.07249 -0.20398 163 3PY 0.25961 -0.07396 -0.04614 0.01570 -0.22369 164 3PZ 0.94264 0.89750 0.00319 0.16798 -0.16062 165 4XX 0.05200 -0.01855 0.22175 -0.26868 -0.09895 166 4YY -0.05935 -0.10018 -0.06846 0.34880 0.22954 167 4ZZ 0.08987 0.05694 -0.11680 -0.10285 -0.18854 168 4XY 0.28122 0.01470 -0.15728 0.13452 0.05622 169 4XZ 0.02942 -0.05898 0.01303 0.00139 -0.19705 170 4YZ 0.15079 0.02416 -0.00370 -0.11574 0.12335 171 15 C 1S 0.01785 0.00328 -0.00803 0.01074 0.00756 172 2S 0.56660 0.29803 -0.03621 0.25250 0.08884 173 2PX -0.00348 -0.04434 0.12375 -0.02140 -0.09019 174 2PY 0.08605 0.06429 -0.03012 -0.03825 -0.06590 175 2PZ 0.08127 0.11305 -0.04340 -0.09585 -0.09207 176 3S -1.43307 -0.52594 0.33722 -1.32755 -0.42913 177 3PX 0.26314 -0.08250 0.52672 -0.07556 0.03592 178 3PY -0.68681 -0.26159 -0.06502 -0.36908 0.06504 179 3PZ -0.74037 -0.37305 -0.18852 -0.56803 -0.38776 180 4XX 0.04199 0.03450 -0.07177 -0.02958 0.31060 181 4YY -0.14193 -0.14268 -0.01466 0.03927 -0.01714 182 4ZZ -0.05772 0.00577 0.07511 -0.03255 -0.31147 183 4XY 0.15277 -0.09935 0.11192 -0.03188 -0.41873 184 4XZ 0.03632 0.06517 -0.51206 -0.17833 0.03556 185 4YZ 0.04333 0.18070 -0.05722 -0.15929 -0.16092 186 16 H 1S -0.06757 -0.05962 -0.04944 -0.00888 0.04867 187 2S 0.21306 0.16244 -0.04247 -0.03334 0.03624 188 3PX -0.14972 0.12385 -0.00225 -0.05011 -0.29827 189 3PY -0.01495 -0.00933 0.03984 -0.06304 0.05637 190 3PZ -0.20882 -0.27069 -0.00677 -0.05548 0.01438 191 17 H 1S 0.00877 0.02765 -0.00112 -0.01105 -0.04223 192 2S 0.25310 0.32327 0.06560 -0.07978 0.07297 193 3PX -0.32479 0.31291 0.05779 0.06889 0.08397 194 3PY 0.04076 -0.02432 0.04404 0.02179 -0.02827 195 3PZ -0.03654 -0.06361 -0.01480 -0.03891 0.09006 196 18 H 1S -0.00876 -0.02766 -0.00109 0.01109 -0.04220 197 2S -0.25311 -0.32319 0.06578 0.07972 0.07330 198 3PX 0.32478 -0.31294 0.05784 -0.06899 0.08442 199 3PY 0.04070 -0.02426 -0.04398 0.02174 0.02821 200 3PZ 0.03653 0.06366 -0.01482 0.03882 0.08996 201 19 H 1S 0.06755 0.05964 -0.04945 0.00884 0.04876 202 2S -0.21310 -0.16241 -0.04245 0.03329 0.03621 203 3PX 0.14973 -0.12371 -0.00228 0.05039 -0.29886 204 3PY -0.01496 -0.00936 -0.03985 -0.06298 -0.05642 205 3PZ 0.20884 0.27062 -0.00683 0.05544 0.01452 206 20 H 1S -0.15776 -0.13585 -0.03120 -0.01858 -0.00137 207 2S -0.05868 -0.24215 0.08536 -0.05025 -0.00750 208 3PX -0.02577 0.03742 0.00890 -0.18891 0.13057 209 3PY 0.07536 -0.02756 -0.11814 0.22493 0.17079 210 3PZ -0.19500 -0.18250 0.08721 -0.02229 0.11187 211 21 H 1S 0.01304 0.19204 0.00962 0.04020 0.02645 212 2S 0.36345 0.29672 -0.13606 -0.04011 -0.15925 213 3PX -0.03621 0.02616 -0.17015 -0.03957 -0.08546 214 3PY 0.16183 0.00669 0.01836 0.05800 0.31142 215 3PZ 0.06556 -0.00292 -0.09529 -0.09630 -0.06939 216 22 H 1S 0.15776 0.13587 -0.03120 0.01860 -0.00132 217 2S 0.05868 0.24222 0.08541 0.05021 -0.00764 218 3PX 0.02582 -0.03739 0.00899 0.18887 0.13076 219 3PY 0.07541 -0.02759 0.11820 0.22500 -0.17020 220 3PZ 0.19502 0.18251 0.08718 0.02223 0.11175 221 23 H 1S -0.01303 -0.19203 0.00962 -0.04022 0.02650 222 2S -0.36344 -0.29681 -0.13601 0.04029 -0.15861 223 3PX 0.03623 -0.02619 -0.17017 0.03978 -0.08570 224 3PY 0.16185 0.00671 -0.01834 0.05824 -0.31192 225 3PZ -0.06555 0.00296 -0.09525 0.09641 -0.06929 186 187 188 189 190 V V V V V Eigenvalues -- 2.73642 2.76344 2.77591 2.78018 2.79170 1 1 C 1S 0.03175 0.03373 -0.03956 0.00091 0.03056 2 2S 0.26456 0.04228 -0.51446 0.14359 0.02131 3 2PX 0.10188 0.00576 0.12966 -0.09477 -0.09767 4 2PY 0.03003 0.01786 0.04530 0.02660 0.07865 5 2PZ 0.04985 -0.02265 0.10718 0.01765 0.02259 6 3S -1.39629 -0.71226 2.77813 -0.43530 -0.90813 7 3PX -0.32793 0.05009 -0.19893 -0.06615 -0.47945 8 3PY -0.50366 0.23146 0.58472 0.13180 0.19847 9 3PZ -0.00281 -0.09404 0.85296 -0.00600 -0.32324 10 4XX 0.05409 -0.07672 0.16561 -0.02487 -0.10282 11 4YY 0.02718 0.16761 -0.07225 -0.10155 0.02474 12 4ZZ -0.10588 -0.11114 -0.01661 0.08377 0.10256 13 4XY -0.11170 0.01924 -0.04476 0.07241 0.14948 14 4XZ 0.21282 0.31268 0.13632 -0.14836 0.00944 15 4YZ 0.24377 0.05386 0.08286 -0.03152 -0.03047 16 2 O 1S 0.00412 0.00154 0.01268 -0.01944 -0.02699 17 2S 0.02949 -0.00355 0.33996 -0.16699 -0.29799 18 2PX -0.01299 0.05465 -0.01486 -0.01210 0.01454 19 2PY -0.02782 0.02441 0.00240 0.01874 0.02713 20 2PZ 0.02960 0.01664 0.00437 -0.01076 0.01336 21 3S 0.09645 -0.01019 -1.05872 0.59226 1.05925 22 3PX 0.02200 -0.30430 0.43464 -0.05394 -0.35341 23 3PY 0.03538 -0.21157 -0.34511 0.12719 0.14064 24 3PZ -0.16164 -0.14969 -0.07414 0.03998 -0.14892 25 4XX -0.06291 0.02127 -0.01558 0.04219 0.07642 26 4YY -0.02759 -0.10110 -0.10164 0.00158 -0.05349 27 4ZZ 0.08139 0.06034 0.07263 -0.12692 -0.13810 28 4XY 0.03602 -0.08042 0.11553 0.12368 0.04985 29 4XZ -0.02634 0.02033 -0.05376 0.15145 0.28360 30 4YZ -0.11613 -0.13016 -0.16302 0.11671 0.04604 31 3 C 1S 0.00000 -0.01837 -0.00001 0.03015 0.02333 32 2S 0.00005 0.15497 0.00011 -0.27537 -0.33185 33 2PX -0.00004 -0.12834 -0.00003 0.09796 0.05201 34 2PY -0.05577 0.00007 -0.20209 -0.00008 -0.00002 35 2PZ -0.00004 -0.06965 -0.00003 0.05858 0.05842 36 3S 0.00009 0.48070 0.00011 -0.44477 -0.17835 37 3PX -0.00006 -0.10627 0.00009 -0.13562 -0.33892 38 3PY -0.07877 0.00005 -0.00860 -0.00001 0.00000 39 3PZ 0.00002 -0.15496 0.00002 -0.04312 -0.13832 40 4XX -0.00002 -0.07734 -0.00004 0.09449 0.07917 41 4YY -0.00002 0.10836 0.00005 -0.12508 -0.09915 42 4ZZ 0.00001 -0.07317 -0.00005 0.11199 0.12004 43 4XY 0.18782 -0.00005 0.44378 0.00018 0.00006 44 4XZ 0.00005 -0.10260 0.00011 -0.22963 -0.34881 45 4YZ -0.07810 -0.00004 -0.08868 -0.00005 -0.00003 46 4 C 1S -0.03178 0.03372 0.03954 0.00094 0.03056 47 2S -0.26470 0.04212 0.51441 0.14402 0.02144 48 2PX -0.10177 0.00579 -0.12958 -0.09485 -0.09768 49 2PY 0.03031 -0.01785 0.04537 -0.02657 -0.07863 50 2PZ -0.05000 -0.02266 -0.10720 0.01760 0.02255 51 3S 1.39728 -0.71160 -2.77758 -0.43746 -0.90880 52 3PX 0.32841 0.05029 0.19912 -0.06611 -0.47925 53 3PY -0.50375 -0.23198 0.58498 -0.13117 -0.19829 54 3PZ 0.00357 -0.09417 -0.85280 -0.00651 -0.32342 55 4XX -0.05421 -0.07670 -0.16554 -0.02496 -0.10285 56 4YY -0.02714 0.16754 0.07227 -0.10147 0.02475 57 4ZZ 0.10610 -0.11111 0.01653 0.08373 0.10255 58 4XY -0.11167 -0.01920 -0.04470 -0.07243 -0.14949 59 4XZ -0.21241 0.31263 -0.13625 -0.14842 0.00941 60 4YZ 0.24397 -0.05376 0.08286 0.03147 0.03049 61 5 H 1S -0.00002 0.00528 0.00000 0.01008 -0.02424 62 2S -0.00002 -0.03574 -0.00004 0.11990 0.14970 63 3PX -0.00002 0.15734 -0.00011 0.24835 0.39720 64 3PY 0.07582 0.00001 0.06731 0.00003 0.00002 65 3PZ -0.00001 0.04490 0.00003 -0.07087 -0.04798 66 6 H 1S 0.00002 -0.02465 0.00000 0.00606 0.00157 67 2S 0.00002 -0.00044 -0.00008 0.16943 0.25580 68 3PX -0.00004 0.00044 0.00001 -0.00909 -0.02747 69 3PY -0.08854 0.00001 -0.26785 -0.00011 -0.00005 70 3PZ -0.00001 0.13316 -0.00010 0.21423 0.35753 71 7 O 1S -0.00409 0.00154 -0.01266 -0.01944 -0.02699 72 2S -0.02908 -0.00343 -0.33978 -0.16724 -0.29804 73 2PX 0.01297 0.05465 0.01486 -0.01209 0.01454 74 2PY -0.02784 -0.02442 0.00241 -0.01873 -0.02713 75 2PZ -0.02959 0.01663 -0.00438 -0.01077 0.01335 76 3S -0.09791 -0.01051 1.05806 0.59302 1.05935 77 3PX -0.02142 -0.30431 -0.43446 -0.05422 -0.35347 78 3PY 0.03571 0.21177 -0.34502 -0.12747 -0.14067 79 3PZ 0.16162 -0.14967 0.07418 0.04003 -0.14889 80 4XX 0.06264 0.02130 0.01551 0.04218 0.07641 81 4YY 0.02767 -0.10118 0.10171 0.00167 -0.05347 82 4ZZ -0.08104 0.06035 -0.07253 -0.12695 -0.13810 83 4XY 0.03588 0.08047 0.11558 -0.12362 -0.04985 84 4XZ 0.02641 0.02030 0.05359 0.15145 0.28359 85 4YZ -0.11606 0.13018 -0.16295 -0.11682 -0.04608 86 8 H 1S -0.05125 0.07173 0.06704 0.02293 0.02064 87 2S -0.14718 0.04605 -0.22120 0.08464 0.01630 88 3PX -0.21012 0.25389 -0.08248 0.01272 0.23024 89 3PY 0.27572 -0.09926 0.03708 0.08415 0.11649 90 3PZ 0.02217 0.01253 -0.16393 0.03789 0.09649 91 9 H 1S 0.05127 0.07177 -0.06707 0.02288 0.02061 92 2S 0.14736 0.04609 0.22111 0.08475 0.01636 93 3PX 0.21014 0.25399 0.08244 0.01272 0.23028 94 3PY 0.27556 0.09939 0.03716 -0.08425 -0.11650 95 3PZ -0.02234 0.01247 0.16382 0.03804 0.09654 96 10 C 1S -0.00596 -0.03459 0.03693 -0.00353 -0.00774 97 2S -0.16620 -0.11853 0.02141 0.07395 -0.12402 98 2PX 0.01961 -0.01123 -0.02506 0.00198 0.01105 99 2PY 0.04997 -0.12204 -0.11018 -0.02820 -0.06465 100 2PZ 0.04750 -0.09419 -0.20432 0.03518 0.10127 101 3S 0.66310 0.88164 -0.71212 0.06607 0.18852 102 3PX -0.18138 0.00572 -0.08402 0.03635 -0.04410 103 3PY 0.51473 -0.16166 -0.42183 -0.06937 -0.03104 104 3PZ -0.09514 -0.47352 -0.36876 0.07320 -0.04750 105 4XX -0.03884 -0.20258 0.22516 -0.01510 -0.01205 106 4YY 0.07169 -0.00663 -0.29565 0.08154 0.16130 107 4ZZ 0.02882 0.25227 0.05532 -0.16187 -0.18787 108 4XY 0.20488 -0.01555 -0.06016 0.01602 0.00025 109 4XZ -0.09272 0.06057 -0.06354 -0.08590 0.00878 110 4YZ -0.00743 0.16230 -0.18989 -0.03339 -0.04508 111 11 C 1S 0.00602 -0.03460 -0.03692 -0.00355 -0.00775 112 2S 0.16678 -0.11857 -0.02142 0.07395 -0.12401 113 2PX -0.01962 -0.01121 0.02504 0.00199 0.01106 114 2PY 0.04971 0.12205 -0.11023 0.02817 0.06462 115 2PZ -0.04745 -0.09417 0.20428 0.03527 0.10130 116 3S -0.66468 0.88210 0.71203 0.06598 0.18843 117 3PX 0.18156 0.00566 0.08399 0.03645 -0.04406 118 3PY 0.51453 0.16159 -0.42191 0.06925 0.03112 119 3PZ 0.09612 -0.47367 0.36872 0.07356 -0.04740 120 4XX 0.03925 -0.20261 -0.22514 -0.01515 -0.01209 121 4YY -0.07185 -0.00663 0.29560 0.08163 0.16136 122 4ZZ -0.02924 0.25229 -0.05524 -0.16192 -0.18788 123 4XY 0.20496 0.01548 -0.06010 -0.01601 -0.00024 124 4XZ 0.09285 0.06048 0.06359 -0.08583 0.00880 125 4YZ -0.00718 -0.16235 -0.18989 0.03336 0.04507 126 12 C 1S -0.00359 0.00213 -0.02605 -0.00506 -0.00653 127 2S 0.03704 -0.01083 -0.70743 -0.14858 -0.02369 128 2PX -0.06751 0.05938 0.05320 -0.03448 -0.00638 129 2PY -0.00868 -0.01913 0.07752 -0.06090 0.02825 130 2PZ 0.06322 -0.11423 -0.06779 0.06672 0.05577 131 3S 0.20842 -0.05063 2.21450 0.42388 0.18378 132 3PX -0.61989 -0.14277 -0.00756 -0.15788 0.25169 133 3PY 0.04284 0.23780 -0.92728 0.02482 -0.13674 134 3PZ -0.28144 -0.80373 -0.31657 -0.24315 -0.12414 135 4XX 0.02920 0.37652 0.10950 0.01793 -0.04555 136 4YY 0.00804 0.00377 0.16404 0.05342 0.04982 137 4ZZ -0.07235 -0.37715 -0.05239 -0.01101 0.00050 138 4XY -0.00119 -0.25045 -0.10141 0.21324 -0.12342 139 4XZ 0.17020 -0.14576 0.15271 0.11323 -0.05186 140 4YZ 0.04847 0.31551 -0.13944 -0.19811 -0.23475 141 13 C 1S 0.00804 0.01682 0.02782 0.02347 -0.00749 142 2S -0.03249 0.08737 -0.06367 -0.04118 0.19604 143 2PX -0.06120 -0.01328 -0.06671 -0.01481 0.07202 144 2PY -0.07425 -0.03458 -0.00275 0.01809 -0.04739 145 2PZ 0.03221 0.03740 -0.08351 -0.05034 -0.01440 146 3S -0.29138 -0.60284 -0.99353 -0.56888 0.04982 147 3PX -0.24729 -0.07799 -0.11156 0.00590 -0.25897 148 3PY -0.43445 -0.26362 -0.10088 -0.31690 0.22621 149 3PZ 0.15876 -0.06369 -0.32177 0.06974 0.03406 150 4XX -0.04697 0.08560 -0.05386 -0.11753 0.07444 151 4YY 0.19699 -0.05926 -0.03002 -0.01013 -0.01144 152 4ZZ -0.11957 -0.01336 0.18793 0.24822 -0.17929 153 4XY 0.00748 0.03843 -0.15979 0.13179 -0.07397 154 4XZ -0.19459 -0.16545 0.00148 -0.29531 0.21410 155 4YZ -0.38526 -0.05911 0.22002 0.06393 -0.03539 156 14 C 1S -0.00809 0.01683 -0.02783 0.02345 -0.00750 157 2S 0.03242 0.08732 0.06366 -0.04110 0.19605 158 2PX 0.06121 -0.01331 0.06671 -0.01476 0.07208 159 2PY -0.07439 0.03458 -0.00274 -0.01807 0.04736 160 2PZ -0.03211 0.03743 0.08354 -0.05032 -0.01438 161 3S 0.29151 -0.60296 0.99374 -0.56821 0.05022 162 3PX 0.24774 -0.07781 0.11161 0.00591 -0.25891 163 3PY -0.43392 0.26355 -0.10097 0.31684 -0.22627 164 3PZ -0.15846 -0.06382 0.32171 0.07000 0.03416 165 4XX 0.04720 0.08565 0.05388 -0.11759 0.07450 166 4YY -0.19749 -0.05929 0.03002 -0.01000 -0.01151 167 4ZZ 0.11998 -0.01335 -0.18799 0.24808 -0.17932 168 4XY 0.00732 -0.03845 -0.15972 -0.13183 0.07390 169 4XZ 0.19498 -0.16548 -0.00133 -0.29530 0.21414 170 4YZ -0.38556 0.05919 0.22005 -0.06382 0.03541 171 15 C 1S 0.00358 0.00212 0.02606 -0.00504 -0.00651 172 2S -0.03719 -0.01087 0.70755 -0.14815 -0.02347 173 2PX 0.06769 0.05938 -0.05317 -0.03453 -0.00639 174 2PY -0.00853 0.01910 0.07750 0.06096 -0.02821 175 2PZ -0.06301 -0.11421 0.06777 0.06673 0.05578 176 3S -0.20769 -0.05061 -2.21472 0.42235 0.18300 177 3PX 0.61964 -0.14294 0.00742 -0.15782 0.25179 178 3PY 0.04261 -0.23750 -0.92734 -0.02545 0.13637 179 3PZ 0.28229 -0.80346 0.31669 -0.24310 -0.12394 180 4XX -0.02991 0.37658 -0.10956 0.01784 -0.04559 181 4YY -0.00800 0.00377 -0.16404 0.05336 0.04974 182 4ZZ 0.07301 -0.37722 0.05241 -0.01097 0.00055 183 4XY -0.00020 0.25052 -0.10128 -0.21336 0.12340 184 4XZ -0.17023 -0.14574 -0.15269 0.11312 -0.05189 185 4YZ 0.04882 -0.31550 -0.13956 0.19803 0.23476 186 16 H 1S -0.02797 -0.03126 -0.08396 -0.05608 -0.01871 187 2S 0.01291 -0.05223 0.24684 0.02742 0.05804 188 3PX 0.26972 0.23028 0.12138 -0.10665 0.08569 189 3PY -0.00203 -0.02805 -0.03000 -0.07393 0.02867 190 3PZ -0.05285 -0.01449 0.25170 0.17000 0.17342 191 17 H 1S -0.00283 -0.05512 -0.06563 -0.00142 -0.00936 192 2S -0.09331 0.06049 -0.21387 -0.08805 -0.05379 193 3PX -0.19704 -0.04187 -0.02571 0.05164 0.00770 194 3PY -0.05149 0.01953 0.23544 -0.06427 -0.10524 195 3PZ 0.05110 0.07165 0.14268 0.09597 0.15565 196 18 H 1S 0.00292 -0.05512 0.06564 -0.00139 -0.00934 197 2S 0.09316 0.06048 0.21393 -0.08792 -0.05373 198 3PX 0.19683 -0.04197 0.02568 0.05170 0.00772 199 3PY -0.05155 -0.01948 0.23540 0.06436 0.10525 200 3PZ -0.05129 0.07166 -0.14276 0.09590 0.15562 201 19 H 1S 0.02788 -0.03122 0.08399 -0.05605 -0.01870 202 2S -0.01297 -0.05219 -0.24687 0.02729 0.05795 203 3PX -0.26899 0.23035 -0.12127 -0.10677 0.08562 204 3PY -0.00187 0.02802 -0.03000 0.07392 -0.02868 205 3PZ 0.05280 -0.01455 -0.25182 0.16991 0.17338 206 20 H 1S -0.01179 0.02357 -0.03889 0.01567 -0.00095 207 2S 0.06715 0.11754 -0.25865 0.13029 -0.13430 208 3PX -0.02322 0.07769 -0.00467 -0.06220 0.13092 209 3PY 0.17833 -0.22145 -0.12037 -0.21965 0.11646 210 3PZ 0.04512 -0.03003 0.08278 -0.32734 0.21479 211 21 H 1S -0.01876 0.05344 -0.02060 0.03094 0.03969 212 2S -0.25976 0.05420 0.04751 0.12069 -0.07878 213 3PX 0.10263 -0.19036 0.02508 -0.33205 0.20730 214 3PY -0.26624 -0.02242 0.20685 -0.20227 0.16984 215 3PZ -0.01399 0.09228 -0.04164 0.06009 -0.08956 216 22 H 1S 0.01180 0.02354 0.03890 0.01570 -0.00093 217 2S -0.06711 0.11747 0.25862 0.13048 -0.13423 218 3PX 0.02293 0.07770 0.00466 -0.06217 0.13089 219 3PY 0.17872 0.22141 -0.12046 0.21965 -0.11650 220 3PZ -0.04539 -0.03001 -0.08266 -0.32740 0.21476 221 23 H 1S 0.01870 0.05346 0.02057 0.03094 0.03969 222 2S 0.26012 0.05421 -0.04753 0.12068 -0.07876 223 3PX -0.10248 -0.19029 -0.02489 -0.33208 0.20726 224 3PY -0.26551 0.02248 0.20682 0.20242 -0.16983 225 3PZ 0.01416 0.09224 0.04165 0.06017 -0.08956 191 192 193 194 195 V V V V V Eigenvalues -- 2.80535 2.83725 2.83787 2.89845 2.91968 1 1 C 1S 0.03020 0.02871 -0.00576 0.05831 0.04524 2 2S 0.46193 0.09974 -0.08342 0.36909 -0.19349 3 2PX 0.01083 -0.13302 -0.11770 0.01224 -0.31791 4 2PY 0.04958 -0.00996 -0.03596 0.05421 0.10138 5 2PZ -0.06229 -0.00031 -0.08309 -0.05387 -0.00409 6 3S -2.22624 -0.87769 0.16738 -2.73770 -1.03067 7 3PX 0.27302 0.04893 0.17911 -0.14072 -0.64483 8 3PY -0.90177 0.35378 0.04088 -0.09148 0.20384 9 3PZ -0.25569 -0.78103 0.11031 -1.08559 -0.21400 10 4XX -0.17510 -0.08005 0.04274 -0.33096 -0.33307 11 4YY 0.30676 -0.10301 0.04543 0.20886 0.22230 12 4ZZ -0.21611 0.14500 -0.06962 0.10891 0.12919 13 4XY 0.06768 0.02152 -0.05036 -0.32435 0.20390 14 4XZ 0.11003 -0.09929 -0.14542 0.19142 -0.37794 15 4YZ 0.24009 -0.10944 0.07225 -0.08714 -0.03920 16 2 O 1S -0.01789 -0.02060 0.03029 0.00535 -0.00691 17 2S -0.31703 -0.28394 0.12302 -0.29269 -0.06203 18 2PX -0.00290 0.04352 0.06764 0.01914 0.05381 19 2PY -0.01581 0.01567 0.02135 -0.03327 0.06001 20 2PZ -0.00077 0.00134 -0.00543 0.02049 0.02547 21 3S 0.95094 0.94673 -0.66480 0.92368 0.18848 22 3PX 0.06390 -0.26575 -0.38161 -0.48383 -1.14822 23 3PY 0.59395 0.20622 -0.32384 0.23970 -0.40427 24 3PZ 0.17842 -0.00568 -0.04597 -0.10216 -0.56912 25 4XX -0.05493 0.20930 0.20488 -0.14055 0.45575 26 4YY 0.26181 0.06687 -0.08819 0.12094 -0.32669 27 4ZZ -0.15927 -0.33404 0.08615 0.13692 -0.09265 28 4XY 0.19542 0.15310 -0.29524 -0.25610 -0.53343 29 4XZ 0.05894 0.09780 -0.19547 0.08896 0.18599 30 4YZ 0.16660 0.00264 -0.13582 0.01699 -0.31323 31 3 C 1S 0.00000 0.00013 -0.04601 0.00000 -0.06529 32 2S -0.00005 -0.00133 0.44654 0.00000 0.10365 33 2PX 0.00003 0.00045 -0.15293 0.00000 -0.09384 34 2PY 0.47359 0.21767 0.00066 0.03402 0.00004 35 2PZ 0.00003 0.00047 -0.15658 0.00001 -0.26619 36 3S -0.00008 -0.00271 0.93309 -0.00005 2.04147 37 3PX 0.00001 -0.00128 0.41215 0.00002 -0.41230 38 3PY 0.30638 0.08778 0.00028 -0.15781 0.00001 39 3PZ 0.00002 0.00078 -0.26214 -0.00001 -0.45167 40 4XX 0.00002 0.00046 -0.15107 -0.00001 -0.02721 41 4YY 0.00001 -0.00059 0.20859 -0.00002 0.29016 42 4ZZ -0.00001 0.00047 -0.17301 0.00002 -0.14630 43 4XY -0.43114 0.12095 0.00038 -0.31103 -0.00005 44 4XZ -0.00002 -0.00062 0.21525 -0.00002 -0.04407 45 4YZ -0.47737 -0.53139 -0.00160 0.30214 0.00007 46 4 C 1S -0.03021 -0.02867 -0.00593 -0.05833 0.04523 47 2S -0.46192 -0.09930 -0.08398 -0.36903 -0.19346 48 2PX -0.01089 0.13372 -0.11692 -0.01223 -0.31791 49 2PY 0.04956 -0.01018 0.03590 0.05426 -0.10136 50 2PZ 0.06231 0.00083 -0.08308 0.05390 -0.00408 51 3S 2.22629 0.87682 0.17234 2.73816 -1.03033 52 3PX -0.27314 -0.05007 0.17864 0.14077 -0.64430 53 3PY -0.90181 0.35402 -0.03864 -0.09148 -0.20383 54 3PZ 0.25562 0.78040 0.11501 1.08568 -0.21380 55 4XX 0.17511 0.07982 0.04321 0.33105 -0.33298 56 4YY -0.30689 0.10278 0.04608 -0.20888 0.22230 57 4ZZ 0.21624 -0.14462 -0.07050 -0.10897 0.12908 58 4XY 0.06767 0.02117 0.05053 -0.32434 -0.20388 59 4XZ -0.11019 0.10016 -0.14479 -0.19145 -0.37799 60 4YZ 0.24007 -0.10899 -0.07290 -0.08715 0.03912 61 5 H 1S 0.00000 -0.00017 0.05294 0.00001 -0.08982 62 2S 0.00002 0.00022 -0.07582 0.00000 -0.05987 63 3PX 0.00000 0.00081 -0.26976 0.00000 0.14596 64 3PY 0.20414 0.32102 0.00097 -0.16985 -0.00004 65 3PZ -0.00001 -0.00011 0.04249 0.00000 0.02614 66 6 H 1S 0.00000 0.00032 -0.10784 0.00000 -0.19063 67 2S 0.00001 0.00128 -0.42513 -0.00001 -0.17437 68 3PX 0.00001 -0.00037 0.12388 0.00000 0.27303 69 3PY 0.11548 -0.24168 -0.00074 0.25156 0.00003 70 3PZ 0.00000 0.00051 -0.17808 0.00002 0.07936 71 7 O 1S 0.01788 0.02041 0.03042 -0.00534 -0.00691 72 2S 0.31698 0.28324 0.12466 0.29274 -0.06190 73 2PX 0.00288 -0.04393 0.06739 -0.01914 0.05381 74 2PY -0.01581 0.01580 -0.02125 -0.03326 -0.06002 75 2PZ 0.00076 -0.00131 -0.00543 -0.02050 0.02545 76 3S -0.95074 -0.94281 -0.67030 -0.92388 0.18800 77 3PX -0.06389 0.26802 -0.38008 0.48397 -1.14807 78 3PY 0.59389 0.20433 0.32504 0.23969 0.40444 79 3PZ -0.17836 0.00594 -0.04595 0.10228 -0.56899 80 4XX 0.05498 -0.21050 0.20361 0.14050 0.45583 81 4YY -0.26183 -0.06640 -0.08861 -0.12088 -0.32677 82 4ZZ 0.15924 0.33352 0.08820 -0.13691 -0.09266 83 4XY 0.19540 0.15135 0.29619 -0.25615 0.53334 84 4XZ -0.05887 -0.09661 -0.19601 -0.08906 0.18595 85 4YZ 0.16651 0.00181 0.13582 0.01696 0.31323 86 8 H 1S -0.07161 0.02722 0.00568 -0.01065 0.06854 87 2S -0.00613 0.08722 -0.05169 0.07622 0.12221 88 3PX -0.02697 0.11037 -0.13098 -0.05654 -0.01371 89 3PY 0.30804 -0.21663 -0.07219 -0.09927 -0.03672 90 3PZ 0.16400 -0.13039 -0.12619 -0.03543 0.17169 91 9 H 1S 0.07160 -0.02726 0.00551 0.01063 0.06851 92 2S 0.00615 -0.08692 -0.05223 -0.07627 0.12219 93 3PX 0.02689 -0.10957 -0.13171 0.05652 -0.01359 94 3PY 0.30798 -0.21702 0.07087 -0.09925 0.03662 95 3PZ -0.16394 0.13114 -0.12538 0.03537 0.17173 96 10 C 1S 0.02634 -0.00611 -0.02454 -0.00538 0.00965 97 2S 0.09493 -0.15361 -0.16847 -0.00216 0.10754 98 2PX -0.01705 -0.00294 0.00131 0.02252 0.01513 99 2PY -0.02442 0.01140 -0.10430 0.05573 0.07681 100 2PZ -0.06648 0.06793 0.05685 0.03009 0.00011 101 3S -1.91064 0.92446 0.85967 -0.28505 -0.35310 102 3PX 0.09909 0.00142 0.04404 -0.14635 0.02118 103 3PY -0.69779 0.75019 -0.24055 -0.05846 0.02710 104 3PZ 0.52987 -0.00309 -0.26330 0.11983 0.17124 105 4XX 0.16504 0.01690 -0.12028 -0.03380 0.07805 106 4YY -0.10140 0.03495 0.24581 0.09528 -0.11425 107 4ZZ -0.07206 -0.00795 -0.25426 -0.05144 0.03236 108 4XY -0.06032 -0.04677 -0.02584 0.01688 0.00207 109 4XZ 0.06142 -0.04582 -0.02727 -0.17621 -0.03472 110 4YZ -0.15146 -0.02035 -0.02434 -0.04633 -0.02519 111 11 C 1S -0.02633 0.00626 -0.02449 0.00538 0.00963 112 2S -0.09488 0.15464 -0.16754 0.00213 0.10755 113 2PX 0.01705 0.00293 0.00134 -0.02252 0.01513 114 2PY -0.02445 0.01077 0.10440 0.05576 -0.07682 115 2PZ 0.06653 -0.06828 0.05641 -0.03008 0.00014 116 3S 1.91036 -0.92964 0.85382 0.28520 -0.35246 117 3PX -0.09915 -0.00163 0.04405 0.14635 0.02119 118 3PY -0.69781 0.74873 0.24524 -0.05842 -0.02706 119 3PZ -0.52972 0.00469 -0.26326 -0.11988 0.17095 120 4XX -0.16499 -0.01619 -0.12033 0.03376 0.07790 121 4YY 0.10145 -0.03646 0.24551 -0.09524 -0.11419 122 4ZZ 0.07191 0.00954 -0.25419 0.05144 0.03242 123 4XY -0.06030 -0.04694 0.02557 0.01685 -0.00204 124 4XZ -0.06149 0.04600 -0.02700 0.17621 -0.03470 125 4YZ -0.15139 -0.02052 0.02428 -0.04636 0.02506 126 12 C 1S 0.03686 -0.00318 0.00393 0.03149 -0.00541 127 2S 0.19830 0.13719 0.29468 0.26306 -0.14110 128 2PX -0.13928 -0.08907 0.04497 -0.11028 -0.02078 129 2PY -0.05929 0.05803 -0.01064 -0.01358 0.06365 130 2PZ -0.03418 -0.00972 0.08000 0.02759 0.02740 131 3S -1.26151 -0.66964 -0.69316 -1.24079 0.56462 132 3PX -0.10055 -0.41545 -0.30020 -1.04736 -0.11997 133 3PY 0.88201 -0.29058 0.11610 0.55222 -0.16500 134 3PZ -0.22386 -0.08437 -0.53689 0.16996 0.14131 135 4XX -0.09108 0.13241 -0.00186 -0.02794 -0.12747 136 4YY 0.04381 -0.02464 0.00297 -0.01987 0.04358 137 4ZZ 0.00062 -0.09077 -0.12446 -0.01399 0.13564 138 4XY 0.23448 0.16019 -0.07469 0.09935 0.05837 139 4XZ 0.02461 0.18469 -0.02406 0.41763 0.13673 140 4YZ -0.11252 0.13622 -0.35372 -0.01270 0.08853 141 13 C 1S -0.00586 -0.00429 -0.00002 0.01183 0.01963 142 2S 0.20843 -0.02181 -0.01112 -0.05690 0.01528 143 2PX 0.10485 -0.08885 0.02973 0.01602 -0.01246 144 2PY -0.00193 -0.12587 -0.00560 -0.09186 -0.03053 145 2PZ -0.05095 -0.02218 -0.00474 0.02147 0.00863 146 3S 0.19080 -0.07084 -0.18623 0.01139 -0.31111 147 3PX -0.39111 -0.01409 0.04324 -0.03111 -0.21985 148 3PY -0.08127 -0.02934 -0.13815 -0.46405 0.01828 149 3PZ 0.16383 -0.01935 -0.06966 -0.38775 0.07481 150 4XX -0.08783 -0.33727 0.13500 -0.20731 -0.10183 151 4YY 0.08435 0.44935 -0.06525 0.16818 0.06990 152 4ZZ -0.09682 -0.09056 -0.03517 0.04147 0.07944 153 4XY -0.00125 -0.20247 0.01315 -0.25337 -0.00674 154 4XZ 0.07062 -0.13967 0.02728 0.06678 -0.01376 155 4YZ 0.01901 -0.06101 -0.04469 0.08668 0.07165 156 14 C 1S 0.00585 0.00430 0.00001 -0.01183 0.01962 157 2S -0.20845 0.02188 -0.01099 0.05690 0.01534 158 2PX -0.10484 0.08865 0.03026 -0.01603 -0.01245 159 2PY -0.00195 -0.12589 0.00484 -0.09185 0.03051 160 2PZ 0.05092 0.02220 -0.00461 -0.02148 0.00860 161 3S -0.19068 0.07191 -0.18580 -0.01144 -0.31093 162 3PX 0.39113 0.01378 0.04334 0.03107 -0.21984 163 3PY -0.08132 -0.03019 0.13798 -0.46406 -0.01845 164 3PZ -0.16378 0.01976 -0.06958 0.38769 0.07503 165 4XX 0.08779 0.33640 0.13703 0.20728 -0.10190 166 4YY -0.08434 -0.44889 -0.06796 -0.16814 0.06989 167 4ZZ 0.09687 0.09076 -0.03463 -0.04149 0.07949 168 4XY -0.00129 -0.20246 -0.01439 -0.25340 0.00675 169 4XZ -0.07062 0.13946 0.02812 -0.06680 -0.01373 170 4YZ 0.01898 -0.06130 0.04432 0.08670 -0.07175 171 15 C 1S -0.03686 0.00316 0.00395 -0.03148 -0.00542 172 2S -0.19836 -0.13902 0.29380 -0.26307 -0.14108 173 2PX 0.13922 0.08878 0.04550 0.11023 -0.02078 174 2PY -0.05930 0.05796 0.01098 -0.01359 -0.06360 175 2PZ 0.03425 0.00923 0.08004 -0.02756 0.02743 176 3S 1.26160 0.67371 -0.68905 1.24044 0.56474 177 3PX 0.10068 0.41717 -0.29771 1.04724 -0.11965 178 3PY 0.88204 -0.28988 -0.11782 0.55219 0.16501 179 3PZ 0.22412 0.08761 -0.53638 -0.16997 0.14171 180 4XX 0.09096 -0.13231 -0.00264 0.02799 -0.12758 181 4YY -0.04381 0.02460 0.00310 0.01986 0.04356 182 4ZZ -0.00050 0.09151 -0.12388 0.01391 0.13576 183 4XY 0.23434 0.15973 0.07565 0.09934 -0.05838 184 4XZ -0.02458 -0.18448 -0.02516 -0.41757 0.13673 185 4YZ -0.11233 0.13401 0.35456 -0.01265 -0.08855 186 16 H 1S -0.05506 0.10582 0.04564 0.02966 -0.03613 187 2S -0.10954 0.06967 0.02923 -0.09621 0.01035 188 3PX -0.12973 -0.08377 0.12369 0.13034 0.05614 189 3PY -0.09434 0.09981 0.00421 -0.02510 0.05893 190 3PZ 0.16426 -0.04753 0.35272 -0.03007 -0.12723 191 17 H 1S -0.00319 0.00852 -0.05006 0.00731 0.01363 192 2S 0.07845 -0.06889 -0.08246 0.01641 -0.00749 193 3PX 0.10034 0.00933 -0.00728 -0.12535 0.01476 194 3PY 0.16977 -0.09906 -0.22288 0.04636 0.06251 195 3PZ 0.02118 0.01654 0.21889 -0.03624 -0.07536 196 18 H 1S 0.00321 -0.00822 -0.05012 -0.00732 0.01366 197 2S -0.07850 0.06940 -0.08205 -0.01642 -0.00746 198 3PX -0.10029 -0.00929 -0.00733 0.12536 0.01477 199 3PY 0.16980 -0.10043 0.22223 0.04636 -0.06244 200 3PZ -0.02117 -0.01788 0.21882 0.03628 -0.07543 201 19 H 1S 0.05505 -0.10608 0.04499 -0.02963 -0.03613 202 2S 0.10957 -0.06985 0.02883 0.09623 0.01034 203 3PX 0.12961 0.08298 0.12421 -0.13038 0.05605 204 3PY -0.09433 0.09983 -0.00362 -0.02507 -0.05890 205 3PZ -0.16420 0.04538 0.35302 0.03011 -0.12733 206 20 H 1S 0.01563 0.00369 0.03209 -0.07498 -0.00421 207 2S 0.18839 0.01424 0.09361 -0.12057 -0.08935 208 3PX -0.05994 0.12858 0.10450 -0.01349 -0.06342 209 3PY -0.05127 -0.18001 -0.07260 -0.19303 0.03620 210 3PZ -0.05394 0.02168 0.01858 0.03015 -0.07057 211 21 H 1S -0.05274 0.01654 0.00740 0.03765 0.06488 212 2S 0.03872 -0.03577 -0.03970 -0.01403 0.05610 213 3PX -0.14616 0.04354 -0.05211 -0.14151 0.01549 214 3PY 0.01135 -0.14471 -0.03642 0.07655 0.02023 215 3PZ 0.08826 0.03499 -0.01576 -0.12961 0.06140 216 22 H 1S -0.01564 -0.00388 0.03206 0.07499 -0.00417 217 2S -0.18841 -0.01482 0.09351 0.12058 -0.08924 218 3PX 0.05990 -0.12923 0.10372 0.01350 -0.06334 219 3PY -0.05129 -0.18044 0.07151 -0.19304 -0.03615 220 3PZ 0.05389 -0.02180 0.01845 -0.03016 -0.07054 221 23 H 1S 0.05273 -0.01658 0.00731 -0.03765 0.06487 222 2S -0.03873 0.03601 -0.03947 0.01402 0.05608 223 3PX 0.14614 -0.04324 -0.05237 0.14151 0.01545 224 3PY 0.01137 -0.14494 0.03555 0.07652 -0.02029 225 3PZ -0.08829 -0.03488 -0.01596 0.12961 0.06142 196 197 198 199 200 V V V V V Eigenvalues -- 2.92611 2.94264 2.96852 3.01813 3.02577 1 1 C 1S 0.04043 0.03150 -0.06965 -0.03878 0.01697 2 2S 0.26444 -0.20117 -0.63042 -0.30483 0.17324 3 2PX 0.01775 -0.16974 0.10563 -0.11859 -0.11947 4 2PY -0.10101 0.05010 0.02149 0.06413 -0.00557 5 2PZ 0.07479 -0.01458 -0.07752 0.00887 -0.02117 6 3S -1.94476 -0.67842 3.71485 2.32624 -1.46433 7 3PX -1.35170 -0.34001 -0.39104 -0.24597 0.57598 8 3PY -0.52848 0.40658 0.96519 0.73811 -0.55063 9 3PZ -0.91393 -0.02261 1.11260 1.09637 -0.35126 10 4XX 0.06967 -0.03612 -0.09470 -0.08294 -0.19205 11 4YY -0.35137 0.04805 0.16520 0.14757 0.00189 12 4ZZ 0.27123 0.12289 0.08427 -0.07392 0.13320 13 4XY 0.18398 0.27780 0.07055 0.15677 -0.12127 14 4XZ 0.04110 -0.00960 0.27351 -0.03484 -0.32798 15 4YZ -0.20358 0.00165 -0.17096 0.00341 -0.07993 16 2 O 1S -0.02363 -0.02914 0.01217 -0.00966 -0.00379 17 2S -0.52525 -0.36887 0.23831 0.15232 -0.03801 18 2PX 0.01179 0.02205 -0.02272 -0.01237 -0.02641 19 2PY 0.01698 0.02357 0.01461 0.00166 -0.03632 20 2PZ 0.02417 0.01915 0.01835 0.01959 -0.04021 21 3S 1.96364 1.33708 -0.88990 -0.48679 0.05487 22 3PX -0.25333 -0.30703 0.41402 0.04647 -0.14111 23 3PY 0.48626 0.10134 -0.27545 -0.25207 0.21460 24 3PZ -0.03120 -0.09261 -0.09044 -0.23123 0.10265 25 4XX -0.11368 0.26992 -0.24438 0.05287 0.06806 26 4YY 0.17513 -0.44778 -0.01097 -0.20407 0.05517 27 4ZZ -0.05833 0.03656 0.26596 0.00395 -0.09615 28 4XY 0.27615 0.16241 0.00723 -0.05852 -0.22318 29 4XZ 0.19617 0.31000 0.11328 0.09564 -0.00340 30 4YZ 0.24378 0.10391 -0.00907 -0.11415 -0.00522 31 3 C 1S 0.00001 0.02997 0.00001 0.00000 0.00001 32 2S 0.00003 0.06696 -0.00002 -0.00002 0.00002 33 2PX 0.00000 -0.07433 0.00001 0.00000 -0.00001 34 2PY 0.52867 -0.00007 -0.09934 -0.20892 -0.00143 35 2PZ 0.00005 -0.00451 0.00002 -0.00001 0.00002 36 3S -0.00032 -0.74169 -0.00019 0.00000 -0.00021 37 3PX 0.00013 0.35614 0.00002 -0.00002 0.00006 38 3PY 0.27271 -0.00006 0.03340 -0.09701 -0.06656 39 3PZ 0.00008 0.14478 0.00004 0.00000 0.00003 40 4XX 0.00002 0.27482 -0.00001 0.00001 0.00000 41 4YY -0.00005 -0.43003 -0.00003 -0.00001 -0.00004 42 4ZZ 0.00000 0.09715 0.00003 0.00001 0.00002 43 4XY -0.39680 0.00002 -0.05699 0.22569 -0.06140 44 4XZ 0.00006 0.60623 -0.00001 0.00001 0.00003 45 4YZ -0.32941 0.00003 0.23727 0.09970 0.09280 46 4 C 1S -0.04043 0.03151 0.06964 0.03877 -0.01698 47 2S -0.26447 -0.20105 0.63050 0.30481 -0.17322 48 2PX -0.01769 -0.16975 -0.10556 0.11861 0.11952 49 2PY -0.10098 -0.05005 0.02149 0.06412 -0.00556 50 2PZ -0.07483 -0.01457 0.07753 -0.00887 0.02115 51 3S 1.94490 -0.67904 -3.71468 -2.32635 1.46450 52 3PX 1.35189 -0.34006 0.39125 0.24597 -0.57591 53 3PY -0.52865 -0.40644 0.96539 0.73823 -0.55069 54 3PZ 0.91400 -0.02293 -1.11253 -1.09639 0.35122 55 4XX -0.06960 -0.03608 0.09483 0.08296 0.19213 56 4YY 0.35137 0.04794 -0.16526 -0.14759 -0.00191 57 4ZZ -0.27127 0.12295 -0.08435 0.07392 -0.13329 58 4XY 0.18402 -0.27785 0.07063 0.15675 -0.12128 59 4XZ -0.04096 -0.00968 -0.27347 0.03485 0.32810 60 4YZ -0.20353 -0.00161 -0.17099 0.00338 -0.07996 61 5 H 1S 0.00002 0.07585 0.00001 0.00000 0.00001 62 2S 0.00002 0.10555 0.00000 0.00000 0.00001 63 3PX -0.00009 -0.46075 0.00000 0.00000 -0.00003 64 3PY 0.02967 -0.00001 -0.18646 -0.02376 -0.01233 65 3PZ -0.00002 -0.16377 -0.00001 0.00000 -0.00001 66 6 H 1S 0.00003 0.05866 0.00002 0.00000 0.00002 67 2S 0.00000 0.00864 0.00002 0.00001 0.00001 68 3PX -0.00006 -0.25088 -0.00002 -0.00001 -0.00004 69 3PY 0.05406 0.00002 0.08653 -0.07767 0.07272 70 3PZ -0.00006 -0.40365 0.00001 0.00000 -0.00001 71 7 O 1S 0.02363 -0.02915 -0.01217 0.00966 0.00379 72 2S 0.52521 -0.36898 -0.23825 -0.15233 0.03799 73 2PX -0.01179 0.02206 0.02270 0.01237 0.02641 74 2PY 0.01698 -0.02357 0.01463 0.00167 -0.03631 75 2PZ -0.02417 0.01915 -0.01835 -0.01959 0.04020 76 3S -1.96352 1.33748 0.88976 0.48682 -0.05478 77 3PX 0.25355 -0.30705 -0.41375 -0.04647 0.14127 78 3PY 0.48618 -0.10146 -0.27554 -0.25211 0.21455 79 3PZ 0.03137 -0.09255 0.09056 0.23120 -0.10253 80 4XX 0.11363 0.26991 0.24427 -0.05288 -0.06812 81 4YY -0.17520 -0.44770 0.01107 0.20410 -0.05516 82 4ZZ 0.05842 0.03648 -0.26597 -0.00398 0.09617 83 4XY 0.27600 -0.16253 0.00713 -0.05851 -0.22329 84 4XZ -0.19614 0.31000 -0.11336 -0.09564 0.00335 85 4YZ 0.24368 -0.10404 -0.00912 -0.11414 -0.00530 86 8 H 1S 0.07367 0.05505 0.09083 -0.06340 -0.02795 87 2S 0.13226 0.14309 -0.12571 -0.26200 0.02364 88 3PX -0.36546 0.19973 -0.20233 -0.07917 0.36158 89 3PY -0.19566 0.11329 -0.20093 0.01007 -0.01739 90 3PZ -0.06712 0.09958 0.05284 -0.05332 -0.04450 91 9 H 1S -0.07367 0.05506 -0.09086 0.06339 0.02794 92 2S -0.13224 0.14314 0.12565 0.26197 -0.02368 93 3PX 0.36549 0.19973 0.20231 0.07918 -0.36152 94 3PY -0.19570 -0.11326 -0.20092 0.01006 -0.01738 95 3PZ 0.06707 0.09956 -0.05292 0.05331 0.04446 96 10 C 1S 0.00742 -0.00931 0.02343 -0.02561 0.07315 97 2S -0.07424 -0.04159 0.04595 0.18502 0.12178 98 2PX 0.01664 0.00097 -0.04871 -0.01166 0.02120 99 2PY 0.10534 -0.04586 -0.08489 -0.01619 -0.13079 100 2PZ 0.01756 0.02108 -0.09458 -0.09409 -0.05280 101 3S -0.23886 0.26341 -0.01858 1.42504 -3.26430 102 3PX 0.02343 0.00002 0.00693 -0.00817 0.08206 103 3PY 0.38622 -0.02252 0.07592 0.23566 -0.76595 104 3PZ 0.20528 -0.12103 -0.04520 -0.77396 1.54025 105 4XX 0.07318 -0.02600 0.14993 -0.17608 0.40922 106 4YY 0.14277 0.01269 -0.19582 -0.01355 -0.33779 107 4ZZ -0.13885 0.02267 0.02190 0.01903 -0.04215 108 4XY 0.13915 0.00011 -0.13936 0.02643 0.04504 109 4XZ -0.06947 0.01354 0.17874 -0.00261 -0.12051 110 4YZ -0.15317 0.00193 -0.00839 0.11897 -0.21405 111 11 C 1S -0.00742 -0.00930 -0.02343 0.02561 -0.07316 112 2S 0.07417 -0.04159 -0.04596 -0.18501 -0.12182 113 2PX -0.01664 0.00098 0.04870 0.01166 -0.02123 114 2PY 0.10538 0.04585 -0.08489 -0.01619 -0.13074 115 2PZ -0.01755 0.02110 0.09457 0.09409 0.05280 116 3S 0.23908 0.26312 0.01864 -1.42509 3.26462 117 3PX -0.02340 0.00004 -0.00693 0.00819 -0.08213 118 3PY 0.38626 0.02255 0.07592 0.23561 -0.76581 119 3PZ -0.20537 -0.12087 0.04518 0.77398 -1.54041 120 4XX -0.07319 -0.02597 -0.14997 0.17609 -0.40928 121 4YY -0.14273 0.01271 0.19587 0.01353 0.33783 122 4ZZ 0.13884 0.02263 -0.02194 -0.01903 0.04217 123 4XY 0.13914 -0.00014 -0.13932 0.02642 0.04510 124 4XZ 0.06948 0.01351 -0.17875 0.00261 0.12052 125 4YZ -0.15320 -0.00189 -0.00837 0.11897 -0.21406 126 12 C 1S 0.01517 0.00356 -0.03782 -0.06334 0.04133 127 2S 0.18259 -0.06723 -0.45282 -0.73217 0.37865 128 2PX 0.09604 -0.03208 0.02006 -0.00089 -0.04273 129 2PY 0.06293 0.00408 0.13984 0.24089 -0.07685 130 2PZ -0.02370 0.02180 -0.04492 -0.00639 -0.12283 131 3S -0.58931 0.11929 2.00383 3.54766 -2.32049 132 3PX -0.44532 -0.02491 0.36122 0.15653 -0.26933 133 3PY 0.39308 0.14450 -0.95752 -1.42202 0.99557 134 3PZ -0.56931 -0.27084 -0.36367 0.05573 -0.63477 135 4XX 0.03333 0.04978 0.25700 0.06916 0.28803 136 4YY -0.00248 0.04269 0.07161 0.10235 0.00792 137 4ZZ -0.05881 -0.05121 -0.17591 0.10069 -0.39465 138 4XY -0.16645 0.03231 0.27312 -0.08613 -0.11964 139 4XZ -0.15795 0.04574 -0.01163 -0.02147 -0.08021 140 4YZ 0.02829 0.01527 -0.09028 -0.11321 0.01168 141 13 C 1S -0.00017 0.01276 0.00945 0.03394 0.01562 142 2S -0.21436 0.10359 -0.08357 0.49051 0.24285 143 2PX -0.00232 0.03099 -0.10452 0.00791 0.13232 144 2PY 0.01948 -0.03712 -0.05739 0.02302 -0.01641 145 2PZ 0.11363 -0.00109 -0.11677 -0.04584 0.05400 146 3S 0.34319 -0.31949 -0.50067 -2.48880 -0.28013 147 3PX 0.28786 -0.18296 -0.07578 -0.92865 -0.23506 148 3PY -0.42553 -0.05650 0.02895 0.97819 -0.02595 149 3PZ -0.31296 0.06232 -0.21359 -0.41364 -0.02948 150 4XX 0.23196 -0.04824 -0.07380 0.10251 0.13592 151 4YY -0.16196 0.01558 0.22964 -0.02522 -0.04243 152 4ZZ 0.00449 -0.01032 -0.05874 -0.21098 -0.21807 153 4XY -0.02028 -0.00967 0.06435 -0.22920 0.06474 154 4XZ 0.08627 -0.00847 -0.25387 0.25733 0.00401 155 4YZ -0.03216 0.00966 -0.17615 -0.15125 -0.19479 156 14 C 1S 0.00016 0.01276 -0.00945 -0.03393 -0.01562 157 2S 0.21438 0.10357 0.08355 -0.49050 -0.24284 158 2PX 0.00234 0.03102 0.10453 -0.00790 -0.13231 159 2PY 0.01949 0.03711 -0.05740 0.02303 -0.01640 160 2PZ -0.11362 -0.00105 0.11674 0.04583 -0.05400 161 3S -0.34317 -0.31931 0.50068 2.48878 0.28006 162 3PX -0.28788 -0.18287 0.07583 0.92874 0.23506 163 3PY -0.42550 0.05653 0.02897 0.97810 -0.02592 164 3PZ 0.31294 0.06231 0.21356 0.41365 0.02946 165 4XX -0.23194 -0.04817 0.07382 -0.10255 -0.13589 166 4YY 0.16194 0.01553 -0.22965 0.02526 0.04243 167 4ZZ -0.00453 -0.01035 0.05871 0.21096 0.21802 168 4XY -0.02024 0.00968 0.06431 -0.22918 0.06476 169 4XZ -0.08625 -0.00842 0.25385 -0.25735 -0.00404 170 4YZ -0.03213 -0.00963 -0.17615 -0.15123 -0.19478 171 15 C 1S -0.01517 0.00357 0.03782 0.06334 -0.04133 172 2S -0.18253 -0.06708 0.45291 0.73219 -0.37862 173 2PX -0.09601 -0.03206 -0.02005 0.00092 0.04275 174 2PY 0.06294 -0.00407 0.13984 0.24089 -0.07684 175 2PZ 0.02368 0.02177 0.04493 0.00639 0.12281 176 3S 0.58915 0.11868 -2.00376 -3.54749 2.32024 177 3PX 0.44533 -0.02498 -0.36126 -0.15658 0.26939 178 3PY 0.39293 -0.14473 -0.95754 -1.42198 0.99542 179 3PZ 0.56914 -0.27089 0.36358 -0.05578 0.63462 180 4XX -0.03330 0.04980 -0.25695 -0.06916 -0.28790 181 4YY 0.00248 0.04268 -0.07166 -0.10235 -0.00792 182 4ZZ 0.05878 -0.05124 0.17585 -0.10072 0.39453 183 4XY -0.16642 -0.03225 0.27308 -0.08616 -0.11959 184 4XZ 0.15789 0.04567 0.01166 0.02146 0.08017 185 4YZ 0.02829 -0.01528 -0.09022 -0.11320 0.01163 186 16 H 1S -0.01388 -0.05559 -0.04566 -0.12292 0.02707 187 2S -0.13738 -0.00888 0.12397 0.03417 -0.06027 188 3PX 0.18547 0.04425 -0.22893 0.03774 0.10938 189 3PY 0.09147 -0.00905 0.13884 0.30050 -0.11503 190 3PZ 0.10384 0.01077 0.13977 0.06826 0.15576 191 17 H 1S -0.02305 -0.02606 -0.04690 -0.04521 -0.00287 192 2S -0.08433 -0.00685 -0.07013 -0.13203 0.26998 193 3PX -0.06443 -0.00372 0.14590 -0.00338 -0.05191 194 3PY 0.09276 0.01825 0.00593 -0.00985 0.05630 195 3PZ 0.01552 0.06385 0.11146 -0.00651 0.16692 196 18 H 1S 0.02303 -0.02606 0.04690 0.04522 0.00284 197 2S 0.08434 -0.00683 0.07014 0.13204 -0.27000 198 3PX 0.06443 -0.00374 -0.14590 0.00338 0.05191 199 3PY 0.09277 -0.01827 0.00598 -0.00985 0.05630 200 3PZ -0.01549 0.06384 -0.11145 0.00651 -0.16686 201 19 H 1S 0.01388 -0.05558 0.04567 0.12291 -0.02706 202 2S 0.13736 -0.00894 -0.12400 -0.03418 0.06026 203 3PX -0.18546 0.04427 0.22891 -0.03773 -0.10938 204 3PY 0.09147 0.00904 0.13884 0.30050 -0.11500 205 3PZ -0.10378 0.01080 -0.13971 -0.06824 -0.15573 206 20 H 1S -0.03966 0.02264 -0.02155 -0.08533 -0.06088 207 2S -0.18857 -0.03458 -0.15221 0.12336 0.02131 208 3PX -0.08202 0.04359 -0.07783 -0.17104 -0.21062 209 3PY 0.08232 -0.01474 0.06085 -0.21542 0.07928 210 3PZ -0.06101 -0.02888 0.02048 -0.37010 -0.07811 211 21 H 1S 0.05909 0.06496 0.02887 -0.08343 -0.07680 212 2S -0.00167 0.04820 0.10793 0.12536 0.02283 213 3PX -0.01988 -0.00089 0.19609 -0.38590 -0.00474 214 3PY -0.00133 0.03356 -0.09621 -0.20995 -0.14776 215 3PZ -0.11465 0.04101 0.13929 0.14764 -0.02782 216 22 H 1S 0.03967 0.02264 0.02157 0.08534 0.06089 217 2S 0.18858 -0.03459 0.15225 -0.12335 -0.02128 218 3PX 0.08206 0.04356 0.07788 0.17104 0.21066 219 3PY 0.08231 0.01473 0.06084 -0.21545 0.07928 220 3PZ 0.06104 -0.02891 -0.02048 0.37009 0.07813 221 23 H 1S -0.05909 0.06496 -0.02889 0.08344 0.07681 222 2S 0.00167 0.04821 -0.10794 -0.12536 -0.02282 223 3PX 0.01990 -0.00091 -0.19611 0.38588 0.00471 224 3PY -0.00134 -0.03354 -0.09618 -0.20998 -0.14778 225 3PZ 0.11464 0.04099 -0.13931 -0.14765 0.02783 201 202 203 204 205 V V V V V Eigenvalues -- 3.09965 3.23784 3.24197 3.26768 3.28062 1 1 C 1S 0.03321 0.08898 -0.00405 -0.00384 -0.02261 2 2S -0.13241 0.38311 0.03820 0.01409 -0.02071 3 2PX -0.23781 -0.16491 -0.04368 -0.02877 -0.00130 4 2PY 0.12382 0.15919 -0.00644 -0.02073 -0.04852 5 2PZ -0.11039 0.09317 -0.03963 -0.05756 -0.06160 6 3S -1.37789 -3.84656 -0.10973 0.01694 0.44046 7 3PX -0.96647 -1.20027 -0.18489 -0.10623 0.03186 8 3PY 0.09413 -0.31609 0.04675 -0.03519 -0.02859 9 3PZ -0.29497 -1.61032 -0.09737 -0.01842 0.13355 10 4XX -0.29077 -0.31286 -0.06386 -0.06216 -0.04044 11 4YY 0.28429 0.27804 -0.01536 0.01595 -0.06164 12 4ZZ 0.11491 -0.04680 0.04750 0.03889 0.08256 13 4XY 0.26498 0.20936 0.06339 -0.02200 -0.01425 14 4XZ -0.14532 -0.10021 -0.04355 -0.06190 0.00571 15 4YZ 0.02708 -0.08173 0.05239 0.03711 0.04546 16 2 O 1S 0.01405 0.02617 0.00045 0.02020 -0.01380 17 2S -0.26880 -0.54266 -0.06674 -0.02348 0.08948 18 2PX 0.02218 0.02847 0.00977 -0.03399 -0.00931 19 2PY 0.01948 0.02780 0.02782 -0.07829 0.01899 20 2PZ 0.01972 0.01695 0.00578 -0.03404 0.01083 21 3S 0.72777 1.65603 0.20058 -0.22043 -0.08771 22 3PX -0.94757 -1.21014 -0.16852 -0.14509 0.14881 23 3PY -0.18239 0.08543 -0.01288 -0.10470 0.01248 24 3PZ -0.53522 -0.42334 -0.04353 -0.10267 0.02413 25 4XX 0.45601 0.48657 0.09099 0.06239 -0.06961 26 4YY -0.27607 -0.08083 -0.02326 -0.00863 -0.01773 27 4ZZ 0.04137 0.07339 0.00001 0.01514 -0.02558 28 4XY -0.26231 -0.19418 -0.00688 -0.15442 0.04301 29 4XZ 0.18998 0.14912 0.04615 -0.11083 0.02753 30 4YZ -0.22457 -0.09378 0.00033 -0.14249 0.01984 31 3 C 1S 0.00000 -0.00002 -0.01833 0.09437 -0.02855 32 2S 0.00000 0.00010 0.07954 -0.64038 0.22796 33 2PX 0.00000 0.00005 0.05901 -0.41333 0.09364 34 2PY -0.28852 -0.04965 0.00002 0.00002 -0.00001 35 2PZ -0.00001 0.00005 0.06894 -0.47524 0.11182 36 3S -0.00004 0.00020 0.28892 -0.49174 0.09351 37 3PX -0.00001 0.00005 0.04152 -0.43595 0.12314 38 3PY -0.51942 -0.45193 0.00027 0.00000 0.00001 39 3PZ 0.00000 -0.00002 -0.01354 -0.33627 0.11910 40 4XX 0.00000 0.00003 0.04861 -0.14892 0.01451 41 4YY -0.00002 -0.00013 -0.15299 0.94678 -0.24001 42 4ZZ 0.00001 0.00005 0.06756 -0.42047 0.07969 43 4XY 0.37246 0.12226 -0.00007 0.00000 0.00000 44 4XZ 0.00001 -0.00004 -0.04789 0.37651 -0.10918 45 4YZ 0.19242 0.06603 -0.00005 0.00006 -0.00002 46 4 C 1S -0.03322 -0.08898 -0.00394 -0.00385 -0.02260 47 2S 0.13244 -0.38310 0.03869 0.01406 -0.02068 48 2PX 0.23784 0.16487 -0.04389 -0.02876 -0.00131 49 2PY 0.12381 0.15922 0.00626 0.02074 0.04851 50 2PZ 0.11039 -0.09321 -0.03951 -0.05756 -0.06158 51 3S 1.37790 3.84664 -0.11445 0.01726 0.44014 52 3PX 0.96654 1.20014 -0.18630 -0.10613 0.03185 53 3PY 0.09407 -0.31630 -0.04633 0.03518 0.02864 54 3PZ 0.29499 1.61029 -0.09932 -0.01827 0.13347 55 4XX 0.29079 0.31281 -0.06423 -0.06214 -0.04046 56 4YY -0.28432 -0.27804 -0.01501 0.01595 -0.06160 57 4ZZ -0.11492 0.04689 0.04742 0.03888 0.08254 58 4XY 0.26500 0.20931 -0.06365 0.02202 0.01426 59 4XZ 0.14537 0.10019 -0.04368 -0.06189 0.00570 60 4YZ 0.02705 -0.08184 -0.05229 -0.03712 -0.04546 61 5 H 1S 0.00000 -0.00007 -0.08937 0.48271 -0.11379 62 2S 0.00000 -0.00006 -0.06844 0.49217 -0.15534 63 3PX 0.00000 -0.00002 -0.01994 0.11408 -0.01522 64 3PY -0.00305 0.02472 -0.00002 0.00004 -0.00001 65 3PZ 0.00000 0.00013 0.15376 -0.94088 0.24120 66 6 H 1S 0.00001 -0.00008 -0.09162 0.41497 -0.10038 67 2S 0.00001 -0.00009 -0.08992 0.44683 -0.12162 68 3PX 0.00000 0.00012 0.13240 -0.74550 0.19847 69 3PY -0.13207 -0.06746 0.00004 -0.00001 0.00000 70 3PZ -0.00001 -0.00003 -0.03646 0.19667 -0.04611 71 7 O 1S -0.01405 -0.02616 0.00048 0.02020 -0.01380 72 2S 0.26883 0.54262 -0.06739 -0.02343 0.08945 73 2PX -0.02219 -0.02845 0.00980 -0.03399 -0.00931 74 2PY 0.01948 0.02776 -0.02785 0.07829 -0.01899 75 2PZ -0.01972 -0.01694 0.00580 -0.03403 0.01083 76 3S -0.72781 -1.65595 0.20258 -0.22058 -0.08765 77 3PX 0.94764 1.21000 -0.16998 -0.14500 0.14875 78 3PY -0.18246 0.08542 0.01278 0.10472 -0.01250 79 3PZ 0.53523 0.42333 -0.04403 -0.10263 0.02411 80 4XX -0.45606 -0.48649 0.09158 0.06236 -0.06958 81 4YY 0.27613 0.08083 -0.02335 -0.00865 -0.01771 82 4ZZ -0.04141 -0.07339 0.00009 0.01515 -0.02557 83 4XY -0.26230 -0.19416 0.00710 0.15442 -0.04300 84 4XZ -0.19002 -0.14910 0.04633 -0.11083 0.02753 85 4YZ -0.22455 -0.09377 -0.00022 0.14249 -0.01984 86 8 H 1S 0.00206 -0.08947 -0.07570 -0.05417 -0.08332 87 2S -0.09321 0.05897 -0.01135 -0.02968 -0.05022 88 3PX -0.16665 -0.21586 0.01870 -0.02977 -0.02695 89 3PY 0.01413 0.08019 0.04629 0.00827 0.05522 90 3PZ 0.03348 -0.23048 -0.07880 -0.08527 -0.13281 91 9 H 1S -0.00205 0.08937 -0.07582 -0.05416 -0.08334 92 2S 0.09321 -0.05898 -0.01128 -0.02969 -0.05024 93 3PX 0.16664 0.21586 0.01844 -0.02975 -0.02695 94 3PY 0.01412 0.08010 -0.04639 -0.00826 -0.05522 95 3PZ -0.03348 0.23037 -0.07909 -0.08526 -0.13285 96 10 C 1S 0.00998 -0.00324 -0.00742 -0.01882 -0.05241 97 2S 0.21052 -0.57191 -0.09915 0.22269 0.54743 98 2PX -0.00364 0.01207 0.00506 0.02847 0.02162 99 2PY 0.29334 -0.26307 -0.03361 -0.04592 -0.21799 100 2PZ 0.05400 0.08438 0.00776 0.09687 0.39425 101 3S -1.10037 0.60148 0.23760 0.04375 0.43436 102 3PX 0.05665 0.04186 -0.01054 -0.03747 0.04372 103 3PY -0.62440 0.81622 -0.03233 -0.05179 -0.24778 104 3PZ 0.07995 0.20129 -0.10484 0.06479 0.33336 105 4XX 0.02589 0.08440 -0.02371 -0.10443 -0.30739 106 4YY 0.49389 -0.36495 0.01659 -0.07403 -0.14479 107 4ZZ -0.44546 0.51715 0.06282 0.04227 0.23875 108 4XY -0.02324 0.05443 0.00201 -0.00548 -0.03810 109 4XZ -0.01372 0.02528 0.02192 0.00842 0.04603 110 4YZ -0.27141 0.14713 0.00203 -0.10436 -0.46694 111 11 C 1S -0.00998 0.00323 -0.00742 -0.01882 -0.05240 112 2S -0.21053 0.57178 -0.09984 0.22273 0.54740 113 2PX 0.00366 -0.01209 0.00508 0.02847 0.02163 114 2PY 0.29334 -0.26301 0.03392 0.04590 0.21798 115 2PZ -0.05399 -0.08435 0.00787 0.09687 0.39426 116 3S 1.10032 -0.60114 0.23831 0.04367 0.43424 117 3PX -0.05671 -0.04181 -0.01048 -0.03747 0.04373 118 3PY -0.62442 0.81629 0.03137 0.05186 0.24778 119 3PZ -0.07996 -0.20138 -0.10460 0.06477 0.33345 120 4XX -0.02588 -0.08444 -0.02361 -0.10444 -0.30737 121 4YY -0.49385 0.36497 0.01616 -0.07401 -0.14485 122 4ZZ 0.44542 -0.51706 0.06345 0.04224 0.23881 123 4XY -0.02328 0.05447 -0.00207 0.00549 0.03810 124 4XZ 0.01369 -0.02523 0.02195 0.00842 0.04604 125 4YZ -0.27145 0.14719 -0.00219 0.10436 0.46690 126 12 C 1S 0.03483 0.02265 -0.01004 -0.01069 -0.01619 127 2S 0.04086 0.83802 0.03869 0.10450 0.30002 128 2PX -0.00337 0.01524 -0.07964 -0.00474 0.01692 129 2PY -0.14172 -0.15864 -0.06049 0.02213 0.05148 130 2PZ -0.16500 0.20556 -0.05030 0.00306 0.05650 131 3S -0.66854 -2.55362 0.07405 0.00192 -0.26437 132 3PX 0.01255 -0.41331 -0.16469 -0.03828 0.00452 133 3PY 0.66541 0.81988 -0.03874 0.01812 0.17319 134 3PZ 0.13316 -0.26336 -0.16040 0.03964 0.06541 135 4XX 0.15950 -0.25501 0.11879 -0.05181 -0.17465 136 4YY -0.15309 -0.20324 -0.08509 0.00104 0.01976 137 4ZZ -0.01938 0.05118 -0.07496 -0.03346 -0.04224 138 4XY 0.07172 0.01945 0.07689 0.01556 0.00131 139 4XZ -0.08001 -0.04913 0.12590 0.02854 -0.01342 140 4YZ 0.16643 -0.27831 0.05811 0.02059 0.01954 141 13 C 1S -0.01964 -0.03130 -0.07056 -0.01207 -0.00336 142 2S -0.12386 -0.37724 0.68559 0.09769 -0.12692 143 2PX -0.02689 0.09489 -0.30725 -0.04593 0.02940 144 2PY -0.01081 -0.00342 0.16866 0.02406 0.00667 145 2PZ 0.07009 -0.02875 -0.17209 -0.00515 0.03770 146 3S 0.97462 1.63384 0.27924 0.08460 0.20927 147 3PX 0.43530 0.68165 -0.40390 -0.06190 0.10486 148 3PY -0.39817 -0.60368 0.14289 0.03331 -0.02524 149 3PZ -0.23339 0.15203 -0.17404 -0.00787 0.14755 150 4XX 0.00238 0.03036 -0.19885 -0.02341 0.04270 151 4YY -0.00775 -0.04972 -0.28181 -0.04206 0.01025 152 4ZZ -0.03655 0.10223 0.19615 0.01811 -0.01361 153 4XY 0.00417 0.05268 -0.28996 -0.04745 0.00995 154 4XZ -0.06650 0.12136 -0.29906 -0.04175 0.05642 155 4YZ -0.01692 -0.02947 -0.15231 -0.00883 0.03396 156 14 C 1S 0.01963 0.03121 -0.07060 -0.01207 -0.00336 157 2S 0.12388 0.37806 0.68514 0.09773 -0.12694 158 2PX 0.02690 -0.09525 -0.30715 -0.04594 0.02942 159 2PY -0.01082 -0.00362 -0.16864 -0.02406 -0.00666 160 2PZ -0.07010 0.02853 -0.17214 -0.00515 0.03771 161 3S -0.97455 -1.63350 0.28129 0.08447 0.20932 162 3PX -0.43533 -0.68217 -0.40308 -0.06197 0.10490 163 3PY -0.39817 -0.60380 -0.14213 -0.03335 0.02528 164 3PZ 0.23338 -0.15226 -0.17383 -0.00788 0.14757 165 4XX -0.00238 -0.03059 -0.19878 -0.02340 0.04271 166 4YY 0.00774 0.04938 -0.28193 -0.04208 0.01026 167 4ZZ 0.03655 -0.10200 0.19629 0.01811 -0.01363 168 4XY 0.00417 0.05302 0.28991 0.04745 -0.00998 169 4XZ 0.06651 -0.12171 -0.29890 -0.04176 0.05644 170 4YZ -0.01692 -0.02927 0.15234 0.00883 -0.03398 171 15 C 1S -0.03483 -0.02266 -0.01001 -0.01070 -0.01619 172 2S -0.04087 -0.83803 0.03972 0.10443 0.30011 173 2PX 0.00337 -0.01536 -0.07962 -0.00474 0.01692 174 2PY -0.14173 -0.15854 0.06071 -0.02215 -0.05150 175 2PZ 0.16499 -0.20563 -0.05005 0.00304 0.05651 176 3S 0.66861 2.55354 0.07089 0.00217 -0.26458 177 3PX -0.01244 0.41312 -0.16515 -0.03824 0.00448 178 3PY 0.66541 0.81989 0.03774 -0.01807 -0.17332 179 3PZ -0.13312 0.26316 -0.16070 0.03965 0.06538 180 4XX -0.15948 0.25518 0.11848 -0.05179 -0.17468 181 4YY 0.15305 0.20314 -0.08535 0.00107 0.01978 182 4ZZ 0.01939 -0.05126 -0.07489 -0.03347 -0.04227 183 4XY 0.07172 0.01933 -0.07693 -0.01555 -0.00129 184 4XZ 0.08000 0.04923 0.12582 0.02854 -0.01342 185 4YZ 0.16648 -0.27833 -0.05779 -0.02061 -0.01953 186 16 H 1S 0.04814 0.16274 0.03389 -0.02687 -0.07214 187 2S -0.13809 -0.09998 0.03224 -0.03755 -0.12149 188 3PX -0.09212 -0.01021 0.02853 0.00258 -0.01225 189 3PY -0.21685 -0.11380 -0.05955 0.06503 0.16582 190 3PZ -0.05944 0.16695 0.00783 -0.01621 -0.04162 191 17 H 1S 0.00185 0.05487 -0.03606 -0.11025 -0.53284 192 2S 0.04698 -0.05117 0.00172 -0.11094 -0.51304 193 3PX 0.01430 0.01009 0.00423 0.02859 0.04766 194 3PY 0.30550 -0.31467 0.01641 0.13091 0.53584 195 3PZ -0.21048 0.12279 0.03723 0.17180 0.72247 196 18 H 1S -0.00184 -0.05494 -0.03598 -0.11026 -0.53284 197 2S -0.04698 0.05115 0.00166 -0.11094 -0.51303 198 3PX -0.01427 -0.01010 0.00424 0.02858 0.04763 199 3PY 0.30550 -0.31471 -0.01603 -0.13095 -0.53587 200 3PZ 0.21048 -0.12273 0.03736 0.17179 0.72246 201 19 H 1S -0.04815 -0.16268 0.03411 -0.02689 -0.07216 202 2S 0.13808 0.10003 0.03213 -0.03755 -0.12153 203 3PX 0.09207 0.01020 0.02851 0.00258 -0.01225 204 3PY -0.21685 -0.11369 0.05973 -0.06505 -0.16586 205 3PZ 0.05945 -0.16692 0.00803 -0.01623 -0.04163 206 20 H 1S -0.00552 -0.03568 -0.31863 -0.05679 -0.00391 207 2S -0.13730 -0.13578 -0.34458 -0.08094 -0.03908 208 3PX 0.01209 -0.06878 -0.46649 -0.09219 -0.01381 209 3PY 0.06365 0.00580 -0.21130 -0.03167 -0.00138 210 3PZ -0.00892 0.14309 0.35218 0.05441 -0.03840 211 21 H 1S 0.08980 0.15134 -0.31411 -0.03562 0.03056 212 2S 0.02707 -0.08438 -0.34439 -0.04243 0.08636 213 3PX 0.04425 0.04454 0.00824 0.00682 0.00911 214 3PY 0.01377 0.08038 -0.20672 -0.02187 0.02133 215 3PZ -0.05968 0.02156 -0.60865 -0.06953 0.07027 216 22 H 1S 0.00552 0.03531 -0.31866 -0.05678 -0.00392 217 2S 0.13729 0.13537 -0.34473 -0.08092 -0.03910 218 3PX -0.01208 0.06824 -0.46655 -0.09218 -0.01384 219 3PY 0.06365 0.00604 0.21132 0.03167 0.00139 220 3PZ 0.00894 -0.14267 0.35235 0.05439 -0.03837 221 23 H 1S -0.08981 -0.15171 -0.31392 -0.03563 0.03054 222 2S -0.02708 0.08397 -0.34448 -0.04242 0.08633 223 3PX -0.04423 -0.04451 0.00831 0.00682 0.00911 224 3PY 0.01378 0.08064 0.20663 0.02188 -0.02133 225 3PZ 0.05965 -0.02229 -0.60860 -0.06952 0.07024 206 207 208 209 210 V V V V V Eigenvalues -- 3.32418 3.36588 3.40758 3.42088 3.43592 1 1 C 1S -0.00613 0.04946 -0.04468 -0.00935 -0.02254 2 2S 0.09065 -0.65255 -0.10503 -0.09395 0.01938 3 2PX -0.04828 0.10922 -0.02565 0.02972 -0.04884 4 2PY -0.00835 0.04004 -0.05861 0.00443 -0.00817 5 2PZ -0.12809 0.41509 0.07147 0.07844 0.09516 6 3S -0.38009 0.30273 2.05704 0.25882 0.31374 7 3PX -0.20515 0.23019 -0.23066 -0.05847 -0.03329 8 3PY -0.00826 0.09595 0.30015 -0.01794 0.05144 9 3PZ -0.36437 0.81547 0.75996 0.07774 0.20214 10 4XX -0.18056 0.60334 0.14705 0.10222 0.07992 11 4YY 0.01507 0.22523 -0.18845 -0.02683 -0.07384 12 4ZZ 0.07469 -0.39515 -0.03742 -0.10319 -0.12873 13 4XY 0.01262 -0.08397 0.05412 -0.01209 0.01789 14 4XZ -0.02684 -0.04931 0.00308 -0.00372 -0.04979 15 4YZ 0.17585 -0.42376 -0.05660 -0.05728 -0.08683 16 2 O 1S 0.00808 0.00034 -0.01841 0.00464 -0.00184 17 2S -0.08273 0.11251 0.13276 0.01368 0.05998 18 2PX 0.00254 0.03284 -0.00558 0.00578 -0.00804 19 2PY 0.01556 -0.02604 -0.00524 -0.00260 -0.00542 20 2PZ -0.00478 0.00357 0.01201 0.00023 0.00630 21 3S 0.20133 -0.36374 -0.28348 -0.08332 -0.14906 22 3PX -0.28576 0.37078 0.33463 0.07341 0.12489 23 3PY -0.04230 -0.01962 -0.05608 0.00197 -0.03274 24 3PZ -0.08068 0.14405 0.01929 0.04203 -0.02143 25 4XX 0.17028 -0.22227 -0.16932 -0.02934 -0.03574 26 4YY -0.03646 0.02872 -0.04223 0.02778 -0.01738 27 4ZZ -0.00606 0.05509 -0.03327 0.02517 0.00578 28 4XY -0.05360 0.08471 0.08231 0.03819 -0.00125 29 4XZ 0.00821 -0.09991 -0.00144 -0.02434 -0.00321 30 4YZ -0.06531 0.07379 0.03541 0.01326 0.04207 31 3 C 1S 0.00000 0.01312 0.00000 0.00243 0.00245 32 2S 0.00001 0.13081 0.00002 0.00237 0.00973 33 2PX 0.00000 0.03069 0.00002 0.08260 -0.18925 34 2PY -0.06171 0.00000 0.00745 0.00000 -0.00002 35 2PZ 0.00000 -0.04398 0.00000 -0.06699 0.21296 36 3S -0.00002 -0.55046 -0.00008 -0.05373 -0.05625 37 3PX 0.00001 0.35678 0.00006 0.10773 -0.16860 38 3PY -0.14391 0.00000 0.14271 0.00001 -0.00008 39 3PZ 0.00000 -0.13154 0.00000 -0.08072 0.17412 40 4XX 0.00000 -0.01098 0.00002 0.13903 -0.36222 41 4YY -0.00001 0.01661 -0.00002 -0.02020 0.00247 42 4ZZ 0.00000 -0.07641 -0.00001 -0.11240 0.36221 43 4XY 0.08486 -0.00001 -0.01567 0.00000 0.00003 44 4XZ 0.00000 0.00406 -0.00001 -0.03102 0.07753 45 4YZ 0.01317 0.00001 -0.02180 0.00001 -0.00001 46 4 C 1S 0.00613 0.04945 0.04467 -0.00935 -0.02255 47 2S -0.09069 -0.65251 0.10495 -0.09388 0.01916 48 2PX 0.04829 0.10919 0.02567 0.02972 -0.04883 49 2PY -0.00837 -0.04004 -0.05862 -0.00443 0.00813 50 2PZ 0.12812 0.41505 -0.07139 0.07842 0.09535 51 3S 0.38018 0.30312 -2.05702 0.25850 0.31493 52 3PX 0.20519 0.23008 0.23069 -0.05843 -0.03320 53 3PY -0.00828 -0.09602 0.30016 0.01804 -0.05161 54 3PZ 0.36444 0.81548 -0.75975 0.07758 0.20302 55 4XX 0.18060 0.60330 -0.14696 0.10218 0.08022 56 4YY -0.01509 0.22508 0.18844 -0.02686 -0.07382 57 4ZZ -0.07467 -0.39501 0.03728 -0.10315 -0.12890 58 4XY 0.01262 0.08394 0.05411 0.01210 -0.01790 59 4XZ 0.02685 -0.04931 -0.00310 -0.00372 -0.04980 60 4YZ 0.17589 0.42379 -0.05648 0.05726 0.08703 61 5 H 1S 0.00000 0.13345 0.00002 0.08905 -0.22991 62 2S 0.00000 0.18624 0.00002 0.07220 -0.15251 63 3PX 0.00000 -0.04847 -0.00001 0.00249 -0.03115 64 3PY 0.02334 0.00000 -0.01224 0.00000 0.00000 65 3PZ 0.00001 -0.12617 -0.00002 -0.11373 0.32541 66 6 H 1S 0.00000 -0.01664 -0.00001 -0.09633 0.24595 67 2S 0.00000 -0.16154 -0.00003 -0.09350 0.17893 68 3PX 0.00000 0.05701 0.00003 0.13830 -0.32579 69 3PY -0.03376 0.00000 0.00645 0.00000 -0.00002 70 3PZ 0.00000 0.00744 -0.00001 -0.03225 0.09323 71 7 O 1S -0.00808 0.00034 0.01841 0.00464 -0.00185 72 2S 0.08276 0.11252 -0.13274 0.01366 0.06010 73 2PX -0.00253 0.03284 0.00557 0.00577 -0.00803 74 2PY 0.01557 0.02604 -0.00523 0.00260 0.00543 75 2PZ 0.00478 0.00357 -0.01200 0.00023 0.00631 76 3S -0.20142 -0.36375 0.28349 -0.08326 -0.14948 77 3PX 0.28582 0.37080 -0.33453 0.07336 0.12525 78 3PY -0.04231 0.01962 -0.05610 -0.00199 0.03277 79 3PZ 0.08069 0.14405 -0.01928 0.04204 -0.02136 80 4XX -0.17031 -0.22227 0.16926 -0.02932 -0.03591 81 4YY 0.03648 0.02871 0.04220 0.02779 -0.01735 82 4ZZ 0.00606 0.05507 0.03327 0.02516 0.00580 83 4XY -0.05360 -0.08470 0.08227 -0.03818 0.00119 84 4XZ -0.00822 -0.09991 0.00145 -0.02435 -0.00325 85 4YZ -0.06531 -0.07379 0.03538 -0.01325 -0.04213 86 8 H 1S 0.15906 0.54880 0.01431 0.06715 0.08613 87 2S 0.11259 0.60493 -0.11019 0.02881 0.06933 88 3PX 0.02164 0.03852 -0.04693 0.01123 0.03205 89 3PY -0.03551 -0.37665 -0.01670 -0.04377 -0.04768 90 3PZ 0.20063 0.78774 -0.00935 0.12283 0.10258 91 9 H 1S -0.15903 0.54889 -0.01418 0.06718 0.08591 92 2S -0.11256 0.60500 0.11031 0.02887 0.06900 93 3PX -0.02164 0.03853 0.04696 0.01125 0.03202 94 3PY -0.03547 0.37663 -0.01663 0.04378 0.04756 95 3PZ -0.20058 0.78788 0.00951 0.12288 0.10231 96 10 C 1S 0.00744 -0.00346 -0.05155 0.01686 -0.00601 97 2S -0.08811 0.14181 0.18392 -0.04089 0.14175 98 2PX -0.00486 0.00192 -0.00432 0.00226 -0.01044 99 2PY 0.11851 -0.03787 -0.19001 -0.00400 0.03671 100 2PZ -0.09077 0.08396 0.02270 0.04552 -0.16575 101 3S -0.19771 0.07266 1.77487 -0.13675 -0.13613 102 3PX 0.00183 -0.02174 -0.05701 0.03858 -0.01870 103 3PY -0.13465 -0.06621 0.40360 -0.00999 0.13933 104 3PZ -0.04533 0.09666 -0.72105 0.07979 -0.10579 105 4XX 0.06686 -0.05634 -0.23566 0.03353 -0.00569 106 4YY 0.04833 -0.00142 -0.19722 0.07164 -0.06222 107 4ZZ -0.11016 0.00235 0.15756 -0.00286 -0.07212 108 4XY 0.01599 -0.01939 -0.01450 -0.00269 0.00915 109 4XZ 0.00122 0.06406 0.06678 -0.02559 0.00358 110 4YZ 0.16459 -0.10874 -0.12554 -0.02945 0.12960 111 11 C 1S -0.00744 -0.00347 0.05155 0.01686 -0.00603 112 2S 0.08816 0.14182 -0.18386 -0.04092 0.14189 113 2PX 0.00487 0.00192 0.00430 0.00226 -0.01044 114 2PY 0.11852 0.03790 -0.19003 0.00398 -0.03667 115 2PZ 0.09081 0.08396 -0.02279 0.04551 -0.16574 116 3S 0.19771 0.07287 -1.77487 -0.13694 -0.13549 117 3PX -0.00184 -0.02174 0.05702 0.03859 -0.01875 118 3PY -0.13464 0.06613 0.40350 0.01002 -0.13942 119 3PZ 0.04537 0.09660 0.72098 0.07988 -0.10610 120 4XX -0.06687 -0.05637 0.23565 0.03356 -0.00580 121 4YY -0.04835 -0.00146 0.19720 0.07165 -0.06221 122 4ZZ 0.11018 0.00239 -0.15760 -0.00286 -0.07214 123 4XY 0.01599 0.01938 -0.01449 0.00269 -0.00914 124 4XZ -0.00121 0.06408 -0.06678 -0.02560 0.00362 125 4YZ 0.16463 0.10874 -0.12558 0.02944 -0.12951 126 12 C 1S -0.00101 0.01369 0.01257 0.01080 -0.06702 127 2S 0.17822 0.11821 -1.10809 -0.04747 0.55629 128 2PX 0.04414 -0.05827 0.06143 -0.01245 -0.00990 129 2PY 0.29818 -0.03153 -0.20368 -0.06664 0.39696 130 2PZ 0.05516 0.05327 0.02153 0.00287 0.01320 131 3S -0.30646 -0.54016 2.25939 -0.14392 0.20367 132 3PX 0.08286 -0.21028 0.27303 -0.04978 -0.02741 133 3PY 0.49679 0.16493 -1.72197 -0.10032 0.74811 134 3PZ 0.18910 0.08150 -0.04135 0.08164 0.10751 135 4XX -0.30621 -0.05791 0.39774 0.03984 -0.49802 136 4YY 0.41660 -0.04797 -0.23297 -0.08891 0.54169 137 4ZZ -0.08652 0.04378 0.43192 0.08939 -0.49986 138 4XY 0.01154 0.01855 -0.03783 0.03719 0.03666 139 4XZ -0.07537 0.09043 -0.08170 0.03332 0.02908 140 4YZ 0.02655 -0.08545 -0.07571 -0.09593 0.01430 141 13 C 1S 0.03646 -0.02009 0.05937 -0.00109 -0.03588 142 2S -0.43154 -0.01049 -0.30927 0.01806 0.18428 143 2PX 0.24287 0.01990 0.09769 -0.26824 0.00717 144 2PY -0.22398 0.03434 -0.24381 0.00431 0.01658 145 2PZ 0.16522 -0.09146 0.00145 0.48749 0.10531 146 3S 0.17924 0.27555 -1.37820 0.02813 0.23686 147 3PX 0.54739 0.13721 -0.11995 -0.25897 0.07064 148 3PY -0.38297 -0.03269 0.05608 0.02565 -0.05494 149 3PZ 0.16046 -0.12600 0.04311 0.45157 0.10354 150 4XX 0.07725 -0.07237 -0.02857 0.43729 0.02208 151 4YY 0.32561 -0.07113 0.48613 -0.00263 -0.13443 152 4ZZ -0.21235 0.09061 -0.21680 -0.44300 -0.13849 153 4XY 0.30652 -0.00344 0.11887 -0.23259 -0.01413 154 4XZ 0.21513 0.04208 0.19643 -0.37193 -0.05227 155 4YZ 0.19360 -0.10153 0.03015 0.41312 0.07486 156 14 C 1S -0.03646 -0.02008 -0.05939 -0.00110 -0.03584 157 2S 0.43149 -0.01057 0.30938 0.01808 0.18418 158 2PX -0.24288 0.01992 -0.09767 -0.26825 0.00722 159 2PY -0.22396 -0.03428 -0.24381 -0.00433 -0.01647 160 2PZ -0.16522 -0.09145 -0.00148 0.48750 0.10532 161 3S -0.17920 0.27535 1.37835 0.02830 0.23607 162 3PX -0.54739 0.13720 0.12004 -0.25896 0.07051 163 3PY -0.38292 0.03275 0.05611 -0.02561 0.05483 164 3PZ -0.16045 -0.12598 -0.04313 0.45158 0.10366 165 4XX -0.07719 -0.07238 0.02852 0.43733 0.02208 166 4YY -0.32566 -0.07103 -0.48623 -0.00268 -0.13418 167 4ZZ 0.21235 0.09059 0.21680 -0.44301 -0.13862 168 4XY 0.30649 0.00342 0.11881 0.23258 0.01404 169 4XZ -0.21509 0.04213 -0.19640 -0.37198 -0.05220 170 4YZ 0.19359 0.10150 0.03018 -0.41308 -0.07489 171 15 C 1S 0.00101 0.01370 -0.01260 0.01080 -0.06703 172 2S -0.17823 0.11805 1.10842 -0.04734 0.55581 173 2PX -0.04414 -0.05824 -0.06144 -0.01246 -0.00986 174 2PY 0.29819 0.03157 -0.20386 0.06662 -0.39690 175 2PZ -0.05512 0.05327 -0.02155 0.00288 0.01313 176 3S 0.30638 -0.53982 -2.25926 -0.14421 0.20498 177 3PX -0.08282 -0.21026 -0.27313 -0.04982 -0.02717 178 3PY 0.49681 -0.16470 -1.72236 0.10011 -0.74733 179 3PZ -0.18904 0.08141 0.04126 0.08163 0.10743 180 4XX 0.30619 -0.05784 -0.39799 0.03978 -0.49783 181 4YY -0.41662 -0.04799 0.23324 -0.08889 0.54161 182 4ZZ 0.08655 0.04387 -0.43218 0.08937 -0.49972 183 4XY 0.01149 -0.01856 -0.03781 -0.03719 -0.03659 184 4XZ 0.07537 0.09042 0.08169 0.03334 0.02898 185 4YZ 0.02653 0.08545 -0.07569 0.09591 -0.01427 186 16 H 1S -0.33160 0.05138 0.36796 0.09641 -0.56672 187 2S -0.31504 -0.01037 0.69207 0.09741 -0.61546 188 3PX -0.04546 0.03669 -0.05197 -0.01554 0.01526 189 3PY 0.51101 -0.05648 -0.56670 -0.13332 0.82261 190 3PZ -0.04037 0.00901 -0.00621 0.02460 0.03638 191 17 H 1S -0.14088 -0.10573 0.15650 -0.01793 0.13378 192 2S -0.06368 -0.11459 -0.05238 -0.01472 0.13937 193 3PX 0.01995 0.00048 -0.01177 -0.00087 -0.00855 194 3PY 0.13861 0.08934 -0.17263 0.00081 -0.09834 195 3PZ 0.19295 0.14412 -0.23726 0.02291 -0.14062 196 18 H 1S 0.14084 -0.10571 -0.15643 -0.01795 0.13384 197 2S 0.06363 -0.11459 0.05245 -0.01472 0.13935 198 3PX -0.01994 0.00047 0.01176 -0.00087 -0.00855 199 3PY 0.13857 -0.08932 -0.17259 -0.00082 0.09838 200 3PZ -0.19288 0.14410 0.23719 0.02294 -0.14074 201 19 H 1S 0.33162 0.05143 -0.36823 0.09638 -0.56660 202 2S 0.31505 -0.01027 -0.69239 0.09734 -0.61519 203 3PX 0.04549 0.03668 0.05196 -0.01552 0.01517 204 3PY 0.51103 0.05656 -0.56711 0.13327 -0.82243 205 3PZ 0.04040 0.00902 0.00620 0.02461 0.03631 206 20 H 1S -0.25289 0.04729 -0.26147 -0.48357 -0.08504 207 2S -0.35240 0.04520 -0.28306 -0.41593 -0.08373 208 3PX -0.32041 0.03748 -0.36097 -0.55699 -0.13898 209 3PY -0.12375 0.02004 -0.18654 -0.28642 -0.06976 210 3PZ 0.29787 -0.02831 0.16271 0.31579 0.02470 211 21 H 1S -0.24439 -0.12782 -0.25097 0.45831 0.06118 212 2S -0.33373 -0.15943 -0.28735 0.38140 0.03465 213 3PX 0.03989 -0.01488 -0.06312 0.08431 -0.03222 214 3PY -0.12175 -0.10307 -0.17233 0.28104 0.01494 215 3PZ -0.49862 -0.16093 -0.31154 0.60330 0.07599 216 22 H 1S 0.25290 0.04724 0.26149 -0.48354 -0.08515 217 2S 0.35240 0.04513 0.28307 -0.41590 -0.08383 218 3PX 0.32041 0.03740 0.36096 -0.55693 -0.13914 219 3PY -0.12376 -0.02000 -0.18656 0.28644 0.06985 220 3PZ -0.29788 -0.02827 -0.16274 0.31578 0.02477 221 23 H 1S 0.24440 -0.12787 0.25092 0.45832 0.06103 222 2S 0.33375 -0.15950 0.28730 0.38142 0.03447 223 3PX -0.03989 -0.01487 0.06308 0.08429 -0.03224 224 3PY -0.12177 0.10310 -0.17231 -0.28108 -0.01484 225 3PZ 0.49864 -0.16100 0.31146 0.60330 0.07582 211 212 213 214 215 V V V V V Eigenvalues -- 3.43804 3.46300 3.54861 3.68314 4.06984 1 1 C 1S -0.03076 0.03304 0.00757 0.00163 -0.03123 2 2S 0.14792 -0.45316 -0.00014 0.16796 0.32524 3 2PX 0.03647 0.09752 -0.01070 -0.00370 -0.05916 4 2PY -0.01127 0.20454 0.00490 0.02088 0.04565 5 2PZ 0.01029 0.38547 -0.04387 0.00869 -0.02591 6 3S 0.32120 0.38948 -0.00910 -0.56243 -0.97371 7 3PX -0.03892 0.40057 -0.00925 -0.15952 -0.55702 8 3PY -0.01922 0.27891 -0.10878 -0.17852 0.13702 9 3PZ 0.13276 1.23692 0.14546 -0.34071 -0.19954 10 4XX -0.04986 0.48473 -0.06042 -0.12282 -0.18229 11 4YY -0.11460 0.35949 0.07886 0.00752 -0.09506 12 4ZZ -0.03649 -0.56225 0.04583 -0.03929 -0.11636 13 4XY 0.00612 -0.07691 0.03526 -0.05392 -0.05202 14 4XZ 0.07093 -0.08183 0.02190 -0.01632 -0.05200 15 4YZ 0.00087 -0.44409 0.01872 0.01815 -0.01669 16 2 O 1S -0.00856 0.00881 -0.00657 -0.01578 -0.39012 17 2S 0.01394 0.07543 0.00626 -0.05596 -0.45092 18 2PX -0.01067 0.03756 -0.00632 -0.00448 0.06629 19 2PY 0.00570 -0.02006 -0.00473 -0.00130 -0.13400 20 2PZ -0.00116 0.01394 -0.00059 0.00426 -0.00806 21 3S 0.09456 -0.50048 0.01896 0.37955 4.93724 22 3PX 0.13458 0.35250 -0.01049 -0.14010 -0.36924 23 3PY 0.08408 -0.00415 0.01130 0.05718 0.91327 24 3PZ 0.10103 0.07316 -0.03366 -0.03387 0.03534 25 4XX -0.12433 -0.16067 -0.01222 -0.00333 -1.15955 26 4YY 0.02318 0.08920 -0.03771 -0.04494 -1.23403 27 4ZZ 0.03609 0.05391 -0.01018 -0.06908 -1.34221 28 4XY 0.12590 0.02937 -0.01919 -0.03826 0.00471 29 4XZ 0.02200 -0.06239 0.02524 0.00613 0.06299 30 4YZ -0.02033 0.09331 -0.02169 -0.02826 0.07407 31 3 C 1S -0.00424 0.00000 0.00000 0.00000 -0.06234 32 2S 0.14776 0.00002 0.00000 0.00000 0.65448 33 2PX 0.54344 0.00005 0.00000 0.00000 0.04578 34 2PY 0.00001 0.04746 -0.01777 -0.01738 0.00000 35 2PZ -0.52220 -0.00003 0.00000 0.00000 0.04325 36 3S -0.30891 -0.00004 0.00000 0.00001 -2.42316 37 3PX 0.65178 0.00006 0.00000 0.00000 0.62448 38 3PY -0.00003 0.13407 -0.01069 -0.00004 -0.00002 39 3PZ -0.43626 -0.00001 0.00000 0.00000 0.59733 40 4XX 0.94617 0.00008 0.00000 0.00000 -0.43689 41 4YY -0.15200 -0.00003 0.00000 0.00000 -0.10051 42 4ZZ -0.91955 -0.00007 0.00000 0.00000 -0.38988 43 4XY 0.00002 -0.13089 0.01944 0.01414 0.00000 44 4XZ -0.21464 -0.00003 0.00000 0.00000 0.04150 45 4YZ 0.00004 0.01063 0.01553 -0.00189 0.00002 46 4 C 1S -0.03076 -0.03306 -0.00757 -0.00163 -0.03123 47 2S 0.14775 0.45329 0.00013 -0.16795 0.32515 48 2PX 0.03649 -0.09753 0.01071 0.00369 -0.05915 49 2PY 0.01122 0.20458 0.00489 0.02088 -0.04564 50 2PZ 0.01044 -0.38548 0.04388 -0.00869 -0.02592 51 3S 0.32180 -0.38932 0.00910 0.56247 -0.97331 52 3PX -0.03886 -0.40062 0.00924 0.15952 -0.55697 53 3PY 0.01909 0.27903 -0.10877 -0.17854 -0.13710 54 3PZ 0.13332 -1.23691 -0.14549 0.34071 -0.19945 55 4XX -0.04966 -0.48480 0.06043 0.12282 -0.18227 56 4YY -0.11452 -0.35951 -0.07887 -0.00753 -0.09504 57 4ZZ -0.03666 0.56218 -0.04583 0.03930 -0.11633 58 4XY -0.00612 -0.07692 0.03526 -0.05393 0.05202 59 4XZ 0.07091 0.08185 -0.02190 0.01632 -0.05199 60 4YZ -0.00072 -0.44423 0.01871 0.01815 0.01669 61 5 H 1S 0.61680 0.00005 0.00000 0.00000 0.27032 62 2S 0.47246 0.00003 0.00000 0.00000 0.01414 63 3PX 0.04338 0.00000 0.00000 0.00000 -0.04152 64 3PY 0.00004 -0.02911 -0.00226 0.01224 0.00000 65 3PZ -0.83211 -0.00006 0.00000 0.00000 -0.10109 66 6 H 1S -0.65459 -0.00005 0.00000 0.00000 0.28350 67 2S -0.56567 -0.00005 0.00000 0.00000 0.13023 68 3PX 0.93124 0.00008 0.00000 0.00000 -0.15937 69 3PY -0.00001 0.05835 -0.00078 -0.00798 0.00000 70 3PZ -0.25358 -0.00002 0.00000 0.00000 -0.01464 71 7 O 1S -0.00856 -0.00881 0.00657 0.01578 -0.39010 72 2S 0.01400 -0.07542 -0.00626 0.05596 -0.45088 73 2PX -0.01066 -0.03758 0.00632 0.00448 0.06628 74 2PY -0.00569 -0.02006 -0.00473 -0.00130 0.13398 75 2PZ -0.00116 -0.01394 0.00059 -0.00426 -0.00805 76 3S 0.09433 0.50052 -0.01897 -0.37957 4.93690 77 3PX 0.13477 -0.35244 0.01050 0.14011 -0.36919 78 3PY -0.08408 -0.00417 0.01129 0.05718 -0.91320 79 3PZ 0.10105 -0.07315 0.03366 0.03388 0.03527 80 4XX -0.12443 0.16064 0.01222 0.00332 -1.15948 81 4YY 0.02320 -0.08921 0.03772 0.04494 -1.23394 82 4ZZ 0.03611 -0.05389 0.01018 0.06908 -1.34213 83 4XY -0.12593 0.02933 -0.01919 -0.03826 -0.00473 84 4XZ 0.02197 0.06241 -0.02525 -0.00614 0.06298 85 4YZ 0.02029 0.09331 -0.02169 -0.02827 -0.07406 86 8 H 1S -0.02117 -0.64086 0.01309 0.01225 0.06486 87 2S 0.00194 -0.75432 -0.02689 0.09513 0.04914 88 3PX 0.04858 -0.02772 -0.01584 0.01524 0.01524 89 3PY 0.01635 0.32337 -0.00617 0.00984 -0.00424 90 3PZ -0.04104 -0.79939 0.05346 -0.00137 0.00616 91 9 H 1S -0.02136 0.64080 -0.01309 -0.01226 0.06488 92 2S 0.00169 0.75426 0.02688 -0.09514 0.04913 93 3PX 0.04855 0.02775 0.01583 -0.01523 0.01524 94 3PY -0.01645 0.32326 -0.00617 0.00984 0.00425 95 3PZ -0.04130 0.79934 -0.05345 0.00136 0.00617 96 10 C 1S 0.00455 0.01761 -0.00830 -0.11258 0.05750 97 2S -0.11985 0.07224 -0.02947 0.40144 -0.53514 98 2PX -0.01761 -0.00531 -0.00595 0.02628 0.00483 99 2PY -0.00929 0.11046 -0.08310 -0.27214 -0.06664 100 2PZ -0.06303 0.01486 -0.03853 0.32914 0.00916 101 3S 0.09592 -0.49565 0.21455 1.34677 0.00001 102 3PX 0.01064 -0.03618 -0.02721 0.01012 0.06805 103 3PY 0.06940 -0.27480 0.22593 0.22586 0.05404 104 3PZ -0.15950 0.09045 0.03297 0.12589 -0.11079 105 4XX 0.03305 0.03229 0.01151 -0.54061 0.24605 106 4YY 0.03512 0.18605 -0.16767 -0.32424 0.26840 107 4ZZ 0.03621 -0.15018 0.08720 0.08983 0.27368 108 4XY 0.00094 -0.01171 -0.00795 -0.06285 0.00097 109 4XZ 0.00240 0.03764 0.02771 0.05273 -0.04590 110 4YZ 0.06779 -0.03430 0.05969 -0.83762 0.00902 111 11 C 1S 0.00454 -0.01761 0.00830 0.11258 0.05750 112 2S -0.11980 -0.07220 0.02946 -0.40144 -0.53516 113 2PX -0.01761 0.00531 0.00595 -0.02630 0.00484 114 2PY 0.00929 0.11045 -0.08310 -0.27212 0.06664 115 2PZ -0.06302 -0.01494 0.03853 -0.32915 0.00917 116 3S 0.09627 0.49569 -0.21456 -1.34675 0.00026 117 3PX 0.01062 0.03616 0.02723 -0.01010 0.06805 118 3PY -0.06944 -0.27486 0.22592 0.22586 -0.05413 119 3PZ -0.15970 -0.09057 -0.03296 -0.12590 -0.11093 120 4XX 0.03301 -0.03230 -0.01151 0.54059 0.24605 121 4YY 0.03515 -0.18608 0.16767 0.32431 0.26842 122 4ZZ 0.03620 0.15017 -0.08719 -0.08989 0.27369 123 4XY -0.00093 -0.01172 -0.00793 -0.06286 -0.00097 124 4XZ 0.00242 -0.03765 -0.02770 -0.05279 -0.04590 125 4YZ -0.06774 -0.03438 0.05970 -0.83760 -0.00901 126 12 C 1S -0.02076 -0.01701 -0.00196 -0.00311 -0.02094 127 2S 0.25763 0.11388 -0.03305 0.09390 0.12708 128 2PX -0.00519 0.05672 -0.01500 -0.00623 0.03808 129 2PY 0.15489 0.05023 -0.03636 0.18485 -0.02342 130 2PZ -0.01987 -0.08251 0.03663 -0.01792 -0.02899 131 3S -0.21123 0.23409 0.09050 0.00789 0.15741 132 3PX -0.00730 0.36128 0.14350 -0.03451 -0.17299 133 3PY 0.36566 0.14022 -0.15207 0.32919 -0.06814 134 3PZ 0.02765 0.10451 -0.28585 -0.05603 -0.18088 135 4XX -0.17694 -0.02025 0.00842 -0.14317 -0.01827 136 4YY 0.20960 0.04236 -0.06027 0.42865 -0.15129 137 4ZZ -0.20300 -0.12811 0.05067 -0.31686 -0.07613 138 4XY 0.00441 0.03873 0.04367 0.00917 0.00377 139 4XZ -0.02462 -0.10061 0.02250 -0.01247 -0.00439 140 4YZ 0.04005 0.12913 -0.12491 -0.06277 0.02520 141 13 C 1S -0.01704 0.01301 0.00027 0.00106 -0.05895 142 2S 0.09126 -0.00518 0.05377 -0.14619 0.52871 143 2PX 0.05372 0.03628 -0.24722 -0.00485 0.02833 144 2PY 0.00175 -0.05444 0.00498 0.02412 -0.04036 145 2PZ -0.01664 0.06459 0.46044 0.00311 -0.01010 146 3S 0.16052 -0.15139 -0.15339 0.30854 -0.14757 147 3PX 0.07909 0.01491 -0.56938 0.08810 -0.23498 148 3PY 0.00006 0.08127 0.07776 -0.18966 -0.02621 149 3PZ -0.01524 0.27008 0.96407 0.18513 0.03568 150 4XX -0.05765 0.03047 0.49468 0.09686 -0.31271 151 4YY -0.05865 0.11627 -0.01010 -0.01081 -0.22906 152 4ZZ -0.01808 -0.12847 -0.51690 0.05588 -0.29441 153 4XY 0.02920 0.06802 -0.25572 0.04987 -0.00202 154 4XZ 0.03905 0.00054 -0.41370 -0.04100 0.00762 155 4YZ -0.02583 0.07455 0.46091 0.02336 0.01911 156 14 C 1S -0.01702 -0.01303 -0.00027 -0.00106 -0.05895 157 2S 0.09119 0.00526 -0.05378 0.14620 0.52869 158 2PX 0.05374 -0.03627 0.24721 0.00485 0.02833 159 2PY -0.00169 -0.05445 0.00498 0.02412 0.04036 160 2PZ -0.01663 -0.06458 -0.46044 -0.00311 -0.01010 161 3S 0.16014 0.15150 0.15339 -0.30855 -0.14767 162 3PX 0.07904 -0.01485 0.56938 -0.08811 -0.23499 163 3PY -0.00011 0.08131 0.07774 -0.18964 0.02618 164 3PZ -0.01515 -0.27004 -0.96407 -0.18514 0.03569 165 4XX -0.05765 -0.03048 -0.49470 -0.09686 -0.31270 166 4YY -0.05852 -0.11634 0.01012 0.01080 -0.22904 167 4ZZ -0.01815 0.12845 0.51692 -0.05588 -0.29440 168 4XY -0.02924 0.06800 -0.25568 0.04988 0.00203 169 4XZ 0.03909 -0.00053 0.41373 0.04101 0.00761 170 4YZ 0.02580 0.07453 0.46085 0.02336 -0.01911 171 15 C 1S -0.02077 0.01698 0.00196 0.00311 -0.02095 172 2S 0.25741 -0.11359 0.03304 -0.09393 0.12702 173 2PX -0.00517 -0.05669 0.01500 0.00623 0.03809 174 2PY -0.15486 0.05004 -0.03635 0.18484 0.02341 175 2PZ -0.01990 0.08249 -0.03663 0.01793 -0.02898 176 3S -0.21053 -0.23404 -0.09050 -0.00792 0.15768 177 3PX -0.00715 -0.36124 -0.14349 0.03452 -0.17292 178 3PY -0.36528 0.13984 -0.15207 0.32917 0.06830 179 3PZ 0.02764 -0.10448 0.28585 0.05604 -0.18084 180 4XX -0.17687 0.02003 -0.00840 0.14318 -0.01825 181 4YY 0.20956 -0.04209 0.06026 -0.42862 -0.15130 182 4ZZ -0.20296 0.12788 -0.05068 0.31686 -0.07615 183 4XY -0.00438 0.03869 0.04366 0.00913 -0.00377 184 4XZ -0.02467 0.10060 -0.02251 0.01247 -0.00439 185 4YZ -0.04005 0.12906 -0.12489 -0.06282 -0.02521 186 16 H 1S -0.20837 -0.10212 0.05825 -0.29075 0.05483 187 2S -0.24882 -0.13052 0.07344 -0.23221 0.06335 188 3PX -0.00144 -0.08356 -0.03895 0.01172 0.05565 189 3PY 0.32013 0.13184 -0.07002 0.35112 -0.07296 190 3PZ 0.01043 -0.04783 0.08438 0.09953 0.02377 191 17 H 1S 0.05516 -0.02360 -0.01517 0.58681 -0.03270 192 2S 0.07948 0.01905 -0.00692 0.33827 0.09391 193 3PX -0.01559 0.00176 0.00256 -0.04805 -0.00210 194 3PY -0.04913 0.09019 -0.05340 -0.37653 0.00888 195 3PZ -0.04867 -0.00820 0.04934 -0.64264 0.01517 196 18 H 1S 0.05518 0.02365 0.01517 -0.58681 -0.03270 197 2S 0.07946 -0.01898 0.00692 -0.33826 0.09387 198 3PX -0.01559 -0.00176 -0.00257 0.04804 -0.00210 199 3PY 0.04915 0.09023 -0.05340 -0.37656 -0.00887 200 3PZ -0.04873 0.00815 -0.04934 0.64262 0.01517 201 19 H 1S -0.20832 0.10182 -0.05823 0.29074 0.05483 202 2S -0.24871 0.13021 -0.07343 0.23221 0.06337 203 3PX -0.00149 0.08356 0.03895 -0.01171 0.05564 204 3PY -0.32005 0.13141 -0.07000 0.35111 0.07296 205 3PZ 0.01040 0.04785 -0.08438 -0.09951 0.02377 206 20 H 1S 0.03386 -0.00345 0.56950 0.06210 0.04349 207 2S 0.01983 0.01211 0.55788 -0.00612 -0.11054 208 3PX 0.02920 -0.02196 0.55854 0.03865 0.03717 209 3PY 0.01947 -0.01592 0.23090 0.04917 0.00012 210 3PZ -0.03003 0.03732 -0.31098 0.02560 -0.02119 211 21 H 1S -0.03570 -0.13003 -0.57007 -0.00459 0.09347 212 2S -0.04652 -0.18721 -0.52556 -0.08975 -0.03587 213 3PX -0.02067 0.00911 -0.09326 0.04085 0.00571 214 3PY -0.02201 -0.07822 -0.23936 0.01729 0.02318 215 3PZ -0.04670 -0.15347 -0.61423 -0.01519 0.03612 216 22 H 1S 0.03381 0.00345 -0.56951 -0.06210 0.04349 217 2S 0.01978 -0.01212 -0.55788 0.00612 -0.11055 218 3PX 0.02912 0.02193 -0.55852 -0.03865 0.03717 219 3PY -0.01944 -0.01591 0.23094 0.04917 -0.00012 220 3PZ -0.03000 -0.03734 0.31099 -0.02560 -0.02120 221 23 H 1S -0.03579 0.13003 0.57008 0.00459 0.09346 222 2S -0.04664 0.18722 0.52556 0.08975 -0.03588 223 3PX -0.02068 -0.00914 0.09324 -0.04085 0.00571 224 3PY 0.02207 -0.07822 -0.23939 0.01729 -0.02317 225 3PZ -0.04680 0.15346 0.61423 0.01519 0.03612 216 217 218 219 220 V V V V V Eigenvalues -- 4.30811 4.32063 4.40426 4.46224 4.56278 1 1 C 1S 0.02448 -0.12558 0.16262 0.21835 0.06711 2 2S -1.07356 0.84823 -0.59341 -1.08019 -0.31842 3 2PX 0.11392 -0.02695 -0.00234 0.01620 -0.02027 4 2PY 0.00192 0.05164 0.03834 -0.03629 0.01170 5 2PZ -0.01780 0.03626 -0.00732 -0.04354 0.00506 6 3S 4.72681 0.12804 -0.76700 -0.63621 -0.41747 7 3PX 1.95391 0.09246 -0.20035 0.39157 -0.28419 8 3PY 0.66206 -0.04112 -0.19569 -0.10774 0.08375 9 3PZ 1.73505 -0.06506 -0.41688 -0.03364 -0.20700 10 4XX 0.53144 -0.56729 0.52563 0.84559 0.27187 11 4YY 0.36004 -0.43516 0.50027 0.72507 0.24150 12 4ZZ 0.38129 -0.60981 0.65837 0.97252 0.27142 13 4XY 0.01759 0.03986 -0.04825 -0.03081 -0.03775 14 4XZ 0.04760 -0.02741 0.00423 0.05309 0.05572 15 4YZ 0.06514 -0.06055 0.07431 0.07886 0.06271 16 2 O 1S 0.42415 0.01207 -0.02307 0.04484 -0.15734 17 2S 0.84191 -0.06981 -0.16927 0.17572 -0.23043 18 2PX -0.11356 -0.02261 0.05230 0.00325 0.03797 19 2PY 0.17341 0.01293 0.00666 -0.00668 -0.07558 20 2PZ -0.00569 -0.00687 0.02534 -0.00019 -0.01316 21 3S -6.39327 0.07018 0.53288 -0.81427 2.37940 22 3PX 1.44145 -0.04732 -0.05490 0.17764 -0.23347 23 3PY -0.89225 0.12769 0.31074 -0.21883 0.33083 24 3PZ 0.33313 0.04042 0.06686 0.03131 0.06512 25 4XX 1.11009 0.11594 -0.10559 0.00569 -0.53140 26 4YY 1.35925 0.07908 0.15642 0.11546 -0.60152 27 4ZZ 1.49714 0.04821 -0.12254 0.13421 -0.52384 28 4XY 0.17675 -0.02876 0.13445 0.01812 -0.06935 29 4XZ -0.20897 0.05918 0.01161 -0.10104 -0.06473 30 4YZ 0.02353 0.02605 0.12765 -0.04245 -0.04409 31 3 C 1S -0.00001 -0.02582 -0.38382 0.09989 0.26944 32 2S 0.00006 0.30495 2.11608 -0.80109 -1.39596 33 2PX 0.00000 -0.00501 0.03325 0.01002 0.01486 34 2PY -0.08211 0.00001 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.02980 0.00924 -0.02173 0.04548 36 3S -0.00009 -0.14056 1.28336 0.21393 -2.13974 37 3PX 0.00006 0.34805 -0.10288 -0.33165 0.67856 38 3PY -0.31742 0.00004 0.00001 0.00002 0.00000 39 3PZ 0.00002 0.03559 0.10458 -0.05487 0.12235 40 4XX -0.00003 -0.13772 -1.59298 0.55462 1.19560 41 4YY -0.00002 -0.19390 -1.52981 0.44401 1.10012 42 4ZZ -0.00005 -0.15017 -1.69859 0.49334 1.08760 43 4XY -0.02104 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.00001 -0.04068 0.02441 0.00397 -0.05029 45 4YZ -0.12492 0.00002 0.00001 0.00000 0.00000 46 4 C 1S -0.02451 -0.12556 0.16261 0.21834 0.06711 47 2S 1.07377 0.84773 -0.59336 -1.08007 -0.31848 48 2PX -0.11392 -0.02691 -0.00233 0.01620 -0.02026 49 2PY 0.00189 -0.05165 -0.03834 0.03630 -0.01170 50 2PZ 0.01780 0.03624 -0.00732 -0.04352 0.00506 51 3S -4.72703 0.12972 -0.76699 -0.63615 -0.41725 52 3PX -1.95399 0.09309 -0.20026 0.39160 -0.28404 53 3PY 0.66227 0.04086 0.19572 0.10770 -0.08380 54 3PZ -1.73514 -0.06441 -0.41688 -0.03369 -0.20688 55 4XX -0.53158 -0.56704 0.52561 0.84552 0.27190 56 4YY -0.36014 -0.43496 0.50025 0.72501 0.24153 57 4ZZ -0.38142 -0.60959 0.65833 0.97243 0.27143 58 4XY 0.01758 -0.03985 0.04824 0.03079 0.03775 59 4XZ -0.04760 -0.02739 0.00423 0.05307 0.05573 60 4YZ 0.06515 0.06053 -0.07432 -0.07888 -0.06271 61 5 H 1S 0.00002 0.07741 0.25956 -0.12248 0.02926 62 2S -0.00002 -0.05456 -0.38902 -0.01598 0.22622 63 3PX -0.00001 -0.03757 0.07471 0.03667 -0.08048 64 3PY -0.02534 0.00001 0.00001 0.00000 -0.00001 65 3PZ -0.00001 -0.01574 -0.26603 0.09960 0.15416 66 6 H 1S 0.00000 -0.01872 0.23927 -0.10203 -0.16972 67 2S -0.00001 -0.14711 -0.20746 0.13071 0.04413 68 3PX 0.00000 -0.00323 -0.24221 0.11080 0.21397 69 3PY -0.01709 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 -0.01643 0.07385 -0.01618 -0.08956 71 7 O 1S -0.42418 0.01221 -0.02305 0.04486 -0.15732 72 2S -0.84200 -0.06952 -0.16924 0.17573 -0.23038 73 2PX 0.11356 -0.02265 0.05229 0.00324 0.03797 74 2PY 0.17342 -0.01299 -0.00667 0.00667 0.07557 75 2PZ 0.00570 -0.00688 0.02534 -0.00019 -0.01316 76 3S 6.39382 0.06806 0.53264 -0.81444 2.37910 77 3PX -1.44155 -0.04681 -0.05487 0.17765 -0.23341 78 3PY -0.89234 -0.12739 -0.31072 0.21885 -0.33078 79 3PZ -0.33320 0.04052 0.06684 0.03132 0.06511 80 4XX -1.11015 0.11627 -0.10553 0.00576 -0.53135 81 4YY -1.35933 0.07952 0.15650 0.11551 -0.60147 82 4ZZ -1.49724 0.04869 -0.12249 0.13426 -0.52377 83 4XY 0.17674 0.02869 -0.13445 -0.01811 0.06935 84 4XZ 0.20901 0.05911 0.01159 -0.10104 -0.06473 85 4YZ 0.02353 -0.02605 -0.12762 0.04245 0.04408 86 8 H 1S 0.15353 0.12329 -0.16954 -0.17657 -0.06614 87 2S -0.23296 -0.07928 -0.04720 0.12477 -0.02987 88 3PX 0.17163 0.01014 -0.00166 -0.07278 0.00225 89 3PY -0.05147 -0.05061 0.04576 0.04488 0.04157 90 3PZ 0.09374 0.11271 -0.12989 -0.18893 -0.06260 91 9 H 1S -0.15351 0.12336 -0.16955 -0.17658 -0.06615 92 2S 0.23292 -0.07938 -0.04720 0.12480 -0.02991 93 3PX -0.17162 0.01019 -0.00165 -0.07278 0.00227 94 3PY -0.05145 0.05063 -0.04575 -0.04487 -0.04157 95 3PZ -0.09372 0.11276 -0.12991 -0.18895 -0.06261 96 10 C 1S -0.00731 -0.22923 -0.12393 0.04101 -0.22314 97 2S -0.02009 1.47262 0.62807 -0.16954 0.95206 98 2PX -0.03762 -0.01690 0.00355 -0.01026 -0.02254 99 2PY -0.00383 0.11786 0.04361 -0.00118 0.03417 100 2PZ -0.00441 -0.04268 0.02766 0.00700 0.03369 101 3S 1.27193 0.43074 0.32775 -0.16498 1.18020 102 3PX -0.03893 0.03833 0.00370 0.04523 0.04593 103 3PY 0.18308 -0.02768 0.15127 -0.03894 0.13380 104 3PZ -0.76294 0.01772 -0.20488 0.09078 -0.59560 105 4XX -0.08033 -0.87906 -0.43951 0.13511 -0.80117 106 4YY 0.04562 -0.87203 -0.43599 0.13143 -0.72064 107 4ZZ 0.06642 -1.00200 -0.54964 0.15837 -0.90527 108 4XY -0.00088 0.00637 0.01625 0.02276 -0.00319 109 4XZ 0.04732 -0.01774 -0.03934 -0.05986 -0.02854 110 4YZ -0.04789 0.11309 0.02326 -0.03251 0.06405 111 11 C 1S 0.00722 -0.22923 -0.12393 0.04100 -0.22312 112 2S 0.02064 1.47257 0.62809 -0.16950 0.95191 113 2PX 0.03763 -0.01692 0.00355 -0.01026 -0.02255 114 2PY -0.00388 -0.11786 -0.04361 0.00119 -0.03418 115 2PZ 0.00439 -0.04268 0.02766 0.00700 0.03370 116 3S -1.27175 0.43125 0.32777 -0.16499 1.18026 117 3PX 0.03896 0.03832 0.00369 0.04524 0.04594 118 3PY 0.18302 0.02760 -0.15130 0.03889 -0.13377 119 3PZ 0.76291 0.01741 -0.20488 0.09081 -0.59571 120 4XX 0.07999 -0.87907 -0.43953 0.13508 -0.80110 121 4YY -0.04595 -0.87197 -0.43601 0.13139 -0.72051 122 4ZZ -0.06681 -1.00195 -0.54966 0.15835 -0.90516 123 4XY -0.00089 -0.00637 -0.01625 -0.02276 0.00320 124 4XZ -0.04735 -0.01772 -0.03934 -0.05986 -0.02854 125 4YZ -0.04793 -0.11306 -0.02325 0.03250 -0.06401 126 12 C 1S -0.03766 -0.11195 0.10042 0.03214 0.14622 127 2S -0.60902 0.46175 -0.67185 -0.19260 -0.73254 128 2PX 0.08291 0.00186 -0.01004 -0.04101 0.02074 129 2PY 0.03423 -0.07990 0.04213 0.01254 0.03102 130 2PZ -0.02633 0.01645 0.01065 -0.00170 0.01428 131 3S 2.48376 0.37320 -0.24142 -0.16714 -1.00411 132 3PX 0.32503 -0.03907 0.12964 0.25486 -0.15051 133 3PY -1.29884 -0.31176 -0.02479 -0.04512 0.29634 134 3PZ 0.17303 -0.04367 0.10737 0.08060 -0.23769 135 4XX 0.21585 -0.26514 0.36678 0.14593 0.50077 136 4YY 0.07281 -0.63133 0.53765 0.14366 0.67862 137 4ZZ 0.05203 -0.20940 0.41370 0.10153 0.57543 138 4XY -0.04654 -0.00189 0.00682 0.04979 0.00475 139 4XZ 0.00813 0.00052 0.03973 0.08107 -0.00697 140 4YZ 0.00497 -0.02580 -0.03066 0.00342 -0.02695 141 13 C 1S -0.02317 -0.15365 0.02470 -0.27431 0.10678 142 2S 0.67021 1.00139 -0.07943 1.29948 -0.38726 143 2PX 0.00733 0.03616 -0.02159 0.01694 -0.01711 144 2PY -0.00723 -0.06647 -0.00386 -0.05776 0.00770 145 2PZ -0.05768 0.03281 0.01845 0.03558 0.02491 146 3S -1.48524 0.24615 0.04457 1.27243 -0.39623 147 3PX -0.89967 -0.06988 0.00931 0.34960 -0.09700 148 3PY 0.61507 0.03933 0.06977 0.00081 0.01847 149 3PZ 0.25061 -0.10731 -0.12091 0.01979 -0.17920 150 4XX -0.27143 -0.67631 0.08921 -1.07001 0.39118 151 4YY -0.23153 -0.53451 0.07949 -0.90941 0.33424 152 4ZZ -0.29607 -0.73487 0.07150 -1.18178 0.40775 153 4XY 0.01413 0.07778 -0.03649 0.07715 -0.08214 154 4XZ -0.02441 0.04032 -0.06452 0.04991 -0.08545 155 4YZ 0.00710 0.03346 -0.00865 0.02999 -0.03241 156 14 C 1S 0.02312 -0.15366 0.02470 -0.27431 0.10678 157 2S -0.66986 1.00166 -0.07943 1.29946 -0.38723 158 2PX -0.00732 0.03616 -0.02159 0.01695 -0.01711 159 2PY -0.00721 0.06647 0.00386 0.05776 -0.00770 160 2PZ 0.05769 0.03279 0.01845 0.03558 0.02490 161 3S 1.48525 0.24556 0.04459 1.27244 -0.39634 162 3PX 0.89969 -0.07021 0.00929 0.34958 -0.09705 163 3PY 0.61501 -0.03955 -0.06976 -0.00082 -0.01853 164 3PZ -0.25066 -0.10726 -0.12088 0.01981 -0.17920 165 4XX 0.27121 -0.67643 0.08922 -1.07000 0.39118 166 4YY 0.23135 -0.53460 0.07949 -0.90938 0.33423 167 4ZZ 0.29583 -0.73499 0.07151 -1.18175 0.40774 168 4XY 0.01411 -0.07777 0.03650 -0.07713 0.08214 169 4XZ 0.02442 0.04031 -0.06452 0.04990 -0.08545 170 4YZ 0.00709 -0.03346 0.00865 -0.02998 0.03241 171 15 C 1S 0.03762 -0.11197 0.10042 0.03215 0.14622 172 2S 0.60923 0.46150 -0.67184 -0.19260 -0.73262 173 2PX -0.08287 0.00189 -0.01003 -0.04100 0.02073 174 2PY 0.03427 0.07988 -0.04212 -0.01253 -0.03102 175 2PZ 0.02633 0.01645 0.01064 -0.00170 0.01428 176 3S -2.48354 0.37424 -0.24157 -0.16734 -1.00394 177 3PX -0.32512 -0.03894 0.12962 0.25483 -0.15048 178 3PY -1.29870 0.31232 0.02469 0.04501 -0.29623 179 3PZ -0.17310 -0.04358 0.10735 0.08057 -0.23764 180 4XX -0.21596 -0.26508 0.36680 0.14597 0.50079 181 4YY -0.07302 -0.63133 0.53767 0.14371 0.67865 182 4ZZ -0.05210 -0.20939 0.41372 0.10158 0.57546 183 4XY -0.04653 0.00188 -0.00681 -0.04980 -0.00474 184 4XZ -0.00812 0.00053 0.03973 0.08106 -0.00696 185 4YZ 0.00498 0.02577 0.03067 -0.00342 0.02697 186 16 H 1S 0.00713 0.21586 -0.11928 -0.00954 -0.12071 187 2S 0.28517 0.07224 0.08197 0.03015 0.04538 188 3PX 0.01410 0.00048 -0.00179 0.00196 0.03029 189 3PY 0.00222 -0.19795 0.11465 0.02660 0.13339 190 3PZ -0.01217 -0.01042 -0.02264 -0.00634 0.00159 191 17 H 1S 0.02659 0.20101 0.12394 -0.04201 0.18169 192 2S -0.13896 -0.13067 0.05646 -0.02053 0.07664 193 3PX 0.00356 -0.01946 -0.00037 0.01095 -0.02649 194 3PY -0.01537 -0.09188 -0.05942 0.02042 -0.11363 195 3PZ -0.07398 -0.16352 -0.09004 0.03003 -0.12299 196 18 H 1S -0.02650 0.20103 0.12394 -0.04202 0.18172 197 2S 0.13893 -0.13073 0.05646 -0.02053 0.07661 198 3PX -0.00357 -0.01945 -0.00037 0.01095 -0.02648 199 3PY -0.01534 0.09190 0.05943 -0.02042 0.11365 200 3PZ 0.07392 -0.16355 -0.09004 0.03004 -0.12302 201 19 H 1S -0.00706 0.21587 -0.11929 -0.00955 -0.12072 202 2S -0.28515 0.07236 0.08194 0.03013 0.04539 203 3PX -0.01407 0.00050 -0.00180 0.00195 0.03028 204 3PY 0.00229 0.19796 -0.11466 -0.02661 -0.13340 205 3PZ 0.01216 -0.01042 -0.02265 -0.00633 0.00158 206 20 H 1S -0.00433 0.15121 -0.03490 0.17626 -0.07208 207 2S 0.29762 -0.09278 0.03912 -0.07241 0.08022 208 3PX -0.04092 0.10292 -0.01979 0.15606 -0.05914 209 3PY -0.03699 0.05324 -0.00283 0.05463 -0.02388 210 3PZ -0.01388 -0.06403 0.04800 -0.12800 0.09483 211 21 H 1S -0.21340 0.12627 -0.02440 0.14769 -0.07049 212 2S -0.01198 -0.13863 -0.08616 -0.20781 -0.05612 213 3PX -0.05062 -0.00212 -0.00059 -0.03416 0.00765 214 3PY -0.06574 0.04240 -0.00889 0.03778 -0.02705 215 3PZ -0.03203 0.12227 -0.01580 0.20653 -0.08195 216 22 H 1S 0.00439 0.15119 -0.03490 0.17627 -0.07208 217 2S -0.29763 -0.09268 0.03913 -0.07241 0.08025 218 3PX 0.04095 0.10290 -0.01978 0.15606 -0.05913 219 3PY -0.03701 -0.05323 0.00282 -0.05464 0.02389 220 3PZ 0.01386 -0.06404 0.04800 -0.12800 0.09483 221 23 H 1S 0.21344 0.12619 -0.02440 0.14770 -0.07050 222 2S 0.01192 -0.13862 -0.08617 -0.20782 -0.05612 223 3PX 0.05061 -0.00214 -0.00059 -0.03417 0.00765 224 3PY -0.06576 -0.04238 0.00889 -0.03779 0.02706 225 3PZ 0.03207 0.12225 -0.01580 0.20653 -0.08195 221 222 223 224 225 V V V V V Eigenvalues -- 4.61656 4.71127 4.78723 4.85245 5.18239 1 1 C 1S 0.11819 0.20191 0.13021 0.33314 -0.21527 2 2S -0.81079 -0.78560 -0.46740 -0.94987 0.02992 3 2PX -0.04125 0.00853 -0.01045 -0.07030 -0.05205 4 2PY -0.00123 0.02318 -0.01405 -0.02552 0.02448 5 2PZ -0.02735 0.00782 -0.05128 0.05330 0.00298 6 3S -0.16452 -1.72774 -1.27153 -3.81882 6.98929 7 3PX -0.48083 -0.04878 1.01868 -0.59302 -0.21226 8 3PY 0.12138 -0.00215 -0.44653 -0.98528 1.28177 9 3PZ 0.17260 -0.61434 0.36479 -1.17972 2.06004 10 4XX 0.53225 0.75361 0.44623 1.06583 -0.45127 11 4YY 0.52252 0.64219 0.49921 1.13445 -0.57912 12 4ZZ 0.58643 0.86185 0.49902 1.19438 -0.54474 13 4XY -0.03909 0.05853 0.01775 -0.01860 -0.05848 14 4XZ 0.02584 -0.02826 0.00406 0.06600 0.08018 15 4YZ 0.06824 0.03971 0.03848 0.05395 0.05725 16 2 O 1S -0.09741 -0.05407 0.04153 -0.11020 0.08501 17 2S -0.12683 -0.10313 0.14322 -0.22994 0.27958 18 2PX 0.05345 0.02264 -0.01539 0.04895 -0.00714 19 2PY -0.04835 -0.03003 -0.00445 -0.04296 0.02469 20 2PZ -0.00137 0.01485 -0.01823 0.00775 0.00786 21 3S 1.23331 0.96530 -0.82993 2.12476 -2.13485 22 3PX -0.11021 -0.16889 0.29726 -0.38128 0.68506 23 3PY 0.13078 0.13595 -0.01374 0.25782 -0.31536 24 3PZ -0.00834 -0.04843 0.15362 0.02362 0.01979 25 4XX -0.37788 -0.22479 0.04874 -0.40534 0.19308 26 4YY -0.32751 -0.12845 0.13966 -0.36599 0.25584 27 4ZZ -0.32414 -0.21660 0.14735 -0.36092 0.29026 28 4XY 0.02690 0.01496 0.03649 0.04829 0.04086 29 4XZ -0.01645 -0.02874 -0.05383 -0.08727 0.00894 30 4YZ 0.01961 0.01842 0.02322 0.02484 -0.02530 31 3 C 1S 0.00001 -0.00234 0.00000 0.00000 0.00000 32 2S -0.00004 -0.25771 0.00000 0.00004 -0.00001 33 2PX 0.00000 0.05163 0.00000 0.00000 0.00000 34 2PY 0.02180 0.00001 0.02592 0.04061 -0.07016 35 2PZ 0.00000 -0.00202 0.00000 0.00000 0.00000 36 3S -0.00010 0.08305 -0.00008 0.00002 0.00001 37 3PX 0.00005 -0.24800 0.00004 0.00001 -0.00002 38 3PY 0.13908 0.00001 0.05442 0.18345 0.02732 39 3PZ 0.00001 0.10438 0.00000 0.00000 0.00002 40 4XX 0.00005 0.14534 0.00000 -0.00003 0.00000 41 4YY 0.00003 0.05852 0.00001 -0.00002 -0.00001 42 4ZZ 0.00004 0.01901 0.00001 -0.00001 -0.00001 43 4XY 0.00292 0.00000 -0.01667 0.00270 0.00657 44 4XZ 0.00000 0.00843 0.00000 0.00000 0.00000 45 4YZ 0.03626 0.00001 -0.01326 0.01959 -0.02738 46 4 C 1S -0.11821 0.20185 -0.13024 -0.33319 0.21528 47 2S 0.81089 -0.78552 0.46747 0.95002 -0.02995 48 2PX 0.04125 0.00851 0.01045 0.07030 0.05203 49 2PY -0.00124 -0.02317 -0.01406 -0.02550 0.02449 50 2PZ 0.02736 0.00784 0.05128 -0.05330 -0.00296 51 3S 0.16442 -1.72672 1.27179 3.81919 -6.98980 52 3PX 0.48083 -0.04872 -1.01879 0.59301 0.21231 53 3PY 0.12138 0.00194 -0.44648 -0.98537 1.28197 54 3PZ -0.17263 -0.61407 -0.36480 1.17978 -2.06011 55 4XX -0.53232 0.75350 -0.44631 -1.06601 0.45132 56 4YY -0.52259 0.64204 -0.49930 -1.13461 0.57914 57 4ZZ -0.58650 0.86168 -0.49913 -1.19455 0.54480 58 4XY -0.03910 -0.05854 0.01776 -0.01860 -0.05853 59 4XZ -0.02585 -0.02828 -0.00405 -0.06601 -0.08022 60 4YZ 0.06827 -0.03972 0.03849 0.05398 0.05727 61 5 H 1S 0.00000 -0.01529 0.00001 0.00000 0.00000 62 2S 0.00001 -0.09244 0.00001 0.00001 -0.00001 63 3PX -0.00001 0.03784 0.00000 0.00000 0.00000 64 3PY -0.00346 0.00000 -0.00724 0.00801 -0.00950 65 3PZ 0.00000 0.00498 0.00000 0.00000 0.00000 66 6 H 1S -0.00001 -0.00893 0.00000 0.00000 0.00000 67 2S -0.00001 0.11955 -0.00001 -0.00001 0.00001 68 3PX 0.00001 0.03466 0.00000 -0.00001 0.00000 69 3PY 0.01035 0.00000 0.00186 -0.00722 -0.00214 70 3PZ 0.00000 -0.01242 0.00000 0.00000 0.00000 71 7 O 1S 0.09740 -0.05404 -0.04154 0.11021 -0.08502 72 2S 0.12680 -0.10305 -0.14324 0.22996 -0.27960 73 2PX -0.05345 0.02262 0.01539 -0.04896 0.00713 74 2PY -0.04834 0.03001 -0.00445 -0.04297 0.02469 75 2PZ 0.00136 0.01485 0.01823 -0.00776 -0.00785 76 3S -1.23311 0.96474 0.83008 -2.12499 2.13500 77 3PX 0.11019 -0.16875 -0.29726 0.38131 -0.68508 78 3PY 0.13074 -0.13585 -0.01376 0.25785 -0.31539 79 3PZ 0.00835 -0.04844 -0.15362 -0.02360 -0.01983 80 4XX 0.37785 -0.22471 -0.04876 0.40539 -0.19311 81 4YY 0.32747 -0.12835 -0.13969 0.36601 -0.25584 82 4ZZ 0.32411 -0.21649 -0.14737 0.36097 -0.29029 83 4XY 0.02690 -0.01496 0.03648 0.04828 0.04086 84 4XZ 0.01646 -0.02873 0.05384 0.08729 -0.00893 85 4YZ 0.01962 -0.01841 0.02323 0.02484 -0.02530 86 8 H 1S 0.09275 -0.14915 -0.04339 0.15821 0.08214 87 2S -0.13031 -0.00563 -0.20344 0.12635 -0.15714 88 3PX -0.01996 0.01480 0.09878 -0.00958 0.00482 89 3PY -0.05210 0.06126 -0.00334 -0.06547 -0.02865 90 3PZ 0.11286 -0.16033 0.09377 0.20084 -0.04251 91 9 H 1S -0.09272 -0.14915 0.04340 -0.15818 -0.08216 92 2S 0.13029 -0.00564 0.20342 -0.12635 0.15712 93 3PX 0.01996 0.01479 -0.09878 0.00958 -0.00480 94 3PY -0.05209 -0.06125 -0.00332 -0.06543 -0.02865 95 3PZ -0.11284 -0.16035 -0.09374 -0.20082 0.04249 96 10 C 1S 0.26434 -0.06507 0.12168 -0.20435 0.05453 97 2S -1.53392 0.18586 -0.38083 0.63208 -0.02159 98 2PX 0.00782 -0.00091 0.00431 0.01662 -0.02418 99 2PY 0.14219 -0.00243 0.05038 -0.07606 0.03715 100 2PZ 0.02572 -0.00948 -0.02207 0.03754 -0.09907 101 3S -0.72436 -0.34425 -1.92211 3.72707 2.11480 102 3PX -0.01536 0.01011 0.12249 -0.05563 -0.12013 103 3PY -0.32244 0.24195 -0.77457 1.50832 -0.18768 104 3PZ -0.22417 -0.00428 0.72492 -1.44186 -1.53685 105 4XX 0.94155 -0.19160 0.36874 -0.61093 0.14447 106 4YY 1.36587 -0.21179 0.52876 -0.89533 0.24249 107 4ZZ 1.26479 -0.18997 0.44155 -0.76169 0.12171 108 4XY -0.01987 0.02437 0.03213 0.03468 -0.03119 109 4XZ 0.02341 -0.02405 -0.04153 -0.05699 0.02876 110 4YZ -0.25813 0.14546 -0.04901 0.03301 -0.13394 111 11 C 1S -0.26437 -0.06505 -0.12168 0.20435 -0.05453 112 2S 1.53403 0.18579 0.38084 -0.63207 0.02156 113 2PX -0.00781 -0.00092 -0.00431 -0.01663 0.02419 114 2PY 0.14218 0.00243 0.05038 -0.07606 0.03714 115 2PZ -0.02571 -0.00948 0.02207 -0.03754 0.09908 116 3S 0.72445 -0.34415 1.92215 -3.72706 -2.11486 117 3PX 0.01533 0.01008 -0.12255 0.05574 0.12012 118 3PY -0.32247 -0.24195 -0.77453 1.50827 -0.18778 119 3PZ 0.22412 -0.00440 -0.72495 1.44193 1.53685 120 4XX -0.94164 -0.19157 -0.36874 0.61095 -0.14446 121 4YY -1.36594 -0.21171 -0.52876 0.89534 -0.24247 122 4ZZ -1.26491 -0.18993 -0.44156 0.76170 -0.12170 123 4XY -0.01991 -0.02436 0.03212 0.03470 -0.03119 124 4XZ -0.02342 -0.02404 0.04152 0.05700 -0.02878 125 4YZ -0.25814 -0.14546 -0.04901 0.03303 -0.13394 126 12 C 1S -0.10062 -0.29695 0.02142 -0.17089 -0.48888 127 2S -0.35720 1.38677 -0.02495 0.48232 0.43379 128 2PX -0.00732 -0.01195 -0.04637 -0.04736 0.05286 129 2PY 0.08333 -0.04075 -0.02028 0.05602 0.14951 130 2PZ 0.02395 -0.00612 -0.04299 0.10711 -0.05084 131 3S 1.58471 2.48242 -0.25278 1.66675 8.30521 132 3PX -0.02263 0.18050 -0.24765 -0.43302 0.47130 133 3PY -1.09057 -0.41325 0.34825 -0.98694 -3.38831 134 3PZ 0.06661 -0.00708 -0.01521 -0.17476 0.12419 135 4XX -0.16665 -1.09937 0.00867 -0.51537 -1.27106 136 4YY -0.12042 -1.29059 0.10186 -0.67908 -1.53433 137 4ZZ -0.04020 -1.08297 0.08362 -0.55010 -1.31547 138 4XY -0.00390 -0.00970 -0.05715 -0.01117 -0.02833 139 4XZ -0.00143 0.02030 -0.07041 -0.06594 0.01898 140 4YZ -0.07719 -0.02687 -0.03275 0.05670 -0.03732 141 13 C 1S -0.11259 0.11435 0.36696 -0.02331 0.08364 142 2S 0.82671 -0.50375 -1.36537 0.11137 0.02623 143 2PX -0.00823 -0.01809 0.01527 -0.00423 -0.11516 144 2PY -0.01277 0.01551 0.05044 -0.00633 -0.00056 145 2PZ 0.02403 0.01363 -0.01398 -0.05604 -0.05055 146 3S -0.30605 -0.98321 -3.51991 -0.64776 -3.85669 147 3PX -0.15309 -0.21968 -0.71048 -0.42905 -0.94290 148 3PY 0.16813 -0.00950 0.84366 -0.08994 0.81775 149 3PZ -0.36342 -0.20925 -0.11892 0.32909 -0.56713 150 4XX -0.53157 0.50788 1.31377 -0.13017 0.20826 151 4YY -0.50602 0.37654 1.38190 -0.07311 0.23668 152 4ZZ -0.58923 0.45439 1.37173 -0.09646 0.09525 153 4XY 0.07065 0.04285 -0.04248 0.05143 0.06812 154 4XZ 0.04914 -0.01366 -0.07168 0.08917 0.04751 155 4YZ 0.04498 0.03139 -0.02145 -0.01123 0.05168 156 14 C 1S 0.11260 0.11432 -0.36696 0.02330 -0.08364 157 2S -0.82676 -0.50357 1.36542 -0.11133 -0.02626 158 2PX 0.00823 -0.01810 -0.01527 0.00423 0.11516 159 2PY -0.01277 -0.01550 0.05044 -0.00633 -0.00057 160 2PZ -0.02402 0.01363 0.01398 0.05604 0.05055 161 3S 0.30598 -0.98307 3.52001 0.64781 3.85665 162 3PX 0.15308 -0.21967 0.71058 0.42905 0.94298 163 3PY 0.16810 0.00950 0.84359 -0.08996 0.81766 164 3PZ 0.36341 -0.20926 0.11896 -0.32907 0.56714 165 4XX 0.53163 0.50774 -1.31383 0.13013 -0.20823 166 4YY 0.50604 0.37641 -1.38193 0.07307 -0.23667 167 4ZZ 0.58929 0.45424 -1.37178 0.09643 -0.09522 168 4XY 0.07066 -0.04286 -0.04249 0.05143 0.06813 169 4XZ -0.04914 -0.01367 0.07168 -0.08917 -0.04751 170 4YZ 0.04498 -0.03140 -0.02145 -0.01123 0.05168 171 15 C 1S 0.10061 -0.29696 -0.02139 0.17090 0.48887 172 2S 0.35721 1.38669 0.02480 -0.48244 -0.43373 173 2PX 0.00734 -0.01190 0.04638 0.04738 -0.05286 174 2PY 0.08334 0.04076 -0.02029 0.05603 0.14952 175 2PZ -0.02396 -0.00614 0.04299 -0.10713 0.05085 176 3S -1.58459 2.48271 0.25240 -1.66697 -8.30469 177 3PX 0.02260 0.18061 0.24765 0.43291 -0.47137 178 3PY -1.09056 0.41344 0.34818 -0.98700 -3.38823 179 3PZ -0.06671 -0.00701 0.01530 0.17468 -0.12440 180 4XX 0.16664 -1.09932 -0.00854 0.51545 1.27100 181 4YY 0.12040 -1.29059 -0.10171 0.67915 1.53428 182 4ZZ 0.04019 -1.08295 -0.08351 0.55018 1.31542 183 4XY -0.00390 0.00969 -0.05717 -0.01115 -0.02833 184 4XZ 0.00141 0.02029 0.07039 0.06590 -0.01895 185 4YZ -0.07718 0.02686 -0.03276 0.05670 -0.03729 186 16 H 1S 0.05690 0.14877 -0.06451 0.17282 0.19529 187 2S 0.28085 -0.13250 -0.09952 0.19882 0.46503 188 3PX -0.00596 -0.01007 0.01127 0.00974 -0.02471 189 3PY -0.01226 -0.24055 0.02903 -0.13787 -0.26931 190 3PZ 0.00203 -0.03084 -0.00378 0.02689 -0.02811 191 17 H 1S 0.32452 0.14917 0.12857 -0.21759 0.05685 192 2S -0.10063 0.08584 0.21199 -0.41980 -0.21570 193 3PX -0.02554 -0.00364 -0.00717 0.01163 -0.00724 194 3PY -0.16597 -0.03668 -0.04160 0.07176 0.02905 195 3PZ -0.32916 -0.10246 -0.09614 0.15411 -0.13542 196 18 H 1S -0.32450 0.14918 -0.12857 0.21758 -0.05684 197 2S 0.10063 0.08581 -0.21200 0.41979 0.21571 198 3PX 0.02553 -0.00364 0.00717 -0.01163 0.00724 199 3PY -0.16597 0.03668 -0.04161 0.07176 0.02904 200 3PZ 0.32913 -0.10247 0.09615 -0.15410 0.13542 201 19 H 1S -0.05690 0.14877 0.06449 -0.17283 -0.19530 202 2S -0.28086 -0.13246 0.09954 -0.19882 -0.46506 203 3PX 0.00595 -0.01007 -0.01127 -0.00976 0.02471 204 3PY -0.01226 0.24055 0.02900 -0.13789 -0.26930 205 3PZ -0.00203 -0.03083 0.00378 -0.02689 0.02808 206 20 H 1S -0.16285 -0.03817 0.10538 -0.02733 -0.15307 207 2S 0.02616 0.14710 -0.05937 0.14526 -0.12562 208 3PX -0.09718 -0.05369 0.16701 -0.03170 -0.03664 209 3PY -0.06299 -0.00441 0.05808 -0.02503 -0.05617 210 3PZ 0.03797 0.05623 -0.17673 0.05935 -0.04568 211 21 H 1S -0.08624 -0.02832 0.03067 -0.09569 -0.16511 212 2S 0.15220 0.02896 -0.19058 -0.21836 -0.01877 213 3PX -0.01109 -0.01320 -0.05783 -0.02966 -0.03426 214 3PY -0.05280 -0.00675 0.04842 -0.01613 -0.06327 215 3PZ -0.10936 -0.06188 0.22604 -0.02098 -0.01206 216 22 H 1S 0.16284 -0.03819 -0.10538 0.02733 0.15307 217 2S -0.02615 0.14711 0.05936 -0.14527 0.12563 218 3PX 0.09717 -0.05371 -0.16700 0.03171 0.03663 219 3PY -0.06300 0.00442 0.05809 -0.02503 -0.05617 220 3PZ -0.03796 0.05624 0.17672 -0.05936 0.04568 221 23 H 1S 0.08623 -0.02834 -0.03067 0.09570 0.16511 222 2S -0.15220 0.02900 0.19057 0.21837 0.01878 223 3PX 0.01109 -0.01320 0.05783 0.02966 0.03426 224 3PY -0.05280 0.00676 0.04842 -0.01613 -0.06327 225 3PZ 0.10935 -0.06190 -0.22604 0.02098 0.01205 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05280 2 2S -0.05947 0.32922 3 2PX 0.01371 -0.02630 0.33714 4 2PY -0.00384 0.00580 0.03189 0.40987 5 2PZ 0.00676 -0.00797 -0.03459 0.02015 0.40779 6 3S -0.19353 0.28785 -0.06532 0.04232 -0.00699 7 3PX 0.02083 -0.04008 0.09794 0.01677 -0.00723 8 3PY -0.01666 0.01905 0.02770 0.15969 0.00365 9 3PZ -0.00677 -0.00259 -0.01807 0.00584 0.14544 10 4XX -0.01365 -0.00687 0.01261 -0.00907 0.01666 11 4YY -0.01395 -0.00727 -0.00255 0.01922 -0.00092 12 4ZZ -0.01305 -0.00764 -0.00405 -0.01085 -0.01320 13 4XY -0.00058 0.00094 -0.00909 0.00046 -0.00083 14 4XZ 0.00019 0.00007 0.01765 -0.00062 -0.00284 15 4YZ -0.00040 0.00124 -0.00054 -0.00075 -0.01151 16 2 O 1S 0.00394 -0.00638 -0.03191 0.00581 -0.01560 17 2S -0.00707 0.00842 0.07269 -0.02040 0.03652 18 2PX 0.05957 -0.12181 -0.28309 0.09797 -0.12284 19 2PY -0.02289 0.04320 0.09518 -0.00874 0.03538 20 2PZ 0.01906 -0.04382 -0.10380 0.02684 -0.03330 21 3S 0.01805 -0.02354 0.05971 0.02567 0.03467 22 3PX 0.02709 -0.06054 -0.16510 0.06048 -0.05780 23 3PY -0.01729 0.03396 0.07343 -0.01925 0.03096 24 3PZ 0.00802 -0.02024 -0.04392 0.01707 -0.03312 25 4XX -0.00594 0.00958 0.00263 -0.00753 0.00652 26 4YY -0.00055 -0.00042 0.00358 0.00063 0.00161 27 4ZZ 0.00065 -0.00268 -0.00317 -0.00294 -0.00791 28 4XY 0.00443 -0.00837 -0.01369 -0.00527 -0.00638 29 4XZ -0.00320 0.00501 0.00373 -0.00164 -0.00655 30 4YZ 0.00127 -0.00257 -0.00462 -0.00299 -0.00029 31 3 C 1S -0.00303 0.00548 0.00834 0.01109 0.00409 32 2S 0.00505 -0.01376 -0.02042 -0.03421 -0.00978 33 2PX -0.01154 0.02995 0.03396 0.02082 0.01896 34 2PY -0.00153 0.00539 0.04421 -0.02463 0.02944 35 2PZ -0.00716 0.01653 0.01984 0.02042 0.00277 36 3S 0.01031 -0.01057 -0.03287 -0.05295 -0.01518 37 3PX -0.01164 0.01980 0.01235 0.01755 0.01609 38 3PY -0.00129 0.00353 0.03605 0.00091 0.02725 39 3PZ -0.00551 0.01076 0.01633 0.01617 0.00134 40 4XX -0.00206 0.00458 0.01082 -0.00014 0.00577 41 4YY 0.00179 -0.00417 -0.01054 0.00469 -0.00445 42 4ZZ -0.00060 0.00118 0.00276 -0.00149 0.00111 43 4XY -0.00084 0.00158 0.00431 0.00173 0.00170 44 4XZ 0.00016 -0.00012 0.00269 0.00010 0.00112 45 4YZ 0.00003 0.00004 -0.00072 0.00277 0.00032 46 4 C 1S 0.01021 -0.02113 -0.00003 -0.06277 -0.00440 47 2S -0.02113 0.03185 0.00193 0.12902 0.00737 48 2PX -0.00003 0.00193 0.02860 -0.00135 0.00290 49 2PY 0.06277 -0.12903 0.00134 -0.33986 0.00696 50 2PZ -0.00439 0.00736 0.00290 -0.00699 0.01052 51 3S 0.01622 0.00784 0.00644 0.14157 0.02823 52 3PX -0.00438 0.01006 0.02335 -0.00537 0.00021 53 3PY 0.00321 -0.02368 -0.00088 -0.13268 0.01344 54 3PZ -0.00205 0.01188 0.00389 -0.00538 0.02151 55 4XX 0.00269 -0.00629 -0.00040 -0.01305 -0.00104 56 4YY -0.00742 0.01357 0.00033 0.01322 0.00030 57 4ZZ 0.00272 -0.00639 0.00047 -0.01009 -0.00145 58 4XY -0.00045 0.00127 -0.00746 -0.00089 0.00175 59 4XZ 0.00015 -0.00035 -0.00036 -0.00105 -0.00006 60 4YZ -0.00073 0.00105 0.00167 -0.00001 -0.01099 61 5 H 1S -0.00122 0.00266 0.00518 -0.00321 0.00103 62 2S 0.00050 -0.00199 0.00390 0.00592 0.00274 63 3PX 0.00007 0.00047 0.00048 0.00036 0.00078 64 3PY 0.00002 0.00000 0.00036 -0.00020 0.00061 65 3PZ -0.00004 0.00023 0.00033 0.00012 0.00043 66 6 H 1S -0.00625 0.01534 0.03005 -0.00560 0.01339 67 2S -0.00541 0.01406 0.04597 0.00500 0.01157 68 3PX -0.00001 0.00008 0.00022 0.00066 0.00017 69 3PY -0.00001 0.00001 0.00104 -0.00032 0.00025 70 3PZ 0.00004 0.00017 0.00066 0.00027 0.00001 71 7 O 1S -0.00086 0.00437 0.00807 0.00031 0.00446 72 2S 0.00399 -0.01109 -0.02044 -0.01165 -0.00792 73 2PX -0.00418 0.01018 -0.00844 0.04920 -0.00146 74 2PY -0.02074 0.04529 0.03014 0.07079 0.01071 75 2PZ -0.00234 0.00461 -0.00613 0.02816 -0.00631 76 3S -0.00545 -0.00620 -0.04384 0.02730 -0.03518 77 3PX -0.00305 0.00908 -0.00250 0.03596 0.00235 78 3PY -0.01403 0.03379 0.02191 0.05745 0.00868 79 3PZ -0.00278 0.00418 -0.00396 0.02410 -0.00866 80 4XX 0.00018 0.00021 0.00103 -0.00315 0.00124 81 4YY 0.00132 -0.00155 -0.00085 -0.00337 0.00076 82 4ZZ 0.00048 -0.00008 -0.00029 -0.00306 0.00121 83 4XY -0.00064 0.00121 0.00107 0.00628 0.00048 84 4XZ 0.00010 -0.00004 0.00020 0.00026 0.00115 85 4YZ -0.00041 0.00118 0.00150 0.00324 0.00007 86 8 H 1S 0.01059 -0.02450 -0.00440 -0.03195 0.01726 87 2S 0.01257 -0.02487 -0.00574 -0.05761 0.03274 88 3PX 0.00005 -0.00004 0.00005 0.00049 0.00023 89 3PY 0.00096 -0.00161 0.00012 -0.00605 0.00132 90 3PZ 0.00017 -0.00048 -0.00023 -0.00062 0.00072 91 9 H 1S -0.05941 0.11710 -0.01092 -0.10816 -0.25056 92 2S -0.01661 0.03647 0.01075 -0.09885 -0.22833 93 3PX -0.00035 0.00043 0.00500 0.00069 -0.00164 94 3PY -0.00202 0.00390 0.00079 0.00501 -0.00515 95 3PZ -0.00524 0.00951 -0.00149 -0.00544 -0.00587 96 10 C 1S -0.00286 0.00417 -0.00718 -0.00048 0.01022 97 2S 0.00397 -0.01271 0.01593 0.00357 -0.02649 98 2PX 0.00418 -0.01313 0.00345 -0.00093 0.00301 99 2PY -0.00189 0.00460 -0.00473 0.00447 0.00998 100 2PZ -0.00788 0.02618 -0.03115 -0.00066 0.03440 101 3S 0.00598 -0.00533 0.01739 -0.01474 -0.03734 102 3PX 0.00666 -0.01702 0.01352 0.00566 -0.01003 103 3PY 0.00035 0.00781 -0.01200 0.00585 0.03064 104 3PZ -0.00610 0.01126 -0.01855 0.01047 0.02821 105 4XX -0.00063 0.00060 0.00052 0.00049 0.00031 106 4YY -0.00005 -0.00073 0.00173 0.00082 -0.00203 107 4ZZ -0.00146 0.00202 -0.00483 -0.00198 0.00462 108 4XY 0.00112 -0.00220 0.00322 0.00184 -0.00347 109 4XZ 0.00096 -0.00260 0.00375 0.00114 -0.00561 110 4YZ 0.00021 -0.00088 0.00196 0.00086 -0.00140 111 11 C 1S -0.00179 0.00399 -0.00318 0.00411 0.00378 112 2S 0.00400 -0.00590 0.00483 -0.00748 -0.00578 113 2PX 0.01250 -0.03305 0.03929 0.00999 -0.04495 114 2PY -0.00134 0.00410 -0.01034 -0.01031 0.01082 115 2PZ -0.00607 0.01014 -0.00723 0.01878 0.00966 116 3S 0.00334 -0.01484 0.02435 -0.02861 -0.02568 117 3PX 0.00932 -0.02416 0.03186 0.01105 -0.03727 118 3PY -0.00028 0.00639 -0.01375 -0.00483 0.02122 119 3PZ -0.00362 0.00881 -0.01378 0.01677 0.00908 120 4XX -0.00014 0.00051 -0.00026 0.00072 0.00042 121 4YY -0.00002 0.00030 0.00003 0.00152 -0.00036 122 4ZZ 0.00020 -0.00028 -0.00026 -0.00190 0.00037 123 4XY -0.00011 0.00046 -0.00036 -0.00093 0.00000 124 4XZ 0.00013 -0.00001 0.00040 -0.00020 -0.00042 125 4YZ 0.00006 -0.00089 0.00094 0.00027 -0.00134 126 12 C 1S -0.00254 0.00634 -0.00181 0.01028 0.00353 127 2S 0.00603 -0.01106 0.00939 -0.02733 -0.01029 128 2PX 0.00615 -0.01896 0.00139 -0.03223 -0.01443 129 2PY -0.01005 0.02011 -0.00689 0.03855 0.00672 130 2PZ -0.00477 0.01549 -0.00893 0.02194 0.01102 131 3S 0.00508 -0.01637 -0.00510 -0.04436 -0.02198 132 3PX 0.00328 -0.01155 0.00805 -0.02501 -0.02947 133 3PY -0.00329 0.00970 0.01262 0.00577 -0.01062 134 3PZ -0.00457 0.01039 -0.00894 0.03679 0.00262 135 4XX 0.00030 -0.00101 0.00180 -0.00233 -0.00142 136 4YY -0.00135 0.00295 -0.00112 0.00722 0.00061 137 4ZZ 0.00035 -0.00064 0.00018 -0.00299 -0.00014 138 4XY 0.00076 -0.00113 0.00100 -0.00544 -0.00035 139 4XZ 0.00028 -0.00057 0.00173 0.00133 -0.00168 140 4YZ -0.00065 0.00114 -0.00064 0.00428 0.00019 141 13 C 1S -0.00196 0.00401 -0.00729 0.00191 0.00421 142 2S 0.00406 -0.00766 0.01318 -0.00533 -0.00731 143 2PX 0.00512 -0.00918 0.01762 -0.01251 -0.00817 144 2PY -0.00314 0.00552 -0.01225 -0.00174 0.00754 145 2PZ 0.00351 -0.00477 0.00924 -0.00300 -0.00753 146 3S 0.00558 -0.01182 0.04851 0.00309 -0.03285 147 3PX 0.00042 -0.00219 0.01622 -0.00338 -0.00822 148 3PY -0.00181 0.00202 -0.01083 0.00470 0.00080 149 3PZ 0.00156 -0.00046 0.00238 -0.00958 -0.00340 150 4XX 0.00007 -0.00024 -0.00055 -0.00137 -0.00083 151 4YY -0.00001 0.00008 0.00075 0.00138 0.00015 152 4ZZ -0.00037 0.00095 -0.00091 -0.00051 0.00102 153 4XY -0.00018 0.00067 -0.00047 -0.00067 0.00044 154 4XZ 0.00019 -0.00015 0.00078 -0.00078 0.00022 155 4YZ 0.00000 -0.00001 0.00051 0.00141 -0.00023 156 14 C 1S -0.00411 0.00764 -0.00761 -0.00357 0.00129 157 2S 0.00654 -0.01499 0.02142 0.00671 -0.00080 158 2PX 0.01489 -0.03509 0.02808 0.01684 -0.01973 159 2PY -0.00211 0.00562 -0.00184 -0.00369 -0.00361 160 2PZ -0.00320 0.00591 -0.00419 -0.00762 -0.01277 161 3S 0.01979 -0.03684 0.03229 0.02326 -0.01263 162 3PX 0.01540 -0.02790 0.01675 0.01174 -0.02388 163 3PY -0.00454 0.00841 -0.01667 -0.00615 -0.00252 164 3PZ -0.00299 0.00157 0.01104 -0.01213 -0.02004 165 4XX -0.00201 0.00395 -0.00833 -0.00293 0.00477 166 4YY 0.00015 -0.00069 0.00296 0.00076 -0.00114 167 4ZZ 0.00012 -0.00083 0.00365 0.00066 -0.00203 168 4XY -0.00057 0.00127 -0.00101 -0.00064 0.00083 169 4XZ 0.00114 -0.00281 0.00328 0.00129 -0.00117 170 4YZ 0.00005 -0.00012 -0.00056 -0.00104 0.00103 171 15 C 1S 0.01032 -0.02115 0.04294 0.02036 -0.03938 172 2S -0.02015 0.03150 -0.08517 -0.04251 0.07842 173 2PX -0.05110 0.10767 -0.16283 -0.09847 0.15927 174 2PY -0.02226 0.04323 -0.08573 -0.02778 0.06378 175 2PZ 0.03383 -0.07520 0.13863 0.06569 -0.10420 176 3S 0.00741 0.00668 -0.09208 -0.04353 0.12150 177 3PX -0.00329 0.02257 -0.07120 -0.04795 0.06814 178 3PY -0.00230 0.01072 -0.04288 -0.00592 0.04308 179 3PZ 0.00961 -0.02328 0.05920 0.05118 -0.04943 180 4XX -0.00271 0.00482 0.00165 -0.00395 0.00605 181 4YY 0.00124 -0.00340 0.00499 0.00871 -0.00216 182 4ZZ -0.00107 0.00076 0.00019 -0.00280 -0.00868 183 4XY -0.00259 0.00552 -0.00503 0.00358 0.00657 184 4XZ 0.00473 -0.00959 0.00795 0.00616 -0.00237 185 4YZ 0.00203 -0.00424 0.00516 -0.00273 -0.00385 186 16 H 1S -0.00680 0.01378 -0.00418 0.03454 0.00231 187 2S -0.00953 0.01944 -0.01159 0.06822 0.01355 188 3PX 0.00031 -0.00053 0.00024 -0.00152 -0.00007 189 3PY -0.00004 0.00003 -0.00004 -0.00012 -0.00006 190 3PZ -0.00018 0.00044 -0.00021 0.00078 0.00037 191 17 H 1S -0.00031 -0.00059 -0.00045 0.00026 0.00018 192 2S 0.00056 -0.00421 0.00608 -0.00224 -0.00734 193 3PX 0.00038 -0.00089 0.00116 0.00020 -0.00134 194 3PY -0.00006 -0.00003 -0.00003 -0.00008 -0.00026 195 3PZ -0.00004 0.00009 -0.00002 -0.00005 0.00010 196 18 H 1S -0.00244 0.00945 -0.01661 -0.00624 0.01349 197 2S -0.00317 0.01338 -0.02637 -0.01218 0.03059 198 3PX 0.00015 -0.00051 0.00030 0.00002 -0.00027 199 3PY -0.00008 0.00030 -0.00035 -0.00014 0.00036 200 3PZ -0.00030 0.00028 -0.00053 -0.00022 0.00052 201 19 H 1S 0.00749 -0.01748 0.02585 0.02478 -0.01009 202 2S 0.01075 -0.02148 0.03743 0.05937 -0.02198 203 3PX -0.00106 0.00194 -0.00298 -0.00290 0.00288 204 3PY -0.00014 0.00027 -0.00101 -0.00084 0.00119 205 3PZ 0.00031 -0.00095 0.00233 0.00157 -0.00191 206 20 H 1S -0.00911 0.02041 -0.02383 -0.01367 0.01470 207 2S -0.01135 0.02892 -0.05204 -0.01978 0.02498 208 3PX 0.00037 -0.00047 0.00087 0.00035 -0.00047 209 3PY -0.00010 0.00039 -0.00063 -0.00038 0.00042 210 3PZ 0.00009 -0.00011 0.00048 0.00032 -0.00057 211 21 H 1S 0.00578 -0.01232 0.01767 0.00717 0.00022 212 2S 0.00307 -0.00942 0.02021 -0.00231 -0.01726 213 3PX -0.00007 -0.00029 0.00070 -0.00005 -0.00130 214 3PY 0.00010 -0.00020 0.00055 0.00039 -0.00009 215 3PZ 0.00027 -0.00055 0.00028 0.00025 0.00040 216 22 H 1S 0.00062 -0.00189 -0.00193 0.00301 -0.00194 217 2S 0.00036 -0.00229 -0.00556 0.00371 0.00132 218 3PX 0.00012 -0.00018 0.00025 0.00013 0.00005 219 3PY -0.00001 -0.00001 0.00016 0.00013 0.00005 220 3PZ -0.00001 0.00008 0.00006 0.00004 -0.00001 221 23 H 1S -0.00188 0.00301 -0.00598 -0.00296 0.00595 222 2S -0.00391 0.00823 -0.01415 -0.01118 0.01271 223 3PX 0.00013 -0.00020 0.00010 -0.00043 -0.00018 224 3PY 0.00005 -0.00001 -0.00008 -0.00023 0.00025 225 3PZ 0.00000 -0.00005 0.00003 -0.00011 0.00000 6 7 8 9 10 6 3S 0.33839 7 3PX -0.05068 0.05330 8 3PY 0.04622 0.00552 0.07866 9 3PZ 0.01121 -0.00523 0.00031 0.05984 10 4XX -0.01019 0.00486 -0.00230 0.00342 0.00336 11 4YY -0.00450 0.00104 0.00471 0.00007 -0.00089 12 4ZZ -0.00359 -0.00241 -0.00343 -0.00308 -0.00113 13 4XY 0.00399 -0.00239 0.00086 0.00043 -0.00045 14 4XZ -0.00221 0.00094 0.00062 -0.00051 0.00015 15 4YZ 0.00291 -0.00022 0.00018 -0.00348 -0.00037 16 2 O 1S 0.04116 0.00381 0.00761 0.00897 -0.00618 17 2S -0.10268 -0.01369 -0.01650 -0.02027 0.01503 18 2PX -0.08468 -0.03944 0.01782 -0.05832 -0.00831 19 2PY 0.08082 0.00446 0.05238 0.01495 0.01492 20 2PZ 0.00533 -0.11770 0.01094 0.02297 -0.02815 21 3S -0.15315 -0.02443 -0.00686 -0.03221 0.01549 22 3PX -0.03977 -0.01289 0.01036 -0.03057 -0.00320 23 3PY 0.05766 0.00597 0.03005 0.01172 0.01125 24 3PZ 0.00984 -0.07378 0.00791 0.01278 -0.01960 25 4XX 0.00833 -0.00060 -0.00259 0.00301 0.00001 26 4YY 0.00245 0.00121 0.00244 0.00116 0.00076 27 4ZZ -0.00027 0.00048 -0.00136 -0.00222 -0.00065 28 4XY -0.00793 -0.00200 -0.00395 -0.00283 -0.00036 29 4XZ 0.00257 0.00130 -0.00039 -0.00334 0.00033 30 4YZ -0.00104 -0.00492 -0.00111 0.00105 -0.00080 31 3 C 1S 0.00751 0.00551 0.00878 0.00212 0.00017 32 2S -0.01050 -0.00855 -0.02043 0.00001 0.00007 33 2PX 0.04753 0.01817 0.00577 0.00919 -0.00380 34 2PY -0.02179 0.04018 -0.03158 0.01268 0.00215 35 2PZ 0.02977 0.02034 0.00447 -0.00587 -0.00136 36 3S 0.00020 -0.00531 -0.02821 -0.00043 -0.00188 37 3PX 0.02386 0.00653 0.00460 0.00443 -0.00006 38 3PY -0.00446 0.01598 0.00126 0.00667 0.00436 39 3PZ 0.01747 0.00021 0.00530 0.00147 -0.00181 40 4XX 0.00421 0.00175 0.00029 0.00403 -0.00016 41 4YY -0.00355 -0.00605 0.00239 -0.00203 -0.00054 42 4ZZ -0.00039 0.00508 -0.00093 -0.00138 0.00091 43 4XY 0.00192 -0.00324 0.00337 0.00000 0.00019 44 4XZ -0.00227 0.00093 0.00010 0.00005 0.00067 45 4YZ -0.00002 -0.00032 0.00286 -0.00131 0.00089 46 4 C 1S 0.01622 -0.00438 -0.00321 -0.00205 0.00269 47 2S 0.00784 0.01006 0.02368 0.01188 -0.00629 48 2PX 0.00643 0.02334 0.00088 0.00389 -0.00040 49 2PY -0.14157 0.00537 -0.13268 0.00536 0.01305 50 2PZ 0.02821 0.00021 -0.01345 0.02151 -0.00103 51 3S -0.04891 0.00846 0.01202 0.01284 -0.00675 52 3PX 0.00846 0.00845 0.00446 -0.00419 0.00157 53 3PY -0.01202 -0.00446 -0.03865 0.00629 0.00633 54 3PZ 0.01284 -0.00419 -0.00630 0.01506 0.00017 55 4XX -0.00675 0.00157 -0.00633 0.00017 0.00034 56 4YY 0.01607 -0.00188 0.00770 -0.00059 -0.00035 57 4ZZ -0.00772 -0.00044 -0.00366 -0.00097 0.00037 58 4XY 0.00402 -0.00231 0.00034 0.00056 -0.00022 59 4XZ 0.00092 0.00027 -0.00027 0.00096 -0.00010 60 4YZ 0.00341 0.00000 0.00082 -0.00348 -0.00049 61 5 H 1S 0.00486 0.01894 -0.00635 -0.00727 0.00217 62 2S -0.00844 0.02947 -0.00049 -0.01337 0.00505 63 3PX 0.00092 0.00039 -0.00005 0.00024 0.00001 64 3PY -0.00052 0.00075 -0.00040 0.00012 0.00013 65 3PZ 0.00005 0.00000 0.00029 0.00028 0.00000 66 6 H 1S 0.02436 0.00500 -0.00439 0.01307 -0.00275 67 2S 0.02134 0.00276 0.00363 0.01495 -0.00379 68 3PX -0.00011 0.00025 0.00045 -0.00007 0.00004 69 3PY -0.00034 0.00030 -0.00036 0.00017 -0.00003 70 3PZ 0.00052 0.00046 0.00000 -0.00005 -0.00004 71 7 O 1S -0.02140 0.00270 -0.00767 -0.00144 0.00012 72 2S 0.04398 -0.00380 0.01217 0.00499 -0.00021 73 2PX 0.01269 -0.01730 0.03329 -0.01823 0.00092 74 2PY 0.12759 -0.02036 0.08749 -0.00808 0.00258 75 2PZ 0.02031 -0.01253 0.01692 0.00721 -0.00044 76 3S 0.08050 -0.02004 0.03970 -0.00566 -0.00363 77 3PX 0.00915 -0.01318 0.02290 -0.01049 0.00008 78 3PY 0.08755 -0.01177 0.06309 -0.00512 0.00191 79 3PZ 0.01509 -0.00921 0.01478 0.00313 -0.00077 80 4XX 0.00021 0.00040 -0.00190 0.00135 -0.00011 81 4YY -0.00644 0.00071 -0.00409 0.00070 0.00007 82 4ZZ -0.00146 0.00024 -0.00094 -0.00050 0.00027 83 4XY -0.00010 0.00156 0.00087 0.00102 -0.00031 84 4XZ -0.00029 0.00071 -0.00021 0.00014 0.00003 85 4YZ 0.00066 0.00085 0.00135 -0.00045 -0.00005 86 8 H 1S -0.05296 0.00205 -0.01782 0.00049 0.00227 87 2S -0.04674 -0.00276 -0.02167 0.00687 0.00391 88 3PX -0.00011 0.00038 0.00011 0.00004 -0.00005 89 3PY -0.00144 0.00011 -0.00228 0.00056 0.00031 90 3PZ -0.00168 0.00028 -0.00087 0.00032 0.00004 91 9 H 1S 0.10462 -0.02407 -0.03168 -0.08297 -0.01285 92 2S 0.03032 -0.01363 -0.03025 -0.07050 -0.01225 93 3PX -0.00020 0.00147 0.00058 -0.00078 0.00016 94 3PY 0.00381 -0.00023 0.00224 -0.00184 -0.00044 95 3PZ 0.00795 -0.00152 -0.00167 -0.00207 -0.00027 96 10 C 1S 0.01423 -0.00493 -0.00088 0.01075 0.00063 97 2S -0.01244 0.01540 0.00716 -0.01186 -0.00155 98 2PX -0.03725 0.01733 0.01162 0.00134 -0.00152 99 2PY 0.00525 0.00524 -0.00051 0.00793 0.00038 100 2PZ 0.02591 -0.04089 -0.01929 0.00297 0.00363 101 3S 0.01217 -0.00486 0.00876 -0.01104 -0.00319 102 3PX -0.03460 0.01410 0.01121 -0.00326 -0.00154 103 3PY 0.01707 -0.00664 0.00508 0.01145 0.00171 104 3PZ 0.00777 -0.00788 -0.00531 0.00467 0.00256 105 4XX 0.00085 -0.00031 0.00001 0.00028 0.00005 106 4YY -0.00175 0.00087 -0.00034 -0.00087 -0.00007 107 4ZZ 0.00199 -0.00135 -0.00021 0.00134 0.00032 108 4XY -0.00310 0.00164 0.00141 -0.00118 -0.00004 109 4XZ -0.00266 0.00100 0.00058 -0.00236 0.00014 110 4YZ -0.00019 0.00225 0.00121 0.00017 -0.00021 111 11 C 1S 0.00389 -0.00200 0.00208 -0.00045 0.00012 112 2S -0.01612 0.00148 -0.00730 -0.00421 -0.00001 113 2PX -0.05194 0.02524 0.01765 -0.01352 -0.00105 114 2PY 0.00447 -0.01535 -0.00401 0.00053 0.00117 115 2PZ 0.04026 0.00049 0.01595 0.01282 -0.00008 116 3S -0.03617 0.01364 -0.02190 -0.00743 -0.00049 117 3PX -0.03776 0.01926 0.01480 -0.01284 -0.00037 118 3PY 0.01331 -0.01177 0.00184 0.00540 0.00162 119 3PZ 0.02182 -0.00541 0.01006 0.00444 -0.00007 120 4XX 0.00089 -0.00010 0.00040 0.00022 0.00000 121 4YY 0.00169 0.00044 0.00145 -0.00012 -0.00008 122 4ZZ -0.00176 -0.00036 -0.00157 0.00010 0.00006 123 4XY 0.00156 -0.00097 -0.00097 0.00008 0.00008 124 4XZ -0.00053 0.00032 0.00006 -0.00057 0.00002 125 4YZ -0.00066 0.00168 0.00076 0.00032 -0.00015 126 12 C 1S -0.00322 0.00120 0.00454 -0.00159 -0.00041 127 2S -0.02569 0.00319 -0.01855 -0.00678 0.00007 128 2PX -0.01446 -0.00980 -0.02007 0.00133 0.00117 129 2PY 0.08014 -0.00385 0.04590 0.00179 -0.00022 130 2PZ 0.01327 -0.01554 0.01175 -0.00885 0.00018 131 3S -0.02616 0.00149 -0.02516 -0.01504 0.00109 132 3PX -0.00199 -0.00378 -0.00830 -0.00880 0.00079 133 3PY 0.02349 0.00130 0.01021 -0.00083 -0.00165 134 3PZ 0.01245 -0.01166 0.01694 -0.00514 -0.00126 135 4XX -0.00184 0.00108 -0.00146 0.00052 -0.00006 136 4YY 0.00555 -0.00022 0.00420 -0.00007 -0.00025 137 4ZZ -0.00187 -0.00065 -0.00193 -0.00007 0.00010 138 4XY -0.00166 0.00039 -0.00172 -0.00077 0.00024 139 4XZ -0.00050 0.00112 0.00141 -0.00063 -0.00005 140 4YZ 0.00164 -0.00004 0.00156 0.00025 -0.00015 141 13 C 1S 0.00484 -0.00351 -0.00014 0.00292 -0.00014 142 2S -0.01232 0.01088 -0.00174 -0.00274 0.00017 143 2PX -0.02916 0.01699 -0.01344 -0.00517 0.00028 144 2PY 0.01789 -0.00577 0.00217 0.01709 0.00096 145 2PZ -0.03860 0.00900 0.00156 -0.01212 -0.00091 146 3S -0.02106 0.01984 0.00507 -0.01252 -0.00076 147 3PX -0.00833 0.00822 -0.00142 -0.00358 0.00010 148 3PY 0.01229 -0.00340 0.00667 0.00746 0.00041 149 3PZ -0.01343 0.00327 -0.00230 -0.00451 -0.00011 150 4XX -0.00192 -0.00011 -0.00101 -0.00006 -0.00010 151 4YY 0.00027 0.00044 0.00111 -0.00052 0.00004 152 4ZZ 0.00216 -0.00094 -0.00056 0.00086 0.00002 153 4XY 0.00200 0.00065 -0.00058 0.00063 -0.00030 154 4XZ -0.00084 0.00048 -0.00080 -0.00018 0.00004 155 4YZ -0.00147 0.00031 0.00122 -0.00051 -0.00015 156 14 C 1S 0.01536 -0.00732 -0.00128 -0.00036 -0.00212 157 2S -0.02860 0.00644 0.00515 -0.00525 0.00428 158 2PX -0.06695 -0.00512 0.02426 -0.02620 0.01129 159 2PY 0.00554 0.00462 -0.00032 -0.01329 -0.00254 160 2PZ 0.03833 -0.00079 -0.01250 -0.00179 0.00217 161 3S -0.03975 0.00216 0.01496 -0.00711 0.00210 162 3PX -0.03853 -0.00579 0.01029 -0.01515 0.00338 163 3PY 0.01631 -0.00230 -0.00002 -0.00542 -0.00146 164 3PZ 0.01449 -0.00264 -0.00851 -0.00393 -0.00012 165 4XX 0.00532 -0.00274 -0.00133 0.00201 0.00017 166 4YY -0.00133 0.00134 0.00005 -0.00082 -0.00016 167 4ZZ -0.00108 0.00099 0.00087 -0.00016 -0.00020 168 4XY 0.00217 0.00020 -0.00079 0.00091 -0.00029 169 4XZ -0.00405 0.00099 0.00146 -0.00107 0.00041 170 4YZ -0.00183 -0.00013 0.00005 0.00007 0.00000 171 15 C 1S 0.02051 -0.00224 0.00560 -0.00149 -0.00293 172 2S 0.01117 -0.00713 -0.00698 0.02122 0.00544 173 2PX 0.10868 -0.03648 -0.04302 0.06384 -0.00537 174 2PY 0.06934 -0.03413 0.00853 0.02558 0.00475 175 2PZ -0.06278 0.06570 0.03478 -0.02819 -0.00848 176 3S -0.02817 0.02008 -0.01182 0.02446 0.01368 177 3PX 0.01585 -0.01418 -0.02391 0.02408 -0.00181 178 3PY 0.00612 -0.00118 -0.00148 0.01034 0.00440 179 3PZ -0.01335 0.02077 0.02348 -0.01205 -0.00592 180 4XX 0.00508 -0.00172 -0.00142 0.00265 0.00044 181 4YY -0.00399 0.00248 0.00238 -0.00115 -0.00031 182 4ZZ 0.00127 -0.00059 -0.00021 -0.00288 -0.00042 183 4XY 0.00589 -0.00122 0.00151 0.00283 -0.00029 184 4XZ -0.01061 0.00325 0.00321 -0.00119 0.00033 185 4YZ -0.00385 0.00278 -0.00071 -0.00075 -0.00015 186 16 H 1S 0.04847 -0.00156 0.03077 -0.00217 -0.00071 187 2S 0.05897 -0.00238 0.04644 0.00028 -0.00065 188 3PX -0.00059 -0.00015 -0.00071 0.00004 0.00008 189 3PY -0.00090 0.00001 -0.00049 0.00013 -0.00003 190 3PZ 0.00027 -0.00027 0.00026 -0.00011 0.00000 191 17 H 1S 0.00837 0.00053 0.00353 0.00448 -0.00001 192 2S 0.00256 0.00623 0.00279 0.00314 -0.00048 193 3PX -0.00147 0.00069 0.00041 -0.00048 -0.00003 194 3PY -0.00038 -0.00007 -0.00008 -0.00026 -0.00002 195 3PZ -0.00002 0.00016 -0.00008 0.00005 0.00000 196 18 H 1S 0.00623 -0.02088 -0.00945 -0.00382 0.00192 197 2S 0.01031 -0.02670 -0.01229 0.00263 0.00307 198 3PX -0.00113 0.00067 0.00035 -0.00011 -0.00002 199 3PY 0.00028 -0.00043 -0.00029 -0.00002 0.00004 200 3PZ 0.00039 -0.00002 -0.00009 0.00043 0.00003 201 19 H 1S -0.04241 0.02354 0.00021 -0.00937 -0.00152 202 2S -0.04419 0.02513 0.00943 -0.01398 -0.00338 203 3PX 0.00191 -0.00069 -0.00127 0.00117 -0.00009 204 3PY -0.00117 0.00052 -0.00049 0.00011 0.00005 205 3PZ -0.00069 0.00108 0.00084 -0.00056 -0.00015 206 20 H 1S 0.04383 -0.00128 -0.01785 0.01730 -0.00300 207 2S 0.05553 -0.01004 -0.02216 0.02022 -0.00338 208 3PX -0.00015 0.00031 -0.00009 -0.00004 0.00011 209 3PY 0.00071 0.00001 -0.00039 0.00010 -0.00008 210 3PZ 0.00003 -0.00011 0.00025 -0.00047 0.00011 211 21 H 1S -0.03699 0.00454 0.00975 0.00039 -0.00005 212 2S -0.02879 0.00348 0.00569 -0.00311 -0.00220 213 3PX -0.00112 -0.00024 0.00040 -0.00082 0.00017 214 3PY -0.00066 0.00019 0.00028 -0.00024 -0.00004 215 3PZ -0.00131 0.00010 0.00017 0.00017 0.00009 216 22 H 1S -0.00534 -0.00353 0.00762 0.00017 0.00027 217 2S -0.00673 -0.00721 0.00721 0.00040 0.00085 218 3PX -0.00045 0.00023 0.00023 -0.00001 0.00002 219 3PY -0.00008 0.00000 0.00005 0.00017 0.00005 220 3PZ -0.00048 0.00017 -0.00013 -0.00020 -0.00005 221 23 H 1S 0.02654 -0.00519 -0.00319 0.01084 0.00116 222 2S 0.03154 -0.01107 -0.00855 0.01199 0.00162 223 3PX -0.00045 0.00030 -0.00035 -0.00001 -0.00001 224 3PY -0.00022 0.00000 -0.00009 0.00019 0.00004 225 3PZ 0.00055 0.00004 0.00001 0.00030 0.00005 11 12 13 14 15 11 4YY 0.00191 12 4ZZ -0.00024 0.00195 13 4XY -0.00003 0.00027 0.00131 14 4XZ -0.00023 0.00030 -0.00048 0.00189 15 4YZ -0.00022 0.00032 0.00017 -0.00009 0.00086 16 2 O 1S 0.00135 0.00267 0.00473 -0.00371 0.00195 17 2S -0.00298 -0.00530 -0.01062 0.00829 -0.00425 18 2PX 0.01019 0.00215 0.01070 -0.02391 0.00622 19 2PY -0.01460 -0.00121 0.01570 0.00557 0.00641 20 2PZ 0.00518 0.02273 0.00514 0.01757 -0.00201 21 3S 0.00137 -0.00725 -0.01609 0.00891 -0.00697 22 3PX 0.00620 -0.00101 0.00550 -0.01625 0.00327 23 3PY -0.01032 -0.00156 0.00939 0.00401 0.00374 24 3PZ 0.00352 0.01556 0.00201 0.01372 -0.00174 25 4XX -0.00044 -0.00007 -0.00032 0.00032 -0.00029 26 4YY -0.00064 -0.00008 0.00115 0.00006 0.00047 27 4ZZ 0.00011 0.00052 0.00006 -0.00032 0.00027 28 4XY 0.00027 0.00044 0.00017 -0.00104 0.00015 29 4XZ -0.00022 -0.00026 -0.00021 -0.00005 0.00024 30 4YZ -0.00006 0.00095 0.00021 0.00069 -0.00005 31 3 C 1S 0.00096 -0.00126 -0.00204 0.00016 -0.00080 32 2S -0.00282 0.00272 0.00480 0.00010 0.00186 33 2PX 0.00395 -0.00299 -0.00582 -0.00230 -0.00276 34 2PY 0.00184 -0.00484 -0.00865 -0.00061 -0.00381 35 2PZ 0.00291 -0.00263 -0.00540 -0.00183 -0.00125 36 3S -0.00266 0.00309 0.00419 -0.00205 0.00179 37 3PX 0.00193 -0.00281 -0.00237 -0.00125 -0.00098 38 3PY -0.00081 -0.00309 -0.00278 0.00055 -0.00169 39 3PZ 0.00145 0.00009 -0.00179 0.00211 -0.00088 40 4XX -0.00007 0.00002 -0.00001 0.00090 -0.00015 41 4YY 0.00026 0.00059 -0.00006 0.00012 -0.00008 42 4ZZ -0.00007 -0.00088 -0.00020 -0.00089 0.00014 43 4XY -0.00044 0.00031 0.00022 0.00085 0.00002 44 4XZ -0.00025 -0.00027 0.00038 0.00014 0.00018 45 4YZ -0.00033 -0.00034 0.00050 -0.00041 0.00023 46 4 C 1S -0.00742 0.00272 0.00045 0.00015 0.00073 47 2S 0.01357 -0.00639 -0.00127 -0.00035 -0.00104 48 2PX 0.00033 0.00047 0.00746 -0.00036 -0.00168 49 2PY -0.01322 0.01009 -0.00089 0.00105 -0.00001 50 2PZ 0.00030 -0.00145 -0.00175 -0.00006 0.01099 51 3S 0.01607 -0.00772 -0.00402 0.00092 -0.00341 52 3PX -0.00188 -0.00044 0.00231 0.00027 0.00000 53 3PY -0.00770 0.00366 0.00034 0.00027 0.00082 54 3PZ -0.00059 -0.00097 -0.00056 0.00096 0.00348 55 4XX -0.00035 0.00037 0.00022 -0.00010 0.00049 56 4YY 0.00003 -0.00054 -0.00003 0.00001 -0.00003 57 4ZZ -0.00054 0.00062 -0.00008 0.00020 -0.00035 58 4XY 0.00003 0.00008 0.00021 -0.00050 -0.00003 59 4XZ 0.00001 0.00020 0.00050 0.00009 -0.00012 60 4YZ 0.00003 0.00035 -0.00003 0.00012 0.00057 61 5 H 1S 0.00012 -0.00267 -0.00111 -0.00334 0.00062 62 2S 0.00029 -0.00520 -0.00209 -0.00630 0.00082 63 3PX 0.00007 -0.00013 -0.00008 -0.00007 -0.00003 64 3PY 0.00002 -0.00014 -0.00010 -0.00010 -0.00005 65 3PZ 0.00002 -0.00002 -0.00004 0.00002 -0.00003 66 6 H 1S 0.00049 0.00059 -0.00063 0.00160 -0.00104 67 2S 0.00078 0.00184 -0.00128 0.00446 -0.00165 68 3PX 0.00003 -0.00005 -0.00006 0.00000 -0.00001 69 3PY 0.00003 -0.00001 -0.00014 0.00010 -0.00005 70 3PZ 0.00005 -0.00003 -0.00008 -0.00003 -0.00002 71 7 O 1S -0.00090 -0.00053 0.00006 0.00013 -0.00020 72 2S 0.00122 0.00128 -0.00022 -0.00044 0.00037 73 2PX -0.00181 -0.00163 -0.00727 0.00065 -0.00297 74 2PY -0.00260 -0.00111 -0.00352 0.00073 -0.00128 75 2PZ -0.00121 0.00181 -0.00153 0.00264 -0.00137 76 3S 0.00277 0.00301 -0.00152 -0.00062 0.00037 77 3PX -0.00049 -0.00116 -0.00458 0.00102 -0.00159 78 3PY -0.00183 -0.00124 -0.00202 0.00033 -0.00085 79 3PZ -0.00036 0.00149 -0.00040 0.00181 -0.00127 80 4XX 0.00016 0.00002 -0.00013 0.00005 0.00006 81 4YY -0.00010 0.00000 0.00046 0.00006 0.00015 82 4ZZ -0.00024 -0.00003 -0.00016 -0.00015 -0.00024 83 4XY 0.00054 -0.00025 0.00033 -0.00002 0.00013 84 4XZ 0.00020 -0.00014 -0.00003 -0.00008 -0.00025 85 4YZ 0.00020 -0.00024 0.00006 -0.00011 0.00001 86 8 H 1S 0.00117 0.00063 0.00022 0.00035 -0.00741 87 2S -0.00248 0.00183 0.00116 0.00079 -0.00695 88 3PX 0.00007 -0.00001 0.00010 -0.00005 -0.00007 89 3PY -0.00034 0.00010 -0.00004 -0.00001 0.00013 90 3PZ 0.00020 -0.00007 -0.00003 -0.00002 -0.00018 91 9 H 1S -0.00657 0.01075 0.00165 0.00269 0.00823 92 2S -0.00515 0.01351 0.00097 0.00469 0.00776 93 3PX -0.00006 -0.00006 -0.00016 0.00022 0.00004 94 3PY 0.00018 0.00001 0.00001 0.00008 0.00010 95 3PZ -0.00041 0.00010 0.00005 0.00001 0.00022 96 10 C 1S 0.00014 -0.00238 0.00024 0.00033 -0.00036 97 2S -0.00100 0.00391 -0.00073 -0.00129 0.00098 98 2PX -0.00259 0.00333 0.00133 -0.00176 -0.00079 99 2PY 0.00162 -0.00382 0.00138 0.00189 -0.00073 100 2PZ 0.00340 -0.00915 0.00224 0.00382 -0.00129 101 3S -0.00313 0.00654 -0.00012 0.00259 0.00120 102 3PX -0.00150 0.00314 0.00057 -0.00011 -0.00055 103 3PY -0.00019 -0.00246 0.00095 0.00057 -0.00126 104 3PZ 0.00196 -0.00504 0.00035 -0.00081 -0.00087 105 4XX 0.00006 -0.00016 -0.00003 0.00013 -0.00001 106 4YY 0.00029 -0.00017 0.00015 0.00014 -0.00006 107 4ZZ -0.00034 -0.00002 0.00005 -0.00049 -0.00001 108 4XY -0.00005 0.00019 -0.00008 0.00009 0.00011 109 4XZ 0.00004 0.00007 -0.00014 0.00021 0.00014 110 4YZ 0.00008 0.00029 0.00003 -0.00011 -0.00003 111 11 C 1S -0.00018 -0.00012 -0.00030 -0.00041 0.00006 112 2S 0.00039 0.00004 0.00070 0.00079 -0.00067 113 2PX -0.00219 0.00416 -0.00098 0.00047 0.00187 114 2PY -0.00162 0.00132 -0.00050 -0.00145 -0.00037 115 2PZ 0.00109 -0.00118 -0.00056 -0.00021 0.00075 116 3S 0.00088 0.00118 0.00109 0.00139 -0.00117 117 3PX -0.00161 0.00282 -0.00050 0.00048 0.00113 118 3PY -0.00167 0.00003 0.00015 -0.00080 -0.00090 119 3PZ 0.00095 -0.00152 -0.00005 -0.00049 0.00064 120 4XX 0.00003 -0.00007 0.00002 -0.00002 0.00000 121 4YY -0.00003 0.00007 0.00003 -0.00005 -0.00004 122 4ZZ -0.00004 0.00003 -0.00016 -0.00005 0.00014 123 4XY 0.00009 -0.00013 -0.00010 0.00009 0.00007 124 4XZ -0.00005 0.00004 0.00009 0.00001 -0.00015 125 4YZ -0.00012 0.00033 -0.00019 -0.00017 0.00015 126 12 C 1S -0.00039 -0.00028 0.00082 -0.00024 -0.00106 127 2S 0.00045 0.00059 -0.00165 0.00100 0.00191 128 2PX 0.00072 -0.00056 -0.00457 0.00075 0.00498 129 2PY -0.00087 -0.00005 0.00349 -0.00078 -0.00276 130 2PZ -0.00079 -0.00053 0.00379 -0.00060 -0.00359 131 3S -0.00057 -0.00015 -0.00172 -0.00098 0.00422 132 3PX -0.00080 0.00080 -0.00205 0.00078 0.00282 133 3PY 0.00003 0.00139 0.00181 0.00159 -0.00187 134 3PZ 0.00120 -0.00058 0.00149 -0.00003 -0.00195 135 4XX 0.00007 0.00011 -0.00002 0.00011 0.00022 136 4YY 0.00014 -0.00016 0.00017 -0.00010 -0.00012 137 4ZZ -0.00007 0.00008 0.00002 0.00010 -0.00022 138 4XY -0.00031 0.00019 0.00013 0.00010 -0.00019 139 4XZ -0.00023 0.00021 0.00016 0.00002 -0.00001 140 4YZ 0.00026 -0.00015 -0.00014 -0.00006 0.00009 141 13 C 1S -0.00003 -0.00030 0.00013 -0.00046 0.00014 142 2S 0.00018 0.00076 0.00011 0.00064 -0.00013 143 2PX -0.00070 0.00083 0.00036 0.00090 -0.00047 144 2PY -0.00148 0.00035 0.00029 -0.00093 0.00104 145 2PZ 0.00022 0.00104 -0.00022 0.00030 0.00013 146 3S 0.00044 0.00186 0.00057 0.00296 -0.00050 147 3PX -0.00084 0.00093 0.00031 0.00103 -0.00051 148 3PY -0.00124 0.00056 0.00004 -0.00090 0.00089 149 3PZ -0.00030 0.00058 0.00053 0.00014 -0.00031 150 4XX 0.00003 0.00007 -0.00019 -0.00001 0.00020 151 4YY -0.00001 -0.00005 0.00005 0.00002 -0.00007 152 4ZZ -0.00004 -0.00003 0.00012 -0.00003 -0.00009 153 4XY 0.00007 0.00014 0.00012 -0.00007 -0.00009 154 4XZ -0.00005 0.00002 0.00007 0.00004 -0.00006 155 4YZ 0.00008 0.00005 0.00004 0.00002 -0.00006 156 14 C 1S 0.00029 0.00035 0.00038 -0.00082 0.00011 157 2S -0.00124 -0.00136 -0.00073 0.00172 -0.00006 158 2PX -0.00290 -0.00401 -0.00145 0.00269 0.00095 159 2PY 0.00102 0.00079 0.00018 -0.00048 -0.00099 160 2PZ -0.00077 -0.00064 -0.00007 -0.00049 0.00074 161 3S -0.00047 0.00070 -0.00211 0.00455 -0.00083 162 3PX -0.00043 -0.00064 -0.00118 0.00282 0.00046 163 3PY 0.00004 0.00060 0.00079 -0.00137 -0.00009 164 3PZ -0.00057 0.00108 -0.00062 0.00201 0.00051 165 4XX -0.00025 -0.00016 0.00023 -0.00050 -0.00004 166 4YY 0.00024 0.00000 0.00007 0.00017 -0.00010 167 4ZZ -0.00001 0.00027 -0.00013 0.00018 0.00009 168 4XY -0.00008 0.00017 -0.00007 -0.00009 0.00005 169 4XZ -0.00010 0.00000 -0.00014 0.00012 0.00003 170 4YZ -0.00010 0.00005 -0.00005 -0.00003 0.00004 171 15 C 1S 0.00109 0.00016 -0.00292 0.00506 0.00205 172 2S -0.00315 -0.00079 0.00528 -0.00922 -0.00363 173 2PX -0.00391 0.00029 0.00534 -0.01126 -0.00437 174 2PY -0.01035 0.00122 -0.00453 -0.00588 0.00364 175 2PZ 0.00299 0.01106 -0.00503 0.00347 0.00211 176 3S -0.00373 -0.00678 0.00469 -0.01627 -0.00399 177 3PX -0.00113 0.00049 0.00150 -0.00475 -0.00290 178 3PY -0.00324 -0.00240 -0.00286 -0.00589 0.00122 179 3PZ 0.00257 0.00507 -0.00313 0.00299 0.00045 180 4XX -0.00047 -0.00027 -0.00022 0.00046 -0.00010 181 4YY 0.00084 -0.00029 0.00012 0.00027 -0.00014 182 4ZZ -0.00033 0.00063 -0.00016 0.00003 0.00041 183 4XY 0.00008 -0.00022 0.00013 -0.00040 -0.00013 184 4XZ 0.00018 0.00012 -0.00019 0.00037 0.00000 185 4YZ -0.00014 0.00056 -0.00015 0.00015 0.00010 186 16 H 1S 0.00042 -0.00055 0.00165 -0.00046 -0.00112 187 2S 0.00132 -0.00204 0.00151 -0.00152 -0.00150 188 3PX -0.00003 0.00000 -0.00008 0.00003 0.00009 189 3PY 0.00000 0.00001 -0.00001 0.00001 0.00000 190 3PZ 0.00001 -0.00003 0.00006 -0.00002 -0.00007 191 17 H 1S -0.00026 0.00092 -0.00083 -0.00054 0.00063 192 2S -0.00062 0.00189 -0.00165 -0.00079 0.00144 193 3PX -0.00006 0.00011 -0.00002 0.00002 0.00004 194 3PY -0.00003 0.00005 -0.00001 -0.00004 0.00000 195 3PZ 0.00000 -0.00003 -0.00001 0.00000 0.00001 196 18 H 1S 0.00003 -0.00217 0.00048 0.00040 -0.00014 197 2S -0.00053 -0.00320 0.00085 0.00034 -0.00062 198 3PX -0.00007 0.00008 0.00003 -0.00006 -0.00001 199 3PY 0.00004 -0.00011 0.00004 0.00006 -0.00001 200 3PZ 0.00001 -0.00009 0.00003 0.00000 -0.00001 201 19 H 1S 0.00676 -0.00184 0.00475 -0.00005 -0.00381 202 2S 0.00859 -0.00264 0.00217 0.00120 -0.00291 203 3PX -0.00012 0.00004 0.00008 -0.00019 -0.00007 204 3PY 0.00011 -0.00004 0.00022 -0.00019 -0.00019 205 3PZ 0.00005 0.00018 -0.00008 0.00004 0.00006 206 20 H 1S 0.00016 0.00095 0.00081 -0.00168 -0.00014 207 2S 0.00028 0.00033 0.00149 -0.00353 -0.00013 208 3PX -0.00001 -0.00004 -0.00003 0.00005 0.00002 209 3PY 0.00003 0.00001 0.00001 -0.00005 -0.00003 210 3PZ -0.00001 -0.00006 -0.00001 0.00004 0.00002 211 21 H 1S -0.00026 0.00072 -0.00074 0.00138 0.00008 212 2S -0.00023 0.00262 -0.00091 0.00188 0.00074 213 3PX -0.00007 -0.00004 -0.00001 0.00010 0.00004 214 3PY 0.00003 0.00002 -0.00002 0.00004 -0.00003 215 3PZ -0.00002 -0.00004 -0.00001 0.00004 -0.00001 216 22 H 1S 0.00012 0.00015 -0.00073 -0.00008 0.00086 217 2S 0.00007 -0.00043 -0.00150 -0.00016 0.00121 218 3PX 0.00000 0.00002 0.00001 0.00001 -0.00001 219 3PY -0.00004 -0.00001 0.00001 0.00001 0.00000 220 3PZ 0.00002 0.00001 0.00001 0.00001 -0.00002 221 23 H 1S -0.00055 -0.00045 0.00043 -0.00019 -0.00012 222 2S -0.00093 -0.00082 0.00080 -0.00034 -0.00065 223 3PX -0.00001 0.00004 0.00002 0.00001 -0.00004 224 3PY -0.00003 -0.00001 -0.00001 -0.00001 0.00002 225 3PZ -0.00002 0.00000 0.00000 0.00000 0.00002 16 17 18 19 20 16 2 O 1S 2.07586 17 2S -0.17673 0.49615 18 2PX -0.01625 0.03477 0.59318 19 2PY 0.03748 -0.06906 -0.02540 0.66288 20 2PZ 0.00292 -0.01154 -0.11858 -0.05623 0.77328 21 3S -0.25130 0.60230 0.07352 -0.21182 0.00890 22 3PX -0.00927 0.01911 0.35750 -0.03215 -0.14026 23 3PY 0.02487 -0.04625 -0.03935 0.42950 -0.05647 24 3PZ 0.00250 -0.01013 -0.12076 -0.05869 0.52754 25 4XX -0.01626 -0.00082 -0.01628 -0.00423 0.00198 26 4YY -0.01230 -0.00910 0.00299 0.03885 -0.00558 27 4ZZ -0.01212 -0.00955 0.00386 -0.00538 0.00113 28 4XY -0.00181 0.00395 0.02432 -0.01044 -0.00321 29 4XZ -0.00333 0.00707 0.00235 0.00110 -0.01157 30 4YZ -0.00121 0.00236 -0.00389 0.00113 0.02948 31 3 C 1S 0.00406 -0.00724 -0.02530 -0.06070 -0.02392 32 2S -0.00277 0.00345 0.05011 0.13488 0.05079 33 2PX 0.01759 -0.04221 -0.05388 -0.15194 -0.05357 34 2PY 0.02909 -0.06841 -0.12844 -0.21850 -0.13419 35 2PZ 0.01418 -0.03403 -0.05216 -0.13383 -0.04747 36 3S 0.02942 -0.07464 0.02991 0.09308 0.02217 37 3PX -0.00369 0.00841 -0.00914 -0.04992 -0.04000 38 3PY 0.00251 -0.00167 -0.04622 -0.00531 -0.07179 39 3PZ -0.00158 0.00378 -0.04278 -0.04331 0.03980 40 4XX 0.00303 -0.00618 -0.02173 0.00096 0.00825 41 4YY -0.00623 0.01477 0.01452 -0.00460 0.01715 42 4ZZ 0.00256 -0.00481 0.00313 -0.00171 -0.02900 43 4XY -0.00424 0.00988 -0.00485 0.02079 0.01785 44 4XZ -0.00190 0.00445 0.00172 0.01303 -0.00495 45 4YZ -0.00480 0.01138 0.01679 0.02116 -0.01331 46 4 C 1S -0.00086 0.00399 -0.00418 0.02074 -0.00234 47 2S 0.00437 -0.01109 0.01018 -0.04530 0.00460 48 2PX 0.00807 -0.02044 -0.00844 -0.03014 -0.00613 49 2PY -0.00031 0.01165 -0.04920 0.07079 -0.02815 50 2PZ 0.00446 -0.00792 -0.00146 -0.01070 -0.00631 51 3S -0.02140 0.04397 0.01268 -0.12759 0.02031 52 3PX 0.00270 -0.00380 -0.01730 0.02036 -0.01253 53 3PY 0.00767 -0.01217 -0.03328 0.08749 -0.01692 54 3PZ -0.00144 0.00499 -0.01823 0.00809 0.00721 55 4XX 0.00012 -0.00021 0.00092 -0.00258 -0.00044 56 4YY -0.00090 0.00122 -0.00182 0.00260 -0.00121 57 4ZZ -0.00053 0.00128 -0.00163 0.00111 0.00182 58 4XY -0.00006 0.00022 0.00727 -0.00352 0.00153 59 4XZ 0.00013 -0.00044 0.00065 -0.00073 0.00264 60 4YZ 0.00020 -0.00037 0.00297 -0.00128 0.00137 61 5 H 1S 0.00759 -0.01802 0.01315 -0.01124 -0.08015 62 2S 0.00147 -0.00357 0.04873 -0.02975 -0.16548 63 3PX 0.00038 -0.00086 -0.00053 -0.00173 -0.00193 64 3PY 0.00015 -0.00029 -0.00013 -0.00248 -0.00436 65 3PZ 0.00060 -0.00087 -0.00135 -0.00184 -0.00085 66 6 H 1S 0.01144 -0.02763 -0.05216 -0.01396 0.03304 67 2S 0.00773 -0.01921 -0.08980 -0.03545 0.07923 68 3PX 0.00062 -0.00092 -0.00134 -0.00215 -0.00139 69 3PY 0.00042 -0.00085 -0.00318 -0.00289 0.00076 70 3PZ 0.00034 -0.00086 -0.00086 -0.00181 -0.00062 71 7 O 1S 0.00083 -0.00139 -0.00626 0.01208 -0.00842 72 2S -0.00139 0.00296 0.01167 -0.03132 0.01715 73 2PX -0.00626 0.01167 -0.02504 0.00002 0.01251 74 2PY -0.01208 0.03132 -0.00002 0.13301 -0.01062 75 2PZ -0.00842 0.01716 0.01251 0.01063 -0.00721 76 3S -0.01267 0.02611 0.04750 -0.06394 0.06578 77 3PX -0.00841 0.01775 -0.02238 -0.00331 0.02828 78 3PY -0.00541 0.01440 0.00213 0.10309 -0.01792 79 3PZ -0.00931 0.01947 0.01706 0.00613 0.00039 80 4XX 0.00053 -0.00093 -0.00320 -0.00348 0.00037 81 4YY 0.00031 -0.00113 0.00022 0.00286 0.00128 82 4ZZ -0.00033 0.00087 -0.00027 -0.00098 -0.00470 83 4XY 0.00084 -0.00200 0.00089 -0.00380 -0.00074 84 4XZ 0.00011 -0.00047 -0.00103 -0.00268 -0.00111 85 4YZ 0.00053 -0.00112 -0.00024 -0.00042 -0.00152 86 8 H 1S -0.00239 0.00618 -0.01369 0.01132 -0.00119 87 2S -0.00222 0.00646 -0.02536 0.03132 0.00417 88 3PX 0.00018 -0.00059 0.00023 -0.00130 -0.00018 89 3PY -0.00008 0.00037 -0.00117 0.00143 -0.00177 90 3PZ 0.00007 -0.00005 -0.00037 0.00024 -0.00062 91 9 H 1S 0.01209 -0.02773 0.00129 0.00821 0.06383 92 2S 0.01199 -0.02625 -0.00432 0.00516 0.12020 93 3PX -0.00073 0.00162 -0.00347 0.00130 -0.00252 94 3PY -0.00009 -0.00011 0.00075 -0.00058 0.00160 95 3PZ -0.00032 0.00035 -0.00223 0.00095 -0.00126 96 10 C 1S -0.00043 0.00172 -0.00259 0.00114 -0.00135 97 2S 0.00167 -0.00296 0.01447 -0.00228 -0.01336 98 2PX 0.00323 -0.00687 0.01831 -0.00156 -0.01338 99 2PY -0.00085 0.00392 -0.00374 -0.00306 0.00260 100 2PZ -0.00295 0.00299 -0.01359 0.00368 -0.00013 101 3S 0.00568 -0.01135 -0.03228 0.01742 0.07633 102 3PX 0.00079 -0.00189 0.00261 -0.00760 0.01261 103 3PY -0.00035 0.00142 -0.01170 0.00785 0.01126 104 3PZ -0.00462 0.00846 0.01610 -0.00987 -0.04198 105 4XX -0.00009 0.00023 -0.00147 -0.00004 0.00062 106 4YY 0.00022 -0.00036 0.00078 0.00078 -0.00134 107 4ZZ 0.00046 -0.00098 0.00186 0.00137 -0.00293 108 4XY -0.00005 0.00005 -0.00033 -0.00048 0.00013 109 4XZ -0.00027 0.00046 -0.00095 -0.00081 0.00018 110 4YZ 0.00016 -0.00020 0.00027 -0.00019 0.00055 111 11 C 1S 0.00025 -0.00025 0.00097 -0.00067 -0.00120 112 2S -0.00021 0.00069 -0.00237 0.00097 0.00339 113 2PX 0.00126 -0.00192 -0.00017 -0.00636 -0.00125 114 2PY -0.00036 -0.00152 -0.00204 0.00424 0.00043 115 2PZ 0.00029 -0.00079 0.00255 -0.00430 0.00063 116 3S -0.00238 0.00712 0.00043 0.00346 -0.01999 117 3PX 0.00014 0.00026 0.00204 -0.00304 -0.00604 118 3PY 0.00005 -0.00086 -0.00595 0.01056 0.00550 119 3PZ 0.00241 -0.00622 0.00552 -0.00187 0.00570 120 4XX 0.00012 -0.00048 -0.00003 -0.00002 -0.00022 121 4YY -0.00002 -0.00006 0.00055 -0.00086 0.00020 122 4ZZ 0.00001 -0.00015 -0.00054 0.00047 -0.00058 123 4XY -0.00020 0.00045 -0.00117 0.00010 0.00095 124 4XZ -0.00007 0.00005 0.00006 0.00007 -0.00011 125 4YZ 0.00016 -0.00023 0.00075 -0.00016 -0.00045 126 12 C 1S -0.00016 -0.00046 0.00164 -0.00136 0.00267 127 2S -0.00075 0.00219 -0.00960 0.00468 -0.00131 128 2PX -0.00111 0.00639 -0.01378 0.00631 -0.00296 129 2PY 0.00077 -0.00349 0.00918 -0.00950 0.00733 130 2PZ -0.00067 -0.00177 0.00697 -0.00636 0.00659 131 3S 0.00832 -0.01717 0.00617 0.00378 -0.02230 132 3PX 0.00074 0.00025 -0.00563 0.01381 -0.00138 133 3PY -0.00190 0.00320 -0.01318 -0.00666 0.02083 134 3PZ -0.00159 0.00014 0.01042 -0.01567 0.01863 135 4XX 0.00030 -0.00063 -0.00119 0.00019 -0.00015 136 4YY 0.00006 -0.00043 0.00166 -0.00206 0.00135 137 4ZZ -0.00014 0.00037 -0.00149 0.00152 0.00080 138 4XY -0.00010 0.00027 -0.00165 0.00193 -0.00013 139 4XZ 0.00006 -0.00032 0.00029 -0.00087 0.00048 140 4YZ -0.00005 0.00002 0.00120 -0.00107 0.00012 141 13 C 1S -0.00033 0.00062 0.00267 -0.00190 -0.00015 142 2S 0.00117 -0.00249 -0.00447 0.00032 -0.00054 143 2PX 0.00103 -0.00315 -0.00734 0.00352 -0.00130 144 2PY -0.00030 0.00130 0.00271 -0.00288 -0.00246 145 2PZ 0.00000 -0.00124 -0.00233 0.00254 0.00146 146 3S -0.00100 0.00293 -0.01754 0.02023 0.00785 147 3PX -0.00044 0.00128 -0.00707 0.01416 0.00178 148 3PY 0.00070 -0.00210 0.00580 -0.01042 0.00244 149 3PZ 0.00112 -0.00314 0.00013 0.00845 -0.00420 150 4XX -0.00007 0.00021 0.00013 -0.00004 0.00021 151 4YY -0.00001 -0.00004 -0.00033 -0.00031 -0.00026 152 4ZZ 0.00000 0.00002 -0.00025 -0.00035 0.00027 153 4XY 0.00030 -0.00069 0.00149 -0.00007 -0.00026 154 4XZ 0.00003 -0.00011 -0.00043 0.00039 -0.00030 155 4YZ -0.00001 -0.00013 0.00053 -0.00024 0.00009 156 14 C 1S 0.00129 -0.00382 0.01009 0.00159 -0.00122 157 2S -0.00287 0.00666 -0.02415 0.00582 -0.00314 158 2PX -0.00823 0.01585 -0.04934 0.00135 0.01042 159 2PY 0.00224 -0.00551 0.01261 0.00154 -0.00194 160 2PZ -0.00009 0.00267 -0.01097 -0.00252 0.01365 161 3S -0.00651 0.00834 -0.05408 -0.05099 0.06832 162 3PX -0.00389 0.00431 -0.03230 -0.02420 0.04178 163 3PY 0.00445 -0.01008 0.01903 0.00276 -0.00407 164 3PZ -0.00115 0.00376 -0.03149 -0.00641 0.04258 165 4XX 0.00037 -0.00056 0.00340 0.00053 -0.00049 166 4YY 0.00018 -0.00016 -0.00098 0.00082 0.00021 167 4ZZ 0.00007 0.00015 -0.00193 0.00091 0.00071 168 4XY 0.00028 -0.00049 0.00124 0.00007 -0.00056 169 4XZ -0.00032 0.00058 -0.00297 -0.00018 0.00064 170 4YZ 0.00008 -0.00024 0.00033 0.00058 -0.00102 171 15 C 1S -0.00203 0.00427 -0.01806 -0.00520 0.01902 172 2S 0.00600 -0.01149 0.03224 0.01370 -0.02590 173 2PX 0.01217 -0.02544 0.07281 0.01464 -0.05292 174 2PY -0.00123 0.00319 0.01173 -0.00479 -0.02022 175 2PZ 0.00024 0.00114 -0.02073 -0.01144 0.02754 176 3S -0.00356 0.01163 0.12252 0.03823 -0.22532 177 3PX -0.00287 0.00450 0.04087 -0.02371 -0.01836 178 3PY -0.00925 0.02001 0.04751 -0.02464 -0.09144 179 3PZ -0.00386 0.00657 -0.02487 -0.03398 0.05762 180 4XX -0.00109 0.00244 -0.01081 0.00117 0.00245 181 4YY 0.00002 0.00009 0.00220 0.00040 -0.00011 182 4ZZ 0.00021 -0.00042 0.00233 0.00006 0.00077 183 4XY 0.00011 -0.00043 0.00300 0.00024 -0.00205 184 4XZ -0.00024 0.00061 -0.00161 -0.00015 0.00148 185 4YZ 0.00018 -0.00013 -0.00172 0.00043 0.00045 186 16 H 1S 0.00018 -0.00185 0.00885 -0.01097 0.00495 187 2S -0.00117 0.00078 0.02438 -0.01375 -0.00318 188 3PX -0.00005 0.00023 -0.00066 0.00076 -0.00023 189 3PY 0.00005 -0.00012 -0.00019 -0.00008 0.00033 190 3PZ -0.00001 0.00000 0.00019 -0.00019 -0.00004 191 17 H 1S 0.00010 -0.00051 0.00027 -0.00077 0.00075 192 2S -0.00016 0.00057 0.00144 -0.00302 -0.00471 193 3PX 0.00003 -0.00007 -0.00016 -0.00018 0.00007 194 3PY 0.00003 -0.00012 0.00023 -0.00003 -0.00014 195 3PZ 0.00000 0.00002 0.00002 0.00008 -0.00022 196 18 H 1S -0.00064 -0.00078 0.00037 0.00415 -0.00894 197 2S -0.00017 -0.00133 -0.00594 0.01009 -0.00431 198 3PX 0.00010 -0.00020 0.00073 -0.00004 -0.00101 199 3PY -0.00003 0.00005 -0.00022 -0.00004 0.00002 200 3PZ 0.00005 -0.00006 -0.00008 0.00008 0.00008 201 19 H 1S 0.00231 -0.00499 0.01554 0.00553 -0.00456 202 2S -0.00522 0.01005 0.02082 -0.02927 -0.00269 203 3PX 0.00032 -0.00042 0.00082 -0.00004 -0.00082 204 3PY -0.00001 -0.00002 0.00081 -0.00037 -0.00047 205 3PZ 0.00010 -0.00015 -0.00008 0.00029 0.00009 206 20 H 1S 0.00320 -0.00502 0.01945 -0.00087 -0.00420 207 2S 0.00434 -0.00839 0.04424 -0.00373 -0.01501 208 3PX -0.00009 0.00021 -0.00069 -0.00005 -0.00011 209 3PY 0.00004 -0.00011 0.00068 -0.00009 -0.00028 210 3PZ -0.00009 0.00025 -0.00066 0.00023 0.00025 211 21 H 1S -0.00136 0.00184 -0.00854 0.00167 -0.00333 212 2S 0.00090 -0.00285 -0.01387 0.00304 0.01850 213 3PX -0.00014 0.00032 -0.00113 0.00045 0.00066 214 3PY -0.00008 0.00013 -0.00017 -0.00008 0.00017 215 3PZ -0.00005 0.00003 -0.00038 -0.00003 -0.00018 216 22 H 1S -0.00096 0.00247 -0.00084 -0.00070 0.00130 217 2S -0.00242 0.00597 -0.00076 0.00159 -0.00102 218 3PX 0.00000 -0.00002 -0.00008 -0.00002 -0.00001 219 3PY -0.00004 0.00011 -0.00026 -0.00001 -0.00009 220 3PZ 0.00002 -0.00011 -0.00002 -0.00020 0.00025 221 23 H 1S 0.00028 0.00039 -0.00091 -0.00076 -0.00082 222 2S 0.00007 0.00090 -0.00208 0.00412 -0.00123 223 3PX 0.00004 -0.00012 -0.00007 -0.00015 0.00021 224 3PY -0.00004 0.00011 -0.00015 0.00014 -0.00020 225 3PZ 0.00002 -0.00001 -0.00005 0.00009 -0.00011 21 22 23 24 25 21 3S 0.78414 22 3PX 0.04315 0.22554 23 3PY -0.13816 -0.03209 0.28142 24 3PZ 0.00705 -0.11854 -0.04982 0.36598 25 4XX -0.00213 -0.00931 -0.00179 0.00263 0.00112 26 4YY -0.01878 0.00099 0.02480 -0.00534 -0.00033 27 4ZZ -0.01074 0.00234 -0.00368 0.00063 -0.00001 28 4XY 0.00677 0.01443 -0.00746 -0.00351 -0.00043 29 4XZ 0.00732 0.00212 0.00101 -0.00776 0.00001 30 4YZ 0.00246 -0.00503 0.00003 0.01948 0.00002 31 3 C 1S 0.01893 -0.00649 -0.03675 -0.00824 0.00037 32 2S -0.05088 0.01421 0.08099 0.01882 -0.00145 33 2PX -0.03184 -0.03154 -0.08823 -0.01768 0.01095 34 2PY -0.03912 -0.05084 -0.13229 -0.07008 0.00302 35 2PZ -0.02435 -0.01458 -0.07986 -0.04170 -0.00036 36 3S -0.13257 0.00665 0.05731 0.00213 -0.00017 37 3PX 0.01535 -0.00312 -0.02836 -0.02193 0.00349 38 3PY 0.00543 -0.01843 0.00182 -0.04365 0.00085 39 3PZ 0.01230 -0.02372 -0.02523 0.02599 0.00069 40 4XX -0.00918 -0.01353 0.00135 0.00769 0.00101 41 4YY 0.02365 0.00781 -0.00386 0.01153 -0.00066 42 4ZZ -0.00744 0.00436 -0.00070 -0.02067 -0.00031 43 4XY 0.00799 -0.00599 0.01302 0.01135 0.00004 44 4XZ 0.00225 0.00107 0.00797 -0.00397 -0.00044 45 4YZ 0.01068 0.01051 0.01379 -0.01106 -0.00035 46 4 C 1S -0.00545 -0.00305 0.01403 -0.00278 0.00018 47 2S -0.00620 0.00908 -0.03379 0.00417 0.00021 48 2PX -0.04384 -0.00250 -0.02191 -0.00397 0.00103 49 2PY -0.02730 -0.03596 0.05745 -0.02409 0.00315 50 2PZ -0.03519 0.00234 -0.00867 -0.00866 0.00124 51 3S 0.08050 0.00914 -0.08755 0.01509 0.00021 52 3PX -0.02004 -0.01318 0.01178 -0.00921 0.00040 53 3PY -0.03970 -0.02289 0.06309 -0.01478 0.00190 54 3PZ -0.00566 -0.01049 0.00513 0.00313 0.00135 55 4XX -0.00363 0.00008 -0.00191 -0.00077 -0.00011 56 4YY 0.00277 -0.00049 0.00183 -0.00036 0.00016 57 4ZZ 0.00301 -0.00116 0.00124 0.00149 0.00002 58 4XY 0.00152 0.00458 -0.00202 0.00040 0.00013 59 4XZ -0.00062 0.00102 -0.00033 0.00181 0.00005 60 4YZ -0.00037 0.00159 -0.00085 0.00127 -0.00006 61 5 H 1S -0.03939 0.01665 -0.00641 -0.06916 -0.00241 62 2S -0.01378 0.04511 -0.01905 -0.12565 -0.00371 63 3PX -0.00101 -0.00025 -0.00091 -0.00122 0.00014 64 3PY 0.00025 0.00054 -0.00143 -0.00280 0.00001 65 3PZ 0.00018 -0.00063 -0.00106 0.00011 0.00011 66 6 H 1S -0.04726 -0.04123 -0.00549 0.03242 0.00739 67 2S -0.02339 -0.06344 -0.01894 0.06878 0.00759 68 3PX 0.00014 -0.00021 -0.00131 -0.00088 -0.00013 69 3PY -0.00051 -0.00188 -0.00181 0.00087 0.00006 70 3PZ -0.00115 -0.00043 -0.00106 -0.00053 0.00006 71 7 O 1S -0.01267 -0.00841 0.00541 -0.00931 0.00053 72 2S 0.02611 0.01775 -0.01440 0.01947 -0.00093 73 2PX 0.04749 -0.02238 -0.00213 0.01706 -0.00320 74 2PY 0.06393 0.00331 0.10309 -0.00612 0.00348 75 2PZ 0.06579 0.02828 0.01793 0.00039 0.00037 76 3S 0.08156 0.03947 -0.03376 0.05521 -0.00168 77 3PX 0.03947 -0.02088 -0.00468 0.02363 -0.00183 78 3PY 0.03375 0.00468 0.07747 -0.01143 0.00184 79 3PZ 0.05522 0.02363 0.01143 0.00431 0.00061 80 4XX -0.00168 -0.00183 -0.00184 0.00061 0.00046 81 4YY -0.00519 -0.00071 0.00064 0.00027 -0.00030 82 4ZZ 0.00144 0.00023 -0.00037 -0.00350 0.00003 83 4XY -0.00287 0.00125 -0.00290 -0.00079 -0.00009 84 4XZ -0.00046 -0.00059 -0.00167 -0.00064 0.00004 85 4YZ -0.00227 -0.00082 -0.00069 -0.00081 0.00003 86 8 H 1S 0.01776 -0.00902 0.01024 0.00080 0.00040 87 2S 0.01417 -0.01536 0.02425 0.00414 0.00096 88 3PX -0.00074 0.00019 -0.00090 -0.00012 0.00001 89 3PY -0.00070 -0.00066 0.00114 -0.00137 0.00007 90 3PZ -0.00014 -0.00020 0.00022 -0.00043 0.00003 91 9 H 1S -0.05663 -0.01018 0.00328 0.05236 0.00156 92 2S -0.05118 -0.01953 -0.00160 0.08987 0.00006 93 3PX 0.00147 -0.00194 0.00100 -0.00132 0.00003 94 3PY 0.00040 0.00035 -0.00059 0.00141 -0.00005 95 3PZ -0.00114 -0.00123 0.00080 -0.00053 0.00027 96 10 C 1S -0.00207 -0.00019 0.00050 -0.00191 0.00026 97 2S -0.00923 0.01049 -0.00336 -0.00749 -0.00033 98 2PX -0.02165 0.01293 -0.01071 -0.00740 0.00028 99 2PY -0.00392 0.00094 -0.00282 0.00209 0.00090 100 2PZ 0.02887 -0.01441 0.00873 -0.00269 0.00009 101 3S -0.01997 -0.02827 0.00856 0.05488 0.00031 102 3PX -0.00883 0.00032 -0.01211 0.01125 -0.00005 103 3PY 0.00076 -0.00700 0.00525 0.00676 0.00065 104 3PZ 0.01953 0.01302 -0.00377 -0.03074 -0.00015 105 4XX 0.00041 -0.00095 0.00004 0.00043 0.00000 106 4YY -0.00045 0.00056 0.00058 -0.00076 -0.00005 107 4ZZ -0.00114 0.00129 0.00099 -0.00252 0.00004 108 4XY -0.00017 -0.00039 -0.00082 0.00044 -0.00009 109 4XZ 0.00160 -0.00102 -0.00045 0.00050 -0.00016 110 4YZ -0.00164 0.00062 -0.00033 0.00057 -0.00001 111 11 C 1S -0.00225 0.00070 -0.00170 -0.00188 0.00032 112 2S 0.00158 -0.00247 0.00125 0.00356 0.00015 113 2PX -0.01342 -0.00207 -0.01475 0.00431 -0.00079 114 2PY 0.01043 -0.00465 0.00495 -0.00092 -0.00053 115 2PZ -0.00560 0.00463 -0.00300 -0.00044 -0.00014 116 3S 0.00438 0.00461 0.00473 -0.01080 0.00016 117 3PX -0.00449 0.00040 -0.00865 -0.00005 -0.00077 118 3PY 0.00370 -0.00546 0.00778 0.00249 0.00009 119 3PZ -0.00615 0.00230 -0.00168 0.00240 -0.00024 120 4XX -0.00049 0.00004 -0.00001 -0.00025 -0.00002 121 4YY -0.00035 0.00045 -0.00079 0.00022 -0.00001 122 4ZZ -0.00018 -0.00059 0.00040 -0.00048 0.00000 123 4XY 0.00097 -0.00084 0.00050 0.00056 0.00001 124 4XZ 0.00042 -0.00001 0.00019 0.00000 -0.00001 125 4YZ -0.00147 0.00076 -0.00034 -0.00028 -0.00001 126 12 C 1S 0.00396 0.00110 -0.00042 0.00211 0.00015 127 2S -0.00136 -0.00863 0.00367 0.00001 -0.00008 128 2PX -0.00104 -0.01213 0.00172 -0.00297 0.00005 129 2PY -0.00253 0.00936 -0.00968 0.00637 -0.00052 130 2PZ 0.01807 0.00215 -0.00314 0.00498 -0.00014 131 3S -0.03247 -0.00380 0.00006 -0.01714 -0.00142 132 3PX -0.00292 -0.00609 0.00920 0.00004 -0.00013 133 3PY 0.00385 -0.00578 -0.00473 0.01746 0.00049 134 3PZ 0.02088 0.00480 -0.00924 0.01353 -0.00008 135 4XX -0.00194 -0.00056 0.00020 -0.00007 0.00010 136 4YY 0.00009 0.00124 -0.00179 0.00097 -0.00007 137 4ZZ 0.00072 -0.00108 0.00128 0.00060 0.00002 138 4XY -0.00001 -0.00114 0.00166 -0.00003 0.00005 139 4XZ -0.00059 0.00025 -0.00089 0.00058 -0.00004 140 4YZ 0.00047 0.00081 -0.00085 0.00003 -0.00007 141 13 C 1S 0.00269 0.00169 -0.00094 -0.00066 -0.00001 142 2S -0.00899 -0.00211 -0.00031 0.00094 0.00002 143 2PX -0.00846 -0.00424 0.00503 0.00040 0.00007 144 2PY -0.00034 0.00450 -0.00109 -0.00290 0.00022 145 2PZ 0.00434 -0.00517 0.00165 0.00174 -0.00007 146 3S -0.00167 -0.01004 0.01431 0.01040 0.00041 147 3PX -0.00004 -0.00377 0.01142 0.00261 0.00022 148 3PY -0.00088 0.00448 -0.00723 0.00117 0.00006 149 3PZ -0.00153 -0.00025 0.00682 -0.00253 0.00027 150 4XX 0.00013 -0.00010 -0.00008 0.00010 0.00000 151 4YY 0.00010 -0.00025 -0.00036 -0.00008 -0.00002 152 4ZZ 0.00007 0.00005 -0.00005 0.00012 0.00005 153 4XY -0.00213 0.00144 -0.00011 -0.00014 0.00006 154 4XZ -0.00024 -0.00022 0.00047 -0.00017 0.00002 155 4YZ 0.00062 0.00014 -0.00021 0.00006 -0.00003 156 14 C 1S -0.00283 0.00607 0.00088 -0.00209 -0.00005 157 2S 0.01523 -0.01850 0.00457 -0.00061 -0.00056 158 2PX 0.05969 -0.04605 0.00509 0.00759 -0.00254 159 2PY -0.01153 0.00790 -0.00074 -0.00115 0.00016 160 2PZ -0.00929 -0.00370 -0.00226 0.01280 0.00052 161 3S 0.03362 -0.04295 -0.03456 0.05271 -0.00029 162 3PX 0.03127 -0.03055 -0.01458 0.03065 -0.00127 163 3PY -0.01580 0.01221 0.00063 -0.00431 -0.00014 164 3PZ -0.00072 -0.02180 -0.00440 0.03286 0.00073 165 4XX -0.00134 0.00243 0.00032 -0.00094 0.00012 166 4YY -0.00086 -0.00054 0.00045 0.00041 0.00000 167 4ZZ -0.00002 -0.00124 0.00066 0.00067 0.00000 168 4XY -0.00185 0.00120 -0.00005 -0.00044 0.00009 169 4XZ 0.00209 -0.00236 0.00004 0.00060 -0.00011 170 4YZ 0.00013 0.00000 0.00044 -0.00092 0.00000 171 15 C 1S 0.00673 -0.01281 -0.00438 0.01678 -0.00090 172 2S -0.02307 0.02558 0.00996 -0.02493 0.00131 173 2PX -0.07170 0.06334 0.00856 -0.04977 0.00601 174 2PY 0.00639 0.00738 -0.00385 -0.02178 0.00160 175 2PZ -0.01355 -0.01072 -0.01370 0.03073 -0.00215 176 3S -0.00213 0.09652 0.02772 -0.16870 -0.00111 177 3PX -0.00258 0.03153 -0.01578 -0.01810 0.00213 178 3PY 0.02677 0.03699 -0.01579 -0.06818 -0.00015 179 3PZ 0.01157 -0.01701 -0.02512 0.04708 -0.00034 180 4XX 0.00202 -0.00659 0.00122 0.00207 0.00043 181 4YY 0.00072 0.00146 0.00001 0.00017 -0.00025 182 4ZZ -0.00057 0.00092 -0.00013 0.00057 -0.00010 183 4XY -0.00129 0.00265 -0.00011 -0.00182 0.00016 184 4XZ 0.00248 -0.00172 -0.00047 0.00140 -0.00034 185 4YZ -0.00180 -0.00091 0.00016 0.00072 0.00000 186 16 H 1S 0.00017 0.00700 -0.01013 0.00450 -0.00064 187 2S 0.00970 0.01817 -0.01216 -0.00210 -0.00096 188 3PX -0.00006 -0.00048 0.00051 -0.00020 0.00002 189 3PY -0.00015 -0.00014 -0.00002 0.00019 0.00002 190 3PZ 0.00037 0.00009 -0.00013 -0.00002 -0.00001 191 17 H 1S -0.00185 0.00046 -0.00037 0.00045 -0.00023 192 2S -0.00412 0.00212 -0.00241 -0.00323 -0.00029 193 3PX -0.00037 -0.00019 -0.00039 0.00019 -0.00002 194 3PY 0.00003 0.00008 -0.00003 -0.00010 -0.00001 195 3PZ -0.00020 0.00007 0.00003 -0.00018 0.00001 196 18 H 1S 0.01398 -0.00380 0.00565 -0.00771 -0.00021 197 2S 0.01343 -0.00814 0.01008 -0.00577 0.00008 198 3PX -0.00060 0.00055 -0.00026 -0.00064 -0.00001 199 3PY 0.00029 -0.00019 0.00004 0.00000 0.00001 200 3PZ -0.00031 0.00003 0.00005 0.00000 0.00002 201 19 H 1S -0.00919 0.01276 0.00362 -0.00087 -0.00100 202 2S 0.01883 0.01591 -0.02030 0.00197 -0.00152 203 3PX -0.00140 0.00085 -0.00002 -0.00079 0.00013 204 3PY -0.00029 0.00071 -0.00020 -0.00036 0.00002 205 3PZ -0.00045 -0.00002 0.00007 0.00023 -0.00005 206 20 H 1S -0.02797 0.02038 -0.00223 -0.00277 0.00144 207 2S -0.03037 0.03675 -0.00375 -0.01321 0.00128 208 3PX 0.00020 -0.00039 0.00000 0.00005 -0.00001 209 3PY -0.00053 0.00057 -0.00011 -0.00020 0.00003 210 3PZ 0.00062 -0.00055 0.00021 0.00022 -0.00002 211 21 H 1S 0.01224 -0.00871 0.00200 -0.00312 -0.00049 212 2S 0.00224 -0.01312 0.00274 0.01268 -0.00022 213 3PX 0.00111 -0.00109 0.00037 0.00049 -0.00004 214 3PY 0.00035 -0.00018 -0.00006 0.00014 -0.00001 215 3PZ 0.00041 -0.00034 0.00002 -0.00015 -0.00002 216 22 H 1S 0.00678 -0.00220 -0.00178 0.00061 -0.00018 217 2S 0.01410 -0.00315 0.00035 -0.00193 -0.00048 218 3PX 0.00003 -0.00007 -0.00001 0.00000 0.00000 219 3PY 0.00024 -0.00015 0.00005 -0.00007 0.00000 220 3PZ -0.00003 -0.00006 -0.00010 0.00019 0.00000 221 23 H 1S -0.00504 0.00273 0.00008 -0.00083 0.00023 222 2S -0.00205 0.00209 0.00477 -0.00167 0.00051 223 3PX -0.00028 0.00000 -0.00007 0.00018 0.00001 224 3PY 0.00009 -0.00009 0.00010 -0.00016 0.00000 225 3PZ -0.00028 0.00007 0.00005 -0.00007 0.00000 26 27 28 29 30 26 4YY 0.00273 27 4ZZ -0.00011 0.00072 28 4XY -0.00040 0.00026 0.00150 29 4XZ -0.00001 -0.00002 0.00012 0.00053 30 4YZ -0.00001 0.00008 -0.00003 -0.00037 0.00134 31 3 C 1S -0.00677 0.00042 -0.00300 -0.00134 -0.00386 32 2S 0.01263 -0.00068 0.00558 0.00194 0.00720 33 2PX -0.01115 -0.00073 0.00390 0.00211 -0.00578 34 2PY -0.00894 0.00027 -0.00164 -0.00111 -0.00628 35 2PZ -0.00997 0.00784 -0.00336 0.00266 0.00260 36 3S 0.00916 0.00185 0.00417 0.00090 0.00469 37 3PX -0.00352 -0.00088 0.00153 0.00153 -0.00260 38 3PY -0.00009 -0.00112 -0.00179 0.00025 -0.00269 39 3PZ -0.00334 0.00150 -0.00196 0.00048 0.00309 40 4XX -0.00009 -0.00041 -0.00085 -0.00025 -0.00004 41 4YY -0.00039 -0.00028 0.00052 -0.00029 0.00058 42 4ZZ -0.00009 0.00055 -0.00016 0.00043 -0.00100 43 4XY 0.00070 -0.00022 -0.00052 0.00001 0.00078 44 4XZ 0.00099 -0.00027 -0.00023 0.00005 -0.00012 45 4YZ 0.00095 -0.00033 0.00033 0.00045 -0.00032 46 4 C 1S 0.00132 0.00048 0.00064 0.00010 0.00041 47 2S -0.00155 -0.00008 -0.00121 -0.00004 -0.00118 48 2PX -0.00085 -0.00029 -0.00107 0.00020 -0.00150 49 2PY 0.00336 0.00306 0.00628 -0.00026 0.00324 50 2PZ 0.00076 0.00121 -0.00048 0.00115 -0.00007 51 3S -0.00644 -0.00146 0.00010 -0.00029 -0.00066 52 3PX 0.00071 0.00024 -0.00156 0.00071 -0.00085 53 3PY 0.00409 0.00094 0.00087 0.00021 0.00135 54 3PZ 0.00070 -0.00050 -0.00102 0.00014 0.00045 55 4XX 0.00007 0.00027 0.00031 0.00003 0.00005 56 4YY -0.00010 -0.00024 -0.00054 0.00020 -0.00020 57 4ZZ 0.00000 -0.00003 0.00025 -0.00014 0.00024 58 4XY -0.00046 0.00016 0.00033 0.00003 0.00006 59 4XZ 0.00006 -0.00015 0.00002 -0.00008 0.00011 60 4YZ -0.00015 0.00024 0.00013 0.00025 0.00001 61 5 H 1S 0.00029 0.00496 0.00022 0.00317 0.00167 62 2S -0.00150 0.00513 0.00062 0.00365 -0.00310 63 3PX -0.00010 0.00000 0.00007 0.00007 -0.00009 64 3PY -0.00009 -0.00002 0.00003 0.00002 -0.00017 65 3PZ -0.00022 -0.00010 -0.00012 -0.00012 -0.00028 66 6 H 1S -0.00039 -0.00246 0.00276 0.00073 0.00004 67 2S -0.00296 -0.00281 -0.00006 -0.00071 0.00079 68 3PX -0.00024 0.00011 -0.00028 -0.00008 -0.00012 69 3PY -0.00014 0.00001 -0.00008 -0.00004 0.00001 70 3PZ -0.00011 0.00010 0.00002 0.00007 0.00005 71 7 O 1S 0.00031 -0.00033 -0.00084 0.00011 -0.00053 72 2S -0.00113 0.00087 0.00200 -0.00047 0.00112 73 2PX 0.00022 -0.00027 -0.00089 -0.00103 0.00024 74 2PY -0.00286 0.00098 -0.00380 0.00268 -0.00043 75 2PZ 0.00128 -0.00470 0.00074 -0.00111 0.00152 76 3S -0.00519 0.00144 0.00287 -0.00046 0.00227 77 3PX -0.00071 0.00023 -0.00125 -0.00059 0.00082 78 3PY -0.00064 0.00037 -0.00290 0.00167 -0.00069 79 3PZ 0.00027 -0.00350 0.00079 -0.00064 0.00081 80 4XX -0.00030 0.00003 0.00009 0.00004 -0.00003 81 4YY 0.00082 -0.00020 0.00009 -0.00013 0.00012 82 4ZZ -0.00020 0.00012 0.00002 0.00007 -0.00006 83 4XY -0.00009 -0.00002 -0.00025 -0.00005 -0.00014 84 4XZ -0.00013 0.00007 0.00005 0.00002 -0.00003 85 4YZ -0.00012 0.00006 -0.00014 0.00003 -0.00032 86 8 H 1S 0.00025 -0.00086 0.00112 -0.00133 0.00062 87 2S 0.00127 -0.00157 0.00064 -0.00182 0.00111 88 3PX -0.00006 0.00001 0.00001 -0.00001 -0.00003 89 3PY 0.00009 0.00004 0.00007 0.00002 0.00001 90 3PZ 0.00002 0.00001 0.00004 -0.00002 0.00000 91 9 H 1S -0.00053 0.00481 0.00176 0.00487 0.00252 92 2S -0.00016 0.00488 0.00205 0.00256 0.00477 93 3PX 0.00003 -0.00002 -0.00018 0.00011 -0.00010 94 3PY -0.00006 0.00002 -0.00010 0.00010 -0.00001 95 3PZ -0.00003 0.00007 -0.00005 0.00026 -0.00003 96 10 C 1S 0.00019 -0.00012 -0.00008 0.00010 -0.00005 97 2S 0.00027 0.00135 0.00069 0.00019 -0.00068 98 2PX -0.00121 0.00134 0.00053 -0.00159 -0.00100 99 2PY 0.00092 0.00010 -0.00031 -0.00003 -0.00003 100 2PZ -0.00065 -0.00303 -0.00102 -0.00035 0.00004 101 3S 0.00058 0.00117 -0.00117 -0.00086 0.00293 102 3PX -0.00131 0.00107 -0.00001 -0.00123 0.00001 103 3PY 0.00051 -0.00068 -0.00082 -0.00058 0.00046 104 3PZ -0.00051 -0.00122 0.00039 0.00032 -0.00162 105 4XX -0.00002 -0.00004 -0.00008 0.00002 0.00004 106 4YY 0.00009 0.00000 0.00001 0.00005 -0.00008 107 4ZZ 0.00005 -0.00006 0.00008 -0.00003 -0.00007 108 4XY -0.00006 0.00012 -0.00004 -0.00001 -0.00004 109 4XZ -0.00005 0.00006 -0.00003 0.00009 -0.00002 110 4YZ 0.00007 0.00010 0.00001 0.00002 -0.00001 111 11 C 1S 0.00000 0.00023 -0.00002 -0.00001 -0.00016 112 2S 0.00024 0.00013 0.00011 -0.00007 0.00005 113 2PX -0.00127 0.00240 -0.00009 -0.00082 -0.00063 114 2PY -0.00096 -0.00099 0.00008 -0.00014 0.00025 115 2PZ 0.00005 -0.00041 -0.00022 0.00011 -0.00011 116 3S 0.00092 -0.00002 0.00079 0.00048 -0.00055 117 3PX -0.00088 0.00148 -0.00010 -0.00040 -0.00067 118 3PY -0.00002 -0.00064 -0.00036 -0.00044 0.00038 119 3PZ -0.00014 0.00000 -0.00021 -0.00003 0.00004 120 4XX -0.00001 -0.00001 -0.00003 0.00000 0.00000 121 4YY -0.00002 0.00003 -0.00001 -0.00001 -0.00003 122 4ZZ -0.00001 0.00000 0.00003 0.00001 0.00001 123 4XY 0.00006 -0.00005 -0.00001 0.00007 0.00007 124 4XZ -0.00003 -0.00004 0.00000 0.00001 -0.00002 125 4YZ 0.00003 0.00013 0.00005 0.00003 -0.00001 126 12 C 1S -0.00024 -0.00046 -0.00035 -0.00011 -0.00007 127 2S 0.00024 0.00046 0.00034 0.00018 0.00037 128 2PX 0.00099 0.00205 0.00084 0.00052 0.00078 129 2PY -0.00035 -0.00097 -0.00085 -0.00036 -0.00051 130 2PZ -0.00114 -0.00160 -0.00068 -0.00043 -0.00037 131 3S 0.00065 0.00246 0.00104 0.00073 -0.00054 132 3PX 0.00069 0.00130 0.00056 0.00068 0.00033 133 3PY -0.00012 -0.00106 -0.00064 -0.00031 0.00045 134 3PZ -0.00175 -0.00116 -0.00027 -0.00038 0.00013 135 4XX 0.00004 0.00007 0.00002 0.00004 0.00002 136 4YY -0.00007 -0.00006 -0.00012 -0.00003 -0.00005 137 4ZZ 0.00006 -0.00002 0.00001 -0.00002 0.00008 138 4XY 0.00007 -0.00006 0.00003 0.00001 0.00004 139 4XZ -0.00009 0.00002 -0.00005 -0.00004 -0.00004 140 4YZ -0.00006 -0.00002 -0.00003 0.00000 -0.00003 141 13 C 1S -0.00007 -0.00006 0.00004 0.00004 0.00005 142 2S 0.00011 0.00019 -0.00004 -0.00009 -0.00012 143 2PX -0.00011 -0.00037 -0.00022 0.00005 -0.00017 144 2PY -0.00007 0.00038 0.00008 0.00006 0.00011 145 2PZ -0.00054 -0.00037 -0.00009 -0.00011 0.00005 146 3S 0.00029 -0.00016 -0.00092 0.00023 -0.00010 147 3PX 0.00025 -0.00051 -0.00045 0.00011 0.00001 148 3PY -0.00068 0.00034 0.00021 -0.00007 0.00006 149 3PZ 0.00019 -0.00044 0.00013 -0.00001 -0.00006 150 4XX -0.00001 0.00007 0.00006 0.00001 0.00005 151 4YY -0.00002 -0.00005 -0.00005 -0.00001 -0.00004 152 4ZZ 0.00001 -0.00003 0.00000 0.00000 0.00001 153 4XY 0.00003 0.00003 0.00007 -0.00002 -0.00002 154 4XZ 0.00001 -0.00004 -0.00002 0.00001 -0.00002 155 4YZ -0.00006 -0.00005 -0.00001 -0.00001 -0.00002 156 14 C 1S -0.00039 -0.00036 0.00038 0.00009 -0.00004 157 2S -0.00011 -0.00067 -0.00124 0.00000 -0.00015 158 2PX -0.00111 -0.00157 -0.00232 0.00045 0.00033 159 2PY 0.00015 -0.00014 0.00061 -0.00008 -0.00026 160 2PZ 0.00061 0.00100 -0.00020 0.00011 0.00067 161 3S -0.00382 -0.00060 -0.00174 -0.00138 0.00195 162 3PX -0.00198 -0.00047 -0.00104 -0.00035 0.00132 163 3PY 0.00051 0.00015 0.00080 0.00004 -0.00014 164 3PZ -0.00028 0.00051 -0.00079 -0.00013 0.00164 165 4XX 0.00006 0.00000 0.00017 -0.00006 0.00004 166 4YY 0.00006 0.00000 -0.00006 0.00000 -0.00003 167 4ZZ 0.00004 0.00002 -0.00009 0.00004 0.00002 168 4XY 0.00001 0.00003 0.00005 -0.00001 -0.00001 169 4XZ -0.00003 -0.00003 -0.00013 0.00002 0.00001 170 4YZ -0.00001 -0.00004 0.00002 -0.00001 -0.00002 171 15 C 1S -0.00069 0.00024 -0.00073 0.00014 0.00045 172 2S 0.00151 -0.00009 0.00168 -0.00079 -0.00054 173 2PX 0.00104 -0.00080 0.00404 -0.00182 -0.00087 174 2PY -0.00132 -0.00033 0.00085 -0.00029 0.00040 175 2PZ -0.00003 0.00308 -0.00120 0.00058 -0.00003 176 3S 0.00396 -0.00058 0.00498 0.00137 -0.00752 177 3PX -0.00136 -0.00050 0.00297 -0.00103 -0.00027 178 3PY -0.00139 -0.00002 0.00222 0.00097 -0.00290 179 3PZ -0.00224 0.00103 -0.00115 -0.00018 0.00132 180 4XX -0.00008 -0.00022 -0.00041 -0.00004 0.00015 181 4YY 0.00012 -0.00003 -0.00009 -0.00001 -0.00011 182 4ZZ -0.00004 0.00017 0.00016 0.00015 0.00006 183 4XY 0.00000 -0.00008 -0.00001 -0.00007 -0.00011 184 4XZ -0.00004 0.00002 -0.00014 -0.00012 -0.00001 185 4YZ 0.00009 0.00018 0.00003 0.00002 0.00003 186 16 H 1S -0.00044 -0.00050 -0.00060 -0.00019 -0.00041 187 2S -0.00086 -0.00067 -0.00076 -0.00014 -0.00098 188 3PX 0.00005 0.00004 0.00001 0.00001 0.00002 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 190 3PZ -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 191 17 H 1S -0.00018 -0.00006 0.00013 0.00005 0.00006 192 2S -0.00019 0.00037 0.00030 0.00029 -0.00003 193 3PX -0.00004 0.00007 -0.00001 -0.00002 -0.00001 194 3PY -0.00001 0.00001 0.00001 0.00000 -0.00001 195 3PZ 0.00002 0.00001 0.00000 0.00001 -0.00001 196 18 H 1S -0.00059 -0.00123 -0.00009 -0.00027 -0.00023 197 2S -0.00036 -0.00157 -0.00037 -0.00050 0.00015 198 3PX -0.00002 0.00004 0.00002 -0.00002 -0.00005 199 3PY -0.00001 -0.00003 -0.00001 -0.00001 0.00000 200 3PZ 0.00003 0.00000 0.00000 0.00001 0.00001 201 19 H 1S 0.00141 0.00012 0.00005 -0.00006 -0.00098 202 2S -0.00082 0.00013 0.00003 0.00023 -0.00125 203 3PX 0.00000 -0.00001 0.00008 -0.00003 0.00000 204 3PY 0.00002 0.00001 0.00005 -0.00001 -0.00003 205 3PZ 0.00003 0.00005 -0.00003 0.00002 -0.00002 206 20 H 1S 0.00064 0.00087 0.00098 -0.00027 0.00005 207 2S 0.00066 0.00085 0.00207 -0.00023 -0.00020 208 3PX 0.00001 0.00001 -0.00003 0.00001 0.00000 209 3PY 0.00001 0.00001 0.00004 -0.00001 -0.00001 210 3PZ 0.00001 -0.00001 -0.00003 0.00002 0.00001 211 21 H 1S -0.00053 -0.00060 -0.00051 0.00002 -0.00019 212 2S -0.00027 -0.00007 -0.00043 0.00011 0.00069 213 3PX -0.00001 -0.00003 -0.00005 0.00002 0.00002 214 3PY -0.00002 -0.00002 -0.00001 0.00000 0.00000 215 3PZ -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 216 22 H 1S -0.00014 0.00027 0.00003 -0.00003 0.00018 217 2S -0.00007 0.00021 0.00002 0.00010 0.00025 218 3PX -0.00001 -0.00001 -0.00001 0.00000 0.00000 219 3PY -0.00001 -0.00001 -0.00002 0.00000 -0.00001 220 3PZ -0.00002 -0.00002 0.00000 0.00000 0.00000 221 23 H 1S 0.00044 0.00027 0.00004 0.00004 0.00003 222 2S 0.00074 -0.00018 0.00012 0.00003 0.00019 223 3PX -0.00001 0.00000 0.00001 -0.00001 0.00001 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05006 32 2S -0.06692 0.34952 33 2PX -0.01316 0.02331 0.41422 34 2PY 0.00000 0.00000 0.00000 0.29621 35 2PZ -0.01292 0.02019 -0.04034 -0.00001 0.42294 36 3S -0.14174 0.24399 0.03648 0.00000 0.05449 37 3PX -0.00700 0.01732 0.13943 0.00000 -0.01021 38 3PY 0.00000 0.00000 0.00000 0.06632 0.00000 39 3PZ -0.01303 0.02487 -0.00786 0.00000 0.12855 40 4XX -0.01422 -0.00660 0.01671 0.00000 -0.01120 41 4YY -0.01303 -0.01029 -0.01655 0.00000 -0.01470 42 4ZZ -0.01379 -0.00827 -0.00572 0.00000 0.02093 43 4XY 0.00000 0.00000 0.00000 -0.02252 0.00000 44 4XZ -0.00060 0.00145 -0.01483 0.00000 -0.00737 45 4YZ 0.00000 0.00000 0.00000 -0.01924 0.00000 46 4 C 1S -0.00303 0.00505 -0.01154 0.00153 -0.00716 47 2S 0.00548 -0.01376 0.02995 -0.00539 0.01653 48 2PX 0.00834 -0.02042 0.03396 -0.04421 0.01984 49 2PY -0.01109 0.03421 -0.02082 -0.02463 -0.02042 50 2PZ 0.00409 -0.00977 0.01896 -0.02945 0.00277 51 3S 0.00751 -0.01050 0.04753 0.02179 0.02977 52 3PX 0.00551 -0.00855 0.01817 -0.04018 0.02034 53 3PY -0.00878 0.02043 -0.00577 -0.03157 -0.00447 54 3PZ 0.00212 0.00001 0.00919 -0.01268 -0.00587 55 4XX 0.00017 0.00007 -0.00380 -0.00215 -0.00136 56 4YY 0.00096 -0.00282 0.00395 -0.00184 0.00291 57 4ZZ -0.00126 0.00272 -0.00299 0.00484 -0.00263 58 4XY 0.00204 -0.00480 0.00582 -0.00866 0.00540 59 4XZ 0.00016 0.00010 -0.00230 0.00061 -0.00183 60 4YZ 0.00081 -0.00186 0.00276 -0.00381 0.00125 61 5 H 1S -0.06106 0.12586 -0.04857 -0.00001 0.27109 62 2S -0.01361 0.03718 -0.06084 -0.00001 0.24085 63 3PX -0.00118 0.00209 0.00600 0.00000 0.00128 64 3PY 0.00000 0.00000 0.00000 0.00393 0.00000 65 3PZ 0.00523 -0.01073 0.00146 0.00000 -0.00795 66 6 H 1S -0.06094 0.12823 0.26381 0.00000 -0.09006 67 2S -0.01759 0.04681 0.22546 0.00000 -0.10116 68 3PX 0.00515 -0.01036 -0.00753 0.00000 0.00367 69 3PY 0.00000 0.00000 0.00000 0.00343 0.00000 70 3PZ -0.00182 0.00353 0.00300 0.00000 0.00576 71 7 O 1S 0.00406 -0.00277 0.01759 -0.02910 0.01418 72 2S -0.00724 0.00345 -0.04221 0.06841 -0.03403 73 2PX -0.02530 0.05010 -0.05388 0.12844 -0.05215 74 2PY 0.06070 -0.13489 0.15194 -0.21852 0.13381 75 2PZ -0.02391 0.05078 -0.05356 0.13418 -0.04745 76 3S 0.01893 -0.05088 -0.03184 0.03912 -0.02435 77 3PX -0.00649 0.01421 -0.03154 0.05084 -0.01458 78 3PY 0.03675 -0.08099 0.08823 -0.13230 0.07985 79 3PZ -0.00824 0.01882 -0.01768 0.07008 -0.04169 80 4XX 0.00037 -0.00145 0.01095 -0.00302 -0.00036 81 4YY -0.00677 0.01264 -0.01115 0.00894 -0.00997 82 4ZZ 0.00042 -0.00068 -0.00073 -0.00027 0.00784 83 4XY 0.00300 -0.00558 -0.00390 -0.00164 0.00336 84 4XZ -0.00134 0.00194 0.00211 0.00111 0.00266 85 4YZ 0.00386 -0.00720 0.00578 -0.00628 -0.00260 86 8 H 1S -0.00554 0.01549 -0.01470 0.02687 -0.01261 87 2S -0.00665 0.01866 -0.02419 0.03117 -0.02832 88 3PX -0.00004 -0.00022 0.00080 -0.00034 0.00086 89 3PY -0.00013 0.00045 -0.00035 -0.00035 -0.00022 90 3PZ -0.00006 0.00037 -0.00004 0.00020 0.00000 91 9 H 1S -0.00554 0.01549 -0.01470 -0.02687 -0.01261 92 2S -0.00665 0.01866 -0.02419 -0.03117 -0.02832 93 3PX -0.00004 -0.00022 0.00080 0.00034 0.00086 94 3PY 0.00013 -0.00045 0.00035 -0.00035 0.00022 95 3PZ -0.00006 0.00037 -0.00004 -0.00020 0.00000 96 10 C 1S -0.00046 0.00060 -0.00009 0.00026 0.00260 97 2S 0.00096 -0.00253 0.00253 0.00102 -0.00601 98 2PX 0.00574 -0.01612 0.00870 -0.00264 -0.02268 99 2PY 0.00115 -0.00325 0.00359 0.00046 -0.00044 100 2PZ 0.00044 -0.00163 0.00355 0.00203 0.00045 101 3S 0.00055 0.00419 -0.01106 -0.01597 -0.01218 102 3PX 0.00460 -0.01230 0.00641 -0.00297 -0.01497 103 3PY -0.00049 -0.00001 0.00277 -0.00357 0.00058 104 3PZ 0.00046 -0.00367 0.00597 0.00943 0.00601 105 4XX -0.00037 0.00032 -0.00020 0.00005 0.00134 106 4YY 0.00002 -0.00025 0.00030 -0.00022 -0.00028 107 4ZZ -0.00012 0.00029 -0.00027 -0.00009 -0.00058 108 4XY 0.00027 -0.00083 0.00050 0.00018 -0.00073 109 4XZ 0.00016 -0.00031 0.00035 0.00044 0.00031 110 4YZ 0.00003 0.00004 -0.00001 -0.00022 0.00007 111 11 C 1S -0.00046 0.00060 -0.00009 -0.00026 0.00260 112 2S 0.00096 -0.00253 0.00253 -0.00101 -0.00601 113 2PX 0.00574 -0.01612 0.00870 0.00264 -0.02268 114 2PY -0.00115 0.00325 -0.00360 0.00046 0.00044 115 2PZ 0.00044 -0.00164 0.00355 -0.00203 0.00045 116 3S 0.00055 0.00419 -0.01106 0.01597 -0.01219 117 3PX 0.00460 -0.01230 0.00641 0.00297 -0.01497 118 3PY 0.00049 0.00001 -0.00277 -0.00357 -0.00058 119 3PZ 0.00046 -0.00367 0.00597 -0.00944 0.00601 120 4XX -0.00037 0.00032 -0.00020 -0.00005 0.00134 121 4YY 0.00002 -0.00025 0.00030 0.00022 -0.00028 122 4ZZ -0.00012 0.00029 -0.00027 0.00009 -0.00058 123 4XY -0.00027 0.00083 -0.00050 0.00018 0.00073 124 4XZ 0.00016 -0.00031 0.00035 -0.00044 0.00031 125 4YZ -0.00003 -0.00004 0.00001 -0.00022 -0.00007 126 12 C 1S 0.00089 -0.00190 0.00254 -0.00099 0.00197 127 2S -0.00192 0.00623 -0.00769 0.00390 -0.00541 128 2PX -0.00404 0.01145 -0.01072 0.01148 -0.01078 129 2PY 0.00057 -0.00285 0.00203 0.00481 0.00265 130 2PZ 0.00265 -0.00672 0.00828 -0.00140 0.00412 131 3S -0.00396 0.00443 -0.01472 -0.00766 0.00637 132 3PX -0.00068 0.00147 0.00116 -0.00264 -0.00754 133 3PY -0.00046 0.00441 -0.00331 0.01504 -0.01402 134 3PZ 0.00194 -0.00813 0.01928 -0.00319 0.00388 135 4XX 0.00009 -0.00012 0.00120 -0.00119 -0.00004 136 4YY 0.00026 -0.00071 0.00000 0.00061 0.00065 137 4ZZ -0.00025 0.00083 -0.00154 0.00068 -0.00043 138 4XY -0.00016 0.00058 -0.00049 -0.00054 -0.00010 139 4XZ 0.00029 -0.00107 0.00077 -0.00031 -0.00039 140 4YZ 0.00020 -0.00044 0.00007 0.00016 0.00036 141 13 C 1S -0.00053 0.00136 -0.00215 0.00305 0.00004 142 2S 0.00060 -0.00237 0.00362 -0.00441 -0.00049 143 2PX 0.00137 -0.00445 0.00610 -0.01111 0.00196 144 2PY 0.00131 -0.00187 0.00299 -0.00258 0.00150 145 2PZ 0.00032 -0.00037 0.00085 0.00011 -0.00367 146 3S 0.00438 -0.01077 0.02262 -0.01963 -0.00484 147 3PX 0.00213 -0.00412 0.00682 -0.01093 -0.00119 148 3PY 0.00155 -0.00423 0.00838 -0.00206 0.00029 149 3PZ -0.00047 0.00138 0.00184 0.00010 -0.00544 150 4XX -0.00016 0.00048 -0.00086 0.00070 -0.00077 151 4YY -0.00005 -0.00015 0.00029 0.00038 -0.00014 152 4ZZ -0.00012 0.00026 0.00007 0.00011 0.00026 153 4XY -0.00003 0.00002 0.00003 -0.00059 0.00005 154 4XZ 0.00012 -0.00019 0.00043 -0.00074 0.00041 155 4YZ 0.00006 -0.00025 0.00024 0.00000 0.00002 156 14 C 1S -0.00053 0.00136 -0.00215 -0.00305 0.00004 157 2S 0.00060 -0.00237 0.00362 0.00441 -0.00049 158 2PX 0.00137 -0.00445 0.00609 0.01111 0.00196 159 2PY -0.00131 0.00187 -0.00299 -0.00258 -0.00150 160 2PZ 0.00032 -0.00037 0.00085 -0.00011 -0.00367 161 3S 0.00438 -0.01077 0.02261 0.01963 -0.00484 162 3PX 0.00213 -0.00412 0.00682 0.01092 -0.00119 163 3PY -0.00155 0.00423 -0.00838 -0.00206 -0.00029 164 3PZ -0.00047 0.00138 0.00184 -0.00010 -0.00544 165 4XX -0.00016 0.00048 -0.00086 -0.00070 -0.00077 166 4YY -0.00005 -0.00015 0.00029 -0.00038 -0.00014 167 4ZZ -0.00012 0.00026 0.00007 -0.00011 0.00026 168 4XY 0.00003 -0.00002 -0.00003 -0.00059 -0.00005 169 4XZ 0.00012 -0.00019 0.00043 0.00074 0.00041 170 4YZ -0.00006 0.00025 -0.00024 0.00000 -0.00002 171 15 C 1S 0.00089 -0.00190 0.00254 0.00099 0.00197 172 2S -0.00192 0.00623 -0.00769 -0.00390 -0.00541 173 2PX -0.00404 0.01145 -0.01072 -0.01148 -0.01078 174 2PY -0.00057 0.00285 -0.00203 0.00481 -0.00265 175 2PZ 0.00265 -0.00672 0.00828 0.00140 0.00412 176 3S -0.00396 0.00443 -0.01472 0.00766 0.00637 177 3PX -0.00068 0.00147 0.00116 0.00264 -0.00754 178 3PY 0.00046 -0.00441 0.00330 0.01504 0.01402 179 3PZ 0.00194 -0.00813 0.01928 0.00319 0.00388 180 4XX 0.00009 -0.00012 0.00120 0.00119 -0.00004 181 4YY 0.00026 -0.00071 0.00000 -0.00061 0.00065 182 4ZZ -0.00025 0.00083 -0.00153 -0.00068 -0.00043 183 4XY 0.00016 -0.00058 0.00049 -0.00054 0.00010 184 4XZ 0.00029 -0.00107 0.00077 0.00031 -0.00039 185 4YZ -0.00020 0.00044 -0.00007 0.00016 -0.00036 186 16 H 1S 0.00069 -0.00269 -0.00015 0.00503 0.00267 187 2S 0.00365 -0.01159 0.00882 -0.00262 0.01306 188 3PX -0.00008 0.00031 -0.00036 -0.00003 -0.00010 189 3PY 0.00002 0.00002 0.00000 0.00000 -0.00009 190 3PZ 0.00010 -0.00012 -0.00004 0.00013 0.00003 191 17 H 1S 0.00030 -0.00073 0.00113 -0.00139 -0.00355 192 2S -0.00073 0.00158 -0.00146 0.00071 -0.00022 193 3PX 0.00012 -0.00042 0.00025 -0.00001 -0.00043 194 3PY -0.00006 0.00007 -0.00004 0.00006 0.00005 195 3PZ 0.00002 0.00005 -0.00009 0.00003 0.00009 196 18 H 1S 0.00030 -0.00073 0.00113 0.00139 -0.00355 197 2S -0.00073 0.00157 -0.00146 -0.00071 -0.00022 198 3PX 0.00012 -0.00042 0.00025 0.00001 -0.00043 199 3PY 0.00006 -0.00007 0.00004 0.00006 -0.00005 200 3PZ 0.00002 0.00005 -0.00009 -0.00003 0.00009 201 19 H 1S 0.00069 -0.00269 -0.00015 -0.00503 0.00267 202 2S 0.00365 -0.01159 0.00882 0.00262 0.01306 203 3PX -0.00008 0.00031 -0.00036 0.00003 -0.00010 204 3PY -0.00002 -0.00002 0.00001 0.00000 0.00009 205 3PZ 0.00010 -0.00012 -0.00004 -0.00013 0.00003 206 20 H 1S -0.00014 0.00117 -0.00226 -0.00511 -0.00281 207 2S -0.00045 0.00262 -0.00809 -0.00728 -0.00031 208 3PX 0.00006 -0.00012 0.00017 0.00017 0.00010 209 3PY -0.00004 0.00008 -0.00012 -0.00001 -0.00005 210 3PZ -0.00004 0.00001 0.00008 0.00002 0.00001 211 21 H 1S 0.00013 -0.00038 0.00179 0.00233 0.00253 212 2S -0.00115 0.00341 -0.00198 -0.00112 -0.00005 213 3PX -0.00004 0.00000 0.00000 -0.00002 -0.00017 214 3PY -0.00001 -0.00004 0.00007 0.00005 0.00004 215 3PZ 0.00004 -0.00008 0.00010 0.00019 0.00004 216 22 H 1S -0.00014 0.00117 -0.00226 0.00511 -0.00281 217 2S -0.00045 0.00262 -0.00809 0.00728 -0.00031 218 3PX 0.00006 -0.00012 0.00017 -0.00017 0.00010 219 3PY 0.00004 -0.00008 0.00012 -0.00001 0.00005 220 3PZ -0.00004 0.00001 0.00008 -0.00002 0.00001 221 23 H 1S 0.00013 -0.00038 0.00179 -0.00233 0.00253 222 2S -0.00115 0.00341 -0.00198 0.00112 -0.00005 223 3PX -0.00004 0.00000 0.00000 0.00002 -0.00017 224 3PY 0.00001 0.00004 -0.00007 0.00005 -0.00004 225 3PZ 0.00004 -0.00008 0.00010 -0.00019 0.00004 36 37 38 39 40 36 3S 0.20685 37 3PX 0.01298 0.05403 38 3PY 0.00000 0.00000 0.02739 39 3PZ 0.02379 -0.00103 0.00000 0.05226 40 4XX -0.00358 0.00415 0.00000 -0.00100 0.00288 41 4YY -0.01223 -0.00560 0.00000 -0.00335 -0.00087 42 4ZZ -0.00147 -0.00072 0.00000 0.00177 -0.00114 43 4XY 0.00000 0.00000 -0.00389 0.00000 0.00000 44 4XZ -0.00148 -0.00404 0.00000 -0.00278 -0.00041 45 4YZ 0.00000 0.00000 -0.00130 0.00000 0.00000 46 4 C 1S 0.01031 -0.01164 0.00129 -0.00551 -0.00206 47 2S -0.01058 0.01980 -0.00353 0.01076 0.00458 48 2PX -0.03287 0.01235 -0.03605 0.01633 0.01082 49 2PY 0.05295 -0.01755 0.00092 -0.01617 0.00014 50 2PZ -0.01517 0.01609 -0.02725 0.00133 0.00577 51 3S 0.00020 0.02386 0.00445 0.01748 0.00421 52 3PX -0.00531 0.00653 -0.01598 0.00021 0.00175 53 3PY 0.02821 -0.00460 0.00126 -0.00530 -0.00029 54 3PZ -0.00042 0.00443 -0.00667 0.00147 0.00403 55 4XX -0.00188 -0.00006 -0.00436 -0.00182 -0.00016 56 4YY -0.00266 0.00192 0.00081 0.00145 -0.00007 57 4ZZ 0.00309 -0.00281 0.00309 0.00009 0.00002 58 4XY -0.00419 0.00237 -0.00278 0.00179 0.00001 59 4XZ -0.00205 -0.00125 -0.00055 0.00211 0.00090 60 4YZ -0.00179 0.00098 -0.00169 0.00088 0.00015 61 5 H 1S 0.11447 -0.00716 0.00000 0.07654 -0.01269 62 2S 0.04471 -0.01057 0.00000 0.04757 -0.01510 63 3PX 0.00210 0.00234 0.00000 0.00052 0.00013 64 3PY 0.00000 0.00000 0.00114 0.00000 0.00000 65 3PZ -0.00783 0.00004 0.00000 -0.00300 0.00048 66 6 H 1S 0.09620 0.08735 0.00000 -0.01034 0.01409 67 2S 0.03037 0.06756 0.00000 -0.00949 0.01731 68 3PX -0.00698 -0.00286 0.00000 0.00039 -0.00015 69 3PY 0.00000 0.00000 0.00061 0.00000 0.00000 70 3PZ 0.00321 0.00110 0.00000 0.00196 -0.00006 71 7 O 1S 0.02942 -0.00369 -0.00251 -0.00158 0.00303 72 2S -0.07464 0.00841 0.00167 0.00378 -0.00619 73 2PX 0.02991 -0.00914 0.04623 -0.04278 -0.02173 74 2PY -0.09309 0.04992 -0.00532 0.04331 -0.00096 75 2PZ 0.02217 -0.03999 0.07179 0.03981 0.00825 76 3S -0.13257 0.01535 -0.00543 0.01230 -0.00918 77 3PX 0.00665 -0.00312 0.01843 -0.02372 -0.01353 78 3PY -0.05731 0.02836 0.00182 0.02523 -0.00135 79 3PZ 0.00212 -0.02193 0.04365 0.02600 0.00769 80 4XX -0.00017 0.00349 -0.00085 0.00069 0.00101 81 4YY 0.00916 -0.00352 0.00009 -0.00334 -0.00009 82 4ZZ 0.00185 -0.00088 0.00112 0.00150 -0.00041 83 4XY -0.00417 -0.00153 -0.00179 0.00196 0.00085 84 4XZ 0.00090 0.00153 -0.00025 0.00048 -0.00025 85 4YZ -0.00469 0.00260 -0.00269 -0.00309 0.00004 86 8 H 1S 0.02213 -0.01212 0.02348 -0.00089 -0.00067 87 2S 0.02031 -0.01967 0.02580 -0.00288 0.00083 88 3PX -0.00042 0.00032 -0.00050 0.00031 0.00010 89 3PY 0.00068 -0.00013 -0.00018 -0.00044 0.00000 90 3PZ 0.00066 0.00007 0.00041 -0.00004 0.00001 91 9 H 1S 0.02213 -0.01212 -0.02348 -0.00090 -0.00067 92 2S 0.02031 -0.01967 -0.02579 -0.00289 0.00083 93 3PX -0.00042 0.00032 0.00050 0.00031 0.00010 94 3PY -0.00068 0.00013 -0.00018 0.00044 0.00000 95 3PZ 0.00066 0.00007 -0.00041 -0.00004 0.00001 96 10 C 1S 0.00172 -0.00211 0.00084 0.00039 -0.00050 97 2S -0.00076 0.00048 -0.00127 -0.00272 0.00014 98 2PX -0.02842 -0.02466 -0.00071 -0.03089 0.00213 99 2PY -0.00087 -0.00116 0.00136 0.00267 0.00052 100 2PZ -0.00460 0.00182 0.00235 -0.00129 0.00022 101 3S 0.00419 -0.00624 -0.00851 0.00157 0.00154 102 3PX -0.02225 -0.01775 -0.00201 -0.01899 0.00186 103 3PY -0.00040 0.00003 0.00162 0.00151 0.00042 104 3PZ -0.00324 0.00449 0.00476 -0.00148 -0.00101 105 4XX 0.00020 -0.00008 0.00008 0.00050 0.00000 106 4YY -0.00017 0.00010 0.00013 -0.00011 -0.00001 107 4ZZ 0.00044 0.00012 0.00010 -0.00071 -0.00008 108 4XY -0.00149 -0.00105 0.00006 -0.00120 0.00010 109 4XZ -0.00041 0.00002 0.00013 0.00035 0.00002 110 4YZ -0.00002 0.00008 -0.00019 0.00021 0.00002 111 11 C 1S 0.00172 -0.00211 -0.00084 0.00039 -0.00050 112 2S -0.00076 0.00048 0.00127 -0.00272 0.00014 113 2PX -0.02843 -0.02466 0.00071 -0.03089 0.00213 114 2PY 0.00087 0.00116 0.00136 -0.00267 -0.00052 115 2PZ -0.00460 0.00182 -0.00235 -0.00129 0.00022 116 3S 0.00420 -0.00624 0.00851 0.00157 0.00154 117 3PX -0.02225 -0.01775 0.00202 -0.01899 0.00186 118 3PY 0.00040 -0.00003 0.00162 -0.00151 -0.00042 119 3PZ -0.00325 0.00449 -0.00476 -0.00148 -0.00101 120 4XX 0.00020 -0.00008 -0.00008 0.00050 0.00000 121 4YY -0.00017 0.00010 -0.00013 -0.00011 -0.00001 122 4ZZ 0.00044 0.00012 -0.00010 -0.00071 -0.00008 123 4XY 0.00149 0.00105 0.00006 0.00120 -0.00010 124 4XZ -0.00041 0.00002 -0.00013 0.00035 0.00002 125 4YZ 0.00002 -0.00008 -0.00019 -0.00021 -0.00002 126 12 C 1S -0.00438 0.00093 0.00031 0.00329 0.00085 127 2S 0.00722 -0.00062 -0.00094 -0.00663 -0.00123 128 2PX 0.02331 0.00108 0.00727 -0.01639 -0.00294 129 2PY -0.00641 -0.00015 0.00061 0.00439 0.00056 130 2PZ -0.00790 0.00353 0.00203 0.00851 0.00157 131 3S 0.01022 0.00341 -0.01473 -0.02251 -0.00702 132 3PX 0.00678 0.00147 0.00250 -0.00768 -0.00162 133 3PY 0.00118 -0.00528 0.00494 0.00612 0.00330 134 3PZ -0.01040 0.00545 0.00190 0.00940 0.00189 135 4XX -0.00049 0.00011 -0.00069 0.00040 0.00045 136 4YY -0.00101 0.00012 -0.00018 0.00049 -0.00005 137 4ZZ 0.00106 -0.00049 0.00076 0.00003 -0.00012 138 4XY 0.00068 -0.00044 -0.00004 0.00048 0.00008 139 4XZ -0.00212 -0.00092 -0.00052 -0.00044 0.00022 140 4YZ -0.00065 0.00017 -0.00008 -0.00013 -0.00010 141 13 C 1S 0.00273 0.00129 0.00163 -0.00028 -0.00057 142 2S -0.00505 -0.00284 -0.00344 -0.00060 0.00122 143 2PX -0.01043 -0.00344 -0.00836 0.00426 0.00213 144 2PY -0.00903 0.00323 -0.00168 0.00175 0.00071 145 2PZ -0.00467 -0.00509 -0.00070 -0.00226 0.00074 146 3S -0.01693 -0.00353 -0.00138 0.00333 0.00419 147 3PX -0.00736 -0.00228 -0.00166 0.00434 0.00189 148 3PY -0.00899 0.00178 -0.00249 0.00052 0.00103 149 3PZ -0.00058 -0.00277 0.00163 0.00145 0.00143 150 4XX 0.00040 -0.00034 0.00016 -0.00076 -0.00014 151 4YY -0.00019 -0.00020 0.00006 -0.00013 0.00008 152 4ZZ 0.00033 0.00058 0.00001 0.00068 0.00007 153 4XY 0.00001 0.00003 -0.00048 0.00005 -0.00001 154 4XZ -0.00029 0.00017 -0.00040 0.00055 0.00012 155 4YZ -0.00037 0.00002 -0.00005 0.00009 0.00002 156 14 C 1S 0.00273 0.00129 -0.00163 -0.00028 -0.00057 157 2S -0.00505 -0.00284 0.00344 -0.00060 0.00122 158 2PX -0.01043 -0.00344 0.00836 0.00426 0.00213 159 2PY 0.00903 -0.00323 -0.00168 -0.00175 -0.00071 160 2PZ -0.00467 -0.00509 0.00070 -0.00226 0.00074 161 3S -0.01692 -0.00354 0.00138 0.00333 0.00419 162 3PX -0.00736 -0.00228 0.00166 0.00434 0.00189 163 3PY 0.00899 -0.00178 -0.00249 -0.00053 -0.00103 164 3PZ -0.00058 -0.00277 -0.00163 0.00145 0.00143 165 4XX 0.00040 -0.00034 -0.00016 -0.00076 -0.00014 166 4YY -0.00020 -0.00020 -0.00006 -0.00013 0.00008 167 4ZZ 0.00033 0.00058 -0.00001 0.00068 0.00007 168 4XY -0.00001 -0.00003 -0.00048 -0.00005 0.00001 169 4XZ -0.00029 0.00017 0.00040 0.00055 0.00012 170 4YZ 0.00037 -0.00002 -0.00005 -0.00009 -0.00002 171 15 C 1S -0.00438 0.00093 -0.00031 0.00329 0.00085 172 2S 0.00722 -0.00062 0.00094 -0.00663 -0.00123 173 2PX 0.02331 0.00108 -0.00727 -0.01639 -0.00294 174 2PY 0.00641 0.00015 0.00061 -0.00439 -0.00056 175 2PZ -0.00791 0.00353 -0.00203 0.00851 0.00157 176 3S 0.01022 0.00341 0.01473 -0.02250 -0.00702 177 3PX 0.00678 0.00147 -0.00250 -0.00768 -0.00162 178 3PY -0.00117 0.00528 0.00494 -0.00612 -0.00330 179 3PZ -0.01040 0.00545 -0.00190 0.00940 0.00189 180 4XX -0.00049 0.00011 0.00069 0.00040 0.00045 181 4YY -0.00101 0.00012 0.00018 0.00049 -0.00005 182 4ZZ 0.00106 -0.00049 -0.00076 0.00003 -0.00012 183 4XY -0.00068 0.00044 -0.00004 -0.00048 -0.00008 184 4XZ -0.00212 -0.00092 0.00052 -0.00044 0.00022 185 4YZ 0.00065 -0.00017 -0.00008 0.00013 0.00010 186 16 H 1S -0.00462 0.00096 -0.00053 0.00094 -0.00056 187 2S -0.01423 0.00517 -0.00015 0.00452 -0.00116 188 3PX 0.00058 -0.00005 0.00016 -0.00025 -0.00004 189 3PY 0.00006 -0.00008 -0.00001 0.00009 0.00005 190 3PZ -0.00016 0.00004 0.00006 0.00009 0.00001 191 17 H 1S -0.00259 0.00050 -0.00085 -0.00435 0.00001 192 2S -0.00029 -0.00023 -0.00148 -0.00300 -0.00008 193 3PX -0.00069 -0.00061 -0.00003 -0.00075 0.00004 194 3PY 0.00014 0.00005 0.00000 0.00005 -0.00002 195 3PZ 0.00016 0.00001 -0.00003 0.00012 -0.00001 196 18 H 1S -0.00259 0.00049 0.00085 -0.00435 0.00001 197 2S -0.00029 -0.00023 0.00148 -0.00300 -0.00008 198 3PX -0.00069 -0.00061 0.00003 -0.00075 0.00004 199 3PY -0.00014 -0.00005 0.00000 -0.00005 0.00002 200 3PZ 0.00016 0.00001 0.00003 0.00012 -0.00001 201 19 H 1S -0.00462 0.00096 0.00053 0.00094 -0.00056 202 2S -0.01423 0.00517 0.00015 0.00452 -0.00116 203 3PX 0.00058 -0.00005 -0.00016 -0.00025 -0.00004 204 3PY -0.00006 0.00008 -0.00001 -0.00009 -0.00005 205 3PZ -0.00016 0.00004 -0.00006 0.00009 0.00001 206 20 H 1S 0.00049 -0.00072 -0.00352 -0.00378 -0.00056 207 2S 0.00400 0.00013 -0.00523 -0.00400 -0.00198 208 3PX -0.00027 0.00000 0.00009 0.00006 0.00003 209 3PY 0.00024 -0.00005 -0.00002 -0.00012 -0.00004 210 3PZ -0.00005 -0.00001 0.00013 0.00010 0.00003 211 21 H 1S -0.00001 0.00340 0.00045 0.00293 0.00032 212 2S 0.00549 0.00366 -0.00247 0.00546 0.00041 213 3PX -0.00013 -0.00017 0.00010 0.00004 0.00005 214 3PY 0.00010 0.00005 0.00003 0.00009 0.00000 215 3PZ -0.00015 0.00001 0.00006 0.00001 0.00002 216 22 H 1S 0.00049 -0.00072 0.00352 -0.00378 -0.00056 217 2S 0.00400 0.00013 0.00523 -0.00400 -0.00198 218 3PX -0.00027 0.00000 -0.00009 0.00006 0.00003 219 3PY -0.00024 0.00005 -0.00002 0.00012 0.00004 220 3PZ -0.00005 -0.00001 -0.00013 0.00010 0.00003 221 23 H 1S -0.00001 0.00340 -0.00045 0.00293 0.00032 222 2S 0.00549 0.00366 0.00247 0.00546 0.00041 223 3PX -0.00013 -0.00017 -0.00010 0.00004 0.00005 224 3PY -0.00010 -0.00005 0.00003 -0.00009 0.00000 225 3PZ -0.00015 0.00001 -0.00006 0.00001 0.00002 41 42 43 44 45 41 4YY 0.00359 42 4ZZ -0.00138 0.00335 43 4XY 0.00000 0.00000 0.00264 44 4XZ 0.00041 0.00025 0.00000 0.00107 45 4YZ 0.00000 0.00000 0.00103 0.00000 0.00282 46 4 C 1S 0.00179 -0.00060 0.00084 0.00016 -0.00003 47 2S -0.00417 0.00118 -0.00158 -0.00012 -0.00004 48 2PX -0.01054 0.00276 -0.00431 0.00268 0.00072 49 2PY -0.00469 0.00149 0.00173 -0.00010 0.00277 50 2PZ -0.00445 0.00111 -0.00170 0.00112 -0.00032 51 3S -0.00355 -0.00039 -0.00192 -0.00227 0.00002 52 3PX -0.00605 0.00508 0.00324 0.00093 0.00032 53 3PY -0.00239 0.00093 0.00337 -0.00010 0.00286 54 3PZ -0.00203 -0.00138 0.00000 0.00005 0.00131 55 4XX -0.00054 0.00091 -0.00019 0.00067 -0.00089 56 4YY 0.00026 -0.00007 0.00044 -0.00025 0.00033 57 4ZZ 0.00059 -0.00088 -0.00031 -0.00027 0.00034 58 4XY 0.00006 0.00020 0.00022 -0.00038 0.00050 59 4XZ 0.00012 -0.00089 -0.00085 0.00014 0.00041 60 4YZ 0.00008 -0.00014 0.00002 -0.00018 0.00023 61 5 H 1S -0.01345 0.01613 0.00000 -0.00144 0.00000 62 2S -0.01084 0.02224 0.00000 0.00027 0.00000 63 3PX -0.00040 0.00006 0.00000 -0.00020 0.00000 64 3PY 0.00000 0.00000 -0.00039 0.00000 -0.00007 65 3PZ 0.00040 -0.00014 0.00000 0.00002 0.00000 66 6 H 1S -0.01165 -0.01249 0.00000 -0.00751 0.00000 67 2S -0.00668 -0.01485 0.00000 -0.00729 0.00000 68 3PX 0.00032 0.00053 0.00000 0.00013 0.00000 69 3PY 0.00000 0.00000 -0.00016 0.00000 -0.00038 70 3PZ -0.00043 0.00018 0.00000 -0.00021 0.00000 71 7 O 1S -0.00623 0.00256 0.00424 -0.00190 0.00480 72 2S 0.01477 -0.00481 -0.00988 0.00444 -0.01138 73 2PX 0.01452 0.00312 0.00485 0.00172 -0.01678 74 2PY 0.00460 0.00171 0.02079 -0.01302 0.02116 75 2PZ 0.01715 -0.02899 -0.01785 -0.00495 0.01332 76 3S 0.02365 -0.00745 -0.00799 0.00225 -0.01068 77 3PX 0.00782 0.00436 0.00599 0.00107 -0.01051 78 3PY 0.00386 0.00071 0.01302 -0.00797 0.01379 79 3PZ 0.01153 -0.02066 -0.01135 -0.00398 0.01107 80 4XX -0.00066 -0.00031 -0.00004 -0.00044 0.00035 81 4YY -0.00039 -0.00009 -0.00070 0.00099 -0.00095 82 4ZZ -0.00028 0.00055 0.00022 -0.00027 0.00033 83 4XY -0.00052 0.00016 -0.00052 0.00023 0.00033 84 4XZ -0.00029 0.00043 -0.00001 0.00005 -0.00045 85 4YZ -0.00058 0.00100 0.00078 0.00012 -0.00032 86 8 H 1S 0.00132 -0.00250 -0.00067 -0.00083 0.00165 87 2S 0.00266 -0.00516 -0.00149 -0.00068 0.00261 88 3PX -0.00016 0.00009 -0.00008 0.00002 -0.00004 89 3PY -0.00014 0.00012 0.00003 0.00004 0.00001 90 3PZ -0.00010 0.00006 0.00000 0.00000 0.00002 91 9 H 1S 0.00132 -0.00250 0.00067 -0.00083 -0.00165 92 2S 0.00266 -0.00516 0.00149 -0.00068 -0.00261 93 3PX -0.00016 0.00009 0.00008 0.00002 0.00004 94 3PY 0.00014 -0.00012 0.00003 -0.00004 0.00001 95 3PZ -0.00010 0.00006 0.00000 0.00000 -0.00002 96 10 C 1S -0.00012 0.00008 0.00003 0.00031 0.00006 97 2S 0.00011 0.00024 -0.00049 -0.00026 0.00032 98 2PX 0.00057 -0.00030 -0.00046 -0.00152 0.00076 99 2PY -0.00002 -0.00012 0.00007 -0.00006 -0.00002 100 2PZ -0.00042 -0.00034 0.00029 0.00031 0.00010 101 3S 0.00076 -0.00228 0.00270 -0.00003 -0.00186 102 3PX 0.00072 -0.00088 0.00023 -0.00117 -0.00025 103 3PY -0.00012 -0.00027 0.00095 -0.00004 0.00003 104 3PZ -0.00045 0.00141 -0.00118 0.00011 0.00092 105 4XX -0.00007 0.00003 0.00004 0.00001 -0.00003 106 4YY 0.00000 0.00003 -0.00001 0.00001 0.00006 107 4ZZ -0.00006 0.00012 -0.00006 0.00003 0.00010 108 4XY 0.00001 0.00000 0.00004 -0.00006 -0.00006 109 4XZ -0.00001 -0.00002 0.00001 0.00000 -0.00006 110 4YZ 0.00000 -0.00003 -0.00002 0.00001 -0.00001 111 11 C 1S -0.00012 0.00008 -0.00003 0.00031 -0.00006 112 2S 0.00011 0.00024 0.00049 -0.00026 -0.00032 113 2PX 0.00057 -0.00030 0.00046 -0.00152 -0.00076 114 2PY 0.00002 0.00012 0.00007 0.00006 -0.00002 115 2PZ -0.00042 -0.00034 -0.00029 0.00031 -0.00010 116 3S 0.00076 -0.00228 -0.00270 -0.00003 0.00186 117 3PX 0.00072 -0.00088 -0.00023 -0.00117 0.00025 118 3PY 0.00012 0.00027 0.00095 0.00004 0.00003 119 3PZ -0.00045 0.00141 0.00118 0.00011 -0.00092 120 4XX -0.00007 0.00003 -0.00004 0.00001 0.00003 121 4YY 0.00000 0.00003 0.00001 0.00001 -0.00006 122 4ZZ -0.00006 0.00012 0.00006 0.00003 -0.00010 123 4XY -0.00001 0.00000 0.00004 0.00006 -0.00006 124 4XZ -0.00001 -0.00002 -0.00001 0.00000 0.00006 125 4YZ 0.00000 0.00003 -0.00002 -0.00001 -0.00001 126 12 C 1S 0.00030 -0.00081 -0.00055 -0.00013 0.00075 127 2S -0.00032 0.00116 0.00091 0.00022 -0.00135 128 2PX 0.00010 0.00259 0.00263 -0.00003 -0.00274 129 2PY 0.00023 -0.00095 -0.00085 0.00031 0.00038 130 2PZ 0.00051 -0.00115 -0.00085 -0.00043 0.00141 131 3S -0.00304 0.00992 0.00396 0.00222 -0.00676 132 3PX 0.00083 0.00068 0.00180 -0.00039 -0.00072 133 3PY 0.00089 -0.00463 -0.00231 -0.00016 0.00129 134 3PZ 0.00161 -0.00301 -0.00082 -0.00150 0.00183 135 4XX -0.00025 -0.00015 -0.00017 -0.00001 0.00015 136 4YY 0.00012 -0.00002 -0.00005 0.00004 -0.00010 137 4ZZ 0.00010 -0.00005 0.00006 0.00002 -0.00002 138 4XY -0.00008 -0.00010 -0.00002 0.00004 0.00013 139 4XZ 0.00002 -0.00012 -0.00010 -0.00004 0.00002 140 4YZ 0.00008 0.00002 0.00001 0.00000 -0.00005 141 13 C 1S 0.00036 0.00014 0.00004 0.00001 -0.00026 142 2S -0.00091 -0.00016 -0.00043 0.00014 0.00010 143 2PX -0.00130 -0.00102 -0.00110 0.00018 0.00088 144 2PY -0.00025 -0.00006 -0.00033 -0.00026 0.00031 145 2PZ 0.00010 -0.00078 -0.00019 -0.00024 0.00055 146 3S 0.00009 -0.00373 0.00020 -0.00136 0.00332 147 3PX 0.00009 -0.00208 -0.00021 -0.00046 0.00207 148 3PY -0.00010 -0.00048 -0.00063 -0.00050 0.00015 149 3PZ 0.00016 -0.00174 -0.00100 -0.00031 0.00161 150 4XX 0.00011 0.00001 0.00004 -0.00002 -0.00010 151 4YY -0.00005 -0.00001 -0.00004 0.00002 0.00000 152 4ZZ -0.00004 -0.00003 -0.00007 0.00002 0.00002 153 4XY 0.00000 -0.00001 -0.00007 0.00000 0.00006 154 4XZ -0.00010 -0.00003 -0.00005 0.00001 0.00008 155 4YZ 0.00004 -0.00004 -0.00002 -0.00002 0.00004 156 14 C 1S 0.00036 0.00014 -0.00004 0.00001 0.00026 157 2S -0.00091 -0.00016 0.00043 0.00014 -0.00010 158 2PX -0.00130 -0.00102 0.00110 0.00018 -0.00088 159 2PY 0.00025 0.00006 -0.00033 0.00026 0.00031 160 2PZ 0.00010 -0.00078 0.00019 -0.00024 -0.00055 161 3S 0.00009 -0.00374 -0.00019 -0.00136 -0.00332 162 3PX 0.00009 -0.00208 0.00021 -0.00046 -0.00207 163 3PY 0.00010 0.00048 -0.00063 0.00050 0.00015 164 3PZ 0.00016 -0.00174 0.00100 -0.00031 -0.00161 165 4XX 0.00011 0.00002 -0.00004 -0.00002 0.00010 166 4YY -0.00005 -0.00001 0.00004 0.00002 0.00000 167 4ZZ -0.00004 -0.00003 0.00007 0.00002 -0.00002 168 4XY 0.00000 0.00001 -0.00007 0.00000 0.00006 169 4XZ -0.00010 -0.00003 0.00005 0.00001 -0.00008 170 4YZ -0.00004 0.00004 -0.00002 0.00002 0.00004 171 15 C 1S 0.00030 -0.00081 0.00055 -0.00013 -0.00075 172 2S -0.00032 0.00116 -0.00091 0.00022 0.00135 173 2PX 0.00009 0.00259 -0.00263 -0.00003 0.00274 174 2PY -0.00023 0.00095 -0.00085 -0.00031 0.00038 175 2PZ 0.00051 -0.00115 0.00085 -0.00043 -0.00141 176 3S -0.00304 0.00992 -0.00396 0.00222 0.00676 177 3PX 0.00083 0.00068 -0.00180 -0.00039 0.00072 178 3PY -0.00089 0.00463 -0.00231 0.00016 0.00129 179 3PZ 0.00161 -0.00301 0.00082 -0.00150 -0.00183 180 4XX -0.00025 -0.00015 0.00017 -0.00001 -0.00015 181 4YY 0.00012 -0.00002 0.00005 0.00004 0.00010 182 4ZZ 0.00010 -0.00005 -0.00006 0.00002 0.00002 183 4XY 0.00008 0.00010 -0.00002 -0.00004 0.00013 184 4XZ 0.00002 -0.00012 0.00010 -0.00004 -0.00002 185 4YZ -0.00008 -0.00002 0.00001 0.00000 -0.00005 186 16 H 1S 0.00036 0.00020 -0.00014 0.00029 -0.00060 187 2S 0.00117 0.00059 0.00019 -0.00021 0.00038 188 3PX -0.00002 0.00005 0.00007 0.00000 -0.00002 189 3PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 190 3PZ 0.00001 0.00000 -0.00002 0.00001 0.00001 191 17 H 1S -0.00017 0.00007 0.00006 0.00003 -0.00032 192 2S -0.00040 0.00025 -0.00035 0.00013 -0.00029 193 3PX 0.00000 0.00002 0.00003 -0.00004 -0.00004 194 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 195 3PZ -0.00001 0.00001 0.00000 0.00001 0.00001 196 18 H 1S -0.00017 0.00007 -0.00006 0.00003 0.00032 197 2S -0.00040 0.00025 0.00035 0.00013 0.00029 198 3PX 0.00000 0.00002 -0.00003 -0.00004 0.00004 199 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 200 3PZ -0.00001 0.00001 0.00000 0.00001 -0.00001 201 19 H 1S 0.00036 0.00020 0.00014 0.00029 0.00060 202 2S 0.00117 0.00059 -0.00019 -0.00021 -0.00038 203 3PX -0.00002 0.00005 -0.00007 0.00000 0.00002 204 3PY 0.00000 0.00004 -0.00002 0.00000 0.00000 205 3PZ 0.00001 0.00000 0.00002 0.00001 -0.00001 206 20 H 1S 0.00051 0.00026 -0.00058 -0.00019 0.00041 207 2S 0.00094 0.00101 -0.00122 0.00000 0.00086 208 3PX -0.00003 0.00000 0.00000 0.00000 -0.00001 209 3PY 0.00002 0.00002 -0.00002 0.00000 0.00001 210 3PZ -0.00001 -0.00003 0.00003 0.00000 0.00000 211 21 H 1S -0.00042 0.00017 0.00017 0.00009 0.00001 212 2S -0.00008 -0.00060 0.00054 0.00012 -0.00060 213 3PX -0.00001 -0.00005 0.00005 0.00000 -0.00001 214 3PY 0.00001 -0.00001 0.00001 0.00000 0.00000 215 3PZ -0.00002 0.00001 0.00000 0.00000 -0.00001 216 22 H 1S 0.00051 0.00026 0.00058 -0.00019 -0.00041 217 2S 0.00094 0.00101 0.00122 0.00000 -0.00086 218 3PX -0.00003 0.00000 0.00000 0.00000 0.00001 219 3PY -0.00002 -0.00002 -0.00002 0.00000 0.00001 220 3PZ -0.00001 -0.00003 -0.00003 0.00000 0.00000 221 23 H 1S -0.00042 0.00017 -0.00017 0.00009 -0.00001 222 2S -0.00008 -0.00060 -0.00054 0.00012 0.00060 223 3PX -0.00001 -0.00005 -0.00005 0.00000 0.00001 224 3PY -0.00001 0.00001 0.00001 0.00000 0.00000 225 3PZ -0.00002 0.00001 0.00000 0.00000 0.00001 46 47 48 49 50 46 4 C 1S 2.05280 47 2S -0.05947 0.32922 48 2PX 0.01372 -0.02630 0.33715 49 2PY 0.00384 -0.00580 -0.03189 0.40987 50 2PZ 0.00676 -0.00796 -0.03460 -0.02015 0.40779 51 3S -0.19353 0.28784 -0.06530 -0.04232 -0.00701 52 3PX 0.02083 -0.04008 0.09794 -0.01677 -0.00723 53 3PY 0.01666 -0.01904 -0.02770 0.15969 -0.00365 54 3PZ -0.00677 -0.00260 -0.01807 -0.00584 0.14544 55 4XX -0.01365 -0.00687 0.01261 0.00907 0.01666 56 4YY -0.01395 -0.00727 -0.00255 -0.01922 -0.00093 57 4ZZ -0.01305 -0.00764 -0.00405 0.01085 -0.01320 58 4XY 0.00058 -0.00094 0.00909 0.00046 0.00083 59 4XZ 0.00019 0.00007 0.01765 0.00062 -0.00284 60 4YZ 0.00040 -0.00124 0.00054 -0.00075 0.01152 61 5 H 1S -0.00122 0.00266 0.00518 0.00321 0.00103 62 2S 0.00050 -0.00199 0.00390 -0.00592 0.00274 63 3PX 0.00007 0.00047 0.00048 -0.00036 0.00078 64 3PY -0.00002 0.00000 -0.00036 -0.00020 -0.00061 65 3PZ -0.00004 0.00023 0.00033 -0.00012 0.00043 66 6 H 1S -0.00625 0.01534 0.03005 0.00559 0.01339 67 2S -0.00541 0.01406 0.04597 -0.00500 0.01157 68 3PX -0.00001 0.00008 0.00022 -0.00066 0.00017 69 3PY 0.00001 -0.00001 -0.00104 -0.00032 -0.00025 70 3PZ 0.00004 0.00017 0.00066 -0.00027 0.00001 71 7 O 1S 0.00394 -0.00638 -0.03191 -0.00580 -0.01560 72 2S -0.00707 0.00842 0.07269 0.02040 0.03652 73 2PX 0.05957 -0.12181 -0.28310 -0.09796 -0.12284 74 2PY 0.02289 -0.04319 -0.09517 -0.00873 -0.03538 75 2PZ 0.01906 -0.04383 -0.10380 -0.02684 -0.03330 76 3S 0.01805 -0.02354 0.05971 -0.02568 0.03467 77 3PX 0.02709 -0.06054 -0.16511 -0.06047 -0.05780 78 3PY 0.01729 -0.03396 -0.07342 -0.01924 -0.03096 79 3PZ 0.00802 -0.02025 -0.04393 -0.01707 -0.03313 80 4XX -0.00594 0.00958 0.00263 0.00753 0.00652 81 4YY -0.00055 -0.00042 0.00358 -0.00063 0.00161 82 4ZZ 0.00065 -0.00268 -0.00317 0.00294 -0.00791 83 4XY -0.00443 0.00837 0.01369 -0.00527 0.00638 84 4XZ -0.00320 0.00501 0.00373 0.00164 -0.00654 85 4YZ -0.00127 0.00257 0.00462 -0.00299 0.00030 86 8 H 1S -0.05941 0.11709 -0.01091 0.10818 -0.25055 87 2S -0.01661 0.03647 0.01075 0.09886 -0.22832 88 3PX -0.00035 0.00043 0.00500 -0.00069 -0.00164 89 3PY 0.00202 -0.00390 -0.00079 0.00501 0.00515 90 3PZ -0.00524 0.00950 -0.00149 0.00544 -0.00587 91 9 H 1S 0.01058 -0.02450 -0.00440 0.03195 0.01727 92 2S 0.01257 -0.02487 -0.00574 0.05761 0.03275 93 3PX 0.00005 -0.00004 0.00005 -0.00049 0.00023 94 3PY -0.00096 0.00161 -0.00012 -0.00605 -0.00132 95 3PZ 0.00017 -0.00048 -0.00023 0.00062 0.00072 96 10 C 1S -0.00179 0.00399 -0.00318 -0.00411 0.00378 97 2S 0.00400 -0.00589 0.00483 0.00748 -0.00577 98 2PX 0.01250 -0.03305 0.03929 -0.00998 -0.04495 99 2PY 0.00133 -0.00410 0.01033 -0.01030 -0.01082 100 2PZ -0.00607 0.01013 -0.00723 -0.01878 0.00966 101 3S 0.00334 -0.01484 0.02435 0.02861 -0.02568 102 3PX 0.00932 -0.02416 0.03186 -0.01105 -0.03727 103 3PY 0.00028 -0.00639 0.01374 -0.00483 -0.02122 104 3PZ -0.00362 0.00881 -0.01378 -0.01677 0.00907 105 4XX -0.00014 0.00051 -0.00026 -0.00072 0.00042 106 4YY -0.00002 0.00030 0.00003 -0.00152 -0.00036 107 4ZZ 0.00020 -0.00028 -0.00025 0.00189 0.00037 108 4XY 0.00011 -0.00046 0.00036 -0.00093 0.00000 109 4XZ 0.00013 -0.00001 0.00040 0.00020 -0.00042 110 4YZ -0.00006 0.00089 -0.00095 0.00027 0.00134 111 11 C 1S -0.00286 0.00417 -0.00718 0.00048 0.01022 112 2S 0.00397 -0.01271 0.01593 -0.00356 -0.02649 113 2PX 0.00418 -0.01313 0.00345 0.00093 0.00301 114 2PY 0.00189 -0.00460 0.00474 0.00447 -0.00998 115 2PZ -0.00788 0.02618 -0.03115 0.00066 0.03440 116 3S 0.00598 -0.00533 0.01739 0.01476 -0.03734 117 3PX 0.00666 -0.01702 0.01352 -0.00566 -0.01003 118 3PY -0.00035 -0.00781 0.01200 0.00585 -0.03064 119 3PZ -0.00610 0.01126 -0.01855 -0.01048 0.02821 120 4XX -0.00063 0.00060 0.00052 -0.00049 0.00032 121 4YY -0.00005 -0.00073 0.00173 -0.00082 -0.00203 122 4ZZ -0.00146 0.00202 -0.00483 0.00198 0.00462 123 4XY -0.00112 0.00220 -0.00322 0.00184 0.00347 124 4XZ 0.00096 -0.00260 0.00375 -0.00114 -0.00561 125 4YZ -0.00021 0.00088 -0.00196 0.00086 0.00140 126 12 C 1S 0.01033 -0.02115 0.04294 -0.02036 -0.03938 127 2S -0.02016 0.03151 -0.08518 0.04252 0.07844 128 2PX -0.05110 0.10768 -0.16282 0.09847 0.15928 129 2PY 0.02226 -0.04323 0.08574 -0.02778 -0.06379 130 2PZ 0.03383 -0.07521 0.13864 -0.06569 -0.10420 131 3S 0.00742 0.00668 -0.09209 0.04352 0.12151 132 3PX -0.00329 0.02257 -0.07119 0.04794 0.06814 133 3PY 0.00230 -0.01072 0.04288 -0.00592 -0.04307 134 3PZ 0.00961 -0.02329 0.05919 -0.05117 -0.04944 135 4XX -0.00271 0.00482 0.00165 0.00395 0.00605 136 4YY 0.00124 -0.00341 0.00499 -0.00872 -0.00216 137 4ZZ -0.00107 0.00076 0.00019 0.00280 -0.00868 138 4XY 0.00259 -0.00552 0.00503 0.00358 -0.00657 139 4XZ 0.00473 -0.00960 0.00795 -0.00616 -0.00237 140 4YZ -0.00203 0.00424 -0.00516 -0.00273 0.00385 141 13 C 1S -0.00411 0.00764 -0.00761 0.00357 0.00129 142 2S 0.00654 -0.01499 0.02142 -0.00671 -0.00080 143 2PX 0.01489 -0.03510 0.02808 -0.01684 -0.01973 144 2PY 0.00211 -0.00562 0.00184 -0.00369 0.00361 145 2PZ -0.00320 0.00591 -0.00419 0.00762 -0.01277 146 3S 0.01980 -0.03684 0.03230 -0.02326 -0.01263 147 3PX 0.01540 -0.02790 0.01675 -0.01174 -0.02388 148 3PY 0.00454 -0.00841 0.01666 -0.00615 0.00252 149 3PZ -0.00299 0.00157 0.01104 0.01213 -0.02004 150 4XX -0.00201 0.00395 -0.00833 0.00293 0.00477 151 4YY 0.00015 -0.00069 0.00296 -0.00076 -0.00114 152 4ZZ 0.00012 -0.00083 0.00366 -0.00066 -0.00203 153 4XY 0.00057 -0.00127 0.00101 -0.00064 -0.00083 154 4XZ 0.00114 -0.00281 0.00328 -0.00129 -0.00117 155 4YZ -0.00005 0.00012 0.00056 -0.00104 -0.00103 156 14 C 1S -0.00196 0.00401 -0.00729 -0.00191 0.00421 157 2S 0.00406 -0.00766 0.01317 0.00533 -0.00731 158 2PX 0.00511 -0.00917 0.01762 0.01251 -0.00817 159 2PY 0.00313 -0.00552 0.01225 -0.00173 -0.00753 160 2PZ 0.00351 -0.00477 0.00924 0.00300 -0.00753 161 3S 0.00558 -0.01182 0.04850 -0.00309 -0.03284 162 3PX 0.00042 -0.00219 0.01622 0.00338 -0.00822 163 3PY 0.00181 -0.00202 0.01082 0.00470 -0.00080 164 3PZ 0.00156 -0.00046 0.00238 0.00958 -0.00340 165 4XX 0.00007 -0.00024 -0.00055 0.00137 -0.00083 166 4YY -0.00001 0.00008 0.00075 -0.00138 0.00015 167 4ZZ -0.00037 0.00095 -0.00091 0.00051 0.00102 168 4XY 0.00018 -0.00067 0.00047 -0.00067 -0.00044 169 4XZ 0.00019 -0.00015 0.00078 0.00078 0.00022 170 4YZ 0.00000 0.00001 -0.00051 0.00141 0.00023 171 15 C 1S -0.00254 0.00634 -0.00181 -0.01028 0.00353 172 2S 0.00603 -0.01106 0.00939 0.02733 -0.01029 173 2PX 0.00615 -0.01897 0.00140 0.03223 -0.01443 174 2PY 0.01005 -0.02011 0.00689 0.03855 -0.00671 175 2PZ -0.00477 0.01549 -0.00893 -0.02193 0.01102 176 3S 0.00508 -0.01637 -0.00510 0.04436 -0.02197 177 3PX 0.00329 -0.01155 0.00805 0.02501 -0.02947 178 3PY 0.00329 -0.00970 -0.01262 0.00577 0.01062 179 3PZ -0.00457 0.01039 -0.00894 -0.03679 0.00262 180 4XX 0.00030 -0.00101 0.00180 0.00233 -0.00142 181 4YY -0.00135 0.00294 -0.00112 -0.00722 0.00061 182 4ZZ 0.00035 -0.00064 0.00018 0.00299 -0.00014 183 4XY -0.00076 0.00113 -0.00100 -0.00544 0.00035 184 4XZ 0.00028 -0.00057 0.00173 -0.00133 -0.00168 185 4YZ 0.00065 -0.00114 0.00064 0.00428 -0.00019 186 16 H 1S 0.00749 -0.01748 0.02585 -0.02478 -0.01009 187 2S 0.01075 -0.02148 0.03743 -0.05937 -0.02198 188 3PX -0.00106 0.00194 -0.00298 0.00290 0.00288 189 3PY 0.00014 -0.00027 0.00101 -0.00084 -0.00119 190 3PZ 0.00031 -0.00095 0.00233 -0.00157 -0.00191 191 17 H 1S -0.00244 0.00945 -0.01661 0.00623 0.01349 192 2S -0.00317 0.01338 -0.02637 0.01218 0.03059 193 3PX 0.00015 -0.00051 0.00030 -0.00002 -0.00027 194 3PY 0.00008 -0.00030 0.00035 -0.00014 -0.00036 195 3PZ -0.00030 0.00028 -0.00052 0.00022 0.00052 196 18 H 1S -0.00031 -0.00059 -0.00045 -0.00026 0.00018 197 2S 0.00056 -0.00421 0.00608 0.00224 -0.00735 198 3PX 0.00038 -0.00089 0.00116 -0.00020 -0.00134 199 3PY 0.00006 0.00003 0.00003 -0.00008 0.00026 200 3PZ -0.00004 0.00009 -0.00002 0.00005 0.00010 201 19 H 1S -0.00680 0.01378 -0.00418 -0.03453 0.00230 202 2S -0.00953 0.01944 -0.01158 -0.06821 0.01355 203 3PX 0.00031 -0.00053 0.00024 0.00152 -0.00007 204 3PY 0.00004 -0.00003 0.00004 -0.00012 0.00006 205 3PZ -0.00018 0.00044 -0.00021 -0.00078 0.00037 206 20 H 1S 0.00063 -0.00189 -0.00193 -0.00301 -0.00194 207 2S 0.00036 -0.00229 -0.00555 -0.00371 0.00132 208 3PX 0.00012 -0.00018 0.00025 -0.00013 0.00005 209 3PY 0.00001 0.00001 -0.00016 0.00013 -0.00005 210 3PZ -0.00001 0.00008 0.00006 -0.00004 -0.00001 211 21 H 1S -0.00188 0.00301 -0.00598 0.00296 0.00595 212 2S -0.00391 0.00823 -0.01415 0.01118 0.01271 213 3PX 0.00013 -0.00020 0.00010 0.00043 -0.00018 214 3PY -0.00005 0.00001 0.00008 -0.00023 -0.00025 215 3PZ 0.00000 -0.00005 0.00003 0.00011 0.00000 216 22 H 1S -0.00911 0.02041 -0.02383 0.01367 0.01470 217 2S -0.01135 0.02892 -0.05204 0.01978 0.02498 218 3PX 0.00037 -0.00047 0.00087 -0.00035 -0.00047 219 3PY 0.00010 -0.00039 0.00063 -0.00038 -0.00042 220 3PZ 0.00009 -0.00011 0.00048 -0.00032 -0.00057 221 23 H 1S 0.00578 -0.01232 0.01767 -0.00717 0.00022 222 2S 0.00307 -0.00942 0.02021 0.00231 -0.01726 223 3PX -0.00007 -0.00029 0.00070 0.00005 -0.00130 224 3PY -0.00010 0.00020 -0.00055 0.00039 0.00009 225 3PZ 0.00027 -0.00055 0.00028 -0.00025 0.00040 51 52 53 54 55 51 3S 0.33839 52 3PX -0.05067 0.05330 53 3PY -0.04622 -0.00552 0.07866 54 3PZ 0.01120 -0.00523 -0.00031 0.05984 55 4XX -0.01019 0.00486 0.00230 0.00342 0.00336 56 4YY -0.00450 0.00104 -0.00471 0.00007 -0.00089 57 4ZZ -0.00359 -0.00241 0.00343 -0.00308 -0.00113 58 4XY -0.00399 0.00239 0.00086 -0.00043 0.00045 59 4XZ -0.00221 0.00094 -0.00062 -0.00051 0.00015 60 4YZ -0.00292 0.00023 0.00018 0.00348 0.00037 61 5 H 1S 0.00486 0.01894 0.00635 -0.00727 0.00217 62 2S -0.00845 0.02948 0.00049 -0.01337 0.00505 63 3PX 0.00092 0.00039 0.00005 0.00024 0.00001 64 3PY 0.00052 -0.00075 -0.00040 -0.00012 -0.00013 65 3PZ 0.00005 0.00000 -0.00029 0.00027 0.00000 66 6 H 1S 0.02436 0.00500 0.00439 0.01307 -0.00275 67 2S 0.02135 0.00276 -0.00363 0.01495 -0.00379 68 3PX -0.00011 0.00025 -0.00045 -0.00007 0.00004 69 3PY 0.00034 -0.00030 -0.00036 -0.00017 0.00003 70 3PZ 0.00052 0.00046 0.00000 -0.00005 -0.00004 71 7 O 1S 0.04116 0.00381 -0.00761 0.00897 -0.00618 72 2S -0.10268 -0.01369 0.01651 -0.02027 0.01503 73 2PX -0.08469 -0.03944 -0.01781 -0.05833 -0.00831 74 2PY -0.08083 -0.00445 0.05238 -0.01495 -0.01492 75 2PZ 0.00533 -0.11771 -0.01094 0.02297 -0.02815 76 3S -0.15315 -0.02444 0.00686 -0.03221 0.01549 77 3PX -0.03978 -0.01289 -0.01035 -0.03058 -0.00320 78 3PY -0.05766 -0.00597 0.03005 -0.01172 -0.01125 79 3PZ 0.00984 -0.07379 -0.00791 0.01278 -0.01960 80 4XX 0.00833 -0.00060 0.00259 0.00301 0.00001 81 4YY 0.00245 0.00121 -0.00244 0.00116 0.00076 82 4ZZ -0.00027 0.00048 0.00136 -0.00222 -0.00065 83 4XY 0.00793 0.00200 -0.00395 0.00283 0.00036 84 4XZ 0.00257 0.00130 0.00039 -0.00334 0.00033 85 4YZ 0.00104 0.00492 -0.00111 -0.00105 0.00080 86 8 H 1S 0.10463 -0.02407 0.03168 -0.08296 -0.01285 87 2S 0.03033 -0.01363 0.03026 -0.07049 -0.01225 88 3PX -0.00020 0.00147 -0.00058 -0.00078 0.00016 89 3PY -0.00381 0.00023 0.00224 0.00184 0.00044 90 3PZ 0.00795 -0.00152 0.00167 -0.00207 -0.00027 91 9 H 1S -0.05297 0.00205 0.01782 0.00049 0.00227 92 2S -0.04674 -0.00276 0.02167 0.00687 0.00391 93 3PX -0.00011 0.00038 -0.00011 0.00004 -0.00005 94 3PY 0.00144 -0.00011 -0.00228 -0.00056 -0.00031 95 3PZ -0.00168 0.00028 0.00087 0.00032 0.00004 96 10 C 1S 0.00388 -0.00200 -0.00207 -0.00045 0.00012 97 2S -0.01611 0.00148 0.00730 -0.00421 -0.00001 98 2PX -0.05194 0.02524 -0.01765 -0.01353 -0.00105 99 2PY -0.00447 0.01535 -0.00400 -0.00053 -0.00117 100 2PZ 0.04026 0.00049 -0.01595 0.01282 -0.00008 101 3S -0.03617 0.01364 0.02190 -0.00743 -0.00049 102 3PX -0.03776 0.01926 -0.01479 -0.01284 -0.00037 103 3PY -0.01331 0.01177 0.00184 -0.00540 -0.00162 104 3PZ 0.02182 -0.00541 -0.01006 0.00444 -0.00007 105 4XX 0.00089 -0.00010 -0.00040 0.00022 0.00000 106 4YY 0.00169 0.00044 -0.00145 -0.00012 -0.00008 107 4ZZ -0.00176 -0.00036 0.00157 0.00010 0.00006 108 4XY -0.00156 0.00097 -0.00097 -0.00008 -0.00008 109 4XZ -0.00053 0.00032 -0.00006 -0.00057 0.00002 110 4YZ 0.00066 -0.00168 0.00076 -0.00032 0.00015 111 11 C 1S 0.01423 -0.00493 0.00088 0.01075 0.00063 112 2S -0.01244 0.01540 -0.00716 -0.01186 -0.00155 113 2PX -0.03726 0.01733 -0.01162 0.00134 -0.00152 114 2PY -0.00524 -0.00524 -0.00051 -0.00793 -0.00038 115 2PZ 0.02591 -0.04089 0.01929 0.00297 0.00363 116 3S 0.01217 -0.00487 -0.00876 -0.01104 -0.00319 117 3PX -0.03460 0.01409 -0.01121 -0.00326 -0.00154 118 3PY -0.01706 0.00664 0.00508 -0.01145 -0.00171 119 3PZ 0.00776 -0.00788 0.00530 0.00467 0.00256 120 4XX 0.00085 -0.00031 -0.00001 0.00028 0.00005 121 4YY -0.00176 0.00087 0.00034 -0.00087 -0.00007 122 4ZZ 0.00199 -0.00135 0.00021 0.00134 0.00032 123 4XY 0.00310 -0.00164 0.00141 0.00118 0.00004 124 4XZ -0.00266 0.00100 -0.00058 -0.00236 0.00014 125 4YZ 0.00019 -0.00225 0.00121 -0.00017 0.00021 126 12 C 1S 0.02051 -0.00224 -0.00560 -0.00149 -0.00293 127 2S 0.01117 -0.00713 0.00698 0.02122 0.00544 128 2PX 0.10867 -0.03647 0.04301 0.06383 -0.00538 129 2PY -0.06934 0.03413 0.00854 -0.02558 -0.00475 130 2PZ -0.06278 0.06570 -0.03478 -0.02819 -0.00848 131 3S -0.02820 0.02009 0.01181 0.02445 0.01368 132 3PX 0.01584 -0.01417 0.02391 0.02408 -0.00182 133 3PY -0.00611 0.00117 -0.00148 -0.01034 -0.00440 134 3PZ -0.01335 0.02076 -0.02348 -0.01205 -0.00592 135 4XX 0.00508 -0.00172 0.00142 0.00265 0.00044 136 4YY -0.00399 0.00248 -0.00238 -0.00115 -0.00031 137 4ZZ 0.00127 -0.00059 0.00021 -0.00288 -0.00042 138 4XY -0.00589 0.00122 0.00151 -0.00283 0.00029 139 4XZ -0.01061 0.00325 -0.00321 -0.00119 0.00033 140 4YZ 0.00385 -0.00278 -0.00071 0.00075 0.00015 141 13 C 1S 0.01536 -0.00732 0.00128 -0.00036 -0.00212 142 2S -0.02861 0.00644 -0.00515 -0.00524 0.00428 143 2PX -0.06696 -0.00512 -0.02426 -0.02619 0.01129 144 2PY -0.00553 -0.00462 -0.00032 0.01329 0.00254 145 2PZ 0.03834 -0.00079 0.01251 -0.00179 0.00217 146 3S -0.03975 0.00215 -0.01496 -0.00711 0.00210 147 3PX -0.03853 -0.00579 -0.01029 -0.01515 0.00338 148 3PY -0.01631 0.00229 -0.00002 0.00542 0.00146 149 3PZ 0.01449 -0.00264 0.00851 -0.00393 -0.00012 150 4XX 0.00532 -0.00274 0.00133 0.00201 0.00017 151 4YY -0.00133 0.00134 -0.00005 -0.00082 -0.00016 152 4ZZ -0.00108 0.00099 -0.00087 -0.00016 -0.00020 153 4XY -0.00217 -0.00020 -0.00079 -0.00091 0.00029 154 4XZ -0.00405 0.00099 -0.00146 -0.00107 0.00041 155 4YZ 0.00183 0.00013 0.00005 -0.00007 0.00000 156 14 C 1S 0.00484 -0.00351 0.00014 0.00292 -0.00014 157 2S -0.01232 0.01087 0.00174 -0.00274 0.00017 158 2PX -0.02916 0.01699 0.01344 -0.00517 0.00028 159 2PY -0.01789 0.00577 0.00217 -0.01709 -0.00096 160 2PZ -0.03861 0.00900 -0.00156 -0.01212 -0.00091 161 3S -0.02106 0.01984 -0.00507 -0.01252 -0.00076 162 3PX -0.00832 0.00822 0.00142 -0.00358 0.00010 163 3PY -0.01229 0.00340 0.00667 -0.00746 -0.00041 164 3PZ -0.01343 0.00327 0.00230 -0.00451 -0.00011 165 4XX -0.00192 -0.00011 0.00101 -0.00006 -0.00010 166 4YY 0.00027 0.00044 -0.00111 -0.00052 0.00004 167 4ZZ 0.00216 -0.00094 0.00056 0.00086 0.00002 168 4XY -0.00200 -0.00065 -0.00058 -0.00063 0.00030 169 4XZ -0.00083 0.00048 0.00080 -0.00018 0.00004 170 4YZ 0.00147 -0.00031 0.00122 0.00051 0.00015 171 15 C 1S -0.00322 0.00120 -0.00454 -0.00159 -0.00041 172 2S -0.02569 0.00319 0.01855 -0.00678 0.00007 173 2PX -0.01446 -0.00980 0.02007 0.00133 0.00118 174 2PY -0.08013 0.00386 0.04590 -0.00179 0.00022 175 2PZ 0.01326 -0.01555 -0.01175 -0.00885 0.00018 176 3S -0.02616 0.00149 0.02516 -0.01504 0.00109 177 3PX -0.00199 -0.00378 0.00831 -0.00880 0.00079 178 3PY -0.02350 -0.00130 0.01021 0.00084 0.00165 179 3PZ 0.01245 -0.01166 -0.01694 -0.00514 -0.00126 180 4XX -0.00184 0.00108 0.00146 0.00052 -0.00006 181 4YY 0.00555 -0.00022 -0.00419 -0.00007 -0.00025 182 4ZZ -0.00187 -0.00065 0.00193 -0.00007 0.00010 183 4XY 0.00166 -0.00039 -0.00172 0.00077 -0.00024 184 4XZ -0.00050 0.00112 -0.00141 -0.00063 -0.00005 185 4YZ -0.00164 0.00004 0.00155 -0.00025 0.00015 186 16 H 1S -0.04241 0.02354 -0.00021 -0.00936 -0.00152 187 2S -0.04419 0.02513 -0.00943 -0.01398 -0.00338 188 3PX 0.00191 -0.00069 0.00127 0.00117 -0.00009 189 3PY 0.00117 -0.00052 -0.00049 -0.00011 -0.00005 190 3PZ -0.00069 0.00108 -0.00084 -0.00056 -0.00015 191 17 H 1S 0.00623 -0.02088 0.00945 -0.00382 0.00192 192 2S 0.01032 -0.02670 0.01228 0.00263 0.00307 193 3PX -0.00113 0.00067 -0.00035 -0.00011 -0.00002 194 3PY -0.00028 0.00043 -0.00029 0.00002 -0.00004 195 3PZ 0.00039 -0.00002 0.00009 0.00043 0.00003 196 18 H 1S 0.00837 0.00053 -0.00353 0.00448 -0.00001 197 2S 0.00256 0.00623 -0.00280 0.00314 -0.00048 198 3PX -0.00147 0.00069 -0.00041 -0.00048 -0.00003 199 3PY 0.00038 0.00007 -0.00008 0.00026 0.00002 200 3PZ -0.00002 0.00016 0.00008 0.00005 0.00000 201 19 H 1S 0.04846 -0.00157 -0.03077 -0.00218 -0.00071 202 2S 0.05896 -0.00238 -0.04643 0.00027 -0.00065 203 3PX -0.00059 -0.00015 0.00071 0.00004 0.00008 204 3PY 0.00090 -0.00001 -0.00049 -0.00013 0.00003 205 3PZ 0.00027 -0.00027 -0.00026 -0.00011 0.00000 206 20 H 1S -0.00535 -0.00353 -0.00762 0.00017 0.00027 207 2S -0.00673 -0.00721 -0.00721 0.00039 0.00085 208 3PX -0.00045 0.00023 -0.00023 -0.00001 0.00002 209 3PY 0.00008 0.00000 0.00005 -0.00017 -0.00005 210 3PZ -0.00048 0.00017 0.00013 -0.00020 -0.00005 211 21 H 1S 0.02654 -0.00519 0.00319 0.01084 0.00116 212 2S 0.03155 -0.01107 0.00855 0.01199 0.00162 213 3PX -0.00045 0.00030 0.00035 -0.00001 -0.00001 214 3PY 0.00022 0.00000 -0.00009 -0.00019 -0.00004 215 3PZ 0.00055 0.00004 -0.00001 0.00030 0.00005 216 22 H 1S 0.04383 -0.00127 0.01785 0.01730 -0.00300 217 2S 0.05553 -0.01004 0.02215 0.02022 -0.00338 218 3PX -0.00015 0.00031 0.00009 -0.00004 0.00011 219 3PY -0.00071 -0.00001 -0.00039 -0.00010 0.00008 220 3PZ 0.00003 -0.00011 -0.00025 -0.00047 0.00011 221 23 H 1S -0.03700 0.00453 -0.00975 0.00039 -0.00005 222 2S -0.02879 0.00348 -0.00569 -0.00311 -0.00220 223 3PX -0.00112 -0.00024 -0.00040 -0.00082 0.00017 224 3PY 0.00066 -0.00019 0.00028 0.00024 0.00004 225 3PZ -0.00131 0.00010 -0.00017 0.00017 0.00009 56 57 58 59 60 56 4YY 0.00191 57 4ZZ -0.00024 0.00195 58 4XY 0.00003 -0.00027 0.00131 59 4XZ -0.00023 0.00030 0.00048 0.00189 60 4YZ 0.00022 -0.00032 0.00017 0.00009 0.00086 61 5 H 1S 0.00012 -0.00267 0.00111 -0.00334 -0.00062 62 2S 0.00029 -0.00520 0.00209 -0.00630 -0.00082 63 3PX 0.00007 -0.00013 0.00008 -0.00007 0.00003 64 3PY -0.00002 0.00014 -0.00010 0.00010 -0.00005 65 3PZ 0.00002 -0.00002 0.00004 0.00002 0.00003 66 6 H 1S 0.00049 0.00060 0.00063 0.00160 0.00104 67 2S 0.00078 0.00184 0.00128 0.00446 0.00165 68 3PX 0.00003 -0.00005 0.00006 0.00000 0.00001 69 3PY -0.00003 0.00001 -0.00014 -0.00010 -0.00005 70 3PZ 0.00005 -0.00003 0.00008 -0.00003 0.00002 71 7 O 1S 0.00135 0.00267 -0.00473 -0.00371 -0.00195 72 2S -0.00298 -0.00530 0.01062 0.00829 0.00425 73 2PX 0.01019 0.00215 -0.01069 -0.02391 -0.00622 74 2PY 0.01460 0.00121 0.01571 -0.00557 0.00641 75 2PZ 0.00518 0.02273 -0.00514 0.01756 0.00200 76 3S 0.00137 -0.00725 0.01609 0.00892 0.00697 77 3PX 0.00620 -0.00102 -0.00550 -0.01625 -0.00327 78 3PY 0.01031 0.00156 0.00939 -0.00401 0.00374 79 3PZ 0.00352 0.01556 -0.00201 0.01372 0.00174 80 4XX -0.00044 -0.00007 0.00032 0.00032 0.00029 81 4YY -0.00063 -0.00008 -0.00115 0.00006 -0.00047 82 4ZZ 0.00011 0.00052 -0.00006 -0.00032 -0.00027 83 4XY -0.00027 -0.00044 0.00017 0.00104 0.00015 84 4XZ -0.00022 -0.00026 0.00021 -0.00005 -0.00024 85 4YZ 0.00006 -0.00095 0.00021 -0.00069 -0.00005 86 8 H 1S -0.00657 0.01075 -0.00165 0.00269 -0.00824 87 2S -0.00514 0.01351 -0.00097 0.00469 -0.00776 88 3PX -0.00006 -0.00006 0.00016 0.00022 -0.00004 89 3PY -0.00018 -0.00001 0.00001 -0.00008 0.00010 90 3PZ -0.00041 0.00010 -0.00005 0.00001 -0.00022 91 9 H 1S 0.00117 0.00064 -0.00022 0.00035 0.00741 92 2S -0.00248 0.00183 -0.00116 0.00079 0.00695 93 3PX 0.00007 -0.00001 -0.00010 -0.00005 0.00007 94 3PY 0.00034 -0.00010 -0.00004 0.00001 0.00013 95 3PZ 0.00020 -0.00007 0.00003 -0.00002 0.00018 96 10 C 1S -0.00018 -0.00012 0.00030 -0.00041 -0.00006 97 2S 0.00039 0.00004 -0.00070 0.00079 0.00067 98 2PX -0.00219 0.00416 0.00098 0.00047 -0.00187 99 2PY 0.00162 -0.00133 -0.00050 0.00145 -0.00036 100 2PZ 0.00109 -0.00118 0.00056 -0.00021 -0.00075 101 3S 0.00088 0.00118 -0.00109 0.00139 0.00117 102 3PX -0.00161 0.00282 0.00050 0.00048 -0.00113 103 3PY 0.00167 -0.00003 0.00015 0.00080 -0.00090 104 3PZ 0.00095 -0.00152 0.00005 -0.00049 -0.00064 105 4XX 0.00003 -0.00007 -0.00002 -0.00002 0.00000 106 4YY -0.00003 0.00007 -0.00003 -0.00005 0.00004 107 4ZZ -0.00004 0.00003 0.00016 -0.00005 -0.00014 108 4XY -0.00009 0.00013 -0.00010 -0.00009 0.00007 109 4XZ -0.00005 0.00004 -0.00009 0.00001 0.00015 110 4YZ 0.00012 -0.00033 -0.00019 0.00017 0.00015 111 11 C 1S 0.00014 -0.00238 -0.00024 0.00033 0.00036 112 2S -0.00100 0.00391 0.00073 -0.00129 -0.00098 113 2PX -0.00259 0.00333 -0.00133 -0.00176 0.00079 114 2PY -0.00162 0.00383 0.00138 -0.00189 -0.00073 115 2PZ 0.00340 -0.00916 -0.00224 0.00382 0.00129 116 3S -0.00314 0.00654 0.00012 0.00259 -0.00121 117 3PX -0.00150 0.00314 -0.00057 -0.00011 0.00055 118 3PY 0.00019 0.00246 0.00095 -0.00057 -0.00126 119 3PZ 0.00196 -0.00504 -0.00035 -0.00081 0.00087 120 4XX 0.00006 -0.00016 0.00003 0.00013 0.00001 121 4YY 0.00029 -0.00017 -0.00015 0.00014 0.00006 122 4ZZ -0.00034 -0.00002 -0.00005 -0.00049 0.00001 123 4XY 0.00005 -0.00019 -0.00008 -0.00009 0.00011 124 4XZ 0.00004 0.00007 0.00014 0.00021 -0.00014 125 4YZ -0.00008 -0.00029 0.00003 0.00011 -0.00003 126 12 C 1S 0.00109 0.00016 0.00292 0.00506 -0.00205 127 2S -0.00316 -0.00079 -0.00528 -0.00922 0.00363 128 2PX -0.00391 0.00029 -0.00534 -0.01126 0.00437 129 2PY 0.01035 -0.00122 -0.00453 0.00588 0.00364 130 2PZ 0.00299 0.01106 0.00503 0.00347 -0.00211 131 3S -0.00373 -0.00678 -0.00468 -0.01627 0.00399 132 3PX -0.00113 0.00049 -0.00150 -0.00475 0.00290 133 3PY 0.00324 0.00240 -0.00287 0.00589 0.00122 134 3PZ 0.00257 0.00507 0.00313 0.00299 -0.00045 135 4XX -0.00047 -0.00027 0.00022 0.00046 0.00010 136 4YY 0.00084 -0.00029 -0.00012 0.00027 0.00014 137 4ZZ -0.00033 0.00063 0.00016 0.00003 -0.00041 138 4XY -0.00008 0.00022 0.00013 0.00040 -0.00013 139 4XZ 0.00018 0.00012 0.00019 0.00037 0.00000 140 4YZ 0.00014 -0.00056 -0.00015 -0.00015 0.00010 141 13 C 1S 0.00029 0.00035 -0.00038 -0.00082 -0.00011 142 2S -0.00124 -0.00136 0.00073 0.00172 0.00006 143 2PX -0.00290 -0.00401 0.00145 0.00270 -0.00095 144 2PY -0.00102 -0.00079 0.00018 0.00048 -0.00099 145 2PZ -0.00077 -0.00064 0.00007 -0.00049 -0.00074 146 3S -0.00047 0.00070 0.00211 0.00455 0.00083 147 3PX -0.00043 -0.00064 0.00118 0.00282 -0.00046 148 3PY -0.00004 -0.00060 0.00079 0.00137 -0.00009 149 3PZ -0.00057 0.00108 0.00062 0.00201 -0.00051 150 4XX -0.00025 -0.00016 -0.00023 -0.00050 0.00004 151 4YY 0.00024 0.00000 -0.00007 0.00017 0.00010 152 4ZZ -0.00001 0.00027 0.00013 0.00018 -0.00009 153 4XY 0.00008 -0.00017 -0.00007 0.00009 0.00005 154 4XZ -0.00010 0.00000 0.00014 0.00012 -0.00003 155 4YZ 0.00010 -0.00005 -0.00005 0.00003 0.00004 156 14 C 1S -0.00003 -0.00030 -0.00013 -0.00046 -0.00014 157 2S 0.00019 0.00076 -0.00011 0.00064 0.00013 158 2PX -0.00070 0.00083 -0.00036 0.00090 0.00047 159 2PY 0.00148 -0.00035 0.00029 0.00093 0.00104 160 2PZ 0.00022 0.00104 0.00022 0.00030 -0.00013 161 3S 0.00044 0.00186 -0.00057 0.00296 0.00050 162 3PX -0.00084 0.00093 -0.00031 0.00103 0.00051 163 3PY 0.00124 -0.00056 0.00004 0.00090 0.00089 164 3PZ -0.00030 0.00058 -0.00053 0.00014 0.00031 165 4XX 0.00003 0.00007 0.00019 -0.00001 -0.00020 166 4YY -0.00001 -0.00005 -0.00005 0.00002 0.00007 167 4ZZ -0.00004 -0.00003 -0.00012 -0.00003 0.00009 168 4XY -0.00007 -0.00014 0.00012 0.00007 -0.00009 169 4XZ -0.00005 0.00002 -0.00007 0.00004 0.00006 170 4YZ -0.00008 -0.00005 0.00004 -0.00002 -0.00006 171 15 C 1S -0.00039 -0.00028 -0.00082 -0.00024 0.00106 172 2S 0.00045 0.00059 0.00165 0.00100 -0.00191 173 2PX 0.00072 -0.00056 0.00457 0.00075 -0.00498 174 2PY 0.00087 0.00005 0.00349 0.00078 -0.00276 175 2PZ -0.00079 -0.00053 -0.00379 -0.00060 0.00359 176 3S -0.00057 -0.00015 0.00172 -0.00098 -0.00422 177 3PX -0.00080 0.00080 0.00205 0.00078 -0.00282 178 3PY -0.00003 -0.00139 0.00181 -0.00159 -0.00187 179 3PZ 0.00120 -0.00058 -0.00149 -0.00003 0.00195 180 4XX 0.00007 0.00011 0.00002 0.00011 -0.00022 181 4YY 0.00014 -0.00016 -0.00017 -0.00010 0.00012 182 4ZZ -0.00007 0.00008 -0.00002 0.00010 0.00022 183 4XY 0.00031 -0.00019 0.00013 -0.00010 -0.00019 184 4XZ -0.00023 0.00021 -0.00016 0.00002 0.00001 185 4YZ -0.00026 0.00015 -0.00014 0.00006 0.00009 186 16 H 1S 0.00676 -0.00184 -0.00475 -0.00005 0.00381 187 2S 0.00859 -0.00264 -0.00217 0.00120 0.00292 188 3PX -0.00012 0.00004 -0.00008 -0.00019 0.00007 189 3PY -0.00011 0.00004 0.00022 0.00019 -0.00019 190 3PZ 0.00005 0.00018 0.00008 0.00004 -0.00006 191 17 H 1S 0.00003 -0.00217 -0.00048 0.00040 0.00014 192 2S -0.00053 -0.00320 -0.00085 0.00034 0.00062 193 3PX -0.00007 0.00008 -0.00003 -0.00006 0.00001 194 3PY -0.00004 0.00011 0.00004 -0.00006 -0.00001 195 3PZ 0.00001 -0.00009 -0.00003 0.00000 0.00001 196 18 H 1S -0.00026 0.00092 0.00083 -0.00054 -0.00063 197 2S -0.00062 0.00189 0.00165 -0.00079 -0.00144 198 3PX -0.00006 0.00011 0.00002 0.00002 -0.00004 199 3PY 0.00003 -0.00005 -0.00001 0.00004 0.00000 200 3PZ 0.00000 -0.00003 0.00001 0.00000 -0.00001 201 19 H 1S 0.00042 -0.00055 -0.00165 -0.00046 0.00112 202 2S 0.00132 -0.00204 -0.00151 -0.00152 0.00150 203 3PX -0.00003 0.00000 0.00008 0.00003 -0.00009 204 3PY 0.00000 -0.00001 -0.00001 -0.00001 0.00000 205 3PZ 0.00001 -0.00003 -0.00006 -0.00002 0.00007 206 20 H 1S 0.00012 0.00015 0.00073 -0.00008 -0.00086 207 2S 0.00007 -0.00043 0.00150 -0.00016 -0.00121 208 3PX 0.00000 0.00002 -0.00001 0.00001 0.00001 209 3PY 0.00004 0.00001 0.00001 -0.00001 0.00000 210 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00002 211 21 H 1S -0.00055 -0.00045 -0.00043 -0.00019 0.00012 212 2S -0.00093 -0.00082 -0.00080 -0.00034 0.00065 213 3PX -0.00001 0.00004 -0.00002 0.00001 0.00004 214 3PY 0.00003 0.00001 -0.00001 0.00001 0.00002 215 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00002 216 22 H 1S 0.00016 0.00095 -0.00081 -0.00168 0.00014 217 2S 0.00028 0.00033 -0.00149 -0.00353 0.00013 218 3PX -0.00001 -0.00004 0.00003 0.00005 -0.00002 219 3PY -0.00003 -0.00001 0.00001 0.00005 -0.00003 220 3PZ -0.00001 -0.00006 0.00001 0.00004 -0.00002 221 23 H 1S -0.00026 0.00072 0.00074 0.00138 -0.00008 222 2S -0.00023 0.00262 0.00091 0.00188 -0.00074 223 3PX -0.00007 -0.00004 0.00001 0.00010 -0.00004 224 3PY -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 225 3PZ -0.00002 -0.00004 0.00001 0.00004 0.00001 61 62 63 64 65 61 5 H 1S 0.22815 62 2S 0.19774 0.21584 63 3PX 0.00123 0.00051 0.00012 64 3PY 0.00000 0.00000 0.00000 0.00008 65 3PZ -0.00863 -0.00561 -0.00006 0.00000 0.00047 66 6 H 1S -0.04196 -0.08675 0.00394 0.00000 -0.00132 67 2S -0.08419 -0.11803 0.00264 0.00000 0.00120 68 3PX -0.00055 0.00198 -0.00014 0.00000 0.00023 69 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 70 3PZ 0.00451 0.00320 0.00008 0.00000 -0.00019 71 7 O 1S 0.00759 0.00147 0.00038 -0.00015 0.00060 72 2S -0.01802 -0.00357 -0.00086 0.00029 -0.00087 73 2PX 0.01315 0.04873 -0.00053 0.00013 -0.00135 74 2PY 0.01124 0.02976 0.00173 -0.00248 0.00184 75 2PZ -0.08015 -0.16548 -0.00193 0.00436 -0.00085 76 3S -0.03939 -0.01378 -0.00101 -0.00025 0.00018 77 3PX 0.01665 0.04511 -0.00025 -0.00054 -0.00063 78 3PY 0.00641 0.01906 0.00091 -0.00143 0.00106 79 3PZ -0.06916 -0.12565 -0.00122 0.00280 0.00011 80 4XX -0.00241 -0.00371 0.00014 -0.00001 0.00011 81 4YY 0.00029 -0.00150 -0.00010 0.00009 -0.00022 82 4ZZ 0.00496 0.00513 0.00000 0.00002 -0.00010 83 4XY -0.00022 -0.00062 -0.00007 0.00003 0.00012 84 4XZ 0.00317 0.00365 0.00007 -0.00002 -0.00012 85 4YZ -0.00167 0.00310 0.00009 -0.00017 0.00028 86 8 H 1S -0.00899 -0.02068 -0.00066 0.00077 -0.00017 87 2S -0.02166 -0.03691 -0.00103 0.00097 0.00000 88 3PX 0.00053 0.00065 0.00001 0.00000 -0.00001 89 3PY 0.00040 0.00059 0.00001 -0.00001 0.00000 90 3PZ 0.00018 -0.00001 0.00000 0.00001 -0.00001 91 9 H 1S -0.00899 -0.02068 -0.00066 -0.00077 -0.00017 92 2S -0.02166 -0.03690 -0.00103 -0.00097 0.00000 93 3PX 0.00053 0.00065 0.00001 0.00000 -0.00001 94 3PY -0.00040 -0.00059 -0.00001 -0.00001 0.00000 95 3PZ 0.00018 -0.00001 0.00000 -0.00001 -0.00001 96 10 C 1S 0.00150 0.00337 0.00031 0.00007 -0.00019 97 2S -0.00319 -0.00258 -0.00034 -0.00008 0.00031 98 2PX -0.01157 0.03076 -0.00226 0.00006 0.00064 99 2PY -0.00183 -0.00583 0.00006 0.00011 0.00026 100 2PZ 0.00004 0.00397 0.00018 0.00000 -0.00004 101 3S -0.01102 -0.02101 -0.00055 -0.00071 0.00022 102 3PX -0.01002 0.01741 -0.00159 -0.00008 0.00044 103 3PY -0.00041 -0.00209 0.00007 -0.00003 0.00003 104 3PZ 0.00603 0.01206 0.00027 0.00030 -0.00003 105 4XX 0.00086 0.00069 0.00002 0.00000 -0.00004 106 4YY -0.00014 -0.00004 0.00000 0.00001 0.00002 107 4ZZ 0.00018 0.00077 0.00000 0.00001 0.00000 108 4XY -0.00040 0.00149 -0.00010 -0.00001 0.00002 109 4XZ -0.00007 -0.00018 0.00001 0.00000 0.00000 110 4YZ -0.00007 -0.00033 0.00001 0.00000 0.00000 111 11 C 1S 0.00150 0.00337 0.00031 -0.00007 -0.00019 112 2S -0.00319 -0.00258 -0.00034 0.00008 0.00031 113 2PX -0.01157 0.03076 -0.00226 -0.00006 0.00064 114 2PY 0.00183 0.00583 -0.00006 0.00011 -0.00026 115 2PZ 0.00004 0.00397 0.00018 0.00000 -0.00004 116 3S -0.01102 -0.02101 -0.00055 0.00071 0.00022 117 3PX -0.01002 0.01741 -0.00159 0.00008 0.00044 118 3PY 0.00041 0.00208 -0.00007 -0.00003 -0.00003 119 3PZ 0.00603 0.01206 0.00027 -0.00030 -0.00003 120 4XX 0.00086 0.00069 0.00002 0.00000 -0.00004 121 4YY -0.00014 -0.00004 0.00000 -0.00001 0.00002 122 4ZZ 0.00018 0.00077 0.00000 -0.00001 0.00000 123 4XY 0.00040 -0.00149 0.00010 -0.00001 -0.00002 124 4XZ -0.00007 -0.00018 0.00001 0.00000 0.00000 125 4YZ 0.00007 0.00033 -0.00001 0.00000 0.00000 126 12 C 1S -0.00250 -0.00534 -0.00005 0.00014 0.00000 127 2S 0.00349 0.00715 -0.00008 -0.00021 -0.00005 128 2PX 0.00689 0.01359 -0.00007 -0.00024 0.00005 129 2PY -0.00233 -0.00488 0.00011 0.00021 -0.00006 130 2PZ -0.00552 -0.01279 -0.00005 0.00033 0.00013 131 3S 0.03421 0.06535 0.00026 -0.00112 -0.00029 132 3PX -0.00114 0.00280 0.00002 -0.00023 0.00015 133 3PY -0.01875 -0.03392 -0.00021 0.00050 0.00014 134 3PZ -0.01062 -0.01840 0.00008 0.00023 0.00014 135 4XX -0.00059 -0.00104 0.00000 0.00000 0.00001 136 4YY 0.00011 0.00016 0.00001 0.00000 0.00000 137 4ZZ -0.00007 -0.00067 -0.00003 0.00002 -0.00002 138 4XY -0.00022 -0.00109 0.00001 0.00001 -0.00001 139 4XZ -0.00068 0.00060 -0.00008 0.00000 0.00002 140 4YZ 0.00020 0.00082 0.00001 -0.00001 -0.00001 141 13 C 1S 0.00091 -0.00007 0.00004 0.00002 -0.00005 142 2S -0.00113 0.00194 -0.00011 -0.00006 0.00004 143 2PX -0.00297 -0.00236 -0.00004 -0.00013 0.00000 144 2PY -0.00040 0.00082 -0.00013 0.00000 0.00004 145 2PZ -0.00371 0.00042 -0.00025 0.00003 0.00002 146 3S -0.01661 -0.01688 -0.00031 -0.00004 0.00035 147 3PX -0.00789 -0.01106 -0.00008 0.00000 0.00010 148 3PY -0.00275 -0.00021 -0.00013 0.00002 0.00011 149 3PZ -0.00740 -0.01121 -0.00011 0.00020 0.00007 150 4XX -0.00003 0.00051 -0.00003 -0.00001 0.00000 151 4YY -0.00012 0.00010 -0.00001 0.00001 0.00000 152 4ZZ -0.00003 -0.00102 0.00003 0.00001 0.00000 153 4XY 0.00001 -0.00006 0.00001 -0.00001 0.00000 154 4XZ -0.00003 -0.00044 0.00002 0.00000 0.00000 155 4YZ -0.00019 -0.00016 0.00000 0.00000 0.00000 156 14 C 1S 0.00091 -0.00007 0.00004 -0.00002 -0.00005 157 2S -0.00113 0.00194 -0.00011 0.00006 0.00004 158 2PX -0.00297 -0.00236 -0.00004 0.00013 0.00000 159 2PY 0.00040 -0.00082 0.00013 0.00000 -0.00004 160 2PZ -0.00371 0.00042 -0.00025 -0.00003 0.00002 161 3S -0.01661 -0.01688 -0.00031 0.00004 0.00035 162 3PX -0.00789 -0.01106 -0.00008 0.00000 0.00010 163 3PY 0.00275 0.00021 0.00013 0.00002 -0.00011 164 3PZ -0.00740 -0.01120 -0.00011 -0.00020 0.00007 165 4XX -0.00003 0.00051 -0.00003 0.00001 0.00000 166 4YY -0.00012 0.00010 -0.00001 -0.00001 0.00000 167 4ZZ -0.00003 -0.00102 0.00003 -0.00001 0.00000 168 4XY -0.00001 0.00006 -0.00001 -0.00001 0.00000 169 4XZ -0.00003 -0.00044 0.00002 0.00000 0.00000 170 4YZ 0.00019 0.00016 0.00000 0.00000 0.00000 171 15 C 1S -0.00250 -0.00534 -0.00005 -0.00014 0.00000 172 2S 0.00349 0.00715 -0.00008 0.00021 -0.00005 173 2PX 0.00689 0.01359 -0.00007 0.00024 0.00005 174 2PY 0.00233 0.00489 -0.00011 0.00021 0.00006 175 2PZ -0.00552 -0.01279 -0.00005 -0.00033 0.00013 176 3S 0.03421 0.06535 0.00026 0.00112 -0.00029 177 3PX -0.00114 0.00281 0.00002 0.00023 0.00015 178 3PY 0.01875 0.03391 0.00021 0.00050 -0.00014 179 3PZ -0.01062 -0.01840 0.00008 -0.00023 0.00014 180 4XX -0.00059 -0.00104 0.00000 0.00000 0.00001 181 4YY 0.00011 0.00016 0.00001 0.00000 0.00000 182 4ZZ -0.00007 -0.00067 -0.00003 -0.00002 -0.00002 183 4XY 0.00022 0.00109 -0.00001 0.00001 0.00001 184 4XZ -0.00068 0.00060 -0.00008 0.00000 0.00002 185 4YZ -0.00020 -0.00082 -0.00001 -0.00001 0.00001 186 16 H 1S 0.00142 0.00293 0.00010 0.00003 -0.00004 187 2S 0.00449 0.00908 0.00024 0.00001 -0.00003 188 3PX 0.00022 0.00025 0.00000 -0.00001 0.00000 189 3PY -0.00016 -0.00033 0.00000 0.00000 0.00000 190 3PZ -0.00004 -0.00008 0.00000 0.00001 0.00000 191 17 H 1S -0.00089 0.00444 -0.00016 0.00005 0.00004 192 2S 0.00199 0.00619 -0.00010 0.00005 -0.00009 193 3PX -0.00017 0.00092 -0.00005 -0.00001 0.00001 194 3PY 0.00005 -0.00002 0.00001 0.00000 0.00000 195 3PZ 0.00006 -0.00011 0.00001 -0.00001 0.00000 196 18 H 1S -0.00089 0.00444 -0.00016 -0.00005 0.00004 197 2S 0.00199 0.00619 -0.00010 -0.00005 -0.00009 198 3PX -0.00017 0.00092 -0.00005 0.00001 0.00001 199 3PY -0.00005 0.00002 -0.00001 0.00000 0.00000 200 3PZ 0.00006 -0.00011 0.00001 0.00001 0.00000 201 19 H 1S 0.00142 0.00293 0.00010 -0.00003 -0.00004 202 2S 0.00449 0.00907 0.00024 -0.00001 -0.00003 203 3PX 0.00022 0.00025 0.00000 0.00001 0.00000 204 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 205 3PZ -0.00004 -0.00008 0.00000 -0.00001 0.00000 206 20 H 1S -0.00002 0.00329 -0.00016 -0.00004 0.00003 207 2S 0.00400 0.00733 -0.00005 0.00001 -0.00006 208 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 209 3PY 0.00006 0.00011 0.00000 0.00000 0.00000 210 3PZ -0.00008 -0.00016 0.00000 0.00000 0.00000 211 21 H 1S 0.00103 -0.00232 0.00012 0.00000 0.00001 212 2S -0.00175 -0.01176 0.00022 -0.00015 -0.00002 213 3PX -0.00021 -0.00025 -0.00001 0.00000 0.00000 214 3PY -0.00004 -0.00019 0.00001 0.00000 0.00000 215 3PZ 0.00002 0.00008 0.00000 0.00000 0.00000 216 22 H 1S -0.00002 0.00329 -0.00016 0.00004 0.00003 217 2S 0.00400 0.00733 -0.00005 -0.00001 -0.00006 218 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 219 3PY -0.00006 -0.00011 0.00000 0.00000 0.00000 220 3PZ -0.00008 -0.00016 0.00000 0.00000 0.00000 221 23 H 1S 0.00103 -0.00232 0.00012 0.00000 0.00001 222 2S -0.00175 -0.01176 0.00022 0.00015 -0.00002 223 3PX -0.00021 -0.00025 -0.00001 0.00000 0.00000 224 3PY 0.00004 0.00019 -0.00001 0.00000 0.00000 225 3PZ 0.00002 0.00008 0.00000 0.00000 0.00000 66 67 68 69 70 66 6 H 1S 0.22845 67 2S 0.18891 0.18288 68 3PX -0.00865 -0.00580 0.00046 69 3PY 0.00000 0.00000 0.00000 0.00006 70 3PZ 0.00206 0.00092 -0.00010 0.00000 0.00014 71 7 O 1S 0.01144 0.00773 0.00062 -0.00042 0.00034 72 2S -0.02763 -0.01921 -0.00092 0.00085 -0.00086 73 2PX -0.05216 -0.08980 -0.00134 0.00318 -0.00086 74 2PY 0.01396 0.03545 0.00215 -0.00289 0.00181 75 2PZ 0.03304 0.07923 -0.00139 -0.00076 -0.00062 76 3S -0.04726 -0.02339 0.00014 0.00051 -0.00115 77 3PX -0.04123 -0.06344 -0.00021 0.00188 -0.00043 78 3PY 0.00549 0.01893 0.00131 -0.00181 0.00106 79 3PZ 0.03242 0.06878 -0.00088 -0.00087 -0.00053 80 4XX 0.00739 0.00759 -0.00013 -0.00006 0.00006 81 4YY -0.00039 -0.00296 -0.00024 0.00014 -0.00011 82 4ZZ -0.00246 -0.00281 0.00011 -0.00001 0.00010 83 4XY -0.00276 0.00006 0.00028 -0.00008 -0.00002 84 4XZ 0.00073 -0.00071 -0.00008 0.00004 0.00007 85 4YZ -0.00004 -0.00079 0.00012 0.00001 -0.00005 86 8 H 1S 0.00151 0.00324 -0.00035 0.00010 -0.00021 87 2S 0.00449 0.01289 -0.00041 -0.00003 -0.00042 88 3PX 0.00042 0.00052 0.00000 -0.00001 0.00002 89 3PY -0.00010 -0.00045 0.00000 0.00000 0.00000 90 3PZ 0.00011 -0.00015 -0.00001 0.00000 0.00000 91 9 H 1S 0.00151 0.00324 -0.00035 -0.00010 -0.00021 92 2S 0.00449 0.01289 -0.00041 0.00003 -0.00042 93 3PX 0.00042 0.00052 0.00000 0.00001 0.00002 94 3PY 0.00010 0.00045 0.00000 0.00000 0.00000 95 3PZ 0.00011 -0.00015 -0.00001 0.00000 0.00000 96 10 C 1S -0.00048 -0.00019 -0.00013 0.00003 0.00014 97 2S 0.00098 0.00072 0.00007 -0.00003 -0.00011 98 2PX 0.00849 0.02920 0.00010 -0.00019 -0.00012 99 2PY 0.00194 0.00485 0.00002 -0.00001 0.00000 100 2PZ 0.00171 0.00144 -0.00010 0.00008 0.00009 101 3S 0.00201 0.00682 0.00003 0.00019 -0.00024 102 3PX 0.00713 0.02407 0.00008 -0.00003 -0.00006 103 3PY 0.00245 0.00372 -0.00006 0.00000 0.00004 104 3PZ -0.00228 -0.00597 0.00003 -0.00005 0.00010 105 4XX -0.00012 -0.00008 0.00000 0.00001 0.00002 106 4YY 0.00005 0.00003 0.00000 -0.00001 0.00000 107 4ZZ -0.00027 -0.00081 0.00000 -0.00002 -0.00001 108 4XY 0.00039 0.00141 0.00001 0.00001 0.00000 109 4XZ 0.00017 0.00045 0.00000 0.00002 0.00001 110 4YZ 0.00005 0.00008 0.00000 -0.00001 0.00000 111 11 C 1S -0.00048 -0.00019 -0.00013 -0.00003 0.00014 112 2S 0.00098 0.00072 0.00007 0.00003 -0.00011 113 2PX 0.00849 0.02920 0.00010 0.00019 -0.00012 114 2PY -0.00195 -0.00485 -0.00002 -0.00001 0.00000 115 2PZ 0.00171 0.00144 -0.00010 -0.00008 0.00009 116 3S 0.00201 0.00682 0.00003 -0.00019 -0.00024 117 3PX 0.00713 0.02408 0.00008 0.00003 -0.00006 118 3PY -0.00245 -0.00372 0.00006 0.00000 -0.00004 119 3PZ -0.00228 -0.00597 0.00003 0.00005 0.00010 120 4XX -0.00012 -0.00008 0.00000 -0.00001 0.00002 121 4YY 0.00005 0.00003 0.00000 0.00001 0.00000 122 4ZZ -0.00026 -0.00081 0.00000 0.00002 -0.00001 123 4XY -0.00039 -0.00141 -0.00001 0.00001 0.00000 124 4XZ 0.00017 0.00045 0.00000 -0.00002 0.00001 125 4YZ -0.00005 -0.00008 0.00000 -0.00001 0.00000 126 12 C 1S 0.00295 0.00596 0.00002 -0.00014 0.00009 127 2S -0.00507 -0.01091 0.00000 0.00031 -0.00018 128 2PX -0.01068 -0.02779 -0.00007 0.00088 -0.00041 129 2PY 0.00202 0.00617 -0.00001 -0.00006 0.00015 130 2PZ 0.00568 0.01105 0.00013 -0.00024 0.00011 131 3S -0.02875 -0.05259 0.00033 0.00085 -0.00010 132 3PX -0.00260 -0.00893 -0.00010 0.00029 -0.00018 133 3PY 0.01174 0.02142 -0.00022 -0.00011 -0.00011 134 3PZ 0.01273 0.02017 -0.00012 -0.00026 0.00018 135 4XX 0.00163 0.00233 -0.00002 -0.00004 0.00001 136 4YY -0.00045 -0.00015 0.00002 0.00001 0.00001 137 4ZZ -0.00061 -0.00080 0.00000 0.00001 -0.00002 138 4XY 0.00034 0.00064 -0.00001 -0.00003 0.00001 139 4XZ 0.00078 0.00227 0.00001 -0.00002 0.00001 140 4YZ -0.00042 -0.00049 0.00001 0.00001 0.00000 141 13 C 1S -0.00231 -0.00479 0.00001 0.00008 -0.00004 142 2S 0.00453 0.00928 -0.00004 -0.00015 0.00009 143 2PX 0.00844 0.01843 -0.00005 -0.00048 0.00021 144 2PY 0.00211 0.00370 0.00008 -0.00011 0.00000 145 2PZ 0.00340 0.00848 -0.00007 -0.00002 0.00000 146 3S 0.02130 0.03787 -0.00023 -0.00057 0.00021 147 3PX 0.00868 0.01727 -0.00007 -0.00042 0.00011 148 3PY 0.00546 0.00905 -0.00001 -0.00010 0.00005 149 3PZ 0.00661 0.01132 -0.00014 -0.00020 -0.00002 150 4XX -0.00054 -0.00086 0.00000 0.00003 -0.00002 151 4YY 0.00032 0.00059 -0.00001 0.00000 0.00001 152 4ZZ 0.00021 -0.00001 0.00000 -0.00001 0.00000 153 4XY 0.00001 0.00000 0.00000 -0.00003 0.00000 154 4XZ 0.00044 0.00073 0.00000 -0.00003 0.00001 155 4YZ 0.00012 0.00030 0.00000 0.00000 0.00000 156 14 C 1S -0.00231 -0.00479 0.00001 -0.00008 -0.00004 157 2S 0.00453 0.00928 -0.00004 0.00015 0.00009 158 2PX 0.00844 0.01843 -0.00005 0.00048 0.00021 159 2PY -0.00211 -0.00370 -0.00008 -0.00011 0.00000 160 2PZ 0.00340 0.00848 -0.00007 0.00002 0.00000 161 3S 0.02130 0.03787 -0.00023 0.00057 0.00021 162 3PX 0.00867 0.01727 -0.00007 0.00042 0.00011 163 3PY -0.00547 -0.00905 0.00001 -0.00010 -0.00005 164 3PZ 0.00661 0.01132 -0.00014 0.00020 -0.00002 165 4XX -0.00054 -0.00086 0.00000 -0.00003 -0.00002 166 4YY 0.00032 0.00059 -0.00001 0.00000 0.00001 167 4ZZ 0.00021 -0.00001 0.00000 0.00001 0.00000 168 4XY -0.00001 0.00000 0.00000 -0.00003 0.00000 169 4XZ 0.00044 0.00073 0.00000 0.00003 0.00001 170 4YZ -0.00012 -0.00030 0.00000 0.00000 0.00000 171 15 C 1S 0.00295 0.00596 0.00002 0.00014 0.00009 172 2S -0.00507 -0.01090 0.00000 -0.00031 -0.00018 173 2PX -0.01068 -0.02779 -0.00007 -0.00088 -0.00041 174 2PY -0.00202 -0.00617 0.00001 -0.00006 -0.00015 175 2PZ 0.00568 0.01105 0.00013 0.00024 0.00011 176 3S -0.02875 -0.05259 0.00033 -0.00085 -0.00010 177 3PX -0.00260 -0.00893 -0.00010 -0.00029 -0.00018 178 3PY -0.01174 -0.02142 0.00022 -0.00011 0.00011 179 3PZ 0.01273 0.02017 -0.00012 0.00026 0.00018 180 4XX 0.00163 0.00233 -0.00002 0.00004 0.00001 181 4YY -0.00045 -0.00015 0.00002 -0.00001 0.00001 182 4ZZ -0.00061 -0.00080 0.00000 -0.00001 -0.00002 183 4XY -0.00034 -0.00064 0.00001 -0.00003 -0.00001 184 4XZ 0.00078 0.00227 0.00001 0.00002 0.00001 185 4YZ 0.00042 0.00049 -0.00001 0.00001 0.00000 186 16 H 1S -0.00273 -0.00242 0.00007 0.00012 0.00006 187 2S -0.00398 -0.00247 0.00020 -0.00005 0.00021 188 3PX -0.00023 -0.00055 0.00000 0.00001 -0.00001 189 3PY 0.00014 0.00027 0.00000 0.00000 0.00000 190 3PZ -0.00005 0.00001 0.00001 0.00000 0.00000 191 17 H 1S 0.00055 -0.00039 -0.00003 -0.00002 -0.00003 192 2S -0.00057 -0.00189 -0.00002 -0.00001 0.00001 193 3PX 0.00017 0.00067 0.00000 0.00001 0.00000 194 3PY -0.00005 -0.00013 0.00000 0.00000 0.00000 195 3PZ -0.00007 -0.00011 0.00000 0.00000 0.00000 196 18 H 1S 0.00055 -0.00039 -0.00003 0.00002 -0.00003 197 2S -0.00057 -0.00189 -0.00002 0.00001 0.00001 198 3PX 0.00017 0.00067 0.00000 -0.00001 0.00000 199 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 200 3PZ -0.00007 -0.00011 0.00000 0.00000 0.00000 201 19 H 1S -0.00273 -0.00242 0.00007 -0.00012 0.00006 202 2S -0.00397 -0.00247 0.00020 0.00005 0.00021 203 3PX -0.00023 -0.00055 0.00000 -0.00001 -0.00001 204 3PY -0.00014 -0.00027 0.00000 0.00000 0.00000 205 3PZ -0.00005 0.00001 0.00001 0.00000 0.00000 206 20 H 1S -0.00236 -0.00424 0.00001 -0.00025 -0.00010 207 2S -0.00891 -0.01470 0.00009 -0.00038 -0.00015 208 3PX 0.00013 0.00026 0.00000 0.00000 0.00000 209 3PY -0.00014 -0.00028 0.00000 0.00000 0.00000 210 3PZ 0.00013 0.00023 0.00000 0.00000 0.00000 211 21 H 1S 0.00090 -0.00017 0.00003 0.00009 0.00003 212 2S 0.00106 -0.00106 -0.00002 0.00012 -0.00004 213 3PX 0.00020 0.00044 0.00000 0.00001 0.00000 214 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 215 3PZ 0.00006 0.00012 0.00000 0.00000 0.00000 216 22 H 1S -0.00236 -0.00424 0.00001 0.00025 -0.00010 217 2S -0.00891 -0.01470 0.00009 0.00038 -0.00015 218 3PX 0.00013 0.00026 0.00000 0.00000 0.00000 219 3PY 0.00014 0.00028 0.00000 0.00000 0.00000 220 3PZ 0.00013 0.00023 0.00000 0.00000 0.00000 221 23 H 1S 0.00090 -0.00017 0.00003 -0.00009 0.00003 222 2S 0.00106 -0.00106 -0.00002 -0.00012 -0.00004 223 3PX 0.00020 0.00044 0.00000 -0.00001 0.00000 224 3PY -0.00002 -0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00006 0.00012 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 O 1S 2.07586 72 2S -0.17673 0.49615 73 2PX -0.01625 0.03477 0.59318 74 2PY -0.03748 0.06906 0.02541 0.66287 75 2PZ 0.00292 -0.01154 -0.11858 0.05622 0.77329 76 3S -0.25130 0.60230 0.07352 0.21182 0.00893 77 3PX -0.00927 0.01911 0.35751 0.03216 -0.14025 78 3PY -0.02487 0.04625 0.03936 0.42949 0.05647 79 3PZ 0.00250 -0.01013 -0.12076 0.05868 0.52755 80 4XX -0.01626 -0.00082 -0.01628 0.00423 0.00198 81 4YY -0.01230 -0.00910 0.00299 -0.03885 -0.00558 82 4ZZ -0.01212 -0.00955 0.00387 0.00538 0.00112 83 4XY 0.00182 -0.00396 -0.02432 -0.01044 0.00321 84 4XZ -0.00333 0.00707 0.00235 -0.00110 -0.01157 85 4YZ 0.00121 -0.00236 0.00389 0.00113 -0.02948 86 8 H 1S 0.01209 -0.02773 0.00129 -0.00822 0.06383 87 2S 0.01199 -0.02625 -0.00432 -0.00517 0.12020 88 3PX -0.00073 0.00162 -0.00347 -0.00130 -0.00252 89 3PY 0.00009 0.00010 -0.00075 -0.00058 -0.00160 90 3PZ -0.00032 0.00035 -0.00223 -0.00095 -0.00126 91 9 H 1S -0.00239 0.00618 -0.01369 -0.01132 -0.00119 92 2S -0.00222 0.00646 -0.02535 -0.03132 0.00416 93 3PX 0.00018 -0.00059 0.00023 0.00130 -0.00018 94 3PY 0.00008 -0.00037 0.00117 0.00143 0.00177 95 3PZ 0.00007 -0.00005 -0.00037 -0.00024 -0.00062 96 10 C 1S 0.00025 -0.00025 0.00097 0.00067 -0.00120 97 2S -0.00021 0.00069 -0.00237 -0.00097 0.00339 98 2PX 0.00126 -0.00192 -0.00017 0.00636 -0.00125 99 2PY 0.00036 0.00152 0.00204 0.00424 -0.00043 100 2PZ 0.00029 -0.00079 0.00255 0.00430 0.00063 101 3S -0.00238 0.00712 0.00043 -0.00345 -0.01999 102 3PX 0.00014 0.00026 0.00204 0.00304 -0.00604 103 3PY -0.00005 0.00086 0.00595 0.01056 -0.00550 104 3PZ 0.00241 -0.00622 0.00552 0.00187 0.00570 105 4XX 0.00012 -0.00048 -0.00003 0.00002 -0.00022 106 4YY -0.00002 -0.00006 0.00055 0.00086 0.00020 107 4ZZ 0.00001 -0.00015 -0.00054 -0.00047 -0.00058 108 4XY 0.00020 -0.00045 0.00117 0.00010 -0.00095 109 4XZ -0.00007 0.00005 0.00006 -0.00007 -0.00011 110 4YZ -0.00016 0.00023 -0.00075 -0.00016 0.00045 111 11 C 1S -0.00043 0.00172 -0.00259 -0.00114 -0.00135 112 2S 0.00167 -0.00296 0.01447 0.00228 -0.01336 113 2PX 0.00323 -0.00688 0.01831 0.00156 -0.01337 114 2PY 0.00085 -0.00392 0.00374 -0.00306 -0.00260 115 2PZ -0.00295 0.00299 -0.01359 -0.00368 -0.00013 116 3S 0.00568 -0.01136 -0.03228 -0.01744 0.07633 117 3PX 0.00079 -0.00189 0.00261 0.00760 0.01261 118 3PY 0.00035 -0.00142 0.01170 0.00785 -0.01126 119 3PZ -0.00462 0.00846 0.01610 0.00987 -0.04198 120 4XX -0.00009 0.00023 -0.00147 0.00004 0.00062 121 4YY 0.00022 -0.00036 0.00078 -0.00078 -0.00134 122 4ZZ 0.00046 -0.00098 0.00186 -0.00137 -0.00293 123 4XY 0.00005 -0.00005 0.00033 -0.00048 -0.00013 124 4XZ -0.00027 0.00046 -0.00095 0.00081 0.00018 125 4YZ -0.00016 0.00020 -0.00027 -0.00019 -0.00055 126 12 C 1S -0.00203 0.00427 -0.01806 0.00520 0.01902 127 2S 0.00600 -0.01149 0.03224 -0.01370 -0.02590 128 2PX 0.01217 -0.02544 0.07281 -0.01463 -0.05291 129 2PY 0.00123 -0.00319 -0.01173 -0.00479 0.02022 130 2PZ 0.00024 0.00114 -0.02073 0.01144 0.02753 131 3S -0.00356 0.01164 0.12253 -0.03821 -0.22534 132 3PX -0.00287 0.00449 0.04087 0.02371 -0.01835 133 3PY 0.00925 -0.02001 -0.04751 -0.02466 0.09144 134 3PZ -0.00386 0.00657 -0.02487 0.03398 0.05762 135 4XX -0.00109 0.00244 -0.01081 -0.00117 0.00245 136 4YY 0.00002 0.00009 0.00220 -0.00040 -0.00011 137 4ZZ 0.00021 -0.00042 0.00233 -0.00006 0.00077 138 4XY -0.00011 0.00043 -0.00300 0.00024 0.00205 139 4XZ -0.00024 0.00061 -0.00161 0.00015 0.00148 140 4YZ -0.00018 0.00013 0.00172 0.00043 -0.00045 141 13 C 1S 0.00129 -0.00382 0.01009 -0.00159 -0.00122 142 2S -0.00287 0.00666 -0.02416 -0.00582 -0.00314 143 2PX -0.00823 0.01586 -0.04935 -0.00135 0.01042 144 2PY -0.00224 0.00551 -0.01261 0.00154 0.00194 145 2PZ -0.00009 0.00267 -0.01098 0.00252 0.01366 146 3S -0.00651 0.00834 -0.05409 0.05099 0.06832 147 3PX -0.00389 0.00431 -0.03230 0.02420 0.04178 148 3PY -0.00445 0.01008 -0.01902 0.00276 0.00407 149 3PZ -0.00115 0.00376 -0.03150 0.00641 0.04258 150 4XX 0.00037 -0.00056 0.00340 -0.00053 -0.00049 151 4YY 0.00018 -0.00016 -0.00098 -0.00082 0.00021 152 4ZZ 0.00007 0.00015 -0.00193 -0.00091 0.00071 153 4XY -0.00028 0.00049 -0.00124 0.00007 0.00056 154 4XZ -0.00032 0.00058 -0.00297 0.00018 0.00064 155 4YZ -0.00008 0.00024 -0.00033 0.00058 0.00102 156 14 C 1S -0.00033 0.00062 0.00267 0.00190 -0.00015 157 2S 0.00117 -0.00249 -0.00447 -0.00032 -0.00054 158 2PX 0.00103 -0.00315 -0.00733 -0.00352 -0.00130 159 2PY 0.00030 -0.00130 -0.00271 -0.00288 0.00246 160 2PZ 0.00000 -0.00124 -0.00233 -0.00254 0.00146 161 3S -0.00100 0.00293 -0.01753 -0.02023 0.00784 162 3PX -0.00044 0.00128 -0.00707 -0.01416 0.00178 163 3PY -0.00070 0.00210 -0.00579 -0.01042 -0.00244 164 3PZ 0.00112 -0.00314 0.00013 -0.00845 -0.00420 165 4XX -0.00007 0.00021 0.00013 0.00004 0.00021 166 4YY -0.00001 -0.00004 -0.00033 0.00031 -0.00026 167 4ZZ 0.00000 0.00002 -0.00025 0.00035 0.00027 168 4XY -0.00030 0.00069 -0.00149 -0.00007 0.00026 169 4XZ 0.00003 -0.00011 -0.00043 -0.00039 -0.00030 170 4YZ 0.00001 0.00013 -0.00053 -0.00024 -0.00009 171 15 C 1S -0.00016 -0.00046 0.00164 0.00137 0.00267 172 2S -0.00075 0.00219 -0.00960 -0.00468 -0.00131 173 2PX -0.00111 0.00639 -0.01379 -0.00631 -0.00296 174 2PY -0.00077 0.00349 -0.00918 -0.00950 -0.00733 175 2PZ -0.00067 -0.00177 0.00697 0.00636 0.00659 176 3S 0.00832 -0.01717 0.00617 -0.00378 -0.02229 177 3PX 0.00074 0.00025 -0.00564 -0.01382 -0.00138 178 3PY 0.00190 -0.00321 0.01318 -0.00666 -0.02082 179 3PZ -0.00159 0.00014 0.01042 0.01566 0.01862 180 4XX 0.00030 -0.00063 -0.00119 -0.00019 -0.00015 181 4YY 0.00006 -0.00043 0.00166 0.00206 0.00135 182 4ZZ -0.00014 0.00037 -0.00149 -0.00152 0.00080 183 4XY 0.00010 -0.00027 0.00165 0.00193 0.00013 184 4XZ 0.00006 -0.00032 0.00029 0.00087 0.00048 185 4YZ 0.00005 -0.00002 -0.00120 -0.00107 -0.00012 186 16 H 1S 0.00231 -0.00499 0.01554 -0.00553 -0.00457 187 2S -0.00522 0.01006 0.02082 0.02928 -0.00269 188 3PX 0.00032 -0.00042 0.00082 0.00004 -0.00082 189 3PY 0.00001 0.00002 -0.00081 -0.00037 0.00047 190 3PZ 0.00010 -0.00015 -0.00008 -0.00029 0.00009 191 17 H 1S -0.00064 -0.00078 0.00037 -0.00415 -0.00894 192 2S -0.00017 -0.00133 -0.00594 -0.01009 -0.00431 193 3PX 0.00010 -0.00020 0.00073 0.00004 -0.00101 194 3PY 0.00003 -0.00005 0.00022 -0.00004 -0.00002 195 3PZ 0.00005 -0.00006 -0.00008 -0.00008 0.00008 196 18 H 1S 0.00010 -0.00051 0.00027 0.00077 0.00075 197 2S -0.00016 0.00057 0.00144 0.00302 -0.00471 198 3PX 0.00003 -0.00007 -0.00016 0.00018 0.00007 199 3PY -0.00003 0.00012 -0.00023 -0.00003 0.00014 200 3PZ 0.00000 0.00002 0.00001 -0.00008 -0.00022 201 19 H 1S 0.00018 -0.00185 0.00885 0.01096 0.00495 202 2S -0.00117 0.00078 0.02438 0.01374 -0.00318 203 3PX -0.00005 0.00023 -0.00066 -0.00076 -0.00023 204 3PY -0.00005 0.00012 0.00019 -0.00008 -0.00033 205 3PZ -0.00001 0.00000 0.00019 0.00019 -0.00004 206 20 H 1S -0.00096 0.00247 -0.00084 0.00070 0.00130 207 2S -0.00242 0.00597 -0.00076 -0.00160 -0.00102 208 3PX 0.00000 -0.00002 -0.00008 0.00002 -0.00001 209 3PY 0.00004 -0.00011 0.00026 -0.00001 0.00009 210 3PZ 0.00002 -0.00011 -0.00002 0.00020 0.00025 211 21 H 1S 0.00028 0.00039 -0.00091 0.00076 -0.00082 212 2S 0.00007 0.00090 -0.00208 -0.00412 -0.00123 213 3PX 0.00004 -0.00012 -0.00007 0.00015 0.00021 214 3PY 0.00004 -0.00011 0.00015 0.00014 0.00020 215 3PZ 0.00002 -0.00001 -0.00005 -0.00009 -0.00011 216 22 H 1S 0.00320 -0.00502 0.01945 0.00087 -0.00420 217 2S 0.00434 -0.00839 0.04424 0.00373 -0.01501 218 3PX -0.00009 0.00021 -0.00069 0.00005 -0.00011 219 3PY -0.00004 0.00011 -0.00068 -0.00009 0.00028 220 3PZ -0.00009 0.00025 -0.00066 -0.00023 0.00025 221 23 H 1S -0.00136 0.00184 -0.00854 -0.00167 -0.00334 222 2S 0.00090 -0.00285 -0.01387 -0.00304 0.01850 223 3PX -0.00014 0.00032 -0.00113 -0.00045 0.00066 224 3PY 0.00008 -0.00013 0.00017 -0.00008 -0.00017 225 3PZ -0.00005 0.00003 -0.00038 0.00003 -0.00018 76 77 78 79 80 76 3S 0.78415 77 3PX 0.04315 0.22554 78 3PY 0.13816 0.03210 0.28141 79 3PZ 0.00706 -0.11854 0.04981 0.36599 80 4XX -0.00213 -0.00931 0.00179 0.00263 0.00112 81 4YY -0.01878 0.00099 -0.02479 -0.00534 -0.00033 82 4ZZ -0.01074 0.00234 0.00368 0.00063 -0.00001 83 4XY -0.00677 -0.01443 -0.00746 0.00351 0.00043 84 4XZ 0.00732 0.00212 -0.00101 -0.00776 0.00001 85 4YZ -0.00246 0.00503 0.00003 -0.01948 -0.00002 86 8 H 1S -0.05663 -0.01018 -0.00328 0.05236 0.00156 87 2S -0.05118 -0.01953 0.00159 0.08987 0.00006 88 3PX 0.00147 -0.00194 -0.00100 -0.00132 0.00003 89 3PY -0.00040 -0.00035 -0.00059 -0.00141 0.00005 90 3PZ -0.00114 -0.00123 -0.00080 -0.00053 0.00027 91 9 H 1S 0.01776 -0.00902 -0.01024 0.00080 0.00040 92 2S 0.01417 -0.01536 -0.02425 0.00413 0.00096 93 3PX -0.00074 0.00019 0.00090 -0.00012 0.00001 94 3PY 0.00070 0.00066 0.00114 0.00137 -0.00007 95 3PZ -0.00014 -0.00020 -0.00022 -0.00043 0.00003 96 10 C 1S -0.00225 0.00070 0.00170 -0.00188 0.00032 97 2S 0.00158 -0.00247 -0.00125 0.00356 0.00015 98 2PX -0.01341 -0.00206 0.01475 0.00431 -0.00079 99 2PY -0.01043 0.00465 0.00495 0.00092 0.00053 100 2PZ -0.00561 0.00463 0.00300 -0.00044 -0.00014 101 3S 0.00438 0.00461 -0.00472 -0.01080 0.00016 102 3PX -0.00449 0.00040 0.00865 -0.00006 -0.00077 103 3PY -0.00370 0.00546 0.00778 -0.00249 -0.00009 104 3PZ -0.00616 0.00230 0.00168 0.00240 -0.00024 105 4XX -0.00049 0.00004 0.00001 -0.00025 -0.00002 106 4YY -0.00035 0.00045 0.00079 0.00022 -0.00001 107 4ZZ -0.00018 -0.00059 -0.00040 -0.00048 0.00000 108 4XY -0.00097 0.00084 0.00050 -0.00056 -0.00001 109 4XZ 0.00042 -0.00001 -0.00019 0.00000 -0.00001 110 4YZ 0.00147 -0.00076 -0.00034 0.00028 0.00001 111 11 C 1S -0.00207 -0.00019 -0.00050 -0.00190 0.00026 112 2S -0.00923 0.01049 0.00336 -0.00749 -0.00033 113 2PX -0.02165 0.01293 0.01071 -0.00740 0.00028 114 2PY 0.00392 -0.00094 -0.00282 -0.00209 -0.00090 115 2PZ 0.02887 -0.01441 -0.00873 -0.00269 0.00009 116 3S -0.01998 -0.02827 -0.00857 0.05488 0.00031 117 3PX -0.00883 0.00033 0.01211 0.01125 -0.00005 118 3PY -0.00076 0.00700 0.00525 -0.00676 -0.00065 119 3PZ 0.01953 0.01302 0.00377 -0.03075 -0.00015 120 4XX 0.00041 -0.00095 -0.00004 0.00043 0.00000 121 4YY -0.00045 0.00056 -0.00058 -0.00076 -0.00005 122 4ZZ -0.00114 0.00129 -0.00099 -0.00252 0.00004 123 4XY 0.00016 0.00039 -0.00082 -0.00044 0.00009 124 4XZ 0.00160 -0.00102 0.00045 0.00050 -0.00016 125 4YZ 0.00164 -0.00062 -0.00033 -0.00057 0.00001 126 12 C 1S 0.00673 -0.01281 0.00438 0.01678 -0.00090 127 2S -0.02307 0.02558 -0.00996 -0.02493 0.00131 128 2PX -0.07171 0.06334 -0.00856 -0.04977 0.00601 129 2PY -0.00639 -0.00738 -0.00386 0.02178 -0.00160 130 2PZ -0.01355 -0.01071 0.01370 0.03073 -0.00215 131 3S -0.00213 0.09652 -0.02770 -0.16871 -0.00112 132 3PX -0.00258 0.03153 0.01579 -0.01809 0.00213 133 3PY -0.02677 -0.03699 -0.01580 0.06818 0.00015 134 3PZ 0.01157 -0.01701 0.02512 0.04709 -0.00034 135 4XX 0.00202 -0.00659 -0.00122 0.00207 0.00043 136 4YY 0.00072 0.00146 -0.00001 0.00017 -0.00025 137 4ZZ -0.00057 0.00092 0.00013 0.00057 -0.00010 138 4XY 0.00129 -0.00265 -0.00011 0.00182 -0.00016 139 4XZ 0.00248 -0.00172 0.00047 0.00140 -0.00034 140 4YZ 0.00180 0.00091 0.00016 -0.00072 0.00000 141 13 C 1S -0.00283 0.00607 -0.00088 -0.00209 -0.00005 142 2S 0.01523 -0.01850 -0.00457 -0.00061 -0.00056 143 2PX 0.05970 -0.04606 -0.00509 0.00759 -0.00254 144 2PY 0.01154 -0.00790 -0.00074 0.00114 -0.00016 145 2PZ -0.00928 -0.00370 0.00226 0.01280 0.00052 146 3S 0.03363 -0.04296 0.03456 0.05271 -0.00029 147 3PX 0.03127 -0.03056 0.01458 0.03065 -0.00127 148 3PY 0.01580 -0.01220 0.00063 0.00431 0.00014 149 3PZ -0.00071 -0.02180 0.00440 0.03287 0.00073 150 4XX -0.00134 0.00243 -0.00032 -0.00094 0.00012 151 4YY -0.00086 -0.00054 -0.00045 0.00041 0.00000 152 4ZZ -0.00002 -0.00124 -0.00066 0.00067 0.00000 153 4XY 0.00185 -0.00120 -0.00005 0.00044 -0.00009 154 4XZ 0.00209 -0.00236 -0.00004 0.00060 -0.00011 155 4YZ -0.00013 0.00000 0.00044 0.00092 0.00000 156 14 C 1S 0.00269 0.00169 0.00094 -0.00066 -0.00001 157 2S -0.00899 -0.00211 0.00031 0.00094 0.00002 158 2PX -0.00846 -0.00424 -0.00503 0.00040 0.00007 159 2PY 0.00033 -0.00449 -0.00109 0.00290 -0.00022 160 2PZ 0.00434 -0.00517 -0.00165 0.00174 -0.00007 161 3S -0.00168 -0.01003 -0.01431 0.01040 0.00041 162 3PX -0.00004 -0.00377 -0.01142 0.00261 0.00022 163 3PY 0.00088 -0.00448 -0.00723 -0.00117 -0.00006 164 3PZ -0.00153 -0.00025 -0.00682 -0.00253 0.00027 165 4XX 0.00013 -0.00010 0.00008 0.00010 0.00000 166 4YY 0.00010 -0.00025 0.00036 -0.00008 -0.00002 167 4ZZ 0.00007 0.00005 0.00005 0.00012 0.00005 168 4XY 0.00213 -0.00144 -0.00011 0.00014 -0.00006 169 4XZ -0.00024 -0.00022 -0.00047 -0.00017 0.00002 170 4YZ -0.00062 -0.00014 -0.00021 -0.00006 0.00003 171 15 C 1S 0.00396 0.00110 0.00042 0.00211 0.00015 172 2S -0.00136 -0.00863 -0.00367 0.00001 -0.00008 173 2PX -0.00104 -0.01214 -0.00172 -0.00297 0.00005 174 2PY 0.00253 -0.00936 -0.00967 -0.00637 0.00052 175 2PZ 0.01807 0.00215 0.00313 0.00498 -0.00014 176 3S -0.03247 -0.00381 -0.00006 -0.01714 -0.00142 177 3PX -0.00292 -0.00609 -0.00920 0.00004 -0.00013 178 3PY -0.00385 0.00578 -0.00473 -0.01745 -0.00049 179 3PZ 0.02088 0.00480 0.00924 0.01353 -0.00008 180 4XX -0.00194 -0.00056 -0.00020 -0.00007 0.00010 181 4YY 0.00009 0.00124 0.00179 0.00097 -0.00007 182 4ZZ 0.00072 -0.00108 -0.00128 0.00060 0.00002 183 4XY 0.00001 0.00114 0.00166 0.00003 -0.00005 184 4XZ -0.00059 0.00025 0.00089 0.00058 -0.00004 185 4YZ -0.00047 -0.00081 -0.00085 -0.00003 0.00007 186 16 H 1S -0.00919 0.01276 -0.00362 -0.00087 -0.00100 187 2S 0.01883 0.01592 0.02031 0.00197 -0.00152 188 3PX -0.00140 0.00085 0.00002 -0.00079 0.00013 189 3PY 0.00029 -0.00071 -0.00020 0.00036 -0.00002 190 3PZ -0.00045 -0.00002 -0.00007 0.00023 -0.00005 191 17 H 1S 0.01398 -0.00380 -0.00565 -0.00772 -0.00021 192 2S 0.01343 -0.00814 -0.01008 -0.00577 0.00008 193 3PX -0.00060 0.00055 0.00026 -0.00064 -0.00001 194 3PY -0.00029 0.00019 0.00004 0.00000 -0.00001 195 3PZ -0.00031 0.00003 -0.00005 0.00000 0.00002 196 18 H 1S -0.00186 0.00046 0.00037 0.00045 -0.00023 197 2S -0.00412 0.00212 0.00241 -0.00323 -0.00029 198 3PX -0.00037 -0.00019 0.00039 0.00019 -0.00002 199 3PY -0.00003 -0.00008 -0.00003 0.00010 0.00001 200 3PZ -0.00020 0.00007 -0.00003 -0.00018 0.00001 201 19 H 1S 0.00017 0.00700 0.01013 0.00450 -0.00064 202 2S 0.00970 0.01817 0.01216 -0.00210 -0.00096 203 3PX -0.00006 -0.00048 -0.00051 -0.00020 0.00002 204 3PY 0.00015 0.00014 -0.00002 -0.00019 -0.00002 205 3PZ 0.00037 0.00009 0.00013 -0.00002 -0.00001 206 20 H 1S 0.00678 -0.00220 0.00178 0.00061 -0.00018 207 2S 0.01410 -0.00315 -0.00035 -0.00193 -0.00048 208 3PX 0.00003 -0.00007 0.00001 0.00000 0.00000 209 3PY -0.00024 0.00015 0.00005 0.00007 0.00000 210 3PZ -0.00003 -0.00006 0.00010 0.00019 0.00000 211 21 H 1S -0.00504 0.00273 -0.00008 -0.00083 0.00023 212 2S -0.00205 0.00209 -0.00477 -0.00167 0.00051 213 3PX -0.00028 0.00000 0.00007 0.00018 0.00001 214 3PY -0.00009 0.00009 0.00010 0.00016 0.00000 215 3PZ -0.00028 0.00007 -0.00005 -0.00007 0.00000 216 22 H 1S -0.02797 0.02038 0.00223 -0.00277 0.00144 217 2S -0.03037 0.03676 0.00375 -0.01321 0.00128 218 3PX 0.00020 -0.00039 0.00000 0.00005 -0.00001 219 3PY 0.00053 -0.00057 -0.00011 0.00020 -0.00003 220 3PZ 0.00062 -0.00055 -0.00021 0.00022 -0.00002 221 23 H 1S 0.01224 -0.00871 -0.00200 -0.00312 -0.00049 222 2S 0.00224 -0.01312 -0.00274 0.01268 -0.00022 223 3PX 0.00111 -0.00109 -0.00037 0.00049 -0.00004 224 3PY -0.00035 0.00018 -0.00006 -0.00014 0.00001 225 3PZ 0.00041 -0.00034 -0.00002 -0.00015 -0.00002 81 82 83 84 85 81 4YY 0.00273 82 4ZZ -0.00011 0.00072 83 4XY 0.00040 -0.00026 0.00150 84 4XZ -0.00001 -0.00002 -0.00012 0.00053 85 4YZ 0.00001 -0.00008 -0.00003 0.00037 0.00134 86 8 H 1S -0.00053 0.00481 -0.00176 0.00487 -0.00252 87 2S -0.00016 0.00488 -0.00205 0.00256 -0.00477 88 3PX 0.00003 -0.00002 0.00018 0.00011 0.00010 89 3PY 0.00006 -0.00002 -0.00010 -0.00010 -0.00001 90 3PZ -0.00003 0.00007 0.00005 0.00026 0.00003 91 9 H 1S 0.00025 -0.00086 -0.00112 -0.00133 -0.00062 92 2S 0.00127 -0.00157 -0.00064 -0.00182 -0.00111 93 3PX -0.00006 0.00001 -0.00001 -0.00001 0.00003 94 3PY -0.00009 -0.00004 0.00007 -0.00002 0.00001 95 3PZ 0.00002 0.00001 -0.00004 -0.00002 0.00000 96 10 C 1S 0.00000 0.00023 0.00002 -0.00001 0.00016 97 2S 0.00024 0.00013 -0.00011 -0.00007 -0.00005 98 2PX -0.00127 0.00240 0.00009 -0.00082 0.00063 99 2PY 0.00096 0.00099 0.00008 0.00014 0.00025 100 2PZ 0.00005 -0.00041 0.00022 0.00011 0.00011 101 3S 0.00092 -0.00002 -0.00079 0.00048 0.00055 102 3PX -0.00088 0.00148 0.00010 -0.00040 0.00067 103 3PY 0.00002 0.00064 -0.00036 0.00044 0.00038 104 3PZ -0.00014 0.00000 0.00021 -0.00003 -0.00004 105 4XX -0.00001 -0.00001 0.00003 0.00000 0.00000 106 4YY -0.00002 0.00003 0.00001 -0.00001 0.00003 107 4ZZ -0.00001 0.00000 -0.00003 0.00001 -0.00001 108 4XY -0.00006 0.00005 -0.00001 -0.00007 0.00007 109 4XZ -0.00003 -0.00004 0.00000 0.00001 0.00002 110 4YZ -0.00003 -0.00013 0.00005 -0.00003 -0.00001 111 11 C 1S 0.00019 -0.00012 0.00008 0.00010 0.00005 112 2S 0.00027 0.00135 -0.00069 0.00019 0.00068 113 2PX -0.00121 0.00134 -0.00053 -0.00159 0.00100 114 2PY -0.00092 -0.00010 -0.00031 0.00003 -0.00003 115 2PZ -0.00065 -0.00303 0.00102 -0.00035 -0.00004 116 3S 0.00058 0.00117 0.00117 -0.00086 -0.00293 117 3PX -0.00131 0.00107 0.00001 -0.00123 -0.00001 118 3PY -0.00051 0.00068 -0.00082 0.00058 0.00046 119 3PZ -0.00051 -0.00122 -0.00039 0.00032 0.00162 120 4XX -0.00002 -0.00004 0.00008 0.00002 -0.00004 121 4YY 0.00009 0.00000 -0.00001 0.00005 0.00008 122 4ZZ 0.00005 -0.00006 -0.00008 -0.00003 0.00007 123 4XY 0.00006 -0.00012 -0.00004 0.00001 -0.00004 124 4XZ -0.00005 0.00006 0.00003 0.00009 0.00002 125 4YZ -0.00007 -0.00010 0.00001 -0.00002 -0.00001 126 12 C 1S -0.00069 0.00024 0.00073 0.00014 -0.00045 127 2S 0.00151 -0.00009 -0.00168 -0.00079 0.00054 128 2PX 0.00104 -0.00080 -0.00404 -0.00182 0.00087 129 2PY 0.00132 0.00033 0.00085 0.00029 0.00040 130 2PZ -0.00003 0.00308 0.00120 0.00058 0.00003 131 3S 0.00396 -0.00058 -0.00498 0.00137 0.00752 132 3PX -0.00136 -0.00050 -0.00297 -0.00103 0.00027 133 3PY 0.00140 0.00002 0.00222 -0.00097 -0.00290 134 3PZ -0.00224 0.00103 0.00115 -0.00018 -0.00132 135 4XX -0.00008 -0.00022 0.00041 -0.00004 -0.00015 136 4YY 0.00012 -0.00003 0.00009 -0.00001 0.00011 137 4ZZ -0.00004 0.00017 -0.00016 0.00015 -0.00006 138 4XY 0.00000 0.00008 -0.00001 0.00007 -0.00011 139 4XZ -0.00004 0.00002 0.00014 -0.00012 0.00001 140 4YZ -0.00009 -0.00018 0.00003 -0.00002 0.00003 141 13 C 1S -0.00039 -0.00036 -0.00038 0.00009 0.00004 142 2S -0.00011 -0.00067 0.00124 0.00000 0.00015 143 2PX -0.00111 -0.00157 0.00232 0.00045 -0.00033 144 2PY -0.00015 0.00014 0.00061 0.00008 -0.00026 145 2PZ 0.00061 0.00100 0.00020 0.00011 -0.00067 146 3S -0.00382 -0.00060 0.00174 -0.00138 -0.00195 147 3PX -0.00198 -0.00047 0.00104 -0.00035 -0.00132 148 3PY -0.00051 -0.00015 0.00080 -0.00004 -0.00014 149 3PZ -0.00028 0.00050 0.00079 -0.00013 -0.00164 150 4XX 0.00006 0.00000 -0.00017 -0.00006 -0.00004 151 4YY 0.00006 0.00000 0.00006 0.00000 0.00003 152 4ZZ 0.00004 0.00002 0.00009 0.00004 -0.00002 153 4XY -0.00001 -0.00003 0.00005 0.00001 -0.00001 154 4XZ -0.00003 -0.00003 0.00013 0.00002 -0.00001 155 4YZ 0.00001 0.00004 0.00002 0.00001 -0.00002 156 14 C 1S -0.00007 -0.00006 -0.00004 0.00004 -0.00005 157 2S 0.00011 0.00019 0.00004 -0.00009 0.00012 158 2PX -0.00011 -0.00037 0.00022 0.00005 0.00017 159 2PY 0.00007 -0.00038 0.00008 -0.00006 0.00011 160 2PZ -0.00054 -0.00037 0.00009 -0.00011 -0.00005 161 3S 0.00029 -0.00015 0.00091 0.00023 0.00010 162 3PX 0.00025 -0.00051 0.00045 0.00011 -0.00001 163 3PY 0.00068 -0.00034 0.00021 0.00007 0.00006 164 3PZ 0.00019 -0.00044 -0.00013 -0.00001 0.00006 165 4XX -0.00001 0.00007 -0.00006 0.00001 -0.00005 166 4YY -0.00002 -0.00005 0.00005 -0.00001 0.00004 167 4ZZ 0.00001 -0.00003 0.00000 0.00000 -0.00001 168 4XY -0.00003 -0.00003 0.00007 0.00002 -0.00002 169 4XZ 0.00001 -0.00004 0.00002 0.00001 0.00002 170 4YZ 0.00006 0.00005 -0.00001 0.00001 -0.00002 171 15 C 1S -0.00024 -0.00046 0.00035 -0.00011 0.00007 172 2S 0.00024 0.00046 -0.00034 0.00018 -0.00037 173 2PX 0.00099 0.00205 -0.00084 0.00052 -0.00078 174 2PY 0.00035 0.00097 -0.00085 0.00036 -0.00051 175 2PZ -0.00114 -0.00160 0.00068 -0.00043 0.00037 176 3S 0.00065 0.00246 -0.00104 0.00073 0.00053 177 3PX 0.00069 0.00130 -0.00056 0.00068 -0.00033 178 3PY 0.00012 0.00106 -0.00064 0.00031 0.00045 179 3PZ -0.00175 -0.00116 0.00027 -0.00038 -0.00013 180 4XX 0.00004 0.00007 -0.00002 0.00004 -0.00002 181 4YY -0.00007 -0.00006 0.00012 -0.00003 0.00005 182 4ZZ 0.00006 -0.00002 -0.00001 -0.00002 -0.00008 183 4XY -0.00007 0.00006 0.00003 -0.00001 0.00004 184 4XZ -0.00009 0.00002 0.00005 -0.00004 0.00004 185 4YZ 0.00006 0.00002 -0.00003 0.00000 -0.00003 186 16 H 1S 0.00141 0.00012 -0.00005 -0.00006 0.00098 187 2S -0.00082 0.00013 -0.00003 0.00023 0.00125 188 3PX 0.00000 -0.00001 -0.00008 -0.00003 0.00000 189 3PY -0.00002 -0.00001 0.00005 0.00001 -0.00003 190 3PZ 0.00003 0.00005 0.00003 0.00002 0.00002 191 17 H 1S -0.00059 -0.00123 0.00009 -0.00027 0.00023 192 2S -0.00036 -0.00157 0.00037 -0.00050 -0.00015 193 3PX -0.00002 0.00004 -0.00002 -0.00002 0.00005 194 3PY 0.00001 0.00003 -0.00001 0.00001 0.00000 195 3PZ 0.00003 0.00000 0.00000 0.00001 -0.00001 196 18 H 1S -0.00018 -0.00006 -0.00013 0.00005 -0.00006 197 2S -0.00019 0.00037 -0.00030 0.00029 0.00003 198 3PX -0.00004 0.00007 0.00001 -0.00002 0.00001 199 3PY 0.00001 -0.00001 0.00001 0.00000 -0.00001 200 3PZ 0.00002 0.00001 0.00000 0.00001 0.00001 201 19 H 1S -0.00044 -0.00050 0.00060 -0.00019 0.00041 202 2S -0.00086 -0.00067 0.00076 -0.00014 0.00098 203 3PX 0.00005 0.00004 -0.00001 0.00001 -0.00002 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 205 3PZ -0.00002 -0.00004 0.00002 -0.00001 0.00002 206 20 H 1S -0.00014 0.00027 -0.00003 -0.00003 -0.00018 207 2S -0.00007 0.00021 -0.00002 0.00010 -0.00025 208 3PX -0.00001 -0.00001 0.00001 0.00000 0.00000 209 3PY 0.00001 0.00001 -0.00002 0.00000 -0.00001 210 3PZ -0.00002 -0.00002 0.00000 0.00000 0.00000 211 21 H 1S 0.00044 0.00027 -0.00004 0.00004 -0.00003 212 2S 0.00074 -0.00018 -0.00012 0.00003 -0.00019 213 3PX -0.00001 0.00000 -0.00001 -0.00001 -0.00001 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 216 22 H 1S 0.00064 0.00087 -0.00098 -0.00027 -0.00005 217 2S 0.00066 0.00085 -0.00207 -0.00023 0.00020 218 3PX 0.00001 0.00001 0.00003 0.00001 0.00000 219 3PY -0.00001 -0.00001 0.00004 0.00001 -0.00001 220 3PZ 0.00001 -0.00001 0.00003 0.00002 -0.00001 221 23 H 1S -0.00053 -0.00060 0.00051 0.00002 0.00019 222 2S -0.00027 -0.00007 0.00043 0.00011 -0.00069 223 3PX -0.00001 -0.00003 0.00005 0.00002 -0.00002 224 3PY 0.00002 0.00002 -0.00001 0.00000 0.00000 225 3PZ -0.00002 -0.00002 0.00002 -0.00001 0.00001 86 87 88 89 90 86 8 H 1S 0.22559 87 2S 0.18893 0.18324 88 3PX 0.00068 0.00068 0.00009 89 3PY -0.00330 -0.00232 -0.00004 0.00019 90 3PZ 0.00816 0.00533 0.00001 -0.00011 0.00043 91 9 H 1S -0.02230 -0.02307 -0.00039 0.00024 -0.00073 92 2S -0.02307 -0.02162 -0.00046 0.00065 -0.00071 93 3PX -0.00039 -0.00046 0.00000 0.00000 -0.00002 94 3PY -0.00024 -0.00065 0.00000 -0.00013 -0.00002 95 3PZ -0.00073 -0.00071 -0.00002 0.00002 -0.00001 96 10 C 1S -0.00064 -0.00101 0.00005 -0.00003 0.00005 97 2S -0.00049 -0.00230 -0.00010 -0.00002 -0.00006 98 2PX 0.01881 0.04382 0.00106 -0.00058 -0.00054 99 2PY 0.00011 0.00037 -0.00019 -0.00015 0.00011 100 2PZ -0.00308 -0.00068 -0.00010 0.00005 0.00002 101 3S 0.01165 0.01292 0.00012 -0.00012 0.00015 102 3PX 0.01369 0.02998 0.00081 -0.00058 -0.00043 103 3PY 0.00913 0.01198 0.00010 -0.00019 0.00013 104 3PZ -0.00539 -0.00788 -0.00019 0.00006 0.00004 105 4XX -0.00027 -0.00041 0.00000 0.00000 0.00000 106 4YY 0.00004 0.00003 0.00000 -0.00003 -0.00001 107 4ZZ 0.00046 0.00082 0.00001 0.00005 0.00002 108 4XY -0.00031 0.00037 0.00001 -0.00003 -0.00003 109 4XZ -0.00003 -0.00038 0.00000 -0.00002 -0.00001 110 4YZ -0.00139 -0.00303 -0.00004 0.00002 0.00001 111 11 C 1S -0.00709 -0.00944 -0.00023 0.00012 0.00023 112 2S 0.01572 0.02357 0.00034 -0.00039 -0.00025 113 2PX -0.00194 0.01564 0.00028 -0.00015 -0.00051 114 2PY 0.01300 0.01938 0.00055 -0.00011 -0.00023 115 2PZ -0.02955 -0.06277 -0.00092 0.00074 0.00060 116 3S 0.03543 0.04450 0.00022 -0.00043 0.00028 117 3PX 0.00268 0.01841 0.00036 -0.00032 -0.00054 118 3PY 0.02038 0.02553 0.00034 -0.00026 0.00017 119 3PZ -0.02495 -0.03905 -0.00035 0.00035 -0.00003 120 4XX -0.00031 -0.00062 0.00001 0.00000 0.00001 121 4YY 0.00005 -0.00039 0.00000 -0.00003 0.00000 122 4ZZ -0.00120 -0.00146 -0.00005 0.00007 0.00003 123 4XY -0.00106 -0.00240 -0.00007 0.00006 0.00005 124 4XZ 0.00181 0.00208 0.00007 -0.00006 -0.00002 125 4YZ -0.00097 -0.00228 -0.00004 0.00004 0.00003 126 12 C 1S 0.01130 0.01642 0.00056 -0.00040 -0.00038 127 2S -0.02410 -0.02978 -0.00109 0.00102 0.00060 128 2PX -0.02417 -0.04828 -0.00268 0.00205 0.00243 129 2PY 0.00281 0.00294 0.00082 -0.00084 -0.00090 130 2PZ 0.03742 0.08189 0.00252 -0.00194 -0.00236 131 3S -0.07446 -0.08589 -0.00099 0.00225 -0.00057 132 3PX -0.01950 -0.02557 -0.00127 0.00115 0.00039 133 3PY 0.02211 0.02524 0.00033 -0.00072 0.00003 134 3PZ 0.01884 0.03791 0.00111 -0.00143 -0.00103 135 4XX -0.00104 -0.00206 0.00001 0.00007 0.00011 136 4YY -0.00273 -0.00232 0.00006 -0.00010 -0.00019 137 4ZZ 0.00697 0.00715 0.00002 -0.00009 0.00016 138 4XY 0.00241 0.00310 0.00008 0.00002 -0.00004 139 4XZ -0.00346 0.00007 0.00010 -0.00002 -0.00034 140 4YZ -0.00211 -0.00409 -0.00008 -0.00001 0.00006 141 13 C 1S 0.00404 0.00123 0.00033 0.00010 0.00028 142 2S -0.00960 -0.00627 0.00006 0.00005 -0.00053 143 2PX -0.01376 -0.00730 0.00043 0.00014 -0.00075 144 2PY -0.00351 0.00581 -0.00031 0.00015 -0.00010 145 2PZ 0.00757 -0.00735 0.00093 -0.00021 0.00037 146 3S -0.01112 0.00204 0.00016 -0.00026 -0.00136 147 3PX -0.00103 0.00572 0.00018 -0.00011 -0.00059 148 3PY -0.00611 0.00093 0.00008 0.00003 -0.00032 149 3PZ 0.01621 0.01248 0.00053 -0.00022 0.00041 150 4XX -0.00070 -0.00224 -0.00009 0.00006 0.00011 151 4YY -0.00003 -0.00014 0.00005 -0.00002 -0.00003 152 4ZZ 0.00140 0.00278 0.00003 -0.00003 -0.00002 153 4XY -0.00060 -0.00056 0.00001 0.00001 -0.00002 154 4XZ -0.00064 0.00052 0.00005 0.00000 -0.00008 155 4YZ 0.00016 -0.00042 0.00004 -0.00004 0.00000 156 14 C 1S -0.00110 -0.00247 -0.00012 0.00005 0.00005 157 2S 0.00262 0.00575 0.00014 0.00000 -0.00013 158 2PX 0.00394 0.00567 0.00012 -0.00008 -0.00011 159 2PY -0.00164 -0.00933 0.00037 -0.00013 -0.00020 160 2PZ 0.00450 0.00955 0.00016 0.00019 -0.00006 161 3S 0.01331 0.01879 0.00075 -0.00064 -0.00019 162 3PX 0.00472 0.00577 0.00019 -0.00027 -0.00005 163 3PY -0.00214 -0.00727 0.00020 0.00004 -0.00003 164 3PZ 0.00351 0.00398 -0.00001 0.00010 0.00009 165 4XX 0.00123 0.00194 0.00000 0.00003 0.00004 166 4YY -0.00057 -0.00083 0.00001 -0.00002 -0.00003 167 4ZZ -0.00029 -0.00077 -0.00002 -0.00001 0.00002 168 4XY -0.00028 0.00001 0.00001 0.00001 -0.00001 169 4XZ -0.00017 -0.00043 0.00000 0.00000 -0.00001 170 4YZ 0.00011 -0.00034 0.00002 0.00002 0.00002 171 15 C 1S -0.00349 -0.00522 -0.00013 -0.00041 0.00002 172 2S 0.01087 0.01327 0.00010 0.00059 0.00026 173 2PX 0.01623 0.02544 0.00037 0.00100 0.00053 174 2PY 0.00959 0.02056 0.00011 0.00073 0.00028 175 2PZ -0.01552 -0.03125 -0.00014 -0.00073 -0.00035 176 3S 0.01918 0.01666 0.00007 0.00123 0.00071 177 3PX 0.02169 0.02359 0.00039 0.00029 0.00053 178 3PY -0.00784 -0.00587 -0.00004 0.00062 -0.00012 179 3PZ -0.01047 -0.01766 -0.00013 -0.00081 -0.00040 180 4XX 0.00155 0.00272 0.00002 0.00005 0.00003 181 4YY -0.00115 -0.00209 -0.00001 -0.00012 -0.00003 182 4ZZ 0.00017 -0.00008 -0.00001 0.00001 0.00001 183 4XY -0.00068 -0.00027 0.00000 -0.00006 -0.00002 184 4XZ 0.00055 0.00109 0.00003 -0.00006 -0.00003 185 4YZ 0.00044 0.00037 -0.00001 0.00005 0.00001 186 16 H 1S -0.01493 -0.01670 0.00019 -0.00041 -0.00071 187 2S -0.01798 -0.01860 0.00042 -0.00091 -0.00112 188 3PX -0.00014 -0.00059 -0.00005 0.00005 0.00006 189 3PY 0.00062 0.00078 0.00002 -0.00001 -0.00001 190 3PZ 0.00075 0.00143 0.00005 -0.00004 -0.00003 191 17 H 1S -0.00851 -0.02169 -0.00027 0.00036 0.00017 192 2S -0.01707 -0.03230 -0.00045 0.00062 0.00018 193 3PX 0.00003 0.00048 0.00001 -0.00001 -0.00001 194 3PY 0.00031 0.00076 0.00001 -0.00001 -0.00001 195 3PZ -0.00025 -0.00033 -0.00001 0.00001 0.00001 196 18 H 1S 0.00355 0.00906 0.00012 0.00006 -0.00007 197 2S 0.01009 0.02000 0.00028 0.00004 -0.00004 198 3PX 0.00056 0.00116 0.00003 -0.00002 -0.00001 199 3PY -0.00021 -0.00021 -0.00001 0.00001 0.00000 200 3PZ -0.00001 -0.00005 0.00000 0.00000 0.00001 201 19 H 1S -0.00666 -0.01473 -0.00004 -0.00053 -0.00021 202 2S -0.02071 -0.03059 -0.00005 -0.00090 -0.00061 203 3PX 0.00032 0.00051 0.00001 0.00004 0.00001 204 3PY -0.00013 -0.00030 0.00000 0.00001 -0.00001 205 3PZ -0.00042 -0.00074 0.00000 -0.00002 -0.00001 206 20 H 1S 0.00162 0.00733 -0.00002 0.00018 0.00002 207 2S -0.00040 0.00510 -0.00007 0.00029 0.00002 208 3PX -0.00011 0.00008 0.00000 0.00000 -0.00001 209 3PY 0.00007 -0.00005 0.00000 0.00000 0.00000 210 3PZ 0.00002 -0.00004 0.00000 0.00000 0.00000 211 21 H 1S -0.00257 -0.00499 -0.00014 -0.00007 0.00006 212 2S -0.00429 -0.01128 -0.00027 0.00003 0.00022 213 3PX 0.00012 0.00016 0.00000 0.00000 0.00000 214 3PY 0.00005 -0.00009 0.00000 -0.00001 0.00000 215 3PZ 0.00003 0.00011 0.00000 0.00000 0.00000 216 22 H 1S 0.00433 -0.00348 -0.00021 0.00001 0.00050 217 2S 0.00203 -0.01106 -0.00060 0.00021 0.00077 218 3PX -0.00009 -0.00012 0.00002 -0.00001 -0.00001 219 3PY 0.00004 0.00037 0.00000 0.00000 -0.00001 220 3PZ 0.00004 -0.00019 0.00002 -0.00001 0.00000 221 23 H 1S -0.00267 0.01239 -0.00051 0.00009 -0.00042 222 2S 0.01464 0.03043 -0.00035 -0.00007 -0.00001 223 3PX 0.00054 0.00058 0.00001 -0.00001 0.00001 224 3PY 0.00009 -0.00003 0.00000 0.00001 0.00001 225 3PZ -0.00049 -0.00011 -0.00002 0.00001 -0.00002 91 92 93 94 95 91 9 H 1S 0.22559 92 2S 0.18893 0.18324 93 3PX 0.00068 0.00068 0.00009 94 3PY 0.00330 0.00232 0.00004 0.00019 95 3PZ 0.00816 0.00533 0.00001 0.00011 0.00043 96 10 C 1S -0.00709 -0.00943 -0.00023 -0.00012 0.00023 97 2S 0.01572 0.02357 0.00034 0.00039 -0.00025 98 2PX -0.00194 0.01564 0.00028 0.00015 -0.00051 99 2PY -0.01300 -0.01937 -0.00055 -0.00011 0.00023 100 2PZ -0.02954 -0.06276 -0.00092 -0.00074 0.00060 101 3S 0.03542 0.04449 0.00022 0.00043 0.00028 102 3PX 0.00268 0.01841 0.00036 0.00032 -0.00054 103 3PY -0.02038 -0.02553 -0.00034 -0.00026 -0.00017 104 3PZ -0.02495 -0.03905 -0.00035 -0.00035 -0.00003 105 4XX -0.00031 -0.00062 0.00001 0.00000 0.00001 106 4YY 0.00005 -0.00039 0.00000 0.00003 0.00000 107 4ZZ -0.00119 -0.00146 -0.00005 -0.00007 0.00003 108 4XY 0.00106 0.00240 0.00007 0.00006 -0.00005 109 4XZ 0.00181 0.00208 0.00007 0.00006 -0.00002 110 4YZ 0.00097 0.00228 0.00004 0.00004 -0.00003 111 11 C 1S -0.00064 -0.00101 0.00005 0.00003 0.00005 112 2S -0.00049 -0.00230 -0.00010 0.00002 -0.00006 113 2PX 0.01881 0.04382 0.00106 0.00058 -0.00054 114 2PY -0.00011 -0.00038 0.00019 -0.00015 -0.00011 115 2PZ -0.00309 -0.00068 -0.00010 -0.00005 0.00002 116 3S 0.01166 0.01293 0.00012 0.00012 0.00015 117 3PX 0.01369 0.02998 0.00081 0.00058 -0.00043 118 3PY -0.00913 -0.01198 -0.00010 -0.00019 -0.00013 119 3PZ -0.00539 -0.00788 -0.00019 -0.00006 0.00004 120 4XX -0.00027 -0.00041 0.00000 0.00000 0.00000 121 4YY 0.00004 0.00002 0.00000 0.00003 -0.00001 122 4ZZ 0.00046 0.00082 0.00001 -0.00005 0.00002 123 4XY 0.00031 -0.00037 -0.00001 -0.00003 0.00003 124 4XZ -0.00003 -0.00038 0.00000 0.00002 -0.00001 125 4YZ 0.00139 0.00303 0.00004 0.00002 -0.00001 126 12 C 1S -0.00349 -0.00522 -0.00013 0.00041 0.00002 127 2S 0.01088 0.01327 0.00010 -0.00059 0.00026 128 2PX 0.01622 0.02544 0.00037 -0.00100 0.00053 129 2PY -0.00959 -0.02056 -0.00011 0.00073 -0.00028 130 2PZ -0.01552 -0.03124 -0.00014 0.00073 -0.00035 131 3S 0.01918 0.01666 0.00007 -0.00123 0.00071 132 3PX 0.02169 0.02359 0.00039 -0.00029 0.00053 133 3PY 0.00785 0.00587 0.00004 0.00062 0.00012 134 3PZ -0.01047 -0.01766 -0.00013 0.00081 -0.00040 135 4XX 0.00155 0.00272 0.00002 -0.00005 0.00003 136 4YY -0.00115 -0.00209 -0.00001 0.00012 -0.00003 137 4ZZ 0.00017 -0.00008 -0.00001 -0.00001 0.00001 138 4XY 0.00068 0.00027 0.00000 -0.00006 0.00002 139 4XZ 0.00055 0.00109 0.00003 0.00006 -0.00003 140 4YZ -0.00044 -0.00038 0.00001 0.00005 -0.00001 141 13 C 1S -0.00110 -0.00247 -0.00012 -0.00005 0.00005 142 2S 0.00263 0.00575 0.00014 0.00000 -0.00013 143 2PX 0.00394 0.00567 0.00012 0.00008 -0.00011 144 2PY 0.00164 0.00933 -0.00037 -0.00013 0.00020 145 2PZ 0.00450 0.00955 0.00016 -0.00019 -0.00006 146 3S 0.01331 0.01879 0.00075 0.00064 -0.00019 147 3PX 0.00472 0.00578 0.00019 0.00027 -0.00005 148 3PY 0.00213 0.00727 -0.00020 0.00004 0.00003 149 3PZ 0.00351 0.00398 -0.00001 -0.00010 0.00009 150 4XX 0.00123 0.00194 0.00000 -0.00003 0.00004 151 4YY -0.00057 -0.00083 0.00001 0.00002 -0.00003 152 4ZZ -0.00029 -0.00077 -0.00002 0.00001 0.00002 153 4XY 0.00028 -0.00001 -0.00001 0.00001 0.00001 154 4XZ -0.00017 -0.00043 0.00000 0.00000 -0.00001 155 4YZ -0.00011 0.00034 -0.00002 0.00002 -0.00002 156 14 C 1S 0.00404 0.00123 0.00033 -0.00010 0.00028 157 2S -0.00959 -0.00627 0.00006 -0.00005 -0.00053 158 2PX -0.01376 -0.00729 0.00043 -0.00014 -0.00075 159 2PY 0.00351 -0.00581 0.00031 0.00015 0.00010 160 2PZ 0.00757 -0.00735 0.00093 0.00021 0.00037 161 3S -0.01112 0.00204 0.00016 0.00026 -0.00136 162 3PX -0.00102 0.00572 0.00018 0.00011 -0.00059 163 3PY 0.00611 -0.00093 -0.00008 0.00003 0.00032 164 3PZ 0.01621 0.01248 0.00053 0.00022 0.00041 165 4XX -0.00070 -0.00224 -0.00009 -0.00006 0.00011 166 4YY -0.00003 -0.00014 0.00005 0.00002 -0.00003 167 4ZZ 0.00140 0.00278 0.00003 0.00003 -0.00002 168 4XY 0.00060 0.00056 -0.00001 0.00001 0.00002 169 4XZ -0.00064 0.00052 0.00005 0.00000 -0.00008 170 4YZ -0.00016 0.00042 -0.00004 -0.00004 0.00000 171 15 C 1S 0.01130 0.01642 0.00056 0.00040 -0.00038 172 2S -0.02410 -0.02977 -0.00108 -0.00102 0.00060 173 2PX -0.02418 -0.04828 -0.00268 -0.00205 0.00243 174 2PY -0.00281 -0.00295 -0.00082 -0.00084 0.00090 175 2PZ 0.03742 0.08189 0.00252 0.00194 -0.00236 176 3S -0.07446 -0.08589 -0.00099 -0.00225 -0.00057 177 3PX -0.01950 -0.02557 -0.00127 -0.00115 0.00039 178 3PY -0.02211 -0.02524 -0.00033 -0.00072 -0.00003 179 3PZ 0.01884 0.03791 0.00111 0.00143 -0.00103 180 4XX -0.00104 -0.00206 0.00001 -0.00007 0.00011 181 4YY -0.00273 -0.00232 0.00006 0.00010 -0.00019 182 4ZZ 0.00697 0.00715 0.00002 0.00009 0.00016 183 4XY -0.00241 -0.00310 -0.00008 0.00002 0.00004 184 4XZ -0.00346 0.00007 0.00010 0.00002 -0.00034 185 4YZ 0.00211 0.00409 0.00008 -0.00001 -0.00006 186 16 H 1S -0.00666 -0.01473 -0.00004 0.00053 -0.00021 187 2S -0.02071 -0.03060 -0.00005 0.00090 -0.00061 188 3PX 0.00032 0.00051 0.00001 -0.00004 0.00001 189 3PY 0.00013 0.00030 0.00000 0.00001 0.00001 190 3PZ -0.00042 -0.00074 0.00000 0.00002 -0.00001 191 17 H 1S 0.00354 0.00905 0.00012 -0.00006 -0.00007 192 2S 0.01008 0.02000 0.00028 -0.00004 -0.00004 193 3PX 0.00056 0.00116 0.00003 0.00002 -0.00001 194 3PY 0.00021 0.00021 0.00001 0.00001 0.00000 195 3PZ -0.00001 -0.00005 0.00000 0.00000 0.00001 196 18 H 1S -0.00851 -0.02169 -0.00027 -0.00036 0.00017 197 2S -0.01707 -0.03230 -0.00045 -0.00062 0.00018 198 3PX 0.00003 0.00048 0.00001 0.00001 -0.00001 199 3PY -0.00031 -0.00076 -0.00001 -0.00001 0.00001 200 3PZ -0.00025 -0.00033 -0.00001 -0.00001 0.00001 201 19 H 1S -0.01492 -0.01669 0.00019 0.00041 -0.00071 202 2S -0.01797 -0.01860 0.00042 0.00091 -0.00112 203 3PX -0.00014 -0.00059 -0.00005 -0.00005 0.00006 204 3PY -0.00062 -0.00078 -0.00002 -0.00001 0.00001 205 3PZ 0.00075 0.00143 0.00005 0.00004 -0.00003 206 20 H 1S 0.00433 -0.00348 -0.00021 -0.00001 0.00050 207 2S 0.00203 -0.01106 -0.00060 -0.00021 0.00077 208 3PX -0.00009 -0.00012 0.00002 0.00001 -0.00001 209 3PY -0.00004 -0.00037 0.00000 0.00000 0.00001 210 3PZ 0.00004 -0.00019 0.00002 0.00001 0.00000 211 21 H 1S -0.00267 0.01239 -0.00051 -0.00009 -0.00042 212 2S 0.01464 0.03043 -0.00035 0.00007 -0.00001 213 3PX 0.00054 0.00058 0.00001 0.00001 0.00001 214 3PY -0.00009 0.00003 0.00000 0.00001 -0.00001 215 3PZ -0.00049 -0.00011 -0.00002 -0.00001 -0.00002 216 22 H 1S 0.00162 0.00733 -0.00002 -0.00018 0.00002 217 2S -0.00040 0.00510 -0.00007 -0.00029 0.00002 218 3PX -0.00011 0.00008 0.00000 0.00000 -0.00001 219 3PY -0.00007 0.00005 0.00000 0.00000 0.00000 220 3PZ 0.00002 -0.00004 0.00000 0.00000 0.00000 221 23 H 1S -0.00257 -0.00499 -0.00014 0.00007 0.00006 222 2S -0.00429 -0.01128 -0.00027 -0.00003 0.00022 223 3PX 0.00012 0.00016 0.00000 0.00000 0.00000 224 3PY -0.00005 0.00009 0.00000 -0.00001 0.00000 225 3PZ 0.00003 0.00011 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 C 1S 2.05451 97 2S -0.06344 0.32666 98 2PX 0.00047 0.00000 0.33818 99 2PY -0.00392 0.00609 -0.00051 0.42533 100 2PZ -0.00176 -0.00456 0.00543 -0.00373 0.39951 101 3S -0.16931 0.26143 -0.00968 -0.01479 0.00583 102 3PX 0.00040 -0.00034 0.23160 0.00102 -0.00840 103 3PY 0.00064 -0.01774 0.00149 0.13114 0.01691 104 3PZ 0.00529 0.00168 -0.00443 0.00774 0.12476 105 4XX -0.01071 -0.01600 0.00014 -0.00048 -0.00023 106 4YY -0.01594 -0.00405 0.00028 0.01311 0.00297 107 4ZZ -0.01582 -0.00438 0.00008 -0.01680 -0.00412 108 4XY -0.00003 0.00000 0.01369 0.00016 -0.00198 109 4XZ -0.00036 0.00086 -0.00223 -0.00140 -0.00005 110 4YZ 0.00022 -0.00105 -0.00207 0.00179 -0.01459 111 11 C 1S 0.01993 -0.03845 0.00062 -0.08573 -0.00139 112 2S -0.03845 0.06468 -0.00025 0.17157 0.00772 113 2PX 0.00063 -0.00027 0.31665 0.00087 -0.01957 114 2PY 0.08573 -0.17157 -0.00092 -0.31525 -0.00953 115 2PZ -0.00139 0.00771 -0.01957 0.00951 0.02738 116 3S -0.00040 0.02552 -0.00431 0.13402 -0.01294 117 3PX -0.00026 -0.00004 0.22056 0.00147 -0.01256 118 3PY 0.01145 -0.04100 -0.00258 -0.08867 0.00075 119 3PZ -0.00131 -0.00155 -0.01383 0.01538 0.02710 120 4XX 0.00253 -0.00507 0.00049 -0.00707 0.00107 121 4YY -0.00631 0.01127 -0.00006 0.00460 -0.00088 122 4ZZ 0.00388 -0.00865 0.00008 -0.01423 -0.00043 123 4XY -0.00002 -0.00004 -0.01531 -0.00007 0.00002 124 4XZ 0.00017 -0.00036 0.00004 -0.00064 -0.00003 125 4YZ 0.00010 0.00036 0.00013 -0.00015 -0.01477 126 12 C 1S -0.00348 0.00729 -0.00058 0.01074 -0.00475 127 2S 0.00777 -0.01778 0.00108 -0.03095 0.01453 128 2PX 0.00067 -0.00284 -0.03780 -0.00345 0.00302 129 2PY -0.01185 0.02705 -0.00137 0.03549 -0.00732 130 2PZ 0.01098 -0.03181 0.00242 -0.03591 0.02035 131 3S 0.00968 -0.01795 0.00137 -0.03254 0.03253 132 3PX 0.00125 -0.00150 -0.01960 -0.00417 0.00122 133 3PY -0.00607 0.01258 -0.00223 0.00139 0.00021 134 3PZ 0.00868 -0.01911 0.00587 -0.03895 0.02701 135 4XX 0.00015 -0.00023 0.00195 -0.00170 0.00052 136 4YY -0.00170 0.00389 -0.00037 0.00752 -0.00190 137 4ZZ 0.00055 -0.00160 -0.00182 -0.00178 0.00120 138 4XY 0.00004 -0.00017 -0.00180 -0.00040 0.00037 139 4XZ 0.00008 -0.00013 0.01283 0.00009 -0.00073 140 4YZ 0.00132 -0.00243 0.00024 -0.00693 0.00140 141 13 C 1S -0.00194 0.00371 -0.01473 0.00136 -0.00403 142 2S 0.00376 -0.00590 0.03414 -0.00363 0.00603 143 2PX 0.00407 -0.00526 0.04391 -0.00940 0.00474 144 2PY -0.00382 0.00815 0.00880 -0.00820 -0.01902 145 2PZ 0.00274 -0.00551 0.04290 -0.00940 0.00223 146 3S 0.00495 -0.01366 0.08017 -0.00801 0.02242 147 3PX 0.00246 -0.00346 0.02539 -0.01279 0.00093 148 3PY -0.00190 0.00709 0.02306 -0.00335 -0.01830 149 3PZ -0.00014 -0.00195 0.01373 -0.00040 0.00540 150 4XX 0.00017 -0.00021 0.00169 -0.00173 -0.00021 151 4YY -0.00023 0.00041 0.00216 0.00138 0.00037 152 4ZZ -0.00027 0.00022 -0.00479 -0.00076 -0.00048 153 4XY -0.00017 0.00071 0.00089 0.00070 -0.00060 154 4XZ 0.00033 -0.00063 -0.00055 -0.00114 0.00011 155 4YZ -0.00003 0.00053 0.00169 -0.00073 -0.00082 156 14 C 1S -0.00311 0.00462 -0.00825 -0.00243 -0.00803 157 2S 0.00443 -0.01267 0.02121 0.00502 0.02170 158 2PX 0.00575 -0.01527 -0.00233 0.00340 0.02776 159 2PY -0.00106 0.00355 -0.00250 0.00185 -0.00264 160 2PZ 0.00985 -0.02724 0.00761 0.01065 0.02950 161 3S 0.01409 -0.01934 0.06044 0.00713 0.03313 162 3PX 0.00630 -0.01209 0.00161 -0.00489 0.02996 163 3PY -0.00070 0.00645 -0.02334 -0.00030 -0.01361 164 3PZ 0.00985 -0.01522 -0.00617 0.01046 0.01117 165 4XX 0.00035 -0.00165 0.00175 -0.00021 0.00234 166 4YY 0.00012 -0.00094 0.00284 0.00137 0.00266 167 4ZZ -0.00218 0.00409 -0.00456 -0.00329 -0.00739 168 4XY -0.00022 0.00069 0.00162 -0.00146 -0.00223 169 4XZ -0.00074 0.00185 -0.00306 -0.00227 -0.00573 170 4YZ -0.00035 0.00097 0.00041 -0.00033 -0.00117 171 15 C 1S 0.01243 -0.02415 0.00386 0.02741 0.05725 172 2S -0.01988 0.03801 -0.00981 -0.05874 -0.11594 173 2PX -0.00414 0.01133 0.05052 -0.01081 -0.02190 174 2PY -0.02829 0.05633 -0.00816 -0.05470 -0.11506 175 2PZ -0.06372 0.13393 -0.02230 -0.13930 -0.25868 176 3S -0.01037 0.02528 0.00268 -0.04878 -0.13244 177 3PX -0.00095 0.00298 0.02269 -0.00604 -0.00605 178 3PY -0.01284 0.02656 0.00510 -0.01538 -0.05374 179 3PZ -0.01408 0.03515 -0.00843 -0.07137 -0.10349 180 4XX 0.00265 -0.00595 0.00235 0.00263 0.00801 181 4YY 0.00154 -0.00297 -0.00005 0.01047 0.00296 182 4ZZ -0.00548 0.01009 -0.00200 -0.00873 -0.00320 183 4XY -0.00033 0.00073 0.00446 0.00014 -0.00106 184 4XZ -0.00075 0.00147 0.01091 -0.00101 -0.00194 185 4YZ -0.00450 0.00876 -0.00111 0.00307 -0.01139 186 16 H 1S -0.00766 0.01682 -0.00116 0.02979 -0.00141 187 2S -0.00945 0.02131 -0.00018 0.05494 -0.01075 188 3PX 0.00001 -0.00013 -0.00090 -0.00016 0.00014 189 3PY -0.00010 0.00021 -0.00006 0.00031 -0.00029 190 3PZ 0.00046 -0.00103 0.00002 -0.00155 0.00042 191 17 H 1S 0.01292 -0.02665 -0.00054 -0.04149 -0.02012 192 2S 0.01547 -0.02626 -0.00208 -0.07784 -0.05292 193 3PX 0.00002 0.00002 0.00792 0.00007 -0.00054 194 3PY 0.00103 -0.00198 -0.00013 -0.00574 -0.00149 195 3PZ -0.00050 0.00086 -0.00063 0.00053 -0.00037 196 18 H 1S -0.06425 0.12054 0.01654 -0.14929 0.21453 197 2S -0.02176 0.04107 0.01527 -0.13318 0.20121 198 3PX 0.00046 -0.00068 0.00835 0.00057 -0.00099 199 3PY -0.00342 0.00602 0.00056 0.00279 0.00728 200 3PZ 0.00516 -0.00878 -0.00098 0.00708 -0.00415 201 19 H 1S 0.00912 -0.01879 0.00141 0.03325 0.02090 202 2S 0.00951 -0.01935 0.00473 0.06078 0.03474 203 3PX -0.00009 0.00023 0.00069 -0.00031 -0.00050 204 3PY -0.00028 0.00047 -0.00003 -0.00121 -0.00175 205 3PZ -0.00092 0.00208 -0.00038 -0.00348 -0.00442 206 20 H 1S 0.00344 -0.00911 0.01660 0.00387 0.01159 207 2S 0.00364 -0.00885 -0.00100 -0.00227 0.02136 208 3PX 0.00011 -0.00045 -0.00014 0.00004 0.00082 209 3PY 0.00000 -0.00016 -0.00005 0.00024 0.00049 210 3PZ -0.00026 -0.00013 -0.00079 0.00005 0.00085 211 21 H 1S -0.00762 0.01921 -0.00573 -0.01326 -0.02924 212 2S -0.01013 0.02796 -0.03754 -0.01940 -0.05784 213 3PX 0.00013 -0.00036 0.00032 0.00048 0.00105 214 3PY -0.00015 0.00041 -0.00040 -0.00016 -0.00061 215 3PZ 0.00024 -0.00019 0.00058 0.00024 0.00045 216 22 H 1S -0.00054 0.00065 0.00526 -0.00301 -0.00424 217 2S -0.00106 0.00169 -0.01967 -0.00887 -0.00601 218 3PX 0.00007 -0.00008 0.00064 -0.00030 -0.00013 219 3PY -0.00006 0.00011 0.00027 -0.00020 -0.00023 220 3PZ 0.00003 0.00001 0.00013 -0.00008 0.00008 221 23 H 1S -0.00014 -0.00035 -0.02161 0.00138 0.00042 222 2S -0.00039 -0.00192 -0.05093 0.00237 0.00574 223 3PX 0.00001 0.00007 0.00117 0.00017 0.00000 224 3PY -0.00005 -0.00003 0.00061 -0.00009 -0.00003 225 3PZ 0.00007 -0.00007 0.00034 0.00016 0.00005 101 102 103 104 105 101 3S 0.26037 102 3PX -0.00533 0.16160 103 3PY -0.00876 0.00110 0.05254 104 3PZ -0.01085 -0.00799 0.00724 0.04741 105 4XX -0.01170 0.00021 0.00087 -0.00021 0.00092 106 4YY -0.00463 0.00010 0.00327 0.00101 0.00024 107 4ZZ -0.00191 -0.00008 -0.00410 -0.00123 0.00032 108 4XY -0.00017 0.00979 0.00012 -0.00100 0.00003 109 4XZ 0.00108 -0.00089 -0.00028 -0.00016 -0.00001 110 4YZ -0.00296 -0.00088 -0.00060 -0.00354 0.00011 111 11 C 1S -0.00039 -0.00026 -0.01144 -0.00131 0.00253 112 2S 0.02552 -0.00004 0.04100 -0.00155 -0.00507 113 2PX -0.00433 0.22056 0.00256 -0.01383 0.00049 114 2PY -0.13402 -0.00149 -0.08867 -0.01538 0.00707 115 2PZ -0.01294 -0.01256 -0.00076 0.02709 0.00107 116 3S -0.02169 -0.00360 0.02017 -0.00539 -0.00305 117 3PX -0.00360 0.15466 0.00252 -0.00941 0.00034 118 3PY -0.02017 -0.00253 -0.01638 -0.00596 0.00151 119 3PZ -0.00539 -0.00941 0.00596 0.01488 0.00048 120 4XX -0.00305 0.00034 -0.00151 0.00048 0.00034 121 4YY 0.01092 -0.00001 0.00177 0.00007 -0.00045 122 4ZZ -0.00796 0.00002 -0.00485 -0.00036 0.00037 123 4XY 0.00046 -0.01060 -0.00011 0.00028 0.00000 124 4XZ -0.00084 0.00038 -0.00033 0.00008 0.00001 125 4YZ -0.00209 0.00062 -0.00157 -0.00388 0.00004 126 12 C 1S -0.00537 0.00005 0.00348 0.00638 -0.00020 127 2S -0.01513 0.00107 -0.01564 0.00395 0.00031 128 2PX 0.01574 -0.03628 0.00229 -0.00457 -0.00017 129 2PY 0.08612 -0.00160 0.04624 -0.00364 0.00010 130 2PZ 0.00126 -0.00087 0.00720 -0.01710 -0.00066 131 3S -0.00803 0.00078 -0.01335 0.00822 0.00032 132 3PX 0.00663 -0.01669 0.00053 -0.00241 0.00000 133 3PY 0.03186 -0.00156 0.00872 -0.00146 -0.00001 134 3PZ -0.00422 0.00319 -0.00357 -0.00169 0.00003 135 4XX -0.00145 0.00140 -0.00194 0.00012 0.00008 136 4YY 0.00524 -0.00017 0.00383 -0.00015 -0.00011 137 4ZZ -0.00206 -0.00140 -0.00080 -0.00037 -0.00004 138 4XY -0.00027 -0.00092 -0.00009 0.00025 0.00002 139 4XZ -0.00071 0.00928 0.00026 -0.00050 0.00002 140 4YZ -0.00299 0.00020 -0.00228 0.00149 0.00021 141 13 C 1S 0.00301 -0.01106 0.00038 -0.00061 -0.00038 142 2S -0.01330 0.02535 -0.00474 0.00329 0.00072 143 2PX -0.04951 0.03867 -0.01605 0.01915 0.00053 144 2PY 0.02084 0.00897 -0.00414 -0.01506 -0.00045 145 2PZ -0.02113 0.03630 -0.02003 0.00040 0.00063 146 3S -0.03485 0.05856 -0.01236 0.00866 0.00111 147 3PX -0.02455 0.02167 -0.01075 0.00793 0.00039 148 3PY 0.01560 0.01865 0.00121 -0.01002 -0.00019 149 3PZ -0.00853 0.01188 -0.00681 0.00155 0.00025 150 4XX -0.00131 0.00125 -0.00189 0.00001 0.00001 151 4YY 0.00080 0.00156 0.00126 0.00060 0.00003 152 4ZZ 0.00167 -0.00357 0.00046 -0.00092 -0.00009 153 4XY -0.00025 0.00050 -0.00020 0.00054 0.00001 154 4XZ -0.00182 -0.00014 -0.00067 0.00037 0.00000 155 4YZ 0.00070 0.00120 -0.00124 -0.00068 -0.00003 156 14 C 1S 0.01235 -0.00979 -0.00064 -0.00936 -0.00097 157 2S -0.01367 0.02116 0.00750 0.01302 0.00129 158 2PX 0.00213 0.01055 0.02075 0.00318 0.00015 159 2PY -0.00514 -0.00709 0.00226 0.00591 -0.00004 160 2PZ -0.03107 0.01266 0.03167 0.02171 0.00216 161 3S 0.00486 0.05243 0.01838 0.00852 0.00192 162 3PX 0.00573 0.00815 0.00893 0.00263 0.00041 163 3PY 0.00783 -0.01933 0.00303 -0.00108 -0.00023 164 3PZ -0.00871 0.00088 0.01481 0.00511 0.00117 165 4XX -0.00141 0.00093 0.00167 0.00125 0.00005 166 4YY -0.00203 0.00173 0.00002 0.00099 0.00004 167 4ZZ 0.00460 -0.00310 -0.00274 -0.00331 -0.00021 168 4XY -0.00035 0.00102 -0.00112 -0.00024 0.00001 169 4XZ 0.00200 -0.00139 -0.00055 -0.00203 -0.00010 170 4YZ 0.00103 0.00018 -0.00131 -0.00084 -0.00006 171 15 C 1S 0.02048 0.00061 0.00659 -0.00391 0.00139 172 2S 0.00034 -0.00385 -0.01109 -0.01956 -0.00279 173 2PX -0.00819 0.01113 -0.01159 0.00198 -0.00157 174 2PY 0.09006 -0.00436 0.00506 -0.04062 -0.00204 175 2PZ 0.10669 -0.00461 -0.07914 -0.08636 -0.00515 176 3S -0.04445 -0.00199 -0.01081 -0.00782 -0.00225 177 3PX -0.00541 0.00698 -0.00562 0.00227 -0.00057 178 3PY 0.01393 0.00182 -0.00200 -0.00812 -0.00109 179 3PZ 0.02986 0.00101 -0.03452 -0.03508 -0.00102 180 4XX -0.00240 0.00156 0.00292 0.00207 0.00034 181 4YY -0.00542 -0.00005 0.00218 0.00161 0.00012 182 4ZZ 0.01127 -0.00145 -0.00394 -0.00224 -0.00043 183 4XY -0.00001 0.00231 -0.00012 -0.00009 -0.00007 184 4XZ 0.00129 0.00846 -0.00048 -0.00121 -0.00003 185 4YZ 0.00738 -0.00034 -0.00059 -0.00393 -0.00038 186 16 H 1S 0.05385 -0.00099 0.03085 -0.00020 -0.00009 187 2S 0.04941 -0.00018 0.03977 -0.00005 -0.00028 188 3PX 0.00020 -0.00083 -0.00001 -0.00008 0.00000 189 3PY -0.00111 -0.00001 -0.00051 -0.00001 -0.00002 190 3PZ -0.00048 -0.00004 -0.00014 -0.00024 0.00001 191 17 H 1S -0.04554 0.00112 -0.02090 -0.00189 0.00094 192 2S -0.04208 0.00095 -0.03480 -0.01094 0.00146 193 3PX 0.00004 0.00556 0.00011 -0.00039 0.00001 194 3PY -0.00071 -0.00010 -0.00151 -0.00081 0.00010 195 3PZ 0.00152 -0.00044 0.00037 0.00006 0.00002 196 18 H 1S 0.11335 0.00387 -0.04122 0.06318 -0.00598 197 2S 0.05047 0.00334 -0.02874 0.05687 -0.00248 198 3PX -0.00095 0.00577 0.00021 -0.00041 0.00004 199 3PY 0.00496 0.00018 0.00083 0.00242 -0.00028 200 3PZ -0.00758 -0.00053 0.00254 -0.00121 0.00041 201 19 H 1S -0.06177 0.00130 -0.00281 0.01863 0.00015 202 2S -0.06024 0.00370 0.00342 0.02239 0.00048 203 3PX -0.00003 0.00003 -0.00024 -0.00001 -0.00003 204 3PY -0.00165 0.00006 -0.00071 0.00015 -0.00006 205 3PZ 0.00173 -0.00010 -0.00169 -0.00150 -0.00008 206 20 H 1S -0.01851 0.01014 0.00361 0.01256 0.00117 207 2S -0.01898 -0.00541 0.00190 0.01581 0.00080 208 3PX -0.00062 0.00020 0.00037 0.00057 0.00005 209 3PY -0.00048 -0.00017 0.00015 0.00046 0.00002 210 3PZ 0.00009 -0.00045 0.00053 0.00024 0.00000 211 21 H 1S 0.02243 -0.00390 -0.02342 -0.01692 -0.00111 212 2S 0.03271 -0.02529 -0.02939 -0.02846 -0.00156 213 3PX 0.00013 0.00044 0.00040 0.00009 0.00001 214 3PY 0.00032 -0.00035 -0.00032 -0.00018 -0.00002 215 3PZ -0.00018 0.00053 -0.00021 0.00014 0.00002 216 22 H 1S 0.01783 0.00309 -0.00289 -0.01226 0.00008 217 2S 0.01780 -0.01465 -0.00561 -0.01115 -0.00008 218 3PX -0.00004 0.00059 -0.00034 -0.00021 0.00002 219 3PY 0.00007 0.00030 -0.00007 -0.00010 -0.00001 220 3PZ -0.00076 0.00023 -0.00035 0.00032 0.00000 221 23 H 1S 0.01175 -0.01776 0.01179 -0.00228 -0.00019 222 2S 0.01352 -0.03851 0.01477 -0.00131 -0.00035 223 3PX -0.00067 0.00095 -0.00010 0.00034 0.00001 224 3PY -0.00012 0.00055 -0.00015 -0.00004 0.00001 225 3PZ 0.00021 0.00022 0.00024 -0.00006 0.00001 106 107 108 109 110 106 4YY 0.00099 107 4ZZ -0.00055 0.00121 108 4XY 0.00000 0.00000 0.00073 109 4XZ -0.00008 0.00003 0.00008 0.00030 110 4YZ 0.00006 0.00003 0.00004 -0.00002 0.00137 111 11 C 1S -0.00631 0.00388 0.00002 0.00017 -0.00010 112 2S 0.01127 -0.00865 0.00005 -0.00036 -0.00036 113 2PX -0.00006 0.00009 0.01531 0.00004 -0.00013 114 2PY -0.00460 0.01423 -0.00007 0.00064 -0.00015 115 2PZ -0.00088 -0.00043 -0.00002 -0.00003 0.01477 116 3S 0.01092 -0.00796 -0.00045 -0.00084 0.00209 117 3PX -0.00001 0.00002 0.01060 0.00039 -0.00062 118 3PY -0.00177 0.00485 -0.00012 0.00033 -0.00158 119 3PZ 0.00007 -0.00036 -0.00028 0.00008 0.00388 120 4XX -0.00045 0.00037 0.00000 0.00001 -0.00004 121 4YY -0.00022 -0.00022 0.00002 0.00002 0.00012 122 4ZZ -0.00022 0.00065 0.00000 0.00001 -0.00017 123 4XY -0.00002 0.00000 -0.00060 0.00009 0.00012 124 4XZ 0.00002 0.00001 -0.00009 0.00003 0.00000 125 4YZ -0.00012 0.00017 0.00012 0.00000 0.00108 126 12 C 1S -0.00082 -0.00034 0.00013 -0.00001 0.00200 127 2S 0.00139 0.00028 -0.00036 -0.00013 -0.00408 128 2PX 0.00019 0.00039 0.00199 0.00039 -0.00098 129 2PY -0.00308 -0.00056 0.00041 0.00001 0.00597 130 2PZ 0.00336 0.00138 -0.00093 0.00019 -0.01115 131 3S 0.00076 0.00084 0.00026 0.00030 -0.00598 132 3PX 0.00007 0.00012 0.00099 0.00086 -0.00026 133 3PY -0.00084 -0.00082 -0.00029 -0.00023 0.00318 134 3PZ 0.00073 0.00127 -0.00036 0.00023 -0.00520 135 4XX -0.00012 0.00003 0.00010 0.00001 0.00028 136 4YY -0.00008 -0.00026 0.00000 -0.00001 0.00023 137 4ZZ 0.00030 0.00001 -0.00010 -0.00001 -0.00021 138 4XY -0.00003 0.00000 -0.00022 0.00005 0.00004 139 4XZ 0.00004 -0.00001 0.00052 0.00001 -0.00009 140 4YZ -0.00033 0.00029 0.00004 0.00001 0.00039 141 13 C 1S -0.00018 0.00003 -0.00028 -0.00014 -0.00006 142 2S 0.00041 -0.00011 0.00077 0.00016 0.00063 143 2PX -0.00002 -0.00033 -0.00002 0.00019 0.00091 144 2PY -0.00130 0.00175 0.00122 -0.00005 0.00012 145 2PZ -0.00058 0.00005 0.00042 0.00056 0.00114 146 3S 0.00181 -0.00148 0.00258 0.00031 0.00135 147 3PX -0.00015 -0.00006 0.00010 0.00009 0.00116 148 3PY -0.00154 0.00144 0.00164 0.00038 0.00031 149 3PZ -0.00023 -0.00010 -0.00031 0.00019 0.00028 150 4XX -0.00005 0.00005 0.00009 -0.00002 0.00010 151 4YY -0.00006 -0.00004 0.00010 0.00004 0.00010 152 4ZZ 0.00007 0.00005 -0.00018 -0.00004 -0.00028 153 4XY 0.00005 -0.00017 -0.00011 -0.00017 0.00020 154 4XZ 0.00007 0.00000 -0.00013 0.00000 -0.00021 155 4YZ 0.00003 -0.00005 -0.00003 -0.00011 0.00012 156 14 C 1S 0.00019 -0.00084 -0.00097 -0.00091 0.00045 157 2S -0.00098 0.00092 0.00185 0.00218 -0.00108 158 2PX -0.00175 0.00434 0.00351 0.00622 -0.00209 159 2PY 0.00063 -0.00138 -0.00179 -0.00094 0.00120 160 2PZ -0.00214 0.00186 0.00277 0.00457 -0.00154 161 3S -0.00223 0.00053 0.00410 0.00311 -0.00187 162 3PX -0.00096 0.00153 0.00190 0.00325 -0.00195 163 3PY -0.00038 -0.00007 -0.00169 -0.00049 0.00135 164 3PZ -0.00084 0.00010 0.00107 0.00230 -0.00045 165 4XX -0.00017 0.00036 0.00007 0.00000 -0.00017 166 4YY 0.00028 -0.00026 0.00005 -0.00006 0.00006 167 4ZZ -0.00006 -0.00001 -0.00019 -0.00011 0.00027 168 4XY -0.00013 -0.00001 -0.00009 -0.00016 -0.00003 169 4XZ -0.00017 0.00026 0.00006 0.00027 0.00022 170 4YZ -0.00003 0.00000 -0.00011 -0.00013 0.00000 171 15 C 1S 0.00141 -0.00439 -0.00037 -0.00042 -0.00451 172 2S -0.00296 0.00875 0.00060 0.00097 0.00810 173 2PX -0.00005 0.00171 -0.00474 -0.01002 0.00113 174 2PY -0.01124 0.00941 -0.00008 0.00101 -0.00327 175 2PZ -0.00489 0.00126 0.00107 0.00116 0.01133 176 3S -0.00243 0.00973 0.00032 -0.00008 0.00915 177 3PX -0.00011 0.00061 -0.00219 -0.00401 0.00023 178 3PY -0.00399 0.00389 -0.00003 -0.00007 -0.00089 179 3PZ -0.00238 0.00082 0.00076 0.00082 0.00525 180 4XX -0.00012 0.00002 0.00006 -0.00002 -0.00051 181 4YY 0.00074 -0.00078 -0.00001 -0.00007 0.00014 182 4ZZ -0.00048 0.00019 -0.00010 0.00003 -0.00010 183 4XY 0.00000 0.00006 0.00002 -0.00036 0.00000 184 4XZ -0.00003 -0.00003 0.00068 0.00025 0.00000 185 4YZ -0.00002 -0.00026 0.00003 0.00003 0.00039 186 16 H 1S -0.00113 -0.00096 0.00013 -0.00004 0.00202 187 2S -0.00096 -0.00140 0.00031 0.00003 0.00247 188 3PX 0.00001 0.00001 0.00002 0.00001 -0.00003 189 3PY 0.00001 -0.00001 0.00000 0.00000 0.00003 190 3PZ 0.00004 0.00007 -0.00002 0.00000 -0.00020 191 17 H 1S 0.00198 0.00177 0.00067 0.00010 0.00890 192 2S -0.00098 0.00355 0.00069 0.00017 0.00951 193 3PX -0.00002 0.00000 0.00038 0.00001 -0.00005 194 3PY -0.00024 0.00027 -0.00002 0.00001 -0.00024 195 3PZ -0.00022 0.00001 -0.00004 0.00000 -0.00014 196 18 H 1S -0.00452 0.00289 -0.00068 0.00077 -0.01072 197 2S -0.00347 0.00373 -0.00070 0.00059 -0.01142 198 3PX 0.00002 0.00000 0.00035 -0.00004 -0.00001 199 3PY 0.00007 -0.00024 -0.00001 0.00000 -0.00025 200 3PZ 0.00026 -0.00014 -0.00001 -0.00004 0.00021 201 19 H 1S 0.00686 -0.00375 0.00025 -0.00043 0.00561 202 2S 0.00726 -0.00599 0.00021 -0.00060 0.00353 203 3PX -0.00002 0.00004 -0.00010 -0.00018 0.00002 204 3PY 0.00011 0.00010 0.00002 0.00000 0.00034 205 3PZ -0.00012 0.00007 0.00001 0.00002 0.00018 206 20 H 1S -0.00045 -0.00066 0.00001 -0.00107 -0.00067 207 2S -0.00038 -0.00020 -0.00136 -0.00184 -0.00122 208 3PX -0.00005 0.00003 0.00006 0.00011 -0.00005 209 3PY 0.00001 -0.00004 -0.00004 -0.00003 0.00000 210 3PZ -0.00001 0.00004 0.00002 0.00011 -0.00003 211 21 H 1S 0.00036 -0.00042 -0.00100 -0.00176 0.00109 212 2S 0.00010 -0.00058 -0.00227 -0.00172 0.00255 213 3PX 0.00000 0.00004 0.00008 0.00011 -0.00006 214 3PY 0.00003 -0.00004 -0.00005 -0.00004 0.00004 215 3PZ 0.00000 0.00000 0.00002 0.00000 -0.00002 216 22 H 1S -0.00043 0.00072 0.00096 0.00032 0.00038 217 2S -0.00073 0.00108 0.00019 0.00035 0.00074 218 3PX -0.00001 0.00002 0.00000 0.00001 0.00003 219 3PY -0.00002 0.00003 0.00002 0.00001 -0.00002 220 3PZ 0.00000 -0.00002 -0.00004 -0.00001 0.00004 221 23 H 1S 0.00029 0.00054 -0.00008 -0.00005 -0.00145 222 2S 0.00024 0.00071 -0.00151 0.00009 -0.00284 223 3PX 0.00000 -0.00002 0.00001 0.00000 0.00004 224 3PY -0.00004 0.00003 0.00004 0.00002 0.00001 225 3PZ 0.00000 0.00002 0.00003 0.00000 0.00000 111 112 113 114 115 111 11 C 1S 2.05451 112 2S -0.06344 0.32666 113 2PX 0.00047 0.00000 0.33819 114 2PY 0.00392 -0.00609 0.00052 0.42533 115 2PZ -0.00176 -0.00456 0.00543 0.00373 0.39951 116 3S -0.16931 0.26143 -0.00968 0.01479 0.00582 117 3PX 0.00040 -0.00034 0.23160 -0.00102 -0.00840 118 3PY -0.00064 0.01773 -0.00150 0.13114 -0.01690 119 3PZ 0.00529 0.00168 -0.00443 -0.00774 0.12476 120 4XX -0.01071 -0.01600 0.00013 0.00048 -0.00022 121 4YY -0.01594 -0.00405 0.00028 -0.01311 0.00297 122 4ZZ -0.01582 -0.00438 0.00008 0.01680 -0.00411 123 4XY 0.00003 0.00000 -0.01369 0.00016 0.00198 124 4XZ -0.00036 0.00086 -0.00223 0.00140 -0.00005 125 4YZ -0.00022 0.00105 0.00207 0.00179 0.01459 126 12 C 1S 0.01243 -0.02415 0.00386 -0.02741 0.05725 127 2S -0.01988 0.03800 -0.00981 0.05874 -0.11593 128 2PX -0.00413 0.01133 0.05052 0.01080 -0.02189 129 2PY 0.02829 -0.05634 0.00816 -0.05472 0.11507 130 2PZ -0.06372 0.13393 -0.02229 0.13931 -0.25867 131 3S -0.01037 0.02528 0.00268 0.04879 -0.13244 132 3PX -0.00095 0.00298 0.02269 0.00604 -0.00604 133 3PY 0.01284 -0.02656 -0.00510 -0.01539 0.05374 134 3PZ -0.01408 0.03515 -0.00843 0.07137 -0.10348 135 4XX 0.00265 -0.00595 0.00235 -0.00263 0.00801 136 4YY 0.00154 -0.00296 -0.00005 -0.01047 0.00296 137 4ZZ -0.00548 0.01009 -0.00200 0.00873 -0.00320 138 4XY 0.00033 -0.00073 -0.00446 0.00014 0.00106 139 4XZ -0.00075 0.00147 0.01091 0.00101 -0.00194 140 4YZ 0.00450 -0.00876 0.00110 0.00306 0.01139 141 13 C 1S -0.00311 0.00462 -0.00825 0.00243 -0.00803 142 2S 0.00443 -0.01267 0.02121 -0.00502 0.02170 143 2PX 0.00575 -0.01527 -0.00233 -0.00340 0.02776 144 2PY 0.00106 -0.00355 0.00250 0.00185 0.00263 145 2PZ 0.00985 -0.02724 0.00760 -0.01065 0.02950 146 3S 0.01408 -0.01934 0.06044 -0.00713 0.03313 147 3PX 0.00630 -0.01209 0.00161 0.00489 0.02996 148 3PY 0.00070 -0.00644 0.02334 -0.00030 0.01361 149 3PZ 0.00985 -0.01522 -0.00617 -0.01046 0.01117 150 4XX 0.00035 -0.00165 0.00175 0.00020 0.00234 151 4YY 0.00012 -0.00094 0.00284 -0.00137 0.00266 152 4ZZ -0.00218 0.00409 -0.00456 0.00329 -0.00739 153 4XY 0.00022 -0.00069 -0.00162 -0.00146 0.00223 154 4XZ -0.00074 0.00185 -0.00306 0.00227 -0.00573 155 4YZ 0.00035 -0.00097 -0.00041 -0.00033 0.00117 156 14 C 1S -0.00194 0.00371 -0.01473 -0.00135 -0.00403 157 2S 0.00376 -0.00590 0.03414 0.00362 0.00603 158 2PX 0.00407 -0.00526 0.04392 0.00939 0.00474 159 2PY 0.00382 -0.00815 -0.00880 -0.00821 0.01902 160 2PZ 0.00274 -0.00551 0.04290 0.00940 0.00223 161 3S 0.00495 -0.01365 0.08018 0.00800 0.02242 162 3PX 0.00246 -0.00346 0.02539 0.01279 0.00093 163 3PY 0.00190 -0.00709 -0.02306 -0.00335 0.01830 164 3PZ -0.00014 -0.00195 0.01373 0.00040 0.00540 165 4XX 0.00017 -0.00021 0.00169 0.00173 -0.00021 166 4YY -0.00023 0.00041 0.00216 -0.00138 0.00037 167 4ZZ -0.00027 0.00022 -0.00479 0.00077 -0.00048 168 4XY 0.00017 -0.00071 -0.00089 0.00070 0.00060 169 4XZ 0.00033 -0.00063 -0.00055 0.00114 0.00011 170 4YZ 0.00003 -0.00053 -0.00169 -0.00073 0.00082 171 15 C 1S -0.00348 0.00729 -0.00058 -0.01074 -0.00475 172 2S 0.00777 -0.01778 0.00108 0.03095 0.01453 173 2PX 0.00067 -0.00285 -0.03780 0.00345 0.00302 174 2PY 0.01185 -0.02705 0.00138 0.03549 0.00732 175 2PZ 0.01098 -0.03181 0.00242 0.03591 0.02035 176 3S 0.00968 -0.01795 0.00136 0.03254 0.03253 177 3PX 0.00125 -0.00150 -0.01961 0.00417 0.00122 178 3PY 0.00607 -0.01258 0.00223 0.00139 -0.00022 179 3PZ 0.00868 -0.01911 0.00587 0.03894 0.02701 180 4XX 0.00015 -0.00023 0.00195 0.00170 0.00052 181 4YY -0.00170 0.00389 -0.00037 -0.00751 -0.00190 182 4ZZ 0.00055 -0.00160 -0.00182 0.00178 0.00120 183 4XY -0.00004 0.00017 0.00180 -0.00040 -0.00037 184 4XZ 0.00008 -0.00013 0.01283 -0.00009 -0.00073 185 4YZ -0.00132 0.00243 -0.00024 -0.00693 -0.00140 186 16 H 1S 0.00912 -0.01879 0.00141 -0.03325 0.02090 187 2S 0.00951 -0.01935 0.00472 -0.06078 0.03474 188 3PX -0.00009 0.00023 0.00069 0.00031 -0.00050 189 3PY 0.00028 -0.00047 0.00003 -0.00121 0.00175 190 3PZ -0.00092 0.00208 -0.00038 0.00348 -0.00442 191 17 H 1S -0.06425 0.12054 0.01655 0.14928 0.21454 192 2S -0.02176 0.04107 0.01528 0.13317 0.20122 193 3PX 0.00046 -0.00069 0.00835 -0.00057 -0.00099 194 3PY 0.00342 -0.00602 -0.00056 0.00279 -0.00728 195 3PZ 0.00516 -0.00878 -0.00098 -0.00708 -0.00415 196 18 H 1S 0.01292 -0.02665 -0.00053 0.04149 -0.02011 197 2S 0.01547 -0.02626 -0.00207 0.07785 -0.05292 198 3PX 0.00002 0.00002 0.00792 -0.00007 -0.00054 199 3PY -0.00103 0.00198 0.00013 -0.00574 0.00149 200 3PZ -0.00050 0.00086 -0.00063 -0.00053 -0.00037 201 19 H 1S -0.00766 0.01682 -0.00117 -0.02979 -0.00141 202 2S -0.00945 0.02131 -0.00019 -0.05494 -0.01076 203 3PX 0.00001 -0.00013 -0.00090 0.00016 0.00014 204 3PY 0.00010 -0.00021 0.00006 0.00031 0.00029 205 3PZ 0.00046 -0.00103 0.00002 0.00155 0.00042 206 20 H 1S -0.00054 0.00065 0.00526 0.00301 -0.00424 207 2S -0.00106 0.00168 -0.01967 0.00887 -0.00601 208 3PX 0.00007 -0.00008 0.00064 0.00030 -0.00013 209 3PY 0.00006 -0.00011 -0.00027 -0.00020 0.00023 210 3PZ 0.00003 0.00001 0.00013 0.00008 0.00008 211 21 H 1S -0.00014 -0.00035 -0.02161 -0.00138 0.00042 212 2S -0.00039 -0.00192 -0.05093 -0.00236 0.00574 213 3PX 0.00001 0.00007 0.00117 -0.00017 0.00000 214 3PY 0.00005 0.00003 -0.00061 -0.00009 0.00003 215 3PZ 0.00007 -0.00007 0.00034 -0.00016 0.00005 216 22 H 1S 0.00344 -0.00911 0.01660 -0.00387 0.01159 217 2S 0.00364 -0.00885 -0.00100 0.00227 0.02136 218 3PX 0.00011 -0.00045 -0.00014 -0.00004 0.00082 219 3PY 0.00000 0.00016 0.00005 0.00024 -0.00049 220 3PZ -0.00026 -0.00013 -0.00079 -0.00005 0.00085 221 23 H 1S -0.00762 0.01921 -0.00573 0.01327 -0.02924 222 2S -0.01013 0.02796 -0.03754 0.01941 -0.05784 223 3PX 0.00013 -0.00036 0.00032 -0.00048 0.00105 224 3PY 0.00015 -0.00041 0.00040 -0.00016 0.00061 225 3PZ 0.00024 -0.00019 0.00058 -0.00024 0.00045 116 117 118 119 120 116 3S 0.26038 117 3PX -0.00533 0.16161 118 3PY 0.00876 -0.00110 0.05254 119 3PZ -0.01085 -0.00799 -0.00724 0.04741 120 4XX -0.01170 0.00021 -0.00087 -0.00021 0.00092 121 4YY -0.00463 0.00011 -0.00327 0.00101 0.00024 122 4ZZ -0.00191 -0.00008 0.00409 -0.00123 0.00032 123 4XY 0.00017 -0.00979 0.00012 0.00100 -0.00003 124 4XZ 0.00108 -0.00089 0.00028 -0.00016 -0.00001 125 4YZ 0.00296 0.00088 -0.00060 0.00354 -0.00011 126 12 C 1S 0.02048 0.00061 -0.00659 -0.00391 0.00139 127 2S 0.00034 -0.00385 0.01109 -0.01956 -0.00279 128 2PX -0.00820 0.01113 0.01159 0.00198 -0.00157 129 2PY -0.09007 0.00436 0.00505 0.04063 0.00204 130 2PZ 0.10669 -0.00461 0.07915 -0.08636 -0.00515 131 3S -0.04444 -0.00199 0.01081 -0.00782 -0.00225 132 3PX -0.00541 0.00698 0.00561 0.00226 -0.00057 133 3PY -0.01394 -0.00183 -0.00201 0.00813 0.00109 134 3PZ 0.02985 0.00101 0.03452 -0.03508 -0.00102 135 4XX -0.00240 0.00156 -0.00292 0.00207 0.00034 136 4YY -0.00542 -0.00005 -0.00218 0.00161 0.00012 137 4ZZ 0.01127 -0.00145 0.00394 -0.00224 -0.00043 138 4XY 0.00001 -0.00232 -0.00012 0.00009 0.00007 139 4XZ 0.00129 0.00846 0.00048 -0.00121 -0.00003 140 4YZ -0.00739 0.00034 -0.00059 0.00393 0.00038 141 13 C 1S 0.01235 -0.00979 0.00064 -0.00936 -0.00097 142 2S -0.01367 0.02116 -0.00750 0.01302 0.00129 143 2PX 0.00213 0.01055 -0.02075 0.00318 0.00015 144 2PY 0.00514 0.00709 0.00226 -0.00591 0.00004 145 2PZ -0.03107 0.01266 -0.03167 0.02171 0.00216 146 3S 0.00486 0.05243 -0.01838 0.00852 0.00192 147 3PX 0.00573 0.00816 -0.00892 0.00263 0.00041 148 3PY -0.00783 0.01933 0.00303 0.00108 0.00023 149 3PZ -0.00871 0.00088 -0.01481 0.00510 0.00117 150 4XX -0.00141 0.00093 -0.00167 0.00125 0.00005 151 4YY -0.00203 0.00173 -0.00002 0.00099 0.00004 152 4ZZ 0.00460 -0.00310 0.00274 -0.00331 -0.00021 153 4XY 0.00035 -0.00102 -0.00112 0.00024 -0.00001 154 4XZ 0.00200 -0.00139 0.00055 -0.00203 -0.00010 155 4YZ -0.00103 -0.00018 -0.00131 0.00084 0.00006 156 14 C 1S 0.00301 -0.01106 -0.00038 -0.00061 -0.00038 157 2S -0.01330 0.02535 0.00474 0.00329 0.00072 158 2PX -0.04952 0.03867 0.01604 0.01916 0.00053 159 2PY -0.02084 -0.00898 -0.00414 0.01506 0.00045 160 2PZ -0.02113 0.03630 0.02003 0.00040 0.00063 161 3S -0.03486 0.05857 0.01235 0.00866 0.00111 162 3PX -0.02455 0.02167 0.01075 0.00793 0.00039 163 3PY -0.01560 -0.01865 0.00121 0.01002 0.00019 164 3PZ -0.00853 0.01188 0.00681 0.00156 0.00025 165 4XX -0.00131 0.00125 0.00189 0.00001 0.00001 166 4YY 0.00079 0.00156 -0.00126 0.00060 0.00003 167 4ZZ 0.00167 -0.00357 -0.00046 -0.00092 -0.00009 168 4XY 0.00025 -0.00050 -0.00020 -0.00054 -0.00001 169 4XZ -0.00183 -0.00014 0.00067 0.00037 0.00000 170 4YZ -0.00070 -0.00120 -0.00124 0.00068 0.00003 171 15 C 1S -0.00538 0.00005 -0.00348 0.00638 -0.00020 172 2S -0.01512 0.00107 0.01564 0.00395 0.00031 173 2PX 0.01573 -0.03628 -0.00228 -0.00457 -0.00017 174 2PY -0.08612 0.00160 0.04624 0.00364 -0.00010 175 2PZ 0.00126 -0.00087 -0.00719 -0.01710 -0.00065 176 3S -0.00803 0.00077 0.01335 0.00822 0.00032 177 3PX 0.00663 -0.01669 -0.00053 -0.00241 0.00000 178 3PY -0.03186 0.00156 0.00872 0.00146 0.00001 179 3PZ -0.00422 0.00319 0.00357 -0.00169 0.00003 180 4XX -0.00145 0.00140 0.00194 0.00012 0.00008 181 4YY 0.00524 -0.00017 -0.00383 -0.00015 -0.00011 182 4ZZ -0.00206 -0.00140 0.00080 -0.00037 -0.00004 183 4XY 0.00027 0.00092 -0.00009 -0.00025 -0.00002 184 4XZ -0.00071 0.00928 -0.00026 -0.00050 0.00002 185 4YZ 0.00299 -0.00020 -0.00228 -0.00149 -0.00021 186 16 H 1S -0.06177 0.00130 0.00281 0.01863 0.00015 187 2S -0.06024 0.00370 -0.00342 0.02239 0.00048 188 3PX -0.00003 0.00003 0.00024 -0.00001 -0.00003 189 3PY 0.00165 -0.00006 -0.00071 -0.00015 0.00006 190 3PZ 0.00173 -0.00010 0.00169 -0.00150 -0.00008 191 17 H 1S 0.11335 0.00387 0.04121 0.06318 -0.00598 192 2S 0.05047 0.00334 0.02874 0.05687 -0.00248 193 3PX -0.00095 0.00577 -0.00021 -0.00041 0.00004 194 3PY -0.00496 -0.00018 0.00083 -0.00242 0.00028 195 3PZ -0.00758 -0.00054 -0.00254 -0.00121 0.00041 196 18 H 1S -0.04554 0.00112 0.02090 -0.00189 0.00094 197 2S -0.04208 0.00095 0.03480 -0.01094 0.00146 198 3PX 0.00004 0.00556 -0.00011 -0.00039 0.00001 199 3PY 0.00071 0.00009 -0.00151 0.00081 -0.00010 200 3PZ 0.00152 -0.00044 -0.00037 0.00006 0.00002 201 19 H 1S 0.05385 -0.00100 -0.03085 -0.00020 -0.00009 202 2S 0.04941 -0.00019 -0.03977 -0.00005 -0.00028 203 3PX 0.00020 -0.00083 0.00001 -0.00008 0.00000 204 3PY 0.00111 0.00001 -0.00051 0.00001 0.00002 205 3PZ -0.00048 -0.00004 0.00014 -0.00024 0.00001 206 20 H 1S 0.01783 0.00309 0.00289 -0.01226 0.00008 207 2S 0.01780 -0.01465 0.00561 -0.01115 -0.00008 208 3PX -0.00004 0.00059 0.00034 -0.00021 0.00002 209 3PY -0.00007 -0.00030 -0.00007 0.00010 0.00001 210 3PZ -0.00076 0.00023 0.00035 0.00032 0.00000 211 21 H 1S 0.01175 -0.01776 -0.01179 -0.00229 -0.00019 212 2S 0.01352 -0.03851 -0.01476 -0.00131 -0.00035 213 3PX -0.00067 0.00095 0.00009 0.00034 0.00001 214 3PY 0.00012 -0.00055 -0.00015 0.00004 -0.00001 215 3PZ 0.00021 0.00022 -0.00024 -0.00006 0.00001 216 22 H 1S -0.01851 0.01014 -0.00361 0.01256 0.00117 217 2S -0.01898 -0.00541 -0.00190 0.01581 0.00080 218 3PX -0.00062 0.00020 -0.00037 0.00057 0.00005 219 3PY 0.00048 0.00017 0.00015 -0.00046 -0.00002 220 3PZ 0.00009 -0.00045 -0.00053 0.00024 0.00000 221 23 H 1S 0.02243 -0.00390 0.02342 -0.01692 -0.00111 222 2S 0.03271 -0.02529 0.02939 -0.02846 -0.00156 223 3PX 0.00013 0.00044 -0.00040 0.00009 0.00001 224 3PY -0.00032 0.00035 -0.00032 0.00018 0.00002 225 3PZ -0.00018 0.00053 0.00021 0.00014 0.00002 121 122 123 124 125 121 4YY 0.00099 122 4ZZ -0.00055 0.00121 123 4XY 0.00000 0.00000 0.00073 124 4XZ -0.00008 0.00003 -0.00008 0.00030 125 4YZ -0.00006 -0.00003 0.00004 0.00002 0.00137 126 12 C 1S 0.00141 -0.00439 0.00037 -0.00042 0.00451 127 2S -0.00296 0.00875 -0.00060 0.00097 -0.00810 128 2PX -0.00005 0.00171 0.00474 -0.01002 -0.00113 129 2PY 0.01124 -0.00941 -0.00008 -0.00101 -0.00327 130 2PZ -0.00488 0.00126 -0.00107 0.00116 -0.01133 131 3S -0.00243 0.00973 -0.00033 -0.00008 -0.00915 132 3PX -0.00011 0.00061 0.00219 -0.00401 -0.00023 133 3PY 0.00399 -0.00389 -0.00003 0.00007 -0.00089 134 3PZ -0.00238 0.00082 -0.00076 0.00082 -0.00525 135 4XX -0.00012 0.00002 -0.00006 -0.00002 0.00051 136 4YY 0.00074 -0.00078 0.00001 -0.00007 -0.00014 137 4ZZ -0.00048 0.00019 0.00010 0.00003 0.00010 138 4XY 0.00000 -0.00006 0.00002 0.00036 0.00000 139 4XZ -0.00003 -0.00003 -0.00068 0.00025 0.00000 140 4YZ 0.00002 0.00026 0.00003 -0.00003 0.00039 141 13 C 1S 0.00019 -0.00084 0.00097 -0.00091 -0.00045 142 2S -0.00098 0.00092 -0.00185 0.00218 0.00108 143 2PX -0.00175 0.00434 -0.00351 0.00622 0.00208 144 2PY -0.00063 0.00138 -0.00179 0.00094 0.00120 145 2PZ -0.00214 0.00186 -0.00277 0.00457 0.00154 146 3S -0.00223 0.00053 -0.00410 0.00311 0.00187 147 3PX -0.00096 0.00153 -0.00190 0.00325 0.00195 148 3PY 0.00038 0.00007 -0.00169 0.00049 0.00135 149 3PZ -0.00084 0.00010 -0.00107 0.00230 0.00045 150 4XX -0.00017 0.00036 -0.00007 0.00000 0.00017 151 4YY 0.00028 -0.00026 -0.00005 -0.00006 -0.00006 152 4ZZ -0.00006 -0.00001 0.00019 -0.00011 -0.00027 153 4XY 0.00013 0.00001 -0.00009 0.00016 -0.00003 154 4XZ -0.00017 0.00026 -0.00006 0.00027 -0.00022 155 4YZ 0.00003 0.00000 -0.00011 0.00013 0.00000 156 14 C 1S -0.00018 0.00003 0.00028 -0.00014 0.00006 157 2S 0.00041 -0.00011 -0.00077 0.00016 -0.00063 158 2PX -0.00002 -0.00033 0.00002 0.00019 -0.00091 159 2PY 0.00130 -0.00175 0.00122 0.00005 0.00012 160 2PZ -0.00058 0.00005 -0.00042 0.00056 -0.00114 161 3S 0.00181 -0.00148 -0.00258 0.00031 -0.00134 162 3PX -0.00015 -0.00006 -0.00010 0.00009 -0.00116 163 3PY 0.00154 -0.00144 0.00164 -0.00038 0.00031 164 3PZ -0.00023 -0.00010 0.00031 0.00019 -0.00028 165 4XX -0.00005 0.00005 -0.00009 -0.00002 -0.00010 166 4YY -0.00006 -0.00004 -0.00010 0.00004 -0.00010 167 4ZZ 0.00007 0.00005 0.00018 -0.00004 0.00028 168 4XY -0.00005 0.00017 -0.00011 0.00017 0.00020 169 4XZ 0.00007 0.00000 0.00013 0.00000 0.00021 170 4YZ -0.00003 0.00005 -0.00003 0.00011 0.00012 171 15 C 1S -0.00082 -0.00034 -0.00013 -0.00001 -0.00200 172 2S 0.00139 0.00028 0.00036 -0.00013 0.00408 173 2PX 0.00019 0.00039 -0.00199 0.00039 0.00098 174 2PY 0.00308 0.00056 0.00041 -0.00001 0.00597 175 2PZ 0.00336 0.00138 0.00093 0.00019 0.01115 176 3S 0.00076 0.00084 -0.00026 0.00030 0.00598 177 3PX 0.00007 0.00012 -0.00099 0.00086 0.00026 178 3PY 0.00084 0.00082 -0.00029 0.00023 0.00318 179 3PZ 0.00073 0.00127 0.00036 0.00023 0.00520 180 4XX -0.00012 0.00003 -0.00010 0.00001 -0.00028 181 4YY -0.00008 -0.00026 0.00000 -0.00001 -0.00023 182 4ZZ 0.00030 0.00001 0.00010 -0.00001 0.00021 183 4XY 0.00003 0.00000 -0.00022 -0.00005 0.00004 184 4XZ 0.00004 -0.00001 -0.00052 0.00001 0.00009 185 4YZ 0.00033 -0.00029 0.00004 -0.00001 0.00039 186 16 H 1S 0.00686 -0.00375 -0.00025 -0.00043 -0.00561 187 2S 0.00726 -0.00599 -0.00021 -0.00060 -0.00353 188 3PX -0.00002 0.00004 0.00010 -0.00018 -0.00002 189 3PY -0.00011 -0.00010 0.00002 0.00000 0.00034 190 3PZ -0.00012 0.00007 -0.00001 0.00002 -0.00018 191 17 H 1S -0.00452 0.00289 0.00068 0.00077 0.01072 192 2S -0.00347 0.00373 0.00070 0.00059 0.01142 193 3PX 0.00002 0.00000 -0.00035 -0.00004 0.00001 194 3PY -0.00007 0.00024 -0.00001 0.00000 -0.00025 195 3PZ 0.00026 -0.00014 0.00001 -0.00004 -0.00021 196 18 H 1S 0.00199 0.00177 -0.00067 0.00010 -0.00890 197 2S -0.00098 0.00355 -0.00069 0.00017 -0.00951 198 3PX -0.00002 0.00000 -0.00038 0.00001 0.00005 199 3PY 0.00024 -0.00027 -0.00002 -0.00001 -0.00024 200 3PZ -0.00022 0.00001 0.00004 0.00000 0.00014 201 19 H 1S -0.00113 -0.00096 -0.00013 -0.00004 -0.00202 202 2S -0.00096 -0.00140 -0.00031 0.00003 -0.00247 203 3PX 0.00001 0.00001 -0.00002 0.00001 0.00003 204 3PY -0.00001 0.00001 0.00000 0.00000 0.00003 205 3PZ 0.00004 0.00007 0.00002 0.00000 0.00020 206 20 H 1S -0.00043 0.00072 -0.00096 0.00032 -0.00038 207 2S -0.00073 0.00108 -0.00019 0.00035 -0.00074 208 3PX -0.00001 0.00002 0.00000 0.00001 -0.00003 209 3PY 0.00002 -0.00003 0.00002 -0.00001 -0.00002 210 3PZ 0.00000 -0.00002 0.00004 -0.00001 -0.00004 211 21 H 1S 0.00029 0.00054 0.00008 -0.00005 0.00145 212 2S 0.00024 0.00071 0.00151 0.00009 0.00284 213 3PX 0.00000 -0.00002 -0.00001 0.00000 -0.00004 214 3PY 0.00004 -0.00003 0.00004 -0.00002 0.00001 215 3PZ 0.00000 0.00002 -0.00003 0.00000 0.00000 216 22 H 1S -0.00045 -0.00066 -0.00001 -0.00107 0.00067 217 2S -0.00038 -0.00020 0.00136 -0.00184 0.00122 218 3PX -0.00005 0.00003 -0.00006 0.00011 0.00005 219 3PY -0.00001 0.00004 -0.00004 0.00003 0.00000 220 3PZ -0.00001 0.00004 -0.00002 0.00011 0.00003 221 23 H 1S 0.00036 -0.00042 0.00100 -0.00176 -0.00109 222 2S 0.00010 -0.00058 0.00227 -0.00172 -0.00255 223 3PX 0.00000 0.00004 -0.00008 0.00011 0.00006 224 3PY -0.00003 0.00004 -0.00005 0.00004 0.00004 225 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00002 126 127 128 129 130 126 12 C 1S 2.05365 127 2S -0.05134 0.30909 128 2PX -0.00217 0.00015 0.38670 129 2PY -0.00308 -0.00026 -0.00024 0.40638 130 2PZ 0.00043 -0.00037 -0.00073 -0.00061 0.38946 131 3S -0.22459 0.30461 0.04983 -0.01448 -0.00720 132 3PX 0.00079 -0.00665 0.15887 -0.00304 -0.00162 133 3PY 0.02588 -0.01364 -0.02229 0.15205 -0.00048 134 3PZ 0.00483 -0.00878 -0.01716 -0.00077 0.16439 135 4XX -0.01355 -0.00741 -0.00185 -0.00812 -0.01120 136 4YY -0.01325 -0.00569 -0.00015 0.01767 0.00091 137 4ZZ -0.01380 -0.00654 0.00176 -0.01030 0.01025 138 4XY 0.00012 0.00009 -0.01129 0.00084 0.00015 139 4XZ 0.00004 -0.00005 -0.01230 0.00012 0.00315 140 4YZ 0.00008 0.00003 -0.00019 0.00128 -0.01311 141 13 C 1S 0.00993 -0.01630 0.05097 0.02163 0.02622 142 2S -0.01934 0.02646 -0.10016 -0.04016 -0.05416 143 2PX -0.05088 0.10688 -0.22569 -0.08764 -0.11806 144 2PY -0.01737 0.03712 -0.09241 -0.02474 -0.04718 145 2PZ -0.02567 0.05363 -0.12024 -0.04565 -0.05422 146 3S 0.02176 -0.00516 -0.14023 -0.07528 -0.06007 147 3PX -0.00384 0.02564 -0.12179 -0.04005 -0.05615 148 3PY -0.00439 0.00601 -0.04816 0.00683 -0.02426 149 3PZ -0.00096 0.01029 -0.06657 -0.01795 -0.01794 150 4XX -0.00346 0.00660 0.00127 -0.00585 -0.00849 151 4YY 0.00097 -0.00254 0.00395 0.00954 0.00208 152 4ZZ 0.00088 -0.00185 0.00243 -0.00022 0.01019 153 4XY -0.00318 0.00577 -0.00686 0.00437 -0.00425 154 4XZ -0.00350 0.00691 -0.00916 -0.00412 0.00264 155 4YZ -0.00158 0.00284 -0.00436 0.00244 -0.00096 156 14 C 1S -0.00216 0.00470 -0.00367 -0.00990 -0.00360 157 2S 0.00495 -0.00900 0.01241 0.01845 0.00962 158 2PX 0.00406 -0.01695 0.01297 0.01019 0.01252 159 2PY 0.00798 -0.02421 0.03273 0.03611 0.01394 160 2PZ 0.00172 -0.00832 0.00625 0.00441 0.00509 161 3S -0.00292 -0.01824 0.00428 0.08304 0.02284 162 3PX -0.00045 -0.00969 0.00655 0.00927 0.01464 163 3PY 0.00357 -0.01647 0.02956 0.04903 0.00984 164 3PZ -0.00033 -0.00400 0.00680 0.00271 -0.00392 165 4XX -0.00011 -0.00043 0.00024 0.00041 0.00091 166 4YY -0.00050 0.00059 -0.00123 -0.00128 -0.00072 167 4ZZ -0.00044 0.00082 0.00001 -0.00042 -0.00076 168 4XY -0.00115 0.00251 -0.00677 -0.00363 -0.00356 169 4XZ 0.00036 -0.00102 0.00116 0.00079 0.00031 170 4YZ -0.00062 0.00134 -0.00328 -0.00199 -0.00193 171 15 C 1S -0.00553 0.00568 -0.00103 -0.00880 0.00099 172 2S 0.00568 -0.02223 0.00419 0.02954 0.00123 173 2PX -0.00102 0.00419 -0.04558 -0.00140 -0.00304 174 2PY 0.00880 -0.02954 0.00141 0.02746 -0.00135 175 2PZ 0.00099 0.00123 -0.00304 0.00135 -0.05086 176 3S 0.03387 -0.02392 -0.00709 0.01434 -0.02231 177 3PX -0.00005 0.00219 -0.03634 0.00168 0.00280 178 3PY 0.01402 -0.00540 -0.00753 -0.02275 -0.01986 179 3PZ 0.00219 -0.00238 -0.00730 0.00663 -0.02505 180 4XX -0.00044 -0.00055 -0.00054 0.00174 0.00157 181 4YY -0.00143 0.00112 0.00004 -0.00185 0.00017 182 4ZZ -0.00052 -0.00043 0.00046 0.00167 -0.00099 183 4XY 0.00006 0.00002 -0.00160 -0.00004 0.00005 184 4XZ 0.00006 -0.00015 -0.00087 0.00006 -0.00013 185 4YZ 0.00023 -0.00030 -0.00007 0.00013 -0.00231 186 16 H 1S -0.05803 0.10907 0.00392 0.26925 0.00798 187 2S -0.01924 0.03505 0.00279 0.24611 0.01221 188 3PX 0.00013 -0.00018 0.00738 -0.00048 0.00007 189 3PY 0.00583 -0.00970 -0.00034 -0.00803 -0.00061 190 3PZ 0.00017 -0.00022 0.00019 -0.00052 0.00695 191 17 H 1S 0.01114 -0.02552 -0.00246 0.00066 -0.05245 192 2S 0.01559 -0.02750 -0.00717 -0.00498 -0.09565 193 3PX 0.00000 -0.00003 0.00087 0.00001 -0.00034 194 3PY -0.00082 0.00155 0.00020 -0.00142 0.00321 195 3PZ 0.00077 -0.00068 -0.00034 0.00086 -0.00362 196 18 H 1S -0.00715 0.01757 0.00253 -0.01857 0.03736 197 2S -0.01089 0.02168 0.00647 -0.03332 0.07355 198 3PX -0.00001 -0.00004 -0.00122 0.00001 0.00002 199 3PY 0.00025 -0.00058 -0.00015 0.00077 -0.00135 200 3PZ -0.00013 -0.00014 0.00019 -0.00004 -0.00002 201 19 H 1S -0.00243 0.00959 -0.00038 -0.00808 -0.00119 202 2S -0.00238 0.01469 -0.00412 -0.02314 -0.00651 203 3PX -0.00005 0.00007 -0.00057 0.00002 -0.00014 204 3PY 0.00022 0.00002 -0.00001 0.00008 -0.00019 205 3PZ -0.00003 0.00009 0.00003 -0.00002 -0.00076 206 20 H 1S -0.00271 0.01034 -0.01748 -0.00869 -0.00575 207 2S -0.00462 0.01262 -0.02274 -0.01800 -0.00471 208 3PX 0.00013 0.00008 -0.00004 -0.00005 0.00014 209 3PY 0.00034 -0.00050 0.00112 0.00067 0.00048 210 3PZ 0.00017 -0.00040 0.00075 0.00030 0.00040 211 21 H 1S -0.00219 0.01000 -0.01299 -0.00816 -0.01104 212 2S -0.00356 0.01199 -0.01449 -0.01808 -0.02429 213 3PX 0.00021 -0.00025 0.00048 0.00012 0.00022 214 3PY 0.00037 -0.00054 0.00099 0.00075 0.00059 215 3PZ 0.00003 0.00024 -0.00048 -0.00017 -0.00028 216 22 H 1S 0.00723 -0.02038 0.03394 -0.00022 -0.00143 217 2S 0.00969 -0.02253 0.07106 -0.00107 -0.00962 218 3PX -0.00076 0.00112 -0.00463 -0.00109 -0.00149 219 3PY -0.00017 0.00079 -0.00204 -0.00061 -0.00036 220 3PZ -0.00054 0.00120 -0.00266 -0.00045 -0.00105 221 23 H 1S 0.00710 -0.01950 0.01941 0.00089 0.02933 222 2S 0.01092 -0.02394 0.03342 0.00303 0.06946 223 3PX -0.00082 0.00149 -0.00434 -0.00099 -0.00263 224 3PY -0.00019 0.00082 -0.00147 -0.00073 -0.00140 225 3PZ -0.00031 0.00024 -0.00180 -0.00061 -0.00157 131 132 133 134 135 131 3S 0.39066 132 3PX 0.01729 0.07280 133 3PY -0.05257 -0.01242 0.07862 134 3PZ -0.02534 -0.00660 0.00479 0.08038 135 4XX -0.00748 -0.00069 -0.00186 -0.00372 0.00137 136 4YY -0.00355 -0.00011 0.00590 0.00042 -0.00038 137 4ZZ -0.00640 0.00088 -0.00292 0.00379 -0.00002 138 4XY -0.00138 -0.00390 0.00117 0.00044 0.00000 139 4XZ -0.00084 -0.00433 0.00023 0.00175 -0.00003 140 4YZ 0.00020 0.00009 0.00050 -0.00442 0.00033 141 13 C 1S -0.00028 0.00844 0.00953 0.00315 -0.00392 142 2S 0.01191 -0.02365 -0.01800 -0.01093 0.00692 143 2PX 0.08770 -0.09022 -0.02117 -0.04660 -0.00237 144 2PY 0.02030 -0.05077 -0.00800 -0.02539 0.00574 145 2PZ 0.04967 -0.06017 -0.01598 -0.01029 0.00786 146 3S -0.04380 -0.03524 -0.01544 -0.00347 0.00871 147 3PX 0.00327 -0.04679 -0.00268 -0.01789 -0.00012 148 3PY -0.00173 -0.02493 0.00109 -0.01146 0.00275 149 3PZ -0.00447 -0.03155 0.00040 0.00020 0.00380 150 4XX 0.00727 -0.00052 -0.00245 -0.00373 0.00038 151 4YY -0.00208 0.00169 0.00373 0.00092 -0.00043 152 4ZZ -0.00257 0.00062 0.00042 0.00349 -0.00041 153 4XY 0.00435 -0.00313 0.00268 -0.00226 -0.00023 154 4XZ 0.00599 -0.00365 -0.00113 0.00105 -0.00037 155 4YZ 0.00208 -0.00264 0.00139 0.00043 0.00015 156 14 C 1S 0.00495 -0.00363 -0.00559 -0.00276 0.00026 157 2S -0.00994 0.00911 0.01052 0.00565 -0.00080 158 2PX 0.00364 0.01597 -0.02234 0.02050 -0.00066 159 2PY -0.01604 0.03229 0.00699 0.01606 -0.00277 160 2PZ 0.00213 0.01960 -0.01250 -0.00863 -0.00057 161 3S -0.02124 0.00506 0.03391 0.01621 -0.00199 162 3PX -0.00133 0.00789 -0.00607 0.01531 -0.00017 163 3PY -0.01030 0.01937 0.01432 0.00632 -0.00224 164 3PZ 0.00018 0.01083 -0.00312 -0.00661 0.00010 165 4XX 0.00024 -0.00016 -0.00094 -0.00021 -0.00006 166 4YY 0.00047 0.00060 -0.00046 0.00047 0.00014 167 4ZZ -0.00022 -0.00101 0.00084 -0.00054 0.00007 168 4XY 0.00163 -0.00302 -0.00078 -0.00189 -0.00004 169 4XZ -0.00063 0.00090 -0.00049 0.00054 -0.00002 170 4YZ 0.00126 -0.00221 -0.00065 -0.00029 0.00025 171 15 C 1S 0.03387 -0.00005 -0.01402 0.00219 -0.00044 172 2S -0.02392 0.00220 0.00540 -0.00238 -0.00055 173 2PX -0.00710 -0.03634 0.00753 -0.00730 -0.00054 174 2PY -0.01434 -0.00168 -0.02276 -0.00663 -0.00174 175 2PZ -0.02231 0.00281 0.01986 -0.02505 0.00157 176 3S -0.01959 -0.00506 -0.00900 -0.01917 -0.00092 177 3PX -0.00506 -0.02296 0.00588 0.00023 -0.00050 178 3PY 0.00900 -0.00588 -0.02652 -0.01336 -0.00059 179 3PZ -0.01916 0.00023 0.01336 -0.00691 0.00025 180 4XX -0.00092 -0.00050 0.00059 0.00025 0.00001 181 4YY 0.00030 0.00020 -0.00002 0.00044 -0.00004 182 4ZZ -0.00070 0.00019 0.00128 -0.00024 0.00009 183 4XY -0.00052 -0.00187 -0.00009 0.00003 0.00000 184 4XZ -0.00041 -0.00032 -0.00006 0.00061 0.00011 185 4YZ -0.00111 -0.00002 0.00067 -0.00224 0.00008 186 16 H 1S 0.10696 -0.00237 0.09151 -0.00016 -0.00869 187 2S 0.03649 0.00052 0.07933 0.00544 -0.00745 188 3PX 0.00068 0.00311 -0.00055 -0.00028 -0.00001 189 3PY -0.00966 0.00008 -0.00237 0.00000 0.00038 190 3PZ -0.00025 0.00005 -0.00021 0.00297 -0.00020 191 17 H 1S -0.04261 0.00062 0.00491 -0.02474 0.00184 192 2S -0.04170 -0.00157 0.00441 -0.03993 0.00380 193 3PX 0.00054 0.00043 -0.00029 -0.00013 0.00005 194 3PY 0.00208 0.00008 -0.00058 0.00172 -0.00006 195 3PZ 0.00004 -0.00017 0.00028 -0.00127 0.00012 196 18 H 1S 0.03050 0.00135 -0.00355 0.03107 0.00008 197 2S 0.03690 0.00287 -0.01371 0.04469 -0.00085 198 3PX -0.00010 -0.00057 -0.00008 0.00007 0.00005 199 3PY -0.00027 -0.00010 0.00035 -0.00046 0.00004 200 3PZ -0.00024 0.00004 -0.00038 -0.00047 -0.00003 201 19 H 1S -0.00101 0.00176 0.01447 0.00275 0.00052 202 2S 0.01045 -0.00036 0.00409 0.00184 0.00006 203 3PX -0.00005 -0.00049 0.00017 -0.00025 -0.00001 204 3PY -0.00029 0.00002 0.00054 -0.00006 0.00002 205 3PZ -0.00021 0.00009 0.00027 -0.00029 0.00003 206 20 H 1S 0.00088 -0.01016 0.00772 -0.01570 0.00010 207 2S 0.00664 -0.01292 0.00075 -0.01444 -0.00032 208 3PX -0.00001 0.00013 0.00012 -0.00023 -0.00001 209 3PY -0.00045 0.00070 0.00034 0.00014 -0.00003 210 3PZ 0.00003 0.00073 -0.00047 0.00034 -0.00003 211 21 H 1S -0.00060 -0.01922 0.01001 -0.00006 0.00133 212 2S 0.00078 -0.01880 0.00652 -0.00712 0.00219 213 3PX 0.00007 0.00039 -0.00031 0.00043 0.00001 214 3PY -0.00071 0.00053 0.00051 0.00049 -0.00008 215 3PZ -0.00007 -0.00058 0.00037 -0.00008 0.00004 216 22 H 1S -0.01802 0.01257 -0.00813 0.00558 0.00816 217 2S -0.01105 0.02433 -0.01019 -0.00123 0.00618 218 3PX 0.00057 -0.00176 -0.00052 -0.00020 0.00033 219 3PY 0.00047 -0.00114 -0.00002 -0.00031 -0.00007 220 3PZ 0.00115 -0.00142 0.00014 -0.00041 -0.00011 221 23 H 1S -0.02748 0.01877 -0.00111 0.00709 -0.00148 222 2S -0.03477 0.02015 0.00326 0.02148 -0.00373 223 3PX 0.00082 -0.00173 0.00000 -0.00107 -0.00004 224 3PY 0.00087 -0.00107 -0.00028 -0.00074 0.00011 225 3PZ -0.00027 -0.00019 -0.00040 -0.00055 0.00019 136 137 138 139 140 136 4YY 0.00142 137 4ZZ -0.00048 0.00138 138 4XY 0.00004 -0.00005 0.00066 139 4XZ 0.00002 0.00000 0.00023 0.00119 140 4YZ 0.00001 -0.00040 0.00001 -0.00008 0.00079 141 13 C 1S 0.00179 0.00056 -0.00282 -0.00395 -0.00155 142 2S -0.00385 -0.00206 0.00532 0.00749 0.00311 143 2PX -0.00328 -0.00139 0.00735 0.00876 0.00513 144 2PY -0.00835 0.00089 -0.00458 0.00431 -0.00218 145 2PZ -0.00204 -0.00912 0.00459 -0.00298 0.00139 146 3S -0.00498 -0.00127 0.00636 0.01017 0.00360 147 3PX -0.00170 -0.00011 0.00400 0.00475 0.00264 148 3PY -0.00264 -0.00045 -0.00202 0.00302 -0.00070 149 3PZ -0.00091 -0.00341 0.00268 -0.00114 0.00021 150 4XX -0.00047 -0.00032 -0.00023 -0.00035 0.00019 151 4YY 0.00080 -0.00026 0.00013 -0.00014 0.00009 152 4ZZ -0.00014 0.00068 -0.00029 0.00003 -0.00048 153 4XY 0.00015 -0.00020 0.00020 0.00020 0.00015 154 4XZ -0.00017 0.00011 0.00032 0.00038 -0.00006 155 4YZ 0.00009 -0.00037 0.00014 -0.00011 0.00004 156 14 C 1S -0.00147 0.00041 -0.00095 -0.00048 -0.00054 157 2S 0.00302 -0.00084 0.00178 0.00091 0.00101 158 2PX 0.00093 -0.00160 0.00105 0.00169 0.00049 159 2PY 0.00683 -0.00264 0.00653 -0.00100 0.00341 160 2PZ 0.00026 -0.00050 0.00048 0.00211 0.00014 161 3S 0.00597 -0.00227 0.00191 0.00269 0.00111 162 3PX 0.00037 -0.00038 0.00044 0.00112 0.00015 163 3PY 0.00466 -0.00161 0.00265 -0.00185 0.00139 164 3PZ -0.00002 -0.00013 0.00035 0.00052 0.00002 165 4XX -0.00013 0.00008 -0.00020 0.00004 -0.00009 166 4YY 0.00002 -0.00010 0.00029 0.00023 0.00016 167 4ZZ -0.00019 0.00011 -0.00021 -0.00024 -0.00013 168 4XY -0.00014 0.00002 0.00017 0.00021 0.00014 169 4XZ 0.00007 -0.00007 0.00005 -0.00004 0.00002 170 4YZ -0.00009 -0.00023 0.00012 -0.00018 0.00002 171 15 C 1S -0.00143 -0.00052 -0.00006 0.00006 -0.00023 172 2S 0.00112 -0.00043 -0.00002 -0.00015 0.00030 173 2PX 0.00004 0.00046 0.00160 -0.00087 0.00007 174 2PY 0.00185 -0.00167 -0.00004 -0.00006 0.00013 175 2PZ 0.00017 -0.00099 -0.00005 -0.00013 0.00231 176 3S 0.00030 -0.00070 0.00052 -0.00041 0.00111 177 3PX 0.00020 0.00019 0.00187 -0.00032 0.00002 178 3PY 0.00002 -0.00128 -0.00009 0.00006 0.00067 179 3PZ 0.00044 -0.00024 -0.00003 0.00061 0.00224 180 4XX -0.00004 0.00009 0.00000 0.00011 -0.00008 181 4YY 0.00021 -0.00004 0.00001 0.00000 -0.00003 182 4ZZ -0.00004 0.00002 0.00000 -0.00010 0.00003 183 4XY -0.00001 0.00000 -0.00027 0.00010 -0.00001 184 4XZ 0.00000 -0.00010 -0.00010 0.00051 0.00002 185 4YZ 0.00003 -0.00003 -0.00001 -0.00002 -0.00024 186 16 H 1S 0.01126 -0.00941 0.00050 0.00007 0.00061 187 2S 0.01265 -0.00821 0.00033 0.00030 0.00058 188 3PX -0.00003 0.00005 -0.00017 -0.00025 -0.00001 189 3PY -0.00019 0.00036 -0.00001 0.00000 -0.00001 190 3PZ -0.00001 0.00021 0.00000 0.00005 -0.00020 191 17 H 1S -0.00406 0.00522 0.00011 0.00022 0.00402 192 2S -0.00380 0.00226 0.00024 -0.00026 0.00585 193 3PX 0.00001 -0.00008 -0.00009 0.00028 0.00001 194 3PY -0.00005 -0.00007 0.00000 0.00000 -0.00003 195 3PZ 0.00020 -0.00038 0.00001 -0.00007 0.00008 196 18 H 1S -0.00255 0.00116 0.00012 0.00016 0.00110 197 2S -0.00348 0.00242 0.00002 0.00038 0.00006 198 3PX 0.00000 -0.00005 -0.00003 0.00033 0.00000 199 3PY 0.00009 -0.00005 0.00000 -0.00001 -0.00003 200 3PZ 0.00004 0.00000 -0.00001 -0.00003 -0.00007 201 19 H 1S 0.00025 0.00039 0.00009 -0.00002 0.00016 202 2S 0.00109 -0.00051 -0.00004 0.00018 0.00045 203 3PX 0.00001 0.00001 0.00006 -0.00003 0.00000 204 3PY 0.00000 0.00001 0.00000 0.00000 0.00002 205 3PZ 0.00000 -0.00003 0.00000 -0.00001 0.00007 206 20 H 1S -0.00102 0.00126 -0.00101 0.00097 -0.00048 207 2S -0.00184 0.00191 -0.00105 0.00058 -0.00045 208 3PX 0.00000 0.00002 -0.00002 0.00005 -0.00001 209 3PY 0.00012 -0.00004 0.00009 -0.00007 0.00004 210 3PZ 0.00002 -0.00002 0.00002 0.00000 0.00001 211 21 H 1S -0.00088 0.00015 -0.00089 -0.00131 -0.00036 212 2S -0.00181 0.00003 -0.00075 -0.00271 -0.00039 213 3PX 0.00001 -0.00003 0.00001 0.00003 0.00000 214 3PY 0.00014 0.00001 0.00009 -0.00004 0.00005 215 3PZ -0.00001 0.00000 -0.00003 0.00001 -0.00001 216 22 H 1S -0.00279 -0.00287 -0.00186 -0.00240 -0.00105 217 2S -0.00223 -0.00218 -0.00321 -0.00513 -0.00072 218 3PX -0.00018 -0.00015 0.00014 0.00015 0.00003 219 3PY -0.00009 0.00009 -0.00007 0.00011 -0.00004 220 3PZ 0.00007 -0.00009 0.00011 -0.00006 0.00006 221 23 H 1S -0.00236 0.00612 -0.00195 0.00534 -0.00126 222 2S -0.00166 0.00734 -0.00228 0.00268 -0.00310 223 3PX -0.00005 0.00000 0.00014 0.00019 0.00010 224 3PY -0.00011 -0.00008 -0.00007 -0.00005 -0.00002 225 3PZ -0.00018 0.00006 0.00002 0.00029 0.00005 141 142 143 144 145 141 13 C 1S 2.05229 142 2S -0.05539 0.30950 143 2PX 0.00097 -0.00194 0.39038 144 2PY -0.00074 -0.00047 -0.00632 0.37983 145 2PZ -0.00020 0.00197 -0.00970 -0.00255 0.39938 146 3S -0.18898 0.28700 0.04675 -0.01103 0.02047 147 3PX -0.00761 0.00573 0.17905 -0.00041 -0.00096 148 3PY 0.00391 -0.00083 -0.00032 0.16892 0.00240 149 3PZ -0.00106 0.00019 0.00187 0.00009 0.16678 150 4XX -0.01417 -0.00673 0.00149 0.00811 0.01376 151 4YY -0.01450 -0.00675 0.00038 -0.01671 0.00057 152 4ZZ -0.01333 -0.00786 -0.00181 0.00902 -0.01430 153 4XY 0.00014 -0.00081 0.01046 -0.00005 -0.00151 154 4XZ -0.00035 -0.00012 0.01469 -0.00077 -0.00289 155 4YZ 0.00001 -0.00019 -0.00122 -0.00039 0.01225 156 14 C 1S 0.01055 -0.02038 -0.00375 0.06229 -0.00291 157 2S -0.02038 0.03201 0.00771 -0.12698 0.00639 158 2PX -0.00376 0.00772 0.01004 0.00348 0.00925 159 2PY -0.06229 0.12698 -0.00351 -0.31739 -0.00210 160 2PZ -0.00291 0.00639 0.00925 0.00209 0.00494 161 3S 0.00512 0.01382 0.00726 -0.13155 0.01185 162 3PX -0.00170 0.00656 -0.00087 0.00193 0.00106 163 3PY -0.01059 0.03516 -0.01740 -0.14724 -0.01032 164 3PZ -0.00169 0.00410 0.00062 0.00245 0.00351 165 4XX 0.00205 -0.00483 -0.00066 0.00917 -0.00069 166 4YY -0.00692 0.01194 -0.00008 -0.00910 0.00022 167 4ZZ 0.00257 -0.00588 -0.00129 0.00963 -0.00044 168 4XY 0.00028 -0.00029 0.01076 -0.00020 -0.00050 169 4XZ -0.00014 0.00029 -0.00074 -0.00023 0.00001 170 4YZ 0.00022 -0.00033 -0.00076 0.00030 0.01109 171 15 C 1S -0.00216 0.00495 0.00406 -0.00798 0.00172 172 2S 0.00470 -0.00900 -0.01695 0.02421 -0.00832 173 2PX -0.00367 0.01241 0.01297 -0.03273 0.00625 174 2PY 0.00990 -0.01845 -0.01019 0.03612 -0.00441 175 2PZ -0.00360 0.00962 0.01252 -0.01394 0.00509 176 3S 0.00495 -0.00995 0.00364 0.01604 0.00213 177 3PX -0.00363 0.00911 0.01597 -0.03229 0.01960 178 3PY 0.00559 -0.01053 0.02234 0.00699 0.01250 179 3PZ -0.00276 0.00565 0.02050 -0.01606 -0.00863 180 4XX 0.00026 -0.00080 -0.00066 0.00277 -0.00057 181 4YY -0.00147 0.00302 0.00093 -0.00683 0.00026 182 4ZZ 0.00041 -0.00084 -0.00159 0.00264 -0.00050 183 4XY 0.00095 -0.00178 -0.00105 0.00652 -0.00048 184 4XZ -0.00048 0.00091 0.00169 0.00100 0.00211 185 4YZ 0.00054 -0.00101 -0.00049 0.00341 -0.00014 186 16 H 1S 0.00855 -0.01779 -0.01912 -0.02575 -0.01202 187 2S 0.00846 -0.01700 -0.03766 -0.05026 -0.02151 188 3PX 0.00079 -0.00148 -0.00430 -0.00270 -0.00194 189 3PY 0.00016 -0.00025 -0.00114 -0.00075 -0.00054 190 3PZ 0.00038 -0.00080 -0.00195 -0.00131 -0.00132 191 17 H 1S -0.00247 0.00785 0.01665 0.00560 0.00850 192 2S -0.00244 0.01026 0.02931 0.01146 0.02548 193 3PX -0.00025 0.00063 0.00018 0.00004 0.00046 194 3PY 0.00005 -0.00025 -0.00032 -0.00009 -0.00028 195 3PZ -0.00017 0.00014 0.00050 0.00020 0.00041 196 18 H 1S -0.00047 0.00033 0.00126 -0.00116 0.00021 197 2S 0.00017 -0.00239 -0.00638 0.00090 -0.00724 198 3PX -0.00040 0.00090 0.00125 0.00020 0.00127 199 3PY 0.00004 0.00004 0.00007 -0.00010 0.00031 200 3PZ -0.00003 -0.00002 -0.00032 0.00004 -0.00012 201 19 H 1S -0.00741 0.01406 0.00448 -0.03501 0.00174 202 2S -0.00855 0.01705 0.01942 -0.05809 0.00957 203 3PX -0.00025 0.00048 0.00037 -0.00161 -0.00002 204 3PY 0.00004 -0.00006 0.00001 -0.00006 0.00005 205 3PZ -0.00015 0.00031 0.00012 -0.00068 0.00034 206 20 H 1S 0.00765 -0.01900 0.01948 0.02831 -0.01308 207 2S 0.01066 -0.02241 0.02841 0.05027 -0.03164 208 3PX 0.00009 -0.00032 0.00053 0.00013 -0.00039 209 3PY -0.00091 0.00170 -0.00117 -0.00596 0.00079 210 3PZ -0.00016 0.00027 -0.00029 -0.00016 -0.00024 211 21 H 1S 0.00881 -0.02188 -0.00365 0.02885 0.02050 212 2S 0.01175 -0.02526 -0.01047 0.05321 0.03610 213 3PX -0.00011 0.00007 -0.00015 0.00009 0.00051 214 3PY -0.00089 0.00166 0.00001 -0.00599 -0.00147 215 3PZ 0.00017 -0.00042 0.00023 0.00013 0.00063 216 22 H 1S -0.05581 0.10950 -0.20987 0.08982 0.13926 217 2S -0.01277 0.03412 -0.19491 0.07752 0.12561 218 3PX -0.00433 0.00777 -0.00222 0.00399 0.00550 219 3PY 0.00185 -0.00351 0.00411 0.00511 -0.00250 220 3PZ 0.00307 -0.00502 0.00563 -0.00272 0.00407 221 23 H 1S -0.05443 0.10502 -0.00819 0.08961 -0.25105 222 2S -0.00992 0.02709 -0.01084 0.07889 -0.23828 223 3PX -0.00004 0.00050 0.00734 0.00026 -0.00141 224 3PY 0.00181 -0.00345 0.00026 0.00515 0.00489 225 3PZ -0.00532 0.00923 -0.00115 0.00474 -0.00514 146 147 148 149 150 146 3S 0.32144 147 3PX 0.03911 0.08835 148 3PY -0.00720 0.00187 0.08217 149 3PZ 0.01382 0.00544 0.00178 0.07406 150 4XX -0.00496 0.00026 0.00321 0.00523 0.00125 151 4YY -0.00544 0.00014 -0.00627 0.00029 -0.00021 152 4ZZ -0.00726 -0.00098 0.00338 -0.00559 -0.00017 153 4XY -0.00014 0.00478 -0.00026 -0.00041 0.00001 154 4XZ 0.00113 0.00647 -0.00060 -0.00090 -0.00013 155 4YZ 0.00006 -0.00037 -0.00018 0.00505 0.00040 156 14 C 1S 0.00512 -0.00170 0.01059 -0.00169 0.00205 157 2S 0.01382 0.00656 -0.03516 0.00410 -0.00483 158 2PX 0.00728 -0.00087 0.01739 0.00062 -0.00067 159 2PY 0.13155 -0.00194 -0.14724 -0.00246 -0.00917 160 2PZ 0.01186 0.00106 0.01032 0.00351 -0.00069 161 3S -0.00335 0.00611 -0.02770 0.00596 -0.00546 162 3PX 0.00611 -0.00251 0.00946 -0.00091 -0.00070 163 3PY 0.02769 -0.00946 -0.06687 -0.00482 -0.00452 164 3PZ 0.00596 -0.00091 0.00482 0.00183 -0.00015 165 4XX -0.00546 -0.00070 0.00452 -0.00015 0.00026 166 4YY 0.01364 0.00011 -0.00512 -0.00008 -0.00033 167 4ZZ -0.00622 -0.00042 0.00366 -0.00026 0.00036 168 4XY 0.00025 0.00509 0.00007 0.00005 0.00005 169 4XZ -0.00025 -0.00048 0.00043 -0.00023 -0.00006 170 4YZ -0.00068 -0.00023 0.00016 0.00461 0.00042 171 15 C 1S -0.00292 -0.00045 -0.00357 -0.00033 -0.00011 172 2S -0.01824 -0.00969 0.01647 -0.00400 -0.00043 173 2PX 0.00427 0.00654 -0.02956 0.00680 0.00024 174 2PY -0.08304 -0.00926 0.04903 -0.00271 -0.00041 175 2PZ 0.02284 0.01464 -0.00984 -0.00392 0.00091 176 3S -0.02124 -0.00133 0.01030 0.00018 0.00024 177 3PX 0.00505 0.00789 -0.01937 0.01083 -0.00016 178 3PY -0.03391 0.00607 0.01432 0.00312 0.00094 179 3PZ 0.01621 0.01531 -0.00632 -0.00661 -0.00021 180 4XX -0.00200 -0.00017 0.00224 0.00010 -0.00006 181 4YY 0.00597 0.00037 -0.00466 -0.00002 -0.00013 182 4ZZ -0.00227 -0.00038 0.00161 -0.00013 0.00008 183 4XY -0.00191 -0.00044 0.00265 -0.00035 0.00020 184 4XZ 0.00269 0.00112 0.00185 0.00052 0.00004 185 4YZ -0.00111 -0.00015 0.00139 -0.00002 0.00009 186 16 H 1S -0.05414 -0.01917 -0.00319 -0.00997 -0.00212 187 2S -0.04383 -0.02298 -0.01125 -0.01224 -0.00395 188 3PX -0.00216 -0.00227 -0.00138 -0.00106 0.00001 189 3PY 0.00159 0.00025 -0.00037 0.00016 -0.00008 190 3PZ -0.00092 -0.00093 -0.00066 -0.00051 -0.00017 191 17 H 1S 0.01181 0.01720 0.00801 -0.00185 0.00149 192 2S 0.01578 0.02338 0.01131 0.00588 0.00274 193 3PX 0.00159 0.00009 0.00055 -0.00004 0.00004 194 3PY -0.00042 -0.00031 -0.00021 -0.00007 -0.00002 195 3PZ 0.00013 0.00005 0.00002 0.00041 0.00002 196 18 H 1S 0.00512 0.00088 -0.00335 0.00155 0.00018 197 2S -0.00077 -0.00420 -0.00259 -0.00143 -0.00039 198 3PX 0.00205 0.00071 0.00062 0.00044 0.00004 199 3PY 0.00029 -0.00003 -0.00009 0.00025 0.00001 200 3PZ -0.00032 -0.00029 0.00001 -0.00004 -0.00002 201 19 H 1S 0.05397 0.00374 -0.03545 0.00036 -0.00032 202 2S 0.05556 0.00876 -0.04465 0.00176 -0.00031 203 3PX 0.00020 0.00015 -0.00097 0.00009 -0.00002 204 3PY 0.00096 0.00002 -0.00050 -0.00002 0.00001 205 3PZ 0.00047 0.00022 -0.00034 0.00001 0.00002 206 20 H 1S -0.02520 0.01149 0.01723 -0.00172 0.00012 207 2S -0.02817 0.01372 0.02111 -0.00942 0.00045 208 3PX -0.00079 0.00031 0.00066 -0.00007 -0.00006 209 3PY 0.00144 -0.00050 -0.00264 0.00036 -0.00015 210 3PZ 0.00072 -0.00028 -0.00021 -0.00016 -0.00001 211 21 H 1S -0.03398 0.00211 0.01602 0.00842 0.00167 212 2S -0.03511 -0.00145 0.02077 0.01459 0.00333 213 3PX 0.00019 -0.00012 0.00032 0.00017 0.00001 214 3PY 0.00146 0.00008 -0.00268 -0.00063 -0.00022 215 3PZ -0.00116 0.00025 0.00062 0.00032 -0.00001 216 22 H 1S 0.08213 -0.09252 0.03956 0.05397 0.00420 217 2S 0.00709 -0.08851 0.03307 0.04665 0.00568 218 3PX 0.00718 -0.00074 0.00179 0.00229 0.00009 219 3PY -0.00299 0.00185 0.00235 -0.00093 0.00009 220 3PZ -0.00386 0.00251 -0.00114 0.00181 0.00019 221 23 H 1S 0.08454 -0.00288 0.03676 -0.10364 -0.00931 222 2S 0.00867 -0.00552 0.03075 -0.09521 -0.00826 223 3PX 0.00134 0.00342 0.00020 -0.00040 -0.00002 224 3PY -0.00313 0.00010 0.00239 0.00204 0.00036 225 3PZ 0.00825 -0.00034 0.00206 -0.00217 -0.00025 151 152 153 154 155 151 4YY 0.00137 152 4ZZ -0.00025 0.00127 153 4XY 0.00014 -0.00001 0.00074 154 4XZ -0.00001 0.00019 0.00043 0.00075 155 4YZ 0.00010 -0.00044 -0.00001 -0.00010 0.00074 156 14 C 1S -0.00692 0.00257 -0.00028 -0.00014 -0.00022 157 2S 0.01194 -0.00588 0.00029 0.00029 0.00033 158 2PX -0.00008 -0.00130 -0.01076 -0.00074 0.00076 159 2PY 0.00910 -0.00963 -0.00020 0.00024 0.00030 160 2PZ 0.00022 -0.00045 0.00050 0.00001 -0.01109 161 3S 0.01364 -0.00622 -0.00025 -0.00025 0.00068 162 3PX 0.00011 -0.00042 -0.00509 -0.00048 0.00023 163 3PY 0.00512 -0.00366 0.00007 -0.00043 0.00016 164 3PZ -0.00008 -0.00026 -0.00005 -0.00023 -0.00461 165 4XX -0.00033 0.00036 -0.00005 -0.00006 -0.00042 166 4YY -0.00007 -0.00042 -0.00002 0.00000 0.00001 167 4ZZ -0.00042 0.00045 0.00002 -0.00002 0.00038 168 4XY 0.00002 -0.00002 0.00054 0.00043 -0.00011 169 4XZ 0.00000 -0.00002 -0.00043 -0.00005 0.00009 170 4YZ -0.00001 -0.00038 -0.00011 -0.00009 0.00067 171 15 C 1S -0.00050 -0.00044 0.00115 0.00036 0.00062 172 2S 0.00060 0.00082 -0.00251 -0.00102 -0.00134 173 2PX -0.00123 0.00001 0.00677 0.00116 0.00328 174 2PY 0.00128 0.00042 -0.00363 -0.00079 -0.00199 175 2PZ -0.00072 -0.00076 0.00356 0.00031 0.00193 176 3S 0.00047 -0.00022 -0.00163 -0.00063 -0.00126 177 3PX 0.00060 -0.00101 0.00302 0.00090 0.00221 178 3PY 0.00046 -0.00084 -0.00078 0.00048 -0.00065 179 3PZ 0.00047 -0.00054 0.00189 0.00054 0.00029 180 4XX 0.00014 0.00007 0.00004 -0.00002 -0.00025 181 4YY 0.00002 -0.00019 0.00014 0.00007 0.00009 182 4ZZ -0.00010 0.00011 -0.00002 -0.00007 0.00023 183 4XY -0.00029 0.00021 0.00017 -0.00005 0.00012 184 4XZ 0.00023 -0.00024 -0.00021 -0.00004 0.00018 185 4YZ -0.00016 0.00013 0.00014 -0.00002 0.00002 186 16 H 1S 0.00636 -0.00125 0.00485 -0.00003 0.00259 187 2S 0.00700 -0.00144 0.00291 -0.00130 0.00168 188 3PX 0.00009 0.00001 -0.00014 -0.00017 -0.00008 189 3PY -0.00010 0.00005 -0.00025 -0.00013 -0.00013 190 3PZ 0.00004 0.00018 -0.00008 0.00005 -0.00004 191 17 H 1S 0.00012 -0.00171 0.00038 -0.00149 0.00020 192 2S -0.00019 -0.00297 0.00075 -0.00157 0.00079 193 3PX 0.00007 -0.00012 -0.00004 -0.00006 -0.00001 194 3PY -0.00004 0.00009 -0.00004 0.00009 0.00000 195 3PZ 0.00000 -0.00007 0.00003 -0.00001 0.00001 196 18 H 1S -0.00032 0.00073 -0.00089 0.00062 -0.00033 197 2S -0.00071 0.00179 -0.00175 0.00104 -0.00112 198 3PX 0.00006 -0.00013 0.00002 -0.00001 0.00004 199 3PY 0.00003 -0.00004 0.00001 -0.00004 0.00000 200 3PZ -0.00001 0.00000 -0.00002 -0.00001 -0.00002 201 19 H 1S -0.00002 -0.00071 0.00157 0.00029 0.00095 202 2S 0.00060 -0.00181 0.00205 0.00088 0.00128 203 3PX 0.00002 -0.00002 0.00013 0.00003 0.00005 204 3PY 0.00000 0.00000 0.00001 -0.00001 0.00001 205 3PZ 0.00000 -0.00004 0.00005 0.00000 0.00005 206 20 H 1S 0.00221 0.00107 0.00644 0.00121 -0.00453 207 2S -0.00073 0.00291 0.00620 0.00178 -0.00486 208 3PX 0.00020 -0.00002 0.00008 0.00003 -0.00017 209 3PY 0.00027 -0.00020 0.00008 -0.00003 -0.00004 210 3PZ -0.00013 0.00003 -0.00016 -0.00002 -0.00012 211 21 H 1S 0.00186 -0.00022 0.00005 -0.00012 0.00762 212 2S -0.00124 0.00049 -0.00020 -0.00046 0.00760 213 3PX 0.00001 -0.00004 -0.00021 -0.00003 0.00006 214 3PY 0.00027 -0.00013 0.00001 0.00002 0.00010 215 3PZ 0.00024 -0.00007 0.00004 0.00001 0.00016 216 22 H 1S -0.00615 -0.00466 -0.00698 -0.00923 0.00481 217 2S -0.00453 -0.00329 -0.00679 -0.00888 0.00474 218 3PX -0.00031 -0.00025 -0.00009 -0.00011 0.00018 219 3PY -0.00015 0.00027 0.00009 0.00017 -0.00006 220 3PZ 0.00022 -0.00012 0.00017 0.00019 0.00013 221 23 H 1S -0.00655 0.00932 0.00015 0.00162 -0.00850 222 2S -0.00492 0.01128 0.00023 0.00217 -0.00859 223 3PX -0.00001 0.00000 0.00022 0.00027 -0.00007 224 3PY -0.00015 0.00000 0.00000 -0.00004 0.00010 225 3PZ -0.00038 0.00008 -0.00004 -0.00003 -0.00018 156 157 158 159 160 156 14 C 1S 2.05229 157 2S -0.05539 0.30950 158 2PX 0.00097 -0.00194 0.39038 159 2PY 0.00074 0.00047 0.00632 0.37983 160 2PZ -0.00020 0.00197 -0.00969 0.00255 0.39938 161 3S -0.18898 0.28700 0.04675 0.01102 0.02047 162 3PX -0.00761 0.00573 0.17905 0.00041 -0.00096 163 3PY -0.00391 0.00083 0.00032 0.16892 -0.00240 164 3PZ -0.00106 0.00019 0.00187 -0.00009 0.16678 165 4XX -0.01417 -0.00673 0.00149 -0.00811 0.01376 166 4YY -0.01450 -0.00675 0.00039 0.01672 0.00057 167 4ZZ -0.01333 -0.00786 -0.00181 -0.00902 -0.01430 168 4XY -0.00014 0.00081 -0.01046 -0.00005 0.00151 169 4XZ -0.00035 -0.00012 0.01469 0.00076 -0.00289 170 4YZ -0.00001 0.00019 0.00122 -0.00038 -0.01225 171 15 C 1S 0.00993 -0.01934 -0.05088 0.01737 -0.02567 172 2S -0.01630 0.02646 0.10688 -0.03713 0.05363 173 2PX 0.05097 -0.10016 -0.22568 0.09243 -0.12023 174 2PY -0.02164 0.04017 0.08766 -0.02476 0.04566 175 2PZ 0.02622 -0.05416 -0.11805 0.04719 -0.05422 176 3S -0.00028 0.01191 0.08770 -0.02031 0.04967 177 3PX 0.00844 -0.02365 -0.09021 0.05077 -0.06017 178 3PY -0.00953 0.01800 0.02118 -0.00801 0.01598 179 3PZ 0.00315 -0.01093 -0.04660 0.02539 -0.01029 180 4XX -0.00392 0.00692 -0.00237 -0.00574 0.00786 181 4YY 0.00179 -0.00385 -0.00328 0.00835 -0.00204 182 4ZZ 0.00056 -0.00206 -0.00139 -0.00089 -0.00912 183 4XY 0.00282 -0.00533 -0.00735 -0.00457 -0.00459 184 4XZ -0.00395 0.00749 0.00876 -0.00431 -0.00298 185 4YZ 0.00155 -0.00311 -0.00513 -0.00218 -0.00139 186 16 H 1S -0.00741 0.01406 0.00449 0.03501 0.00174 187 2S -0.00855 0.01705 0.01942 0.05808 0.00958 188 3PX -0.00025 0.00048 0.00037 0.00161 -0.00002 189 3PY -0.00004 0.00006 -0.00001 -0.00006 -0.00005 190 3PZ -0.00015 0.00031 0.00012 0.00068 0.00034 191 17 H 1S -0.00047 0.00033 0.00126 0.00116 0.00021 192 2S 0.00017 -0.00239 -0.00639 -0.00090 -0.00724 193 3PX -0.00040 0.00090 0.00125 -0.00020 0.00127 194 3PY -0.00004 -0.00004 -0.00007 -0.00010 -0.00031 195 3PZ -0.00003 -0.00002 -0.00032 -0.00004 -0.00012 196 18 H 1S -0.00247 0.00785 0.01665 -0.00560 0.00850 197 2S -0.00244 0.01026 0.02931 -0.01146 0.02548 198 3PX -0.00025 0.00063 0.00018 -0.00004 0.00046 199 3PY -0.00005 0.00025 0.00032 -0.00009 0.00028 200 3PZ -0.00017 0.00014 0.00050 -0.00020 0.00041 201 19 H 1S 0.00855 -0.01779 -0.01912 0.02576 -0.01202 202 2S 0.00846 -0.01700 -0.03766 0.05026 -0.02151 203 3PX 0.00079 -0.00148 -0.00430 0.00270 -0.00194 204 3PY -0.00016 0.00025 0.00114 -0.00075 0.00054 205 3PZ 0.00038 -0.00080 -0.00195 0.00131 -0.00132 206 20 H 1S -0.05581 0.10950 -0.20988 -0.08981 0.13926 207 2S -0.01277 0.03412 -0.19492 -0.07750 0.12561 208 3PX -0.00433 0.00777 -0.00222 -0.00399 0.00550 209 3PY -0.00185 0.00351 -0.00411 0.00511 0.00250 210 3PZ 0.00307 -0.00502 0.00563 0.00272 0.00407 211 21 H 1S -0.05443 0.10502 -0.00820 -0.08960 -0.25105 212 2S -0.00992 0.02709 -0.01085 -0.07888 -0.23828 213 3PX -0.00004 0.00050 0.00734 -0.00026 -0.00141 214 3PY -0.00181 0.00345 -0.00027 0.00515 -0.00489 215 3PZ -0.00532 0.00923 -0.00115 -0.00474 -0.00514 216 22 H 1S 0.00765 -0.01900 0.01948 -0.02831 -0.01308 217 2S 0.01066 -0.02241 0.02840 -0.05027 -0.03164 218 3PX 0.00009 -0.00032 0.00053 -0.00013 -0.00039 219 3PY 0.00091 -0.00170 0.00117 -0.00596 -0.00079 220 3PZ -0.00016 0.00027 -0.00029 0.00016 -0.00024 221 23 H 1S 0.00881 -0.02188 -0.00365 -0.02886 0.02050 222 2S 0.01175 -0.02526 -0.01047 -0.05321 0.03610 223 3PX -0.00011 0.00007 -0.00015 -0.00009 0.00051 224 3PY 0.00089 -0.00166 -0.00001 -0.00599 0.00147 225 3PZ 0.00017 -0.00042 0.00023 -0.00013 0.00063 161 162 163 164 165 161 3S 0.32144 162 3PX 0.03910 0.08834 163 3PY 0.00720 -0.00187 0.08217 164 3PZ 0.01382 0.00544 -0.00178 0.07406 165 4XX -0.00496 0.00025 -0.00321 0.00523 0.00125 166 4YY -0.00544 0.00014 0.00627 0.00029 -0.00021 167 4ZZ -0.00726 -0.00098 -0.00338 -0.00559 -0.00017 168 4XY 0.00014 -0.00478 -0.00026 0.00041 -0.00001 169 4XZ 0.00113 0.00647 0.00060 -0.00090 -0.00013 170 4YZ -0.00006 0.00037 -0.00018 -0.00505 -0.00040 171 15 C 1S 0.02177 -0.00384 0.00439 -0.00096 -0.00346 172 2S -0.00516 0.02564 -0.00601 0.01029 0.00660 173 2PX -0.14023 -0.12178 0.04817 -0.06657 0.00128 174 2PY 0.07529 0.04007 0.00682 0.01796 0.00585 175 2PZ -0.06007 -0.05614 0.02427 -0.01794 -0.00849 176 3S -0.04380 0.00327 0.00173 -0.00447 0.00727 177 3PX -0.03524 -0.04679 0.02493 -0.03155 -0.00052 178 3PY 0.01545 0.00268 0.00109 -0.00040 0.00245 179 3PZ -0.00347 -0.01789 0.01146 0.00020 -0.00373 180 4XX 0.00871 -0.00012 -0.00275 0.00380 0.00038 181 4YY -0.00498 -0.00170 0.00264 -0.00091 -0.00047 182 4ZZ -0.00127 -0.00011 0.00045 -0.00341 -0.00032 183 4XY -0.00637 -0.00400 -0.00202 -0.00268 0.00023 184 4XZ 0.01016 0.00474 -0.00302 -0.00114 -0.00035 185 4YZ -0.00360 -0.00264 -0.00070 -0.00021 -0.00019 186 16 H 1S 0.05397 0.00374 0.03545 0.00036 -0.00032 187 2S 0.05556 0.00876 0.04465 0.00176 -0.00031 188 3PX 0.00020 0.00015 0.00097 0.00009 -0.00002 189 3PY -0.00096 -0.00002 -0.00050 0.00002 -0.00001 190 3PZ 0.00047 0.00022 0.00034 0.00001 0.00002 191 17 H 1S 0.00512 0.00088 0.00335 0.00155 0.00018 192 2S -0.00077 -0.00420 0.00260 -0.00143 -0.00039 193 3PX 0.00205 0.00071 -0.00062 0.00044 0.00004 194 3PY -0.00029 0.00003 -0.00009 -0.00025 -0.00001 195 3PZ -0.00032 -0.00029 -0.00001 -0.00004 -0.00002 196 18 H 1S 0.01180 0.01720 -0.00801 -0.00185 0.00149 197 2S 0.01578 0.02338 -0.01132 0.00589 0.00274 198 3PX 0.00159 0.00009 -0.00055 -0.00004 0.00004 199 3PY 0.00042 0.00031 -0.00021 0.00007 0.00002 200 3PZ 0.00013 0.00005 -0.00002 0.00041 0.00002 201 19 H 1S -0.05414 -0.01917 0.00319 -0.00997 -0.00212 202 2S -0.04384 -0.02298 0.01125 -0.01224 -0.00395 203 3PX -0.00216 -0.00227 0.00138 -0.00106 0.00001 204 3PY -0.00159 -0.00025 -0.00037 -0.00016 0.00008 205 3PZ -0.00092 -0.00093 0.00066 -0.00051 -0.00017 206 20 H 1S 0.08214 -0.09253 -0.03956 0.05396 0.00420 207 2S 0.00709 -0.08851 -0.03307 0.04665 0.00568 208 3PX 0.00718 -0.00074 -0.00179 0.00229 0.00009 209 3PY 0.00298 -0.00185 0.00235 0.00093 -0.00009 210 3PZ -0.00386 0.00251 0.00114 0.00181 0.00019 211 21 H 1S 0.08453 -0.00289 -0.03676 -0.10364 -0.00931 212 2S 0.00867 -0.00553 -0.03075 -0.09521 -0.00826 213 3PX 0.00134 0.00342 -0.00020 -0.00040 -0.00002 214 3PY 0.00313 -0.00010 0.00239 -0.00204 -0.00036 215 3PZ 0.00825 -0.00034 -0.00206 -0.00217 -0.00025 216 22 H 1S -0.02520 0.01149 -0.01723 -0.00172 0.00012 217 2S -0.02817 0.01372 -0.02111 -0.00942 0.00045 218 3PX -0.00079 0.00031 -0.00066 -0.00007 -0.00006 219 3PY -0.00144 0.00050 -0.00264 -0.00036 0.00015 220 3PZ 0.00072 -0.00028 0.00021 -0.00016 -0.00001 221 23 H 1S -0.03398 0.00211 -0.01602 0.00842 0.00167 222 2S -0.03511 -0.00145 -0.02077 0.01459 0.00333 223 3PX 0.00019 -0.00012 -0.00032 0.00017 0.00001 224 3PY -0.00146 -0.00008 -0.00268 0.00063 0.00022 225 3PZ -0.00116 0.00025 -0.00062 0.00032 -0.00001 166 167 168 169 170 166 4YY 0.00137 167 4ZZ -0.00025 0.00127 168 4XY -0.00014 0.00001 0.00074 169 4XZ -0.00001 0.00019 -0.00043 0.00075 170 4YZ -0.00010 0.00044 -0.00001 0.00010 0.00074 171 15 C 1S 0.00097 0.00089 0.00318 -0.00350 0.00158 172 2S -0.00254 -0.00185 -0.00577 0.00691 -0.00284 173 2PX 0.00395 0.00243 0.00687 -0.00916 0.00436 174 2PY -0.00954 0.00022 0.00437 0.00412 0.00244 175 2PZ 0.00207 0.01019 0.00425 0.00264 0.00096 176 3S -0.00208 -0.00257 -0.00435 0.00599 -0.00208 177 3PX 0.00169 0.00062 0.00313 -0.00365 0.00264 178 3PY -0.00373 -0.00042 0.00267 0.00113 0.00139 179 3PZ 0.00092 0.00349 0.00226 0.00105 -0.00043 180 4XX -0.00043 -0.00041 0.00023 -0.00037 -0.00015 181 4YY 0.00080 -0.00014 -0.00015 -0.00017 -0.00009 182 4ZZ -0.00026 0.00068 0.00020 0.00011 0.00037 183 4XY -0.00013 0.00029 0.00020 -0.00032 0.00014 184 4XZ -0.00014 0.00003 -0.00020 0.00038 0.00011 185 4YZ -0.00009 0.00048 0.00015 0.00006 0.00004 186 16 H 1S -0.00001 -0.00071 -0.00157 0.00029 -0.00095 187 2S 0.00060 -0.00181 -0.00205 0.00088 -0.00128 188 3PX 0.00002 -0.00002 -0.00013 0.00003 -0.00005 189 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 190 3PZ 0.00000 -0.00004 -0.00005 0.00000 -0.00005 191 17 H 1S -0.00032 0.00073 0.00089 0.00063 0.00033 192 2S -0.00071 0.00179 0.00175 0.00104 0.00111 193 3PX 0.00006 -0.00013 -0.00002 -0.00001 -0.00004 194 3PY -0.00003 0.00004 0.00001 0.00004 0.00000 195 3PZ -0.00001 0.00000 0.00002 -0.00001 0.00002 196 18 H 1S 0.00012 -0.00171 -0.00038 -0.00149 -0.00020 197 2S -0.00019 -0.00297 -0.00075 -0.00157 -0.00079 198 3PX 0.00007 -0.00012 0.00004 -0.00006 0.00001 199 3PY 0.00004 -0.00009 -0.00004 -0.00009 0.00000 200 3PZ 0.00000 -0.00007 -0.00003 -0.00001 -0.00001 201 19 H 1S 0.00636 -0.00125 -0.00485 -0.00003 -0.00259 202 2S 0.00700 -0.00144 -0.00291 -0.00130 -0.00168 203 3PX 0.00009 0.00001 0.00014 -0.00017 0.00008 204 3PY 0.00010 -0.00005 -0.00025 0.00013 -0.00013 205 3PZ 0.00004 0.00018 0.00008 0.00005 0.00004 206 20 H 1S -0.00615 -0.00467 0.00698 -0.00923 -0.00481 207 2S -0.00453 -0.00329 0.00679 -0.00888 -0.00474 208 3PX -0.00031 -0.00025 0.00009 -0.00011 -0.00018 209 3PY 0.00015 -0.00027 0.00009 -0.00017 -0.00006 210 3PZ 0.00022 -0.00012 -0.00017 0.00019 -0.00013 211 21 H 1S -0.00655 0.00932 -0.00015 0.00162 0.00850 212 2S -0.00492 0.01128 -0.00023 0.00217 0.00859 213 3PX -0.00001 0.00000 -0.00022 0.00027 0.00007 214 3PY 0.00015 0.00000 0.00000 0.00004 0.00010 215 3PZ -0.00038 0.00008 0.00004 -0.00003 0.00018 216 22 H 1S 0.00221 0.00107 -0.00644 0.00121 0.00453 217 2S -0.00073 0.00291 -0.00620 0.00178 0.00486 218 3PX 0.00020 -0.00002 -0.00008 0.00003 0.00017 219 3PY -0.00027 0.00020 0.00008 0.00003 -0.00004 220 3PZ -0.00013 0.00003 0.00016 -0.00002 0.00012 221 23 H 1S 0.00186 -0.00022 -0.00005 -0.00012 -0.00762 222 2S -0.00124 0.00049 0.00020 -0.00046 -0.00760 223 3PX 0.00001 -0.00004 0.00021 -0.00003 -0.00006 224 3PY -0.00027 0.00013 0.00001 -0.00002 0.00010 225 3PZ 0.00024 -0.00007 -0.00004 0.00001 -0.00016 171 172 173 174 175 171 15 C 1S 2.05365 172 2S -0.05134 0.30909 173 2PX -0.00217 0.00015 0.38669 174 2PY 0.00308 0.00026 0.00023 0.40638 175 2PZ 0.00042 -0.00036 -0.00072 0.00061 0.38945 176 3S -0.22459 0.30462 0.04984 0.01448 -0.00720 177 3PX 0.00079 -0.00664 0.15887 0.00304 -0.00162 178 3PY -0.02588 0.01364 0.02229 0.15205 0.00048 179 3PZ 0.00483 -0.00878 -0.01716 0.00076 0.16439 180 4XX -0.01355 -0.00741 -0.00185 0.00812 -0.01120 181 4YY -0.01325 -0.00569 -0.00015 -0.01767 0.00091 182 4ZZ -0.01380 -0.00654 0.00176 0.01030 0.01025 183 4XY -0.00012 -0.00009 0.01129 0.00083 -0.00015 184 4XZ 0.00004 -0.00005 -0.01230 -0.00012 0.00315 185 4YZ -0.00008 -0.00003 0.00019 0.00127 0.01311 186 16 H 1S -0.00243 0.00959 -0.00038 0.00808 -0.00119 187 2S -0.00238 0.01469 -0.00412 0.02314 -0.00651 188 3PX -0.00005 0.00007 -0.00057 -0.00002 -0.00014 189 3PY -0.00022 -0.00002 0.00001 0.00008 0.00019 190 3PZ -0.00003 0.00009 0.00003 0.00002 -0.00076 191 17 H 1S -0.00715 0.01757 0.00253 0.01857 0.03736 192 2S -0.01089 0.02169 0.00647 0.03331 0.07355 193 3PX -0.00001 -0.00004 -0.00122 -0.00001 0.00002 194 3PY -0.00025 0.00058 0.00015 0.00077 0.00135 195 3PZ -0.00013 -0.00014 0.00019 0.00004 -0.00002 196 18 H 1S 0.01114 -0.02552 -0.00247 -0.00065 -0.05245 197 2S 0.01559 -0.02750 -0.00717 0.00499 -0.09565 198 3PX 0.00000 -0.00003 0.00087 -0.00001 -0.00034 199 3PY 0.00082 -0.00155 -0.00020 -0.00142 -0.00321 200 3PZ 0.00077 -0.00068 -0.00034 -0.00086 -0.00362 201 19 H 1S -0.05803 0.10907 0.00391 -0.26925 0.00796 202 2S -0.01924 0.03505 0.00279 -0.24611 0.01219 203 3PX 0.00013 -0.00018 0.00738 0.00048 0.00007 204 3PY -0.00583 0.00970 0.00034 -0.00803 0.00060 205 3PZ 0.00017 -0.00022 0.00019 0.00052 0.00695 206 20 H 1S 0.00723 -0.02038 0.03394 0.00021 -0.00143 207 2S 0.00969 -0.02253 0.07106 0.00107 -0.00962 208 3PX -0.00076 0.00112 -0.00463 0.00109 -0.00149 209 3PY 0.00017 -0.00079 0.00204 -0.00061 0.00036 210 3PZ -0.00054 0.00120 -0.00266 0.00045 -0.00105 211 21 H 1S 0.00710 -0.01950 0.01941 -0.00089 0.02933 212 2S 0.01092 -0.02394 0.03342 -0.00303 0.06946 213 3PX -0.00082 0.00149 -0.00434 0.00099 -0.00263 214 3PY 0.00019 -0.00082 0.00147 -0.00073 0.00140 215 3PZ -0.00031 0.00024 -0.00180 0.00061 -0.00157 216 22 H 1S -0.00271 0.01035 -0.01748 0.00869 -0.00575 217 2S -0.00462 0.01262 -0.02274 0.01800 -0.00472 218 3PX 0.00013 0.00008 -0.00004 0.00005 0.00014 219 3PY -0.00034 0.00050 -0.00112 0.00067 -0.00048 220 3PZ 0.00017 -0.00040 0.00075 -0.00030 0.00040 221 23 H 1S -0.00219 0.01000 -0.01299 0.00816 -0.01104 222 2S -0.00355 0.01199 -0.01449 0.01808 -0.02429 223 3PX 0.00021 -0.00025 0.00048 -0.00012 0.00022 224 3PY -0.00037 0.00054 -0.00099 0.00075 -0.00059 225 3PZ 0.00003 0.00024 -0.00048 0.00017 -0.00028 176 177 178 179 180 176 3S 0.39066 177 3PX 0.01730 0.07280 178 3PY 0.05258 0.01242 0.07861 179 3PZ -0.02534 -0.00661 -0.00480 0.08038 180 4XX -0.00747 -0.00069 0.00186 -0.00372 0.00137 181 4YY -0.00355 -0.00011 -0.00590 0.00042 -0.00038 182 4ZZ -0.00640 0.00088 0.00292 0.00379 -0.00002 183 4XY 0.00138 0.00390 0.00117 -0.00044 0.00000 184 4XZ -0.00084 -0.00433 -0.00023 0.00175 -0.00003 185 4YZ -0.00020 -0.00009 0.00050 0.00442 -0.00033 186 16 H 1S -0.00100 0.00176 -0.01447 0.00275 0.00052 187 2S 0.01045 -0.00036 -0.00409 0.00184 0.00006 188 3PX -0.00005 -0.00049 -0.00017 -0.00025 -0.00001 189 3PY 0.00029 -0.00002 0.00054 0.00006 -0.00002 190 3PZ -0.00021 0.00009 -0.00027 -0.00029 0.00003 191 17 H 1S 0.03051 0.00135 0.00354 0.03107 0.00008 192 2S 0.03690 0.00287 0.01371 0.04469 -0.00085 193 3PX -0.00010 -0.00057 0.00008 0.00007 0.00005 194 3PY 0.00027 0.00010 0.00035 0.00046 -0.00004 195 3PZ -0.00024 0.00004 0.00038 -0.00047 -0.00003 196 18 H 1S -0.04261 0.00062 -0.00491 -0.02474 0.00184 197 2S -0.04170 -0.00157 -0.00441 -0.03994 0.00380 198 3PX 0.00054 0.00043 0.00029 -0.00013 0.00005 199 3PY -0.00208 -0.00008 -0.00058 -0.00172 0.00006 200 3PZ 0.00004 -0.00017 -0.00028 -0.00127 0.00012 201 19 H 1S 0.10696 -0.00237 -0.09151 -0.00017 -0.00869 202 2S 0.03649 0.00052 -0.07933 0.00544 -0.00745 203 3PX 0.00068 0.00311 0.00055 -0.00028 -0.00001 204 3PY 0.00966 -0.00008 -0.00237 0.00000 -0.00038 205 3PZ -0.00025 0.00005 0.00021 0.00297 -0.00020 206 20 H 1S -0.01802 0.01257 0.00813 0.00558 0.00816 207 2S -0.01104 0.02433 0.01019 -0.00124 0.00618 208 3PX 0.00057 -0.00176 0.00052 -0.00020 0.00033 209 3PY -0.00047 0.00114 -0.00002 0.00031 0.00007 210 3PZ 0.00115 -0.00142 -0.00014 -0.00041 -0.00011 211 21 H 1S -0.02748 0.01877 0.00111 0.00709 -0.00148 212 2S -0.03477 0.02015 -0.00326 0.02148 -0.00373 213 3PX 0.00082 -0.00173 0.00000 -0.00107 -0.00004 214 3PY -0.00087 0.00107 -0.00028 0.00074 -0.00011 215 3PZ -0.00027 -0.00019 0.00040 -0.00055 0.00019 216 22 H 1S 0.00088 -0.01016 -0.00772 -0.01570 0.00010 217 2S 0.00664 -0.01292 -0.00075 -0.01444 -0.00032 218 3PX -0.00001 0.00013 -0.00012 -0.00023 -0.00001 219 3PY 0.00045 -0.00070 0.00034 -0.00014 0.00003 220 3PZ 0.00003 0.00073 0.00047 0.00034 -0.00003 221 23 H 1S -0.00059 -0.01921 -0.01001 -0.00006 0.00133 222 2S 0.00079 -0.01880 -0.00652 -0.00713 0.00219 223 3PX 0.00007 0.00039 0.00031 0.00043 0.00001 224 3PY 0.00071 -0.00053 0.00051 -0.00049 0.00008 225 3PZ -0.00006 -0.00058 -0.00037 -0.00008 0.00004 181 182 183 184 185 181 4YY 0.00142 182 4ZZ -0.00048 0.00138 183 4XY -0.00004 0.00005 0.00066 184 4XZ 0.00002 0.00000 -0.00023 0.00119 185 4YZ -0.00001 0.00040 0.00001 0.00008 0.00079 186 16 H 1S 0.00025 0.00039 -0.00009 -0.00002 -0.00016 187 2S 0.00109 -0.00051 0.00004 0.00018 -0.00045 188 3PX 0.00001 0.00001 -0.00006 -0.00003 0.00000 189 3PY 0.00000 -0.00001 0.00000 0.00000 0.00002 190 3PZ 0.00000 -0.00003 0.00000 -0.00001 -0.00007 191 17 H 1S -0.00255 0.00116 -0.00012 0.00016 -0.00110 192 2S -0.00348 0.00242 -0.00002 0.00038 -0.00006 193 3PX 0.00000 -0.00005 0.00003 0.00033 0.00000 194 3PY -0.00009 0.00005 0.00000 0.00001 -0.00003 195 3PZ 0.00004 0.00000 0.00001 -0.00003 0.00007 196 18 H 1S -0.00406 0.00522 -0.00011 0.00022 -0.00402 197 2S -0.00380 0.00226 -0.00024 -0.00026 -0.00585 198 3PX 0.00001 -0.00008 0.00009 0.00028 -0.00001 199 3PY 0.00005 0.00007 0.00000 0.00000 -0.00003 200 3PZ 0.00020 -0.00038 -0.00001 -0.00007 -0.00008 201 19 H 1S 0.01126 -0.00941 -0.00049 0.00007 -0.00061 202 2S 0.01265 -0.00821 -0.00033 0.00030 -0.00058 203 3PX -0.00003 0.00005 0.00017 -0.00025 0.00001 204 3PY 0.00019 -0.00036 -0.00001 0.00000 -0.00001 205 3PZ -0.00001 0.00021 0.00000 0.00005 0.00020 206 20 H 1S -0.00279 -0.00287 0.00186 -0.00240 0.00105 207 2S -0.00223 -0.00218 0.00321 -0.00513 0.00072 208 3PX -0.00018 -0.00015 -0.00014 0.00015 -0.00003 209 3PY 0.00009 -0.00009 -0.00007 -0.00011 -0.00004 210 3PZ 0.00007 -0.00009 -0.00011 -0.00006 -0.00006 211 21 H 1S -0.00237 0.00612 0.00195 0.00534 0.00126 212 2S -0.00166 0.00734 0.00228 0.00268 0.00310 213 3PX -0.00005 0.00000 -0.00014 0.00019 -0.00010 214 3PY 0.00011 0.00008 -0.00007 0.00005 -0.00002 215 3PZ -0.00018 0.00006 -0.00002 0.00029 -0.00005 216 22 H 1S -0.00102 0.00126 0.00101 0.00097 0.00048 217 2S -0.00184 0.00191 0.00105 0.00058 0.00045 218 3PX 0.00000 0.00002 0.00002 0.00005 0.00001 219 3PY -0.00012 0.00004 0.00009 0.00007 0.00004 220 3PZ 0.00002 -0.00002 -0.00002 0.00000 -0.00001 221 23 H 1S -0.00088 0.00015 0.00089 -0.00131 0.00036 222 2S -0.00181 0.00003 0.00075 -0.00271 0.00039 223 3PX 0.00001 -0.00003 -0.00001 0.00003 0.00000 224 3PY -0.00014 -0.00001 0.00009 0.00004 0.00005 225 3PZ -0.00001 0.00000 0.00003 0.00001 0.00001 186 187 188 189 190 186 16 H 1S 0.22201 187 2S 0.18452 0.17371 188 3PX -0.00032 -0.00028 0.00015 189 3PY -0.00884 -0.00610 0.00001 0.00048 190 3PZ -0.00027 -0.00013 0.00001 0.00001 0.00013 191 17 H 1S -0.02074 -0.02208 -0.00005 0.00070 -0.00059 192 2S -0.02562 -0.02702 -0.00013 0.00102 -0.00133 193 3PX 0.00005 0.00013 0.00001 0.00000 -0.00001 194 3PY -0.00031 -0.00067 0.00001 -0.00002 0.00007 195 3PZ 0.00062 0.00092 -0.00001 0.00002 -0.00007 196 18 H 1S -0.00989 -0.02138 0.00010 -0.00018 0.00083 197 2S -0.01785 -0.02782 0.00021 -0.00015 0.00155 198 3PX -0.00001 0.00009 -0.00003 0.00000 0.00000 199 3PY 0.00044 0.00055 0.00000 0.00001 -0.00004 200 3PZ 0.00009 0.00047 0.00000 0.00000 0.00000 201 19 H 1S 0.00057 -0.00250 0.00003 0.00000 -0.00002 202 2S -0.00250 -0.00028 -0.00008 0.00016 -0.00011 203 3PX 0.00003 -0.00008 0.00000 0.00000 0.00000 204 3PY 0.00000 -0.00016 0.00000 0.00000 0.00000 205 3PZ -0.00002 -0.00011 0.00000 0.00000 -0.00001 206 20 H 1S -0.00614 -0.01545 -0.00058 0.00002 0.00001 207 2S -0.01193 -0.02043 -0.00070 0.00007 0.00004 208 3PX -0.00007 -0.00022 -0.00001 0.00000 0.00001 209 3PY 0.00057 0.00086 0.00004 0.00000 0.00002 210 3PZ 0.00018 0.00059 0.00002 0.00000 0.00001 211 21 H 1S -0.00628 -0.01661 -0.00028 0.00010 -0.00041 212 2S -0.01362 -0.02505 -0.00031 0.00024 -0.00069 213 3PX 0.00003 0.00021 0.00001 0.00000 0.00000 214 3PY 0.00062 0.00091 0.00004 0.00001 0.00002 215 3PZ -0.00015 -0.00048 -0.00001 0.00001 -0.00001 216 22 H 1S -0.01375 -0.01173 0.00071 0.00038 -0.00026 217 2S -0.01451 -0.01250 0.00134 0.00054 -0.00037 218 3PX -0.00058 -0.00083 -0.00008 -0.00002 -0.00003 219 3PY -0.00040 -0.00082 -0.00006 -0.00001 -0.00001 220 3PZ 0.00029 0.00008 -0.00005 -0.00001 -0.00002 221 23 H 1S -0.01103 -0.00893 0.00011 0.00030 0.00071 222 2S -0.01059 -0.00889 0.00037 0.00043 0.00138 223 3PX -0.00017 -0.00050 -0.00008 -0.00002 -0.00004 224 3PY -0.00052 -0.00096 -0.00004 -0.00001 -0.00004 225 3PZ -0.00060 -0.00068 -0.00004 -0.00001 -0.00002 191 192 193 194 195 191 17 H 1S 0.21997 192 2S 0.18044 0.16653 193 3PX -0.00067 -0.00047 0.00021 194 3PY -0.00523 -0.00351 0.00002 0.00027 195 3PZ -0.00816 -0.00550 0.00002 0.00020 0.00041 196 18 H 1S -0.02227 -0.02746 0.00004 0.00098 0.00012 197 2S -0.02746 -0.03559 0.00005 0.00170 -0.00011 198 3PX 0.00004 0.00005 0.00020 0.00000 -0.00001 199 3PY -0.00098 -0.00170 0.00000 -0.00011 0.00002 200 3PZ 0.00012 -0.00011 -0.00001 -0.00002 0.00000 201 19 H 1S -0.00989 -0.01785 -0.00001 -0.00044 0.00009 202 2S -0.02138 -0.02782 0.00009 -0.00055 0.00047 203 3PX 0.00010 0.00021 -0.00003 0.00000 0.00000 204 3PY 0.00018 0.00015 0.00000 0.00001 0.00000 205 3PZ 0.00083 0.00155 0.00000 0.00004 0.00000 206 20 H 1S -0.00083 -0.00063 0.00013 -0.00007 0.00013 207 2S -0.00063 -0.00137 -0.00053 0.00001 0.00009 208 3PX -0.00005 -0.00014 0.00002 0.00000 0.00000 209 3PY -0.00010 -0.00016 -0.00001 0.00000 0.00000 210 3PZ -0.00004 -0.00027 0.00001 -0.00001 -0.00001 211 21 H 1S 0.00315 0.01100 -0.00064 0.00026 0.00013 212 2S 0.00766 0.01966 -0.00137 0.00028 0.00019 213 3PX -0.00011 -0.00030 0.00003 -0.00001 0.00000 214 3PY -0.00004 -0.00003 -0.00002 0.00001 0.00000 215 3PZ -0.00005 0.00003 0.00001 0.00000 0.00001 216 22 H 1S 0.00236 0.00484 0.00039 -0.00013 -0.00002 217 2S 0.01003 0.01304 -0.00012 -0.00022 -0.00014 218 3PX 0.00037 0.00059 0.00000 -0.00001 0.00000 219 3PY -0.00004 0.00001 0.00000 0.00001 0.00000 220 3PZ 0.00048 0.00070 -0.00002 -0.00001 0.00000 221 23 H 1S -0.00695 -0.01797 -0.00025 0.00032 -0.00029 222 2S -0.01938 -0.03255 -0.00101 0.00073 -0.00026 223 3PX 0.00041 0.00060 0.00001 -0.00002 0.00001 224 3PY 0.00026 0.00054 0.00001 -0.00001 0.00001 225 3PZ 0.00011 0.00002 0.00001 -0.00001 0.00001 196 197 198 199 200 196 18 H 1S 0.21997 197 2S 0.18044 0.16653 198 3PX -0.00067 -0.00047 0.00021 199 3PY 0.00523 0.00351 -0.00002 0.00027 200 3PZ -0.00816 -0.00550 0.00002 -0.00020 0.00041 201 19 H 1S -0.02074 -0.02562 0.00005 0.00031 0.00062 202 2S -0.02208 -0.02702 0.00013 0.00067 0.00092 203 3PX -0.00005 -0.00013 0.00001 -0.00001 -0.00001 204 3PY -0.00070 -0.00102 0.00000 -0.00002 -0.00002 205 3PZ -0.00059 -0.00133 -0.00001 -0.00007 -0.00007 206 20 H 1S 0.00236 0.00484 0.00039 0.00013 -0.00002 207 2S 0.01003 0.01304 -0.00012 0.00022 -0.00014 208 3PX 0.00037 0.00059 0.00000 0.00001 0.00000 209 3PY 0.00004 -0.00001 0.00000 0.00001 0.00000 210 3PZ 0.00048 0.00070 -0.00002 0.00001 0.00000 211 21 H 1S -0.00695 -0.01797 -0.00025 -0.00032 -0.00029 212 2S -0.01938 -0.03255 -0.00101 -0.00073 -0.00026 213 3PX 0.00041 0.00060 0.00001 0.00002 0.00001 214 3PY -0.00026 -0.00054 -0.00001 -0.00001 -0.00001 215 3PZ 0.00011 0.00002 0.00001 0.00001 0.00001 216 22 H 1S -0.00083 -0.00063 0.00013 0.00007 0.00013 217 2S -0.00063 -0.00137 -0.00053 -0.00001 0.00009 218 3PX -0.00005 -0.00014 0.00002 0.00000 0.00000 219 3PY 0.00010 0.00016 0.00001 0.00000 0.00000 220 3PZ -0.00004 -0.00027 0.00001 0.00001 -0.00001 221 23 H 1S 0.00315 0.01100 -0.00064 -0.00026 0.00013 222 2S 0.00766 0.01966 -0.00137 -0.00028 0.00019 223 3PX -0.00011 -0.00030 0.00003 0.00001 0.00000 224 3PY 0.00004 0.00003 0.00002 0.00001 0.00000 225 3PZ -0.00005 0.00003 0.00001 0.00000 0.00001 201 202 203 204 205 201 19 H 1S 0.22201 202 2S 0.18452 0.17371 203 3PX -0.00032 -0.00028 0.00015 204 3PY 0.00884 0.00610 -0.00001 0.00048 205 3PZ -0.00027 -0.00012 0.00001 -0.00001 0.00013 206 20 H 1S -0.01375 -0.01172 0.00071 -0.00038 -0.00026 207 2S -0.01451 -0.01250 0.00134 -0.00054 -0.00037 208 3PX -0.00058 -0.00083 -0.00008 0.00002 -0.00003 209 3PY 0.00040 0.00082 0.00006 -0.00001 0.00001 210 3PZ 0.00029 0.00008 -0.00005 0.00001 -0.00002 211 21 H 1S -0.01103 -0.00893 0.00011 -0.00030 0.00071 212 2S -0.01059 -0.00889 0.00037 -0.00043 0.00138 213 3PX -0.00017 -0.00050 -0.00008 0.00002 -0.00004 214 3PY 0.00052 0.00096 0.00004 -0.00001 0.00004 215 3PZ -0.00060 -0.00068 -0.00004 0.00001 -0.00002 216 22 H 1S -0.00614 -0.01545 -0.00058 -0.00002 0.00001 217 2S -0.01193 -0.02043 -0.00070 -0.00007 0.00004 218 3PX -0.00007 -0.00022 -0.00001 0.00000 0.00001 219 3PY -0.00057 -0.00086 -0.00004 0.00000 -0.00002 220 3PZ 0.00018 0.00059 0.00002 0.00000 0.00001 221 23 H 1S -0.00628 -0.01661 -0.00028 -0.00010 -0.00041 222 2S -0.01362 -0.02505 -0.00031 -0.00024 -0.00069 223 3PX 0.00003 0.00021 0.00001 0.00000 0.00000 224 3PY -0.00062 -0.00091 -0.00004 0.00001 -0.00002 225 3PZ -0.00015 -0.00048 -0.00001 -0.00001 -0.00001 206 207 208 209 210 206 20 H 1S 0.21885 207 2S 0.17954 0.16485 208 3PX 0.00667 0.00436 0.00033 209 3PY 0.00301 0.00208 0.00009 0.00017 210 3PZ -0.00403 -0.00264 -0.00013 -0.00006 0.00023 211 21 H 1S -0.02363 -0.04655 0.00026 -0.00139 -0.00514 212 2S -0.05026 -0.05580 -0.00160 -0.00202 -0.00368 213 3PX -0.00412 -0.00399 -0.00004 -0.00008 0.00008 214 3PY -0.00146 -0.00199 -0.00003 0.00008 -0.00008 215 3PZ 0.00327 0.00096 0.00022 0.00002 -0.00026 216 22 H 1S -0.02814 -0.03453 -0.00072 -0.00016 0.00024 217 2S -0.03453 -0.03810 -0.00085 -0.00065 0.00015 218 3PX -0.00072 -0.00085 -0.00002 -0.00001 0.00000 219 3PY 0.00016 0.00065 0.00001 -0.00013 -0.00001 220 3PZ 0.00024 0.00015 0.00000 0.00001 -0.00001 221 23 H 1S 0.01594 0.03116 0.00048 -0.00111 0.00042 222 2S 0.02899 0.04458 0.00088 -0.00115 0.00046 223 3PX 0.00069 0.00088 0.00001 -0.00002 -0.00001 224 3PY 0.00116 0.00113 0.00003 -0.00008 0.00000 225 3PZ 0.00013 0.00044 0.00001 -0.00002 0.00001 211 212 213 214 215 211 21 H 1S 0.21882 212 2S 0.18491 0.17825 213 3PX 0.00088 0.00065 0.00015 214 3PY 0.00307 0.00217 0.00001 0.00018 215 3PZ 0.00761 0.00494 0.00002 0.00010 0.00041 216 22 H 1S 0.01594 0.02899 0.00069 -0.00116 0.00013 217 2S 0.03116 0.04457 0.00088 -0.00113 0.00044 218 3PX 0.00048 0.00088 0.00001 -0.00003 0.00001 219 3PY 0.00111 0.00115 0.00002 -0.00008 0.00002 220 3PZ 0.00042 0.00046 -0.00001 0.00000 0.00001 221 23 H 1S -0.02666 -0.03116 -0.00036 -0.00014 -0.00076 222 2S -0.03116 -0.03362 -0.00053 -0.00062 -0.00080 223 3PX -0.00036 -0.00053 -0.00001 0.00000 0.00000 224 3PY 0.00014 0.00062 0.00000 -0.00014 0.00001 225 3PZ -0.00076 -0.00080 0.00000 -0.00001 -0.00002 216 217 218 219 220 216 22 H 1S 0.21885 217 2S 0.17954 0.16485 218 3PX 0.00666 0.00436 0.00033 219 3PY -0.00301 -0.00208 -0.00009 0.00017 220 3PZ -0.00403 -0.00264 -0.00013 0.00006 0.00023 221 23 H 1S -0.02363 -0.04655 0.00026 0.00139 -0.00514 222 2S -0.05026 -0.05579 -0.00160 0.00202 -0.00368 223 3PX -0.00412 -0.00399 -0.00004 0.00008 0.00008 224 3PY 0.00146 0.00199 0.00003 0.00008 0.00008 225 3PZ 0.00327 0.00096 0.00022 -0.00002 -0.00026 221 222 223 224 225 221 23 H 1S 0.21882 222 2S 0.18491 0.17825 223 3PX 0.00088 0.00065 0.00015 224 3PY -0.00307 -0.00217 -0.00001 0.00018 225 3PZ 0.00761 0.00494 0.00002 -0.00010 0.00041 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05280 2 2S -0.01303 0.32922 3 2PX 0.00000 0.00000 0.33714 4 2PY 0.00000 0.00000 0.00000 0.40987 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40779 6 3S -0.03566 0.23381 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05580 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09098 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08287 10 4XX -0.00108 -0.00488 0.00000 0.00000 0.00000 11 4YY -0.00110 -0.00516 0.00000 0.00000 0.00000 12 4ZZ -0.00103 -0.00542 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 O 1S 0.00000 -0.00005 -0.00053 -0.00003 -0.00010 17 2S -0.00001 0.00073 0.01012 0.00081 0.00194 18 2PX -0.00024 0.01303 0.04076 0.00519 0.00870 19 2PY -0.00003 0.00132 0.00504 -0.00023 0.00072 20 2PZ -0.00003 0.00179 0.00735 0.00054 -0.00049 21 3S 0.00072 -0.00618 0.01464 -0.00180 0.00324 22 3PX -0.00258 0.02618 0.03868 0.00739 0.00945 23 3PY -0.00047 0.00419 0.00898 -0.00306 0.00144 24 3PZ -0.00029 0.00334 0.00718 0.00080 -0.00436 25 4XX -0.00017 0.00236 0.00070 0.00090 0.00105 26 4YY 0.00000 -0.00004 0.00047 0.00000 0.00008 27 4ZZ 0.00000 -0.00026 -0.00048 0.00013 0.00001 28 4XY -0.00006 0.00072 0.00162 0.00047 0.00038 29 4XZ -0.00006 0.00058 0.00059 0.00010 0.00035 30 4YZ -0.00001 0.00008 0.00028 0.00010 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00010 -0.00026 -0.00018 -0.00007 33 2PX 0.00000 -0.00038 -0.00068 -0.00020 -0.00024 34 2PY 0.00000 -0.00003 -0.00042 0.00002 -0.00015 35 2PZ 0.00000 -0.00012 -0.00025 -0.00011 -0.00001 36 3S 0.00009 -0.00077 -0.00227 -0.00149 -0.00058 37 3PX 0.00028 -0.00323 -0.00138 -0.00113 -0.00140 38 3PY 0.00001 -0.00023 -0.00233 0.00002 -0.00097 39 3PZ 0.00007 -0.00097 -0.00142 -0.00057 0.00000 40 4XX 0.00000 0.00005 0.00019 0.00000 0.00007 41 4YY 0.00000 -0.00001 -0.00007 0.00000 -0.00002 42 4ZZ 0.00000 0.00001 0.00003 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00005 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00004 0.00000 0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 4 C 1S 0.00000 -0.00015 0.00000 -0.00108 0.00000 47 2S -0.00015 0.00372 0.00000 0.02329 0.00000 48 2PX 0.00000 0.00000 0.00175 0.00000 0.00000 49 2PY -0.00108 0.02329 0.00000 0.08413 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00064 51 3S 0.00074 0.00215 0.00000 0.03121 0.00000 52 3PX 0.00000 0.00000 0.00427 0.00000 0.00000 53 3PY -0.00034 0.01172 0.00000 0.03076 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00393 55 4XX 0.00000 -0.00029 0.00000 -0.00105 0.00000 56 4YY -0.00012 0.00291 0.00000 0.00405 0.00000 57 4ZZ 0.00000 -0.00030 0.00000 -0.00081 0.00000 58 4XY 0.00000 0.00000 0.00075 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 0.00110 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 0.00006 0.00004 0.00005 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00014 0.00062 0.00002 0.00004 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00001 -0.00003 -0.00003 0.00000 73 2PX 0.00000 -0.00001 0.00001 -0.00013 0.00000 74 2PY 0.00000 -0.00008 -0.00008 -0.00025 -0.00001 75 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 3S -0.00001 -0.00017 -0.00103 0.00096 -0.00031 77 3PX 0.00001 -0.00042 0.00005 -0.00216 -0.00004 78 3PY 0.00008 -0.00233 -0.00132 -0.00409 -0.00020 79 3PZ 0.00000 -0.00007 0.00006 -0.00055 -0.00011 80 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 81 4YY 0.00000 -0.00001 -0.00001 -0.00005 0.00000 82 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 83 4XY 0.00000 0.00001 0.00001 0.00009 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 86 8 H 1S 0.00000 -0.00013 0.00000 -0.00035 -0.00010 87 2S 0.00015 -0.00235 0.00002 -0.00515 -0.00151 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00006 0.00001 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00189 0.03154 0.00034 0.01474 0.08448 92 2S -0.00152 0.01725 -0.00024 0.00980 0.05602 93 3PX 0.00000 0.00001 0.00073 -0.00001 0.00007 94 3PY -0.00003 0.00042 -0.00001 0.00039 0.00090 95 3PZ -0.00021 0.00254 0.00006 0.00096 0.00168 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00017 98 2PX 0.00000 -0.00004 -0.00001 0.00000 0.00002 99 2PY 0.00000 0.00000 0.00000 0.00001 -0.00001 100 2PZ 0.00000 -0.00017 -0.00020 0.00000 -0.00042 101 3S 0.00003 -0.00026 -0.00045 -0.00004 -0.00202 102 3PX 0.00005 -0.00105 -0.00003 0.00002 -0.00070 103 3PY 0.00000 -0.00005 -0.00004 0.00018 -0.00021 104 3PZ 0.00010 -0.00146 -0.00130 -0.00007 -0.00325 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00005 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00001 0.00001 0.00000 0.00005 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 -0.00001 -0.00001 0.00001 -0.00004 114 2PY 0.00000 0.00000 -0.00001 0.00001 -0.00001 115 2PZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 116 3S 0.00001 -0.00028 -0.00024 -0.00038 -0.00053 117 3PX 0.00002 -0.00058 -0.00003 0.00019 -0.00098 118 3PY 0.00000 -0.00021 -0.00023 0.00005 -0.00076 119 3PZ 0.00002 -0.00044 -0.00036 -0.00060 -0.00040 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00003 -0.00003 -0.00013 -0.00002 128 2PX 0.00000 -0.00005 0.00000 -0.00017 -0.00003 129 2PY 0.00000 -0.00010 -0.00004 -0.00031 -0.00003 130 2PZ 0.00000 -0.00003 -0.00002 -0.00009 -0.00001 131 3S 0.00002 -0.00073 0.00013 -0.00199 -0.00042 132 3PX 0.00003 -0.00070 -0.00006 -0.00158 -0.00079 133 3PY 0.00005 -0.00105 0.00080 -0.00049 0.00050 134 3PZ 0.00003 -0.00047 -0.00024 -0.00174 0.00002 135 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YY 0.00000 0.00001 0.00001 0.00005 0.00000 137 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 143 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 144 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 -0.00020 -0.00095 0.00004 -0.00005 147 3PX 0.00000 -0.00011 -0.00078 -0.00012 -0.00004 148 3PY 0.00001 -0.00006 -0.00040 -0.00006 0.00000 149 3PZ 0.00000 0.00000 0.00001 0.00003 -0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00005 -0.00016 0.00000 0.00000 158 2PX 0.00000 -0.00026 -0.00044 0.00000 -0.00003 159 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 161 3S 0.00010 -0.00184 -0.00196 0.00000 -0.00006 162 3PX 0.00029 -0.00405 -0.00250 0.00000 -0.00034 163 3PY 0.00000 0.00000 0.00000 -0.00019 0.00000 164 3PZ 0.00000 -0.00002 0.00016 0.00000 -0.00061 165 4XX 0.00000 0.00003 0.00013 0.00000 0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 -0.00015 -0.00057 -0.00012 -0.00039 172 2S -0.00014 0.00372 0.01173 0.00259 0.00805 173 2PX -0.00068 0.01483 0.01887 0.00774 0.02111 174 2PY -0.00013 0.00263 0.00674 -0.00076 0.00374 175 2PZ -0.00034 0.00772 0.01837 0.00385 0.00382 176 3S 0.00034 0.00184 0.01540 0.00322 0.01513 177 3PX -0.00026 0.00847 0.00379 0.00503 0.01203 178 3PY -0.00008 0.00178 0.00449 -0.00081 0.00336 179 3PZ -0.00057 0.00651 0.01045 0.00399 -0.00259 180 4XX -0.00003 0.00069 -0.00020 0.00037 0.00095 181 4YY 0.00000 -0.00023 -0.00045 -0.00001 -0.00015 182 4ZZ -0.00001 0.00008 -0.00003 0.00018 -0.00036 183 4XY -0.00002 0.00041 0.00040 0.00009 0.00056 184 4XZ -0.00006 0.00120 0.00107 0.00052 0.00016 185 4YZ -0.00001 0.00023 0.00044 0.00005 0.00011 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00007 0.00002 0.00037 0.00002 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00008 0.00007 0.00002 0.00026 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 -0.00011 -0.00019 -0.00026 -0.00006 202 2S 0.00014 -0.00216 -0.00210 -0.00466 -0.00097 203 3PX 0.00000 0.00001 0.00001 0.00002 0.00001 204 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 205 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00013 0.00034 0.00002 0.00004 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 212 2S 0.00001 -0.00031 -0.00080 0.00001 0.00022 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00001 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00006 0.00011 -0.00007 -0.00003 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.33839 7 3PX 0.00000 0.05330 8 3PY 0.00000 0.00000 0.07866 9 3PZ 0.00000 0.00000 0.00000 0.05984 10 4XX -0.00642 0.00000 0.00000 0.00000 0.00336 11 4YY -0.00283 0.00000 0.00000 0.00000 -0.00030 12 4ZZ -0.00226 0.00000 0.00000 0.00000 -0.00038 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 O 1S 0.00148 0.00027 -0.00015 0.00024 -0.00010 17 2S -0.02221 -0.00503 0.00173 -0.00284 0.00246 18 2PX 0.00983 0.00335 0.00102 0.00448 0.00149 19 2PY 0.00268 0.00026 0.00523 0.00033 0.00112 20 2PZ -0.00024 0.00903 0.00024 0.00200 0.00283 21 3S -0.06920 -0.01357 0.00109 -0.00683 0.00452 22 3PX 0.01747 0.00129 0.00160 0.00630 0.00110 23 3PY 0.00722 0.00092 0.01189 0.00069 0.00177 24 3PZ -0.00165 0.01520 0.00046 0.00462 0.00412 25 4XX 0.00257 -0.00021 0.00038 0.00059 0.00000 26 4YY 0.00058 0.00047 -0.00016 0.00017 0.00011 27 4ZZ -0.00007 0.00019 0.00015 -0.00020 -0.00012 28 4XY 0.00031 0.00005 0.00047 0.00007 0.00006 29 4XZ 0.00014 0.00004 0.00001 0.00035 0.00007 30 4YZ 0.00002 0.00012 0.00005 0.00003 0.00008 31 3 C 1S 0.00006 0.00013 0.00009 0.00003 0.00000 32 2S -0.00077 -0.00139 -0.00136 0.00000 0.00000 33 2PX -0.00328 -0.00203 -0.00037 -0.00080 0.00007 34 2PY 0.00061 -0.00259 -0.00064 -0.00045 -0.00002 35 2PZ -0.00113 -0.00177 -0.00016 0.00001 0.00002 36 3S 0.00004 -0.00158 -0.00342 -0.00007 -0.00015 37 3PX -0.00709 -0.00155 -0.00082 -0.00107 0.00001 38 3PY 0.00054 -0.00286 0.00016 -0.00066 -0.00034 39 3PZ -0.00286 -0.00005 -0.00052 0.00010 0.00019 40 4XX 0.00033 0.00025 0.00002 0.00042 0.00000 41 4YY -0.00018 -0.00074 0.00007 -0.00014 0.00000 42 4ZZ -0.00002 0.00068 -0.00005 -0.00007 0.00001 43 4XY 0.00005 -0.00014 -0.00005 0.00000 0.00000 44 4XZ -0.00007 0.00005 0.00000 0.00000 0.00001 45 4YZ 0.00000 -0.00001 -0.00003 0.00000 0.00001 46 4 C 1S 0.00074 0.00000 -0.00034 0.00000 0.00000 47 2S 0.00215 0.00000 0.01172 0.00000 -0.00029 48 2PX 0.00000 0.00427 0.00000 0.00000 0.00000 49 2PY 0.03121 0.00000 0.03076 0.00000 -0.00105 50 2PZ 0.00000 0.00000 0.00000 0.00393 0.00000 51 3S -0.02364 0.00000 0.00701 0.00000 -0.00128 52 3PX 0.00000 0.00408 0.00000 0.00000 0.00000 53 3PY 0.00701 0.00000 0.00848 0.00000 -0.00239 54 3PZ 0.00000 0.00000 0.00000 0.00728 0.00000 55 4XX -0.00128 0.00000 -0.00239 0.00000 0.00001 56 4YY 0.00459 0.00000 0.00316 0.00000 -0.00003 57 4ZZ -0.00146 0.00000 -0.00138 0.00000 0.00000 58 4XY 0.00000 0.00032 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 0.00048 0.00000 61 5 H 1S 0.00006 0.00048 -0.00007 -0.00022 0.00000 62 2S -0.00070 0.00336 -0.00002 -0.00181 0.00009 63 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00013 0.00010 -0.00002 0.00007 0.00000 67 2S 0.00112 0.00033 0.00011 0.00046 -0.00005 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S -0.00009 0.00002 -0.00010 0.00000 0.00000 72 2S 0.00154 -0.00023 0.00108 0.00011 0.00000 73 2PX -0.00023 0.00023 -0.00156 0.00022 0.00000 74 2PY -0.00346 0.00095 -0.00453 0.00014 0.00000 75 2PZ -0.00014 0.00015 -0.00030 0.00010 0.00000 76 3S 0.00974 -0.00298 0.00881 -0.00032 -0.00008 77 3PX -0.00108 0.00035 -0.00494 0.00058 0.00000 78 3PY -0.01536 0.00254 -0.01289 0.00042 -0.00012 79 3PZ -0.00068 0.00051 -0.00122 0.00030 0.00001 80 4XX 0.00001 0.00002 -0.00025 0.00004 0.00000 81 4YY -0.00045 0.00008 -0.00053 0.00003 0.00000 82 4ZZ -0.00006 0.00002 -0.00009 -0.00001 0.00000 83 4XY 0.00000 0.00004 0.00005 0.00002 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00001 0.00002 0.00003 0.00001 0.00000 86 8 H 1S -0.00332 -0.00001 -0.00273 -0.00004 0.00000 87 2S -0.01107 0.00005 -0.00765 -0.00125 0.00023 88 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 89 3PY 0.00007 0.00000 0.00020 0.00003 0.00000 90 3PZ -0.00004 0.00000 -0.00005 0.00000 0.00000 91 9 H 1S 0.03916 0.00106 0.00608 0.03943 -0.00151 92 2S 0.02127 0.00068 0.00659 0.03801 -0.00428 93 3PX 0.00000 0.00030 0.00000 0.00002 0.00000 94 3PY 0.00025 0.00000 0.00037 0.00016 -0.00002 95 3PZ 0.00127 0.00003 0.00015 0.00003 -0.00003 96 10 C 1S 0.00007 0.00004 0.00000 0.00018 0.00000 97 2S -0.00061 -0.00095 0.00004 -0.00154 0.00000 98 2PX -0.00096 -0.00004 0.00004 0.00009 0.00000 99 2PY -0.00001 0.00002 -0.00002 -0.00006 0.00000 100 2PZ -0.00140 -0.00285 0.00014 -0.00034 -0.00001 101 3S 0.00188 0.00063 0.00011 -0.00298 -0.00011 102 3PX -0.00445 0.00068 0.00012 -0.00073 -0.00005 103 3PY -0.00022 -0.00007 0.00078 -0.00026 -0.00001 104 3PZ -0.00209 -0.00176 0.00012 -0.00147 -0.00026 105 4XX 0.00003 0.00001 0.00000 0.00003 0.00000 106 4YY -0.00005 -0.00003 0.00000 -0.00007 0.00000 107 4ZZ 0.00012 0.00011 0.00000 0.00018 0.00000 108 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 109 4XZ 0.00007 0.00000 0.00000 0.00014 0.00000 110 4YZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 111 11 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 112 2S -0.00031 -0.00004 -0.00024 -0.00021 0.00000 113 2PX -0.00051 -0.00002 0.00030 -0.00036 0.00000 114 2PY -0.00006 -0.00026 0.00004 -0.00002 0.00000 115 2PZ -0.00083 0.00001 -0.00057 -0.00056 0.00000 116 3S -0.00299 -0.00094 -0.00203 -0.00107 -0.00001 117 3PX -0.00260 0.00049 0.00114 -0.00154 0.00000 118 3PY -0.00124 -0.00091 -0.00004 -0.00087 -0.00004 119 3PZ -0.00314 -0.00065 -0.00163 -0.00075 0.00000 120 4XX 0.00001 0.00000 0.00001 0.00001 0.00000 121 4YY 0.00002 -0.00001 0.00003 -0.00001 0.00000 122 4ZZ -0.00004 0.00001 -0.00006 0.00000 0.00000 123 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 125 4YZ -0.00001 -0.00003 0.00001 0.00001 0.00000 126 12 C 1S -0.00001 -0.00001 0.00006 -0.00001 0.00000 127 2S -0.00114 -0.00019 -0.00200 -0.00031 0.00000 128 2PX -0.00037 0.00008 -0.00127 0.00004 0.00000 129 2PY -0.00360 -0.00024 -0.00386 -0.00008 0.00000 130 2PZ -0.00025 -0.00041 -0.00055 -0.00007 0.00000 131 3S -0.00378 -0.00020 -0.00584 -0.00147 0.00004 132 3PX -0.00026 -0.00009 -0.00175 -0.00078 0.00003 133 3PY -0.00546 0.00028 -0.00234 0.00013 0.00015 134 3PZ -0.00122 -0.00104 -0.00266 -0.00040 0.00005 135 4XX -0.00006 -0.00004 -0.00013 0.00002 0.00000 136 4YY 0.00027 0.00002 0.00043 0.00000 0.00000 137 4ZZ -0.00006 0.00003 -0.00015 0.00000 0.00000 138 4XY 0.00004 0.00000 0.00008 0.00002 0.00000 139 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 140 4YZ 0.00003 0.00000 0.00005 0.00000 0.00000 141 13 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 142 2S -0.00021 -0.00053 -0.00005 -0.00001 0.00000 143 2PX -0.00057 -0.00082 -0.00049 -0.00002 0.00000 144 2PY -0.00022 -0.00021 -0.00003 -0.00005 0.00000 145 2PZ 0.00006 0.00004 0.00000 -0.00012 0.00000 146 3S -0.00159 -0.00288 0.00046 -0.00014 -0.00002 147 3PX -0.00121 -0.00167 -0.00025 -0.00008 0.00001 148 3PY -0.00112 -0.00059 -0.00023 -0.00010 -0.00002 149 3PZ 0.00015 0.00007 0.00003 -0.00033 0.00000 150 4XX -0.00004 0.00001 -0.00004 0.00000 0.00000 151 4YY 0.00000 -0.00002 0.00002 0.00000 0.00000 152 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 153 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00008 0.00014 0.00000 0.00000 0.00000 157 2S -0.00143 -0.00093 0.00000 -0.00006 0.00003 158 2PX -0.00406 0.00076 0.00000 -0.00037 0.00017 159 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 160 2PZ -0.00018 -0.00001 0.00000 -0.00005 0.00000 161 3S -0.00621 -0.00065 0.00000 -0.00017 0.00014 162 3PX -0.01157 0.00243 0.00000 -0.00069 0.00059 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00034 -0.00012 0.00000 -0.00060 0.00000 165 4XX 0.00036 0.00048 0.00000 0.00003 0.00000 166 4YY -0.00004 -0.00012 0.00000 -0.00001 0.00000 167 4ZZ -0.00003 -0.00009 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 169 4XZ 0.00002 0.00001 0.00000 -0.00004 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00094 0.00018 -0.00020 -0.00009 -0.00003 172 2S 0.00308 0.00268 0.00116 0.00593 0.00078 173 2PX 0.01817 0.00194 0.00451 0.01127 -0.00065 174 2PY 0.00512 0.00358 0.00117 0.00200 0.00044 175 2PZ 0.00782 0.01160 0.00271 -0.00148 0.00133 176 3S -0.01367 -0.00886 0.00230 0.00803 0.00336 177 3PX 0.00699 -0.00119 0.00424 0.00719 -0.00045 178 3PY 0.00119 0.00021 -0.00060 0.00137 0.00072 179 3PZ 0.00439 0.00620 0.00310 -0.00317 0.00163 180 4XX 0.00125 0.00043 0.00023 0.00073 0.00005 181 4YY -0.00080 -0.00075 -0.00019 -0.00026 -0.00003 182 4ZZ 0.00028 0.00020 0.00003 -0.00045 -0.00007 183 4XY 0.00025 0.00002 0.00012 0.00013 -0.00003 184 4XZ 0.00075 0.00009 0.00015 -0.00003 -0.00005 185 4YZ 0.00012 0.00013 0.00004 -0.00001 0.00002 186 16 H 1S 0.00009 0.00000 0.00023 0.00000 0.00000 187 2S 0.00164 0.00006 0.00311 0.00001 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 192 2S 0.00003 -0.00006 0.00005 0.00009 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00002 0.00008 0.00002 -0.00005 0.00000 197 2S 0.00039 0.00077 0.00018 0.00024 0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S -0.00285 -0.00227 -0.00003 -0.00071 -0.00001 202 2S -0.01093 -0.00544 -0.00285 -0.00238 -0.00027 203 3PX 0.00005 0.00001 0.00008 0.00004 0.00000 204 3PY -0.00005 -0.00003 0.00003 0.00001 0.00000 205 3PZ 0.00002 0.00004 0.00004 0.00000 0.00000 206 20 H 1S 0.00010 0.00001 0.00002 0.00003 0.00000 207 2S 0.00169 0.00078 0.00020 0.00034 -0.00002 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S -0.00073 -0.00028 -0.00009 -0.00001 0.00000 212 2S -0.00338 -0.00079 -0.00020 0.00023 -0.00009 213 3PX -0.00002 0.00001 0.00000 0.00002 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 217 2S -0.00007 0.00019 0.00011 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00009 0.00006 -0.00003 -0.00004 0.00000 222 2S 0.00127 0.00086 -0.00051 -0.00030 0.00001 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00191 12 4ZZ -0.00008 0.00195 13 4XY 0.00000 0.00000 0.00131 14 4XZ 0.00000 0.00000 0.00000 0.00189 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 16 2 O 1S 0.00000 0.00001 -0.00004 -0.00004 -0.00001 17 2S -0.00010 -0.00023 0.00074 0.00077 0.00011 18 2PX -0.00051 -0.00014 0.00100 0.00300 0.00027 19 2PY 0.00014 -0.00002 0.00064 0.00024 0.00010 20 2PZ -0.00010 0.00017 0.00023 0.00026 0.00001 21 3S 0.00024 -0.00131 0.00104 0.00077 0.00017 22 3PX -0.00202 0.00035 0.00039 0.00154 0.00015 23 3PY -0.00035 -0.00015 0.00135 0.00019 0.00020 24 3PZ -0.00044 -0.00080 0.00009 0.00160 0.00006 25 4XX -0.00006 -0.00001 0.00005 0.00007 0.00003 26 4YY -0.00003 0.00000 0.00003 0.00000 0.00000 27 4ZZ 0.00000 0.00002 0.00000 0.00001 0.00000 28 4XY 0.00001 -0.00003 -0.00002 0.00011 -0.00001 29 4XZ -0.00002 0.00000 0.00002 0.00000 0.00001 30 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00001 0.00003 0.00000 0.00001 33 2PX -0.00003 0.00003 0.00007 0.00004 0.00002 34 2PY 0.00000 0.00002 0.00001 0.00000 0.00000 35 2PZ -0.00001 0.00001 0.00004 0.00001 0.00000 36 3S -0.00013 0.00017 0.00010 -0.00007 0.00002 37 3PX -0.00024 0.00038 0.00010 0.00007 0.00003 38 3PY 0.00003 0.00017 -0.00004 -0.00002 -0.00001 39 3PZ -0.00010 0.00000 0.00006 -0.00001 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 -0.00012 0.00000 0.00000 0.00000 0.00000 47 2S 0.00291 -0.00030 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00075 0.00000 0.00000 49 2PY 0.00405 -0.00081 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00110 51 3S 0.00459 -0.00146 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00032 0.00000 0.00000 53 3PY 0.00316 -0.00138 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 55 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00005 0.00000 0.00000 0.00000 57 4ZZ -0.00005 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00004 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 -0.00011 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00011 -0.00001 -0.00009 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00001 -0.00001 0.00002 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 74 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00010 0.00004 -0.00004 0.00000 0.00000 77 3PX 0.00003 0.00003 0.00013 -0.00001 0.00003 78 3PY 0.00014 0.00005 0.00012 -0.00001 0.00002 79 3PZ 0.00001 -0.00001 0.00001 0.00002 -0.00002 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00005 87 2S -0.00026 0.00013 0.00000 0.00000 0.00028 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00107 0.00431 0.00003 0.00012 0.00165 92 2S -0.00185 0.00565 0.00000 0.00005 0.00038 93 3PX 0.00000 0.00000 0.00002 -0.00006 0.00000 94 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 95 3PZ -0.00008 0.00003 0.00000 0.00000 0.00006 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00002 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00010 0.00000 0.00003 0.00000 101 3S -0.00009 0.00039 0.00000 -0.00007 0.00000 102 3PX -0.00006 0.00026 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00002 -0.00001 0.00000 -0.00004 104 3PZ -0.00016 0.00068 0.00000 -0.00005 0.00001 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00001 0.00002 -0.00001 -0.00001 -0.00001 117 3PX -0.00003 0.00008 0.00000 0.00000 0.00002 118 3PY 0.00003 0.00000 0.00000 -0.00001 0.00001 119 3PZ -0.00004 0.00007 0.00000 -0.00001 -0.00002 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00001 0.00000 0.00001 129 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 130 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 131 3S -0.00003 0.00000 0.00004 0.00001 0.00007 132 3PX -0.00006 0.00004 0.00002 0.00000 0.00007 133 3PY 0.00000 -0.00011 0.00008 0.00004 0.00006 134 3PZ -0.00007 0.00001 0.00004 0.00000 -0.00001 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00002 -0.00001 0.00000 0.00000 147 3PX -0.00004 0.00003 -0.00001 0.00000 0.00000 148 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00002 0.00000 -0.00002 0.00000 162 3PX -0.00004 -0.00006 0.00000 -0.00004 0.00000 163 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 -0.00002 -0.00006 -0.00001 172 2S -0.00021 -0.00008 0.00039 0.00115 0.00020 173 2PX -0.00035 0.00004 0.00043 0.00151 0.00037 174 2PY -0.00001 0.00008 0.00012 0.00050 0.00007 175 2PZ -0.00020 -0.00046 0.00043 0.00023 0.00006 176 3S -0.00075 -0.00150 0.00020 0.00115 0.00012 177 3PX -0.00034 0.00016 0.00003 0.00014 0.00014 178 3PY -0.00026 -0.00035 0.00022 0.00028 0.00007 179 3PZ -0.00058 -0.00080 0.00015 -0.00008 -0.00001 180 4XX -0.00004 -0.00005 -0.00002 -0.00007 0.00001 181 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 182 4ZZ -0.00002 0.00002 -0.00002 0.00000 -0.00001 183 4XY 0.00000 -0.00002 0.00000 0.00005 0.00000 184 4XZ -0.00002 -0.00001 0.00002 0.00004 0.00000 185 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 186 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00005 -0.00001 0.00004 0.00000 0.00002 202 2S 0.00082 -0.00020 0.00009 -0.00003 0.00009 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00001 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00006 -0.00001 0.00003 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S -0.00001 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07586 17 2S -0.04130 0.49615 18 2PX 0.00000 0.00000 0.59318 19 2PY 0.00000 0.00000 0.00000 0.66288 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.77328 21 3S -0.04204 0.45994 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.17929 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21540 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.26457 25 4XX -0.00055 -0.00045 0.00000 0.00000 0.00000 26 4YY -0.00041 -0.00498 0.00000 0.00000 0.00000 27 4ZZ -0.00041 -0.00523 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 -0.00001 -0.00005 -0.00024 -0.00005 32 2S -0.00002 0.00031 0.00268 0.01336 0.00245 33 2PX -0.00015 0.00294 0.00006 0.01258 0.00216 34 2PY -0.00046 0.00883 0.01063 0.02402 0.01003 35 2PZ -0.00011 0.00214 0.00210 0.01000 -0.00034 36 3S 0.00108 -0.01642 0.00169 0.00977 0.00113 37 3PX 0.00013 -0.00151 -0.00065 0.00435 0.00170 38 3PY -0.00016 0.00055 0.00403 0.00023 0.00565 39 3PZ 0.00005 -0.00061 0.00182 0.00341 0.00318 40 4XX 0.00001 -0.00035 0.00000 0.00008 0.00032 41 4YY -0.00009 0.00208 0.00158 -0.00056 0.00168 42 4ZZ 0.00001 -0.00025 0.00012 -0.00012 0.00013 43 4XY -0.00005 0.00108 -0.00009 0.00257 0.00140 44 4XZ -0.00001 0.00024 0.00001 0.00102 -0.00001 45 4YZ -0.00005 0.00113 0.00131 0.00236 -0.00003 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00001 -0.00008 0.00000 48 2PX 0.00000 -0.00003 0.00001 -0.00008 0.00000 49 2PY 0.00000 -0.00003 -0.00013 -0.00025 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 3S -0.00009 0.00154 -0.00023 -0.00346 -0.00014 52 3PX 0.00002 -0.00023 0.00023 0.00095 0.00015 53 3PY -0.00010 0.00108 -0.00156 -0.00453 -0.00030 54 3PZ 0.00000 0.00011 0.00022 0.00014 0.00010 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00001 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 -0.00004 0.00001 -0.00003 -0.00027 62 2S 0.00001 -0.00026 0.00070 -0.00096 -0.00771 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 -0.00007 -0.00021 -0.00004 0.00002 67 2S 0.00008 -0.00144 -0.00446 -0.00120 0.00066 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00002 0.00039 0.00000 -0.00125 0.00000 77 3PX 0.00000 0.00000 -0.00019 0.00000 0.00000 78 3PY 0.00003 -0.00075 0.00000 -0.00634 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00003 0.00007 0.00014 -0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 -0.00007 0.00000 0.00000 -0.00024 92 2S 0.00013 -0.00201 0.00018 -0.00001 -0.00544 93 3PX 0.00000 0.00000 0.00001 0.00000 0.00001 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 -0.00007 0.00020 0.00002 0.00034 102 3PX 0.00000 -0.00004 -0.00004 -0.00003 0.00018 103 3PY 0.00000 -0.00001 -0.00005 0.00002 -0.00003 104 3PZ 0.00001 -0.00013 0.00023 0.00003 0.00031 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00001 0.00000 0.00000 -0.00002 117 3PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 118 3PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 119 3PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 -0.00002 -0.00001 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00002 0.00005 0.00000 133 3PY 0.00000 -0.00001 -0.00005 0.00002 -0.00001 134 3PZ 0.00000 0.00000 0.00001 0.00001 0.00001 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00003 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00008 -0.00001 -0.00001 163 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 173 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00002 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 176 3S -0.00001 0.00030 -0.00307 -0.00006 -0.00088 177 3PX -0.00003 0.00037 -0.00284 0.00012 -0.00024 178 3PY -0.00001 0.00010 -0.00024 -0.00032 -0.00007 179 3PZ 0.00001 -0.00008 -0.00032 -0.00003 0.00064 180 4XX 0.00000 0.00000 0.00002 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00001 0.00000 -0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00001 0.00014 -0.00026 0.00019 -0.00001 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.78414 22 3PX 0.00000 0.22554 23 3PY 0.00000 0.00000 0.28142 24 3PZ 0.00000 0.00000 0.00000 0.36598 25 4XX -0.00149 0.00000 0.00000 0.00000 0.00112 26 4YY -0.01313 0.00000 0.00000 0.00000 -0.00011 27 4ZZ -0.00751 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00078 -0.00031 -0.00321 -0.00035 0.00000 32 2S -0.01363 0.00301 0.03177 0.00360 -0.00017 33 2PX 0.00382 -0.00308 0.01646 0.00161 -0.00013 34 2PY 0.00871 0.00949 0.01953 0.01181 -0.00049 35 2PZ 0.00264 0.00132 0.01345 -0.00485 0.00003 36 3S -0.06063 0.00142 0.02264 0.00041 -0.00004 37 3PX -0.00414 -0.00100 0.00660 0.00249 -0.00042 38 3PY -0.00271 0.00429 0.00002 0.00918 -0.00031 39 3PZ -0.00299 0.00269 0.00531 0.00890 -0.00012 40 4XX -0.00180 -0.00103 0.00044 0.00123 0.00004 41 4YY 0.00640 0.00192 -0.00103 0.00255 -0.00013 42 4ZZ -0.00142 0.00075 -0.00023 -0.00133 -0.00002 43 4XY 0.00079 0.00044 0.00101 0.00091 0.00000 44 4XZ 0.00011 -0.00004 0.00064 0.00019 0.00000 45 4YZ 0.00095 0.00085 0.00097 0.00099 -0.00004 46 4 C 1S -0.00001 0.00001 0.00008 0.00000 0.00000 47 2S -0.00017 -0.00042 -0.00233 -0.00007 0.00000 48 2PX -0.00103 0.00005 -0.00132 0.00006 0.00000 49 2PY 0.00095 -0.00216 -0.00409 -0.00055 -0.00003 50 2PZ -0.00031 -0.00004 -0.00020 -0.00011 0.00000 51 3S 0.00974 -0.00107 -0.01536 -0.00068 0.00001 52 3PX -0.00298 0.00035 0.00254 0.00051 0.00002 53 3PY 0.00881 -0.00494 -0.01289 -0.00122 -0.00025 54 3PZ -0.00032 0.00058 0.00042 0.00030 0.00004 55 4XX -0.00008 0.00000 -0.00012 0.00001 0.00000 56 4YY 0.00010 0.00003 0.00014 0.00001 0.00000 57 4ZZ 0.00004 0.00003 0.00005 -0.00001 0.00000 58 4XY -0.00004 0.00013 0.00012 0.00001 0.00000 59 4XZ 0.00000 -0.00001 -0.00001 0.00002 0.00000 60 4YZ 0.00000 0.00003 0.00002 -0.00002 0.00000 61 5 H 1S -0.00161 0.00049 -0.00042 -0.00655 -0.00001 62 2S -0.00278 0.00343 -0.00323 -0.03078 -0.00031 63 3PX 0.00001 0.00000 0.00002 0.00003 0.00000 64 3PY -0.00001 -0.00001 0.00003 0.00017 0.00000 65 3PZ -0.00001 0.00002 0.00006 -0.00001 0.00000 66 6 H 1S -0.00206 -0.00424 -0.00038 0.00056 0.00012 67 2S -0.00489 -0.01634 -0.00332 0.00297 0.00097 68 3PX -0.00001 0.00002 0.00009 0.00001 0.00000 69 3PY 0.00001 0.00012 0.00004 -0.00001 0.00000 70 3PZ 0.00001 0.00001 0.00001 -0.00001 0.00000 71 7 O 1S -0.00002 0.00000 0.00003 0.00000 0.00000 72 2S 0.00039 0.00000 -0.00075 0.00000 0.00000 73 2PX 0.00000 -0.00019 0.00000 0.00000 0.00000 74 2PY -0.00125 0.00000 -0.00634 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00654 0.00000 -0.00608 0.00000 -0.00003 77 3PX 0.00000 -0.00167 0.00000 0.00000 0.00000 78 3PY -0.00608 0.00000 -0.02514 0.00000 -0.00010 79 3PZ 0.00000 0.00000 0.00000 0.00035 0.00000 80 4XX -0.00003 0.00000 -0.00010 0.00000 0.00000 81 4YY -0.00030 0.00000 0.00010 0.00000 0.00000 82 4ZZ 0.00002 0.00000 -0.00002 0.00000 0.00000 83 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 86 8 H 1S 0.00002 0.00002 0.00004 0.00000 0.00000 87 2S 0.00042 0.00047 0.00124 -0.00014 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00253 0.00088 -0.00001 -0.00494 0.00002 92 2S -0.01083 0.00419 0.00001 -0.02101 0.00001 93 3PX 0.00004 0.00008 0.00000 0.00009 0.00000 94 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 3PZ -0.00004 0.00009 0.00000 0.00003 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00003 -0.00011 -0.00001 -0.00006 0.00000 98 2PX -0.00011 -0.00018 -0.00003 -0.00009 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ -0.00011 -0.00017 -0.00002 0.00002 0.00000 101 3S -0.00072 0.00181 0.00011 0.00261 0.00001 102 3PX -0.00072 -0.00004 -0.00035 0.00121 0.00000 103 3PY -0.00001 -0.00020 0.00015 -0.00015 -0.00001 104 3PZ -0.00118 0.00140 0.00008 0.00138 0.00001 105 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX -0.00001 0.00000 -0.00002 0.00001 0.00000 114 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 116 3S 0.00005 -0.00009 0.00007 -0.00017 0.00000 117 3PX -0.00012 -0.00001 -0.00031 0.00000 -0.00001 118 3PY -0.00007 -0.00019 -0.00013 -0.00007 0.00000 119 3PZ 0.00012 0.00008 0.00004 -0.00003 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00002 0.00002 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00035 0.00008 0.00000 -0.00005 0.00000 132 3PX -0.00007 0.00022 0.00042 0.00000 0.00000 133 3PY -0.00010 -0.00027 0.00017 -0.00013 -0.00001 134 3PZ -0.00008 0.00003 0.00007 0.00013 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00004 0.00003 0.00000 0.00000 147 3PX 0.00000 0.00004 0.00007 0.00000 0.00000 148 3PY 0.00000 0.00003 0.00002 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00005 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00016 0.00057 -0.00004 -0.00005 0.00000 162 3PX 0.00052 0.00131 -0.00007 -0.00011 -0.00001 163 3PY 0.00003 0.00006 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00008 0.00000 0.00014 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00001 0.00005 0.00000 0.00001 0.00000 172 2S -0.00043 -0.00152 -0.00004 -0.00023 0.00001 173 2PX -0.00213 -0.00539 -0.00005 -0.00075 0.00009 174 2PY 0.00001 -0.00004 -0.00005 -0.00002 0.00000 175 2PZ 0.00006 -0.00016 -0.00001 0.00031 0.00001 176 3S -0.00020 -0.01720 -0.00030 -0.00466 -0.00007 177 3PX -0.00058 -0.01025 0.00040 -0.00117 0.00036 178 3PY 0.00037 -0.00095 -0.00145 -0.00027 0.00000 179 3PZ -0.00040 -0.00110 -0.00010 0.00392 0.00001 180 4XX 0.00006 0.00062 -0.00001 0.00004 0.00001 181 4YY 0.00001 -0.00004 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 184 4XZ -0.00002 -0.00003 0.00000 0.00002 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00004 -0.00004 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00015 0.00016 -0.00001 -0.00013 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S -0.00004 -0.00018 -0.00003 0.00000 0.00000 202 2S 0.00113 -0.00171 0.00111 0.00004 -0.00005 203 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S -0.00001 -0.00005 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00001 0.00010 0.00000 -0.00003 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00273 27 4ZZ -0.00004 0.00072 28 4XY 0.00000 0.00000 0.00150 29 4XZ 0.00000 0.00000 0.00000 0.00053 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 31 3 C 1S -0.00016 0.00000 -0.00007 -0.00001 -0.00008 32 2S 0.00275 -0.00007 0.00075 0.00013 0.00087 33 2PX 0.00198 0.00006 0.00002 0.00001 0.00061 34 2PY 0.00167 -0.00004 0.00025 0.00012 0.00085 35 2PZ 0.00159 -0.00004 0.00035 0.00004 0.00007 36 3S 0.00272 0.00046 0.00025 0.00003 0.00025 37 3PX 0.00083 0.00017 0.00012 0.00006 0.00011 38 3PY 0.00003 0.00041 0.00004 -0.00001 0.00005 39 3PZ 0.00071 -0.00016 0.00008 0.00002 0.00027 40 4XX -0.00002 -0.00003 0.00000 0.00000 -0.00001 41 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 42 4ZZ -0.00002 0.00002 -0.00002 0.00000 0.00001 43 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 44 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00001 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00001 0.00000 0.00001 49 2PY -0.00005 -0.00001 0.00009 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00045 -0.00006 0.00000 0.00000 0.00001 52 3PX 0.00008 0.00002 0.00004 0.00000 0.00002 53 3PY -0.00053 -0.00009 0.00005 0.00000 0.00003 54 3PZ 0.00003 -0.00001 0.00002 0.00000 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00001 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 0.00007 0.00000 0.00002 0.00002 62 2S -0.00015 0.00062 0.00001 0.00008 -0.00016 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 -0.00001 0.00005 0.00000 0.00000 67 2S -0.00031 -0.00024 0.00000 -0.00001 0.00001 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00030 0.00002 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 78 3PY 0.00010 -0.00002 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 -0.00001 0.00000 -0.00001 -0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00007 0.00000 0.00009 0.00000 92 2S -0.00001 0.00059 0.00000 0.00015 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00001 0.00000 0.00001 0.00001 102 3PX -0.00003 0.00004 0.00000 0.00004 0.00000 103 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 104 3PZ 0.00001 0.00003 0.00000 0.00001 0.00001 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00001 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 0.00011 -0.00002 0.00002 -0.00001 0.00000 177 3PX -0.00012 -0.00005 0.00003 0.00003 0.00000 178 3PY 0.00000 0.00000 -0.00007 0.00000 -0.00001 179 3PZ 0.00003 -0.00001 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00002 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05006 32 2S -0.01466 0.34952 33 2PX 0.00000 0.00000 0.41422 34 2PY 0.00000 0.00000 0.00000 0.29621 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.42294 36 3S -0.02612 0.19818 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07944 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03778 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07324 40 4XX -0.00112 -0.00468 0.00000 0.00000 0.00000 41 4YY -0.00103 -0.00731 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00587 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 -0.00038 -0.00003 -0.00012 48 2PX 0.00000 -0.00026 -0.00068 -0.00042 -0.00025 49 2PY 0.00000 -0.00018 -0.00020 0.00002 -0.00011 50 2PZ 0.00000 -0.00007 -0.00024 -0.00015 -0.00001 51 3S 0.00006 -0.00077 -0.00328 0.00061 -0.00113 52 3PX 0.00013 -0.00139 -0.00203 -0.00259 -0.00177 53 3PY 0.00009 -0.00136 -0.00037 -0.00064 -0.00016 54 3PZ 0.00003 0.00000 -0.00080 -0.00045 0.00001 55 4XX 0.00000 0.00000 0.00007 -0.00002 0.00002 56 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 57 4ZZ 0.00000 0.00001 0.00003 0.00002 0.00001 58 4XY 0.00000 0.00003 0.00007 0.00001 0.00004 59 4XZ 0.00000 0.00000 0.00004 0.00000 0.00001 60 4YZ 0.00000 0.00001 0.00002 0.00000 0.00000 61 5 H 1S -0.00191 0.03365 0.00167 0.00000 0.09795 62 2S -0.00124 0.01753 0.00153 0.00000 0.06367 63 3PX 0.00000 0.00006 0.00086 0.00000 0.00006 64 3PY 0.00000 0.00000 0.00000 0.00058 0.00000 65 3PZ -0.00023 0.00307 0.00007 0.00000 0.00282 66 6 H 1S -0.00193 0.03453 0.09318 0.00000 0.00825 67 2S -0.00161 0.02214 0.05796 0.00000 0.00675 68 3PX -0.00022 0.00290 0.00247 0.00000 0.00045 69 3PY 0.00000 0.00000 0.00000 0.00051 0.00000 70 3PZ -0.00002 0.00026 0.00037 0.00000 0.00067 71 7 O 1S 0.00000 -0.00002 -0.00015 -0.00046 -0.00011 72 2S -0.00001 0.00031 0.00294 0.00883 0.00214 73 2PX -0.00005 0.00268 0.00006 0.01063 0.00210 74 2PY -0.00024 0.01336 0.01258 0.02402 0.01000 75 2PZ -0.00005 0.00245 0.00216 0.01003 -0.00034 76 3S 0.00078 -0.01363 0.00382 0.00871 0.00264 77 3PX -0.00031 0.00301 -0.00308 0.00949 0.00132 78 3PY -0.00321 0.03177 0.01646 0.01954 0.01345 79 3PZ -0.00035 0.00359 0.00161 0.01180 -0.00485 80 4XX 0.00000 -0.00017 -0.00013 -0.00049 0.00003 81 4YY -0.00016 0.00275 0.00198 0.00167 0.00159 82 4ZZ 0.00000 -0.00007 0.00006 -0.00004 -0.00004 83 4XY -0.00007 0.00075 0.00002 0.00025 0.00035 84 4XZ -0.00001 0.00013 0.00001 0.00012 0.00004 85 4YZ -0.00008 0.00087 0.00061 0.00085 0.00007 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00022 0.00026 0.00020 0.00031 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00022 0.00026 0.00020 0.00031 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00003 0.00010 0.00003 -0.00004 102 3PX 0.00001 -0.00027 -0.00017 0.00002 -0.00019 103 3PY 0.00000 0.00000 -0.00002 -0.00001 0.00000 104 3PZ 0.00000 0.00003 0.00007 0.00003 -0.00001 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00003 0.00010 0.00003 -0.00004 117 3PX 0.00001 -0.00027 -0.00017 0.00002 -0.00019 118 3PY 0.00000 0.00000 -0.00002 -0.00001 0.00000 119 3PZ 0.00000 0.00003 0.00007 0.00003 -0.00001 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00002 0.00011 -0.00002 0.00000 132 3PX 0.00000 0.00003 -0.00003 -0.00003 0.00001 133 3PY 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 134 3PZ 0.00000 -0.00001 -0.00003 0.00000 0.00001 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00002 0.00011 -0.00002 0.00000 177 3PX 0.00000 0.00003 -0.00003 -0.00003 0.00001 178 3PY 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 179 3PZ 0.00000 -0.00001 -0.00003 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.20685 37 3PX 0.00000 0.05403 38 3PY 0.00000 0.00000 0.02739 39 3PZ 0.00000 0.00000 0.00000 0.05226 40 4XX -0.00225 0.00000 0.00000 0.00000 0.00288 41 4YY -0.00770 0.00000 0.00000 0.00000 -0.00029 42 4ZZ -0.00093 0.00000 0.00000 0.00000 -0.00038 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 0.00009 0.00028 0.00001 0.00007 0.00000 47 2S -0.00077 -0.00323 -0.00023 -0.00097 0.00005 48 2PX -0.00227 -0.00138 -0.00233 -0.00142 0.00019 49 2PY -0.00149 -0.00113 0.00002 -0.00057 0.00000 50 2PZ -0.00058 -0.00140 -0.00097 0.00000 0.00007 51 3S 0.00004 -0.00709 0.00054 -0.00286 0.00033 52 3PX -0.00158 -0.00155 -0.00286 -0.00005 0.00025 53 3PY -0.00342 -0.00082 0.00016 -0.00052 0.00002 54 3PZ -0.00007 -0.00107 -0.00066 0.00010 0.00042 55 4XX -0.00015 0.00001 -0.00034 0.00019 0.00000 56 4YY -0.00013 -0.00024 0.00003 -0.00010 0.00000 57 4ZZ 0.00017 0.00038 0.00017 0.00000 0.00000 58 4XY 0.00010 0.00010 -0.00004 0.00006 0.00000 59 4XZ -0.00007 0.00007 -0.00002 -0.00001 0.00001 60 4YZ 0.00002 0.00003 -0.00001 0.00000 0.00000 61 5 H 1S 0.04270 0.00035 0.00000 0.03918 -0.00149 62 2S 0.03129 0.00059 0.00000 0.02767 -0.00526 63 3PX 0.00003 0.00047 0.00000 0.00001 0.00000 64 3PY 0.00000 0.00000 0.00023 0.00000 0.00000 65 3PZ 0.00134 0.00000 0.00000 0.00015 -0.00006 66 6 H 1S 0.03600 0.04350 0.00000 0.00134 0.00605 67 2S 0.02130 0.03817 0.00000 0.00139 0.00735 68 3PX 0.00117 0.00010 0.00000 0.00002 0.00006 69 3PY 0.00000 0.00000 0.00012 0.00000 0.00000 70 3PZ 0.00014 0.00007 0.00000 0.00037 -0.00001 71 7 O 1S 0.00108 0.00013 -0.00016 0.00005 0.00001 72 2S -0.01642 -0.00151 0.00055 -0.00061 -0.00035 73 2PX 0.00169 -0.00065 0.00403 0.00182 0.00000 74 2PY 0.00977 0.00435 0.00023 0.00341 0.00008 75 2PZ 0.00113 0.00170 0.00565 0.00318 0.00032 76 3S -0.06063 -0.00414 -0.00271 -0.00299 -0.00180 77 3PX 0.00142 -0.00100 0.00429 0.00269 -0.00103 78 3PY 0.02264 0.00660 0.00002 0.00530 0.00044 79 3PZ 0.00041 0.00249 0.00918 0.00891 0.00123 80 4XX -0.00004 -0.00042 -0.00031 -0.00012 0.00004 81 4YY 0.00272 0.00083 0.00003 0.00071 -0.00002 82 4ZZ 0.00046 0.00017 0.00041 -0.00016 -0.00003 83 4XY 0.00025 0.00012 0.00004 0.00008 0.00000 84 4XZ 0.00003 0.00006 -0.00001 0.00002 0.00000 85 4YZ 0.00025 0.00011 0.00005 0.00027 -0.00001 86 8 H 1S 0.00014 0.00019 0.00022 0.00001 0.00000 87 2S 0.00119 0.00174 0.00136 0.00026 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00014 0.00019 0.00022 0.00001 0.00000 92 2S 0.00119 0.00174 0.00136 0.00026 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00001 0.00001 -0.00002 0.00000 98 2PX -0.00025 0.00067 0.00000 -0.00038 0.00000 99 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 100 2PZ 0.00002 0.00002 0.00001 0.00000 0.00000 101 3S 0.00017 0.00057 0.00017 0.00006 0.00001 102 3PX -0.00203 0.00304 0.00010 -0.00161 0.00005 103 3PY -0.00001 0.00000 0.00005 0.00003 0.00000 104 3PZ 0.00012 0.00038 0.00009 -0.00001 0.00001 105 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00001 0.00001 -0.00002 0.00000 113 2PX -0.00025 0.00067 0.00000 -0.00039 0.00000 114 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 115 2PZ 0.00002 0.00002 0.00001 0.00000 0.00000 116 3S 0.00017 0.00057 0.00017 0.00006 0.00001 117 3PX -0.00203 0.00304 0.00010 -0.00161 0.00005 118 3PY -0.00001 0.00000 0.00005 0.00003 0.00000 119 3PZ 0.00012 0.00038 0.00009 -0.00001 0.00001 120 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00004 0.00001 -0.00001 0.00001 0.00000 128 2PX 0.00017 -0.00003 0.00008 0.00003 0.00000 129 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 -0.00001 0.00000 0.00003 0.00000 131 3S 0.00035 -0.00028 -0.00051 0.00011 -0.00005 132 3PX 0.00056 -0.00024 0.00021 0.00009 -0.00004 133 3PY -0.00004 -0.00044 0.00000 0.00003 -0.00004 134 3PZ -0.00005 -0.00006 0.00001 0.00032 0.00000 135 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00004 0.00002 0.00000 0.00000 0.00000 147 3PX -0.00005 0.00005 -0.00001 -0.00002 0.00000 148 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00004 0.00002 0.00000 0.00000 0.00000 162 3PX -0.00005 0.00005 -0.00001 -0.00002 0.00000 163 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00004 0.00001 -0.00001 0.00001 0.00000 173 2PX 0.00017 -0.00003 0.00008 0.00003 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00001 0.00000 0.00003 0.00000 176 3S 0.00035 -0.00028 -0.00051 0.00011 -0.00005 177 3PX 0.00056 -0.00024 0.00021 0.00009 -0.00004 178 3PY -0.00004 -0.00044 0.00000 0.00003 -0.00004 179 3PZ -0.00005 -0.00006 0.00001 0.00032 0.00000 180 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00017 -0.00014 0.00000 -0.00001 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 192 2S 0.00000 0.00001 -0.00002 -0.00007 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 197 2S 0.00000 0.00001 -0.00002 -0.00007 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00017 -0.00014 0.00000 -0.00001 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00359 42 4ZZ -0.00046 0.00335 43 4XY 0.00000 0.00000 0.00264 44 4XZ 0.00000 0.00000 0.00000 0.00107 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00282 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00001 0.00001 0.00000 0.00000 48 2PX -0.00007 0.00003 0.00005 0.00004 -0.00001 49 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 2PZ -0.00002 0.00000 0.00001 0.00001 0.00000 51 3S -0.00018 -0.00002 0.00005 -0.00007 0.00000 52 3PX -0.00074 0.00068 -0.00014 0.00005 -0.00001 53 3PY 0.00007 -0.00005 -0.00005 0.00000 -0.00002 54 3PZ -0.00014 -0.00007 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00154 0.00718 0.00000 0.00008 0.00000 62 2S -0.00377 0.00952 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 64 3PY 0.00000 0.00000 0.00001 0.00000 -0.00002 65 3PZ -0.00005 0.00006 0.00000 0.00000 0.00000 66 6 H 1S -0.00134 -0.00170 0.00000 0.00106 0.00000 67 2S -0.00233 -0.00525 0.00000 0.00025 0.00000 68 3PX -0.00004 -0.00008 0.00000 0.00002 0.00000 69 3PY 0.00000 0.00000 -0.00004 0.00000 0.00003 70 3PZ -0.00001 -0.00001 0.00000 -0.00004 0.00000 71 7 O 1S -0.00009 0.00001 -0.00005 -0.00001 -0.00005 72 2S 0.00208 -0.00025 0.00108 0.00024 0.00113 73 2PX 0.00158 0.00012 -0.00009 0.00001 0.00131 74 2PY -0.00056 -0.00012 0.00257 0.00102 0.00236 75 2PZ 0.00168 0.00013 0.00140 0.00000 -0.00002 76 3S 0.00640 -0.00142 0.00079 0.00011 0.00095 77 3PX 0.00192 0.00075 0.00044 -0.00004 0.00085 78 3PY -0.00103 -0.00023 0.00101 0.00064 0.00097 79 3PZ 0.00255 -0.00133 0.00091 0.00019 0.00099 80 4XX -0.00013 -0.00002 0.00000 0.00000 -0.00004 81 4YY -0.00007 -0.00002 0.00013 0.00015 0.00016 82 4ZZ -0.00005 0.00002 -0.00003 0.00000 0.00000 83 4XY 0.00010 -0.00002 -0.00001 0.00000 0.00005 84 4XZ -0.00005 0.00000 0.00000 0.00000 -0.00001 85 4YZ 0.00010 0.00001 0.00012 0.00000 0.00001 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 -0.00006 0.00001 -0.00001 -0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 -0.00006 0.00001 -0.00001 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 -0.00001 0.00001 0.00000 0.00000 102 3PX 0.00001 -0.00001 0.00000 0.00002 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 -0.00001 0.00001 0.00000 0.00000 117 3PX 0.00001 -0.00001 0.00000 0.00002 0.00000 118 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00001 0.00002 -0.00001 0.00000 0.00000 132 3PX 0.00001 0.00001 -0.00002 0.00000 0.00000 133 3PY 0.00000 0.00002 -0.00001 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00002 -0.00001 0.00000 0.00000 177 3PX 0.00001 0.00001 -0.00002 0.00000 0.00000 178 3PY 0.00000 0.00002 -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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05280 47 2S -0.01303 0.32922 48 2PX 0.00000 0.00000 0.33715 49 2PY 0.00000 0.00000 0.00000 0.40987 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40779 51 3S -0.03566 0.23380 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.05580 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09098 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.08287 55 4XX -0.00108 -0.00488 0.00000 0.00000 0.00000 56 4YY -0.00110 -0.00516 0.00000 0.00000 0.00000 57 4ZZ -0.00103 -0.00542 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 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 0.00006 0.00004 0.00005 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00014 0.00062 0.00002 0.00004 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 -0.00005 -0.00053 -0.00003 -0.00010 72 2S -0.00001 0.00073 0.01012 0.00081 0.00194 73 2PX -0.00024 0.01303 0.04076 0.00519 0.00870 74 2PY -0.00003 0.00132 0.00504 -0.00023 0.00072 75 2PZ -0.00003 0.00179 0.00735 0.00054 -0.00049 76 3S 0.00072 -0.00618 0.01464 -0.00180 0.00324 77 3PX -0.00258 0.02618 0.03869 0.00739 0.00945 78 3PY -0.00047 0.00419 0.00897 -0.00306 0.00144 79 3PZ -0.00029 0.00334 0.00718 0.00080 -0.00436 80 4XX -0.00017 0.00236 0.00070 0.00090 0.00105 81 4YY 0.00000 -0.00004 0.00047 0.00000 0.00008 82 4ZZ 0.00000 -0.00026 -0.00048 0.00013 0.00001 83 4XY -0.00006 0.00072 0.00162 0.00047 0.00038 84 4XZ -0.00006 0.00058 0.00059 0.00010 0.00035 85 4YZ -0.00001 0.00008 0.00028 0.00010 0.00000 86 8 H 1S -0.00189 0.03154 0.00034 0.01475 0.08447 87 2S -0.00152 0.01725 -0.00024 0.00981 0.05602 88 3PX 0.00000 0.00001 0.00073 -0.00001 0.00007 89 3PY -0.00003 0.00042 -0.00001 0.00039 0.00091 90 3PZ -0.00021 0.00254 0.00006 0.00096 0.00168 91 9 H 1S 0.00000 -0.00013 0.00000 -0.00035 -0.00010 92 2S 0.00015 -0.00235 0.00002 -0.00515 -0.00151 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00001 0.00000 0.00006 0.00001 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 -0.00001 -0.00001 0.00001 -0.00004 99 2PY 0.00000 0.00000 -0.00001 0.00001 -0.00001 100 2PZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 101 3S 0.00001 -0.00028 -0.00024 -0.00038 -0.00053 102 3PX 0.00002 -0.00058 -0.00003 0.00019 -0.00098 103 3PY 0.00000 -0.00021 -0.00023 0.00005 -0.00076 104 3PZ 0.00002 -0.00044 -0.00036 -0.00060 -0.00040 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00017 113 2PX 0.00000 -0.00004 -0.00001 0.00000 0.00002 114 2PY 0.00000 0.00000 0.00000 0.00001 -0.00001 115 2PZ 0.00000 -0.00017 -0.00020 0.00000 -0.00042 116 3S 0.00003 -0.00026 -0.00045 -0.00004 -0.00202 117 3PX 0.00005 -0.00105 -0.00003 0.00002 -0.00070 118 3PY 0.00000 -0.00005 -0.00004 0.00018 -0.00021 119 3PZ 0.00010 -0.00146 -0.00130 -0.00007 -0.00325 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00005 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00001 0.00001 0.00000 0.00005 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 -0.00015 -0.00057 -0.00012 -0.00039 127 2S -0.00014 0.00372 0.01174 0.00259 0.00805 128 2PX -0.00068 0.01484 0.01887 0.00775 0.02111 129 2PY -0.00013 0.00263 0.00674 -0.00076 0.00374 130 2PZ -0.00034 0.00772 0.01838 0.00385 0.00382 131 3S 0.00034 0.00184 0.01540 0.00322 0.01513 132 3PX -0.00026 0.00847 0.00379 0.00502 0.01203 133 3PY -0.00008 0.00178 0.00449 -0.00081 0.00336 134 3PZ -0.00057 0.00651 0.01045 0.00399 -0.00259 135 4XX -0.00003 0.00069 -0.00020 0.00037 0.00095 136 4YY 0.00000 -0.00023 -0.00045 -0.00001 -0.00015 137 4ZZ -0.00001 0.00008 -0.00003 0.00018 -0.00036 138 4XY -0.00002 0.00041 0.00040 0.00009 0.00056 139 4XZ -0.00006 0.00120 0.00107 0.00052 0.00016 140 4YZ -0.00001 0.00023 0.00044 0.00005 0.00011 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00005 -0.00016 0.00000 0.00000 143 2PX 0.00000 -0.00026 -0.00044 0.00000 -0.00003 144 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 146 3S 0.00010 -0.00184 -0.00196 0.00000 -0.00006 147 3PX 0.00029 -0.00405 -0.00250 0.00000 -0.00034 148 3PY 0.00000 0.00000 0.00000 -0.00019 0.00000 149 3PZ 0.00000 -0.00002 0.00016 0.00000 -0.00061 150 4XX 0.00000 0.00003 0.00013 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 159 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 -0.00020 -0.00095 0.00004 -0.00005 162 3PX 0.00000 -0.00011 -0.00078 -0.00012 -0.00004 163 3PY 0.00001 -0.00006 -0.00040 -0.00006 0.00000 164 3PZ 0.00000 0.00000 0.00001 0.00003 -0.00003 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00003 -0.00003 -0.00013 -0.00002 173 2PX 0.00000 -0.00005 0.00000 -0.00017 -0.00003 174 2PY 0.00000 -0.00010 -0.00004 -0.00031 -0.00003 175 2PZ 0.00000 -0.00003 -0.00002 -0.00009 -0.00001 176 3S 0.00002 -0.00073 0.00013 -0.00199 -0.00042 177 3PX 0.00003 -0.00070 -0.00006 -0.00158 -0.00079 178 3PY 0.00005 -0.00105 0.00080 -0.00049 0.00050 179 3PZ 0.00003 -0.00047 -0.00024 -0.00174 0.00002 180 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 181 4YY 0.00000 0.00001 0.00001 0.00005 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 16 H 1S 0.00000 -0.00011 -0.00019 -0.00026 -0.00006 187 2S 0.00014 -0.00216 -0.00210 -0.00466 -0.00097 188 3PX 0.00000 0.00001 0.00001 0.00002 0.00001 189 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 190 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00008 0.00007 0.00002 0.00026 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00007 0.00002 0.00037 0.00002 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00001 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00006 0.00011 -0.00007 -0.00003 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00013 0.00034 0.00002 0.00004 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 222 2S 0.00001 -0.00031 -0.00080 0.00001 0.00022 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.33839 52 3PX 0.00000 0.05330 53 3PY 0.00000 0.00000 0.07866 54 3PZ 0.00000 0.00000 0.00000 0.05984 55 4XX -0.00642 0.00000 0.00000 0.00000 0.00336 56 4YY -0.00283 0.00000 0.00000 0.00000 -0.00030 57 4ZZ -0.00226 0.00000 0.00000 0.00000 -0.00038 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 0.00005 0.00048 -0.00007 -0.00022 0.00000 62 2S -0.00070 0.00336 -0.00002 -0.00181 0.00009 63 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00013 0.00010 -0.00002 0.00007 0.00000 67 2S 0.00112 0.00033 0.00011 0.00046 -0.00005 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00148 0.00027 -0.00015 0.00024 -0.00010 72 2S -0.02221 -0.00503 0.00173 -0.00284 0.00246 73 2PX 0.00983 0.00335 0.00102 0.00448 0.00149 74 2PY 0.00268 0.00026 0.00523 0.00033 0.00112 75 2PZ -0.00024 0.00903 0.00024 0.00200 0.00283 76 3S -0.06920 -0.01358 0.00109 -0.00683 0.00452 77 3PX 0.01747 0.00129 0.00159 0.00630 0.00110 78 3PY 0.00722 0.00092 0.01189 0.00069 0.00177 79 3PZ -0.00165 0.01520 0.00046 0.00461 0.00412 80 4XX 0.00257 -0.00021 0.00038 0.00059 0.00000 81 4YY 0.00058 0.00047 -0.00016 0.00017 0.00011 82 4ZZ -0.00007 0.00019 0.00015 -0.00020 -0.00012 83 4XY 0.00031 0.00005 0.00047 0.00007 0.00006 84 4XZ 0.00014 0.00004 0.00001 0.00035 0.00007 85 4YZ 0.00002 0.00012 0.00005 0.00003 0.00008 86 8 H 1S 0.03916 0.00106 0.00609 0.03943 -0.00151 87 2S 0.02127 0.00068 0.00660 0.03801 -0.00428 88 3PX 0.00000 0.00030 0.00000 0.00002 0.00000 89 3PY 0.00025 0.00000 0.00037 0.00016 -0.00002 90 3PZ 0.00127 0.00003 0.00015 0.00003 -0.00003 91 9 H 1S -0.00332 -0.00001 -0.00273 -0.00004 0.00000 92 2S -0.01108 0.00005 -0.00765 -0.00125 0.00023 93 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 94 3PY 0.00007 0.00000 0.00020 0.00003 0.00000 95 3PZ -0.00004 0.00000 -0.00005 0.00000 0.00000 96 10 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 97 2S -0.00031 -0.00004 -0.00024 -0.00021 0.00000 98 2PX -0.00051 -0.00002 0.00030 -0.00036 0.00000 99 2PY -0.00006 -0.00026 0.00004 -0.00002 0.00000 100 2PZ -0.00083 0.00001 -0.00057 -0.00056 0.00000 101 3S -0.00299 -0.00094 -0.00203 -0.00107 -0.00001 102 3PX -0.00260 0.00049 0.00114 -0.00154 0.00000 103 3PY -0.00124 -0.00091 -0.00004 -0.00087 -0.00004 104 3PZ -0.00314 -0.00065 -0.00163 -0.00075 0.00000 105 4XX 0.00001 0.00000 0.00001 0.00001 0.00000 106 4YY 0.00002 -0.00001 0.00003 -0.00001 0.00000 107 4ZZ -0.00004 0.00001 -0.00006 0.00000 0.00000 108 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 110 4YZ -0.00001 -0.00003 0.00001 0.00001 0.00000 111 11 C 1S 0.00007 0.00004 0.00000 0.00018 0.00000 112 2S -0.00061 -0.00095 0.00004 -0.00154 0.00000 113 2PX -0.00096 -0.00004 0.00004 0.00009 0.00000 114 2PY -0.00001 0.00002 -0.00002 -0.00006 0.00000 115 2PZ -0.00140 -0.00285 0.00014 -0.00034 -0.00001 116 3S 0.00188 0.00063 0.00011 -0.00298 -0.00011 117 3PX -0.00445 0.00068 0.00012 -0.00073 -0.00005 118 3PY -0.00022 -0.00007 0.00078 -0.00026 -0.00001 119 3PZ -0.00209 -0.00176 0.00012 -0.00147 -0.00026 120 4XX 0.00003 0.00001 0.00000 0.00003 0.00000 121 4YY -0.00005 -0.00003 0.00000 -0.00007 0.00000 122 4ZZ 0.00012 0.00011 0.00000 0.00018 0.00000 123 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 124 4XZ 0.00007 0.00000 0.00000 0.00014 0.00000 125 4YZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 126 12 C 1S 0.00094 0.00018 -0.00020 -0.00009 -0.00003 127 2S 0.00308 0.00268 0.00116 0.00593 0.00078 128 2PX 0.01817 0.00194 0.00451 0.01127 -0.00065 129 2PY 0.00512 0.00358 0.00117 0.00200 0.00044 130 2PZ 0.00782 0.01160 0.00271 -0.00148 0.00133 131 3S -0.01368 -0.00886 0.00230 0.00803 0.00336 132 3PX 0.00699 -0.00119 0.00424 0.00719 -0.00045 133 3PY 0.00119 0.00021 -0.00060 0.00136 0.00072 134 3PZ 0.00439 0.00620 0.00310 -0.00317 0.00163 135 4XX 0.00125 0.00043 0.00023 0.00073 0.00005 136 4YY -0.00080 -0.00075 -0.00019 -0.00026 -0.00003 137 4ZZ 0.00028 0.00020 0.00003 -0.00045 -0.00007 138 4XY 0.00025 0.00002 0.00012 0.00013 -0.00003 139 4XZ 0.00075 0.00009 0.00015 -0.00003 -0.00005 140 4YZ 0.00012 0.00013 0.00004 -0.00001 0.00002 141 13 C 1S 0.00008 0.00014 0.00000 0.00000 0.00000 142 2S -0.00143 -0.00093 0.00000 -0.00006 0.00003 143 2PX -0.00406 0.00076 0.00000 -0.00037 0.00017 144 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 2PZ -0.00018 -0.00001 0.00000 -0.00005 0.00000 146 3S -0.00621 -0.00065 0.00000 -0.00017 0.00014 147 3PX -0.01157 0.00243 0.00000 -0.00069 0.00059 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00034 -0.00012 0.00000 -0.00060 0.00000 150 4XX 0.00036 0.00048 0.00000 0.00003 0.00000 151 4YY -0.00004 -0.00012 0.00000 -0.00001 0.00000 152 4ZZ -0.00003 -0.00009 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 154 4XZ 0.00002 0.00001 0.00000 -0.00004 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 157 2S -0.00021 -0.00053 -0.00005 -0.00001 0.00000 158 2PX -0.00057 -0.00082 -0.00049 -0.00002 0.00000 159 2PY -0.00022 -0.00021 -0.00003 -0.00005 0.00000 160 2PZ 0.00006 0.00004 0.00000 -0.00012 0.00000 161 3S -0.00159 -0.00288 0.00046 -0.00014 -0.00002 162 3PX -0.00121 -0.00167 -0.00025 -0.00008 0.00001 163 3PY -0.00112 -0.00059 -0.00023 -0.00010 -0.00002 164 3PZ 0.00015 0.00007 0.00003 -0.00033 0.00000 165 4XX -0.00004 0.00001 -0.00004 0.00000 0.00000 166 4YY 0.00000 -0.00002 0.00002 0.00000 0.00000 167 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 168 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S -0.00001 -0.00001 0.00006 -0.00001 0.00000 172 2S -0.00114 -0.00019 -0.00200 -0.00031 0.00000 173 2PX -0.00037 0.00008 -0.00127 0.00004 0.00000 174 2PY -0.00360 -0.00024 -0.00386 -0.00008 0.00000 175 2PZ -0.00025 -0.00041 -0.00055 -0.00007 0.00000 176 3S -0.00378 -0.00020 -0.00584 -0.00147 0.00004 177 3PX -0.00026 -0.00009 -0.00175 -0.00078 0.00003 178 3PY -0.00546 0.00027 -0.00234 0.00013 0.00015 179 3PZ -0.00122 -0.00104 -0.00266 -0.00040 0.00005 180 4XX -0.00006 -0.00004 -0.00013 0.00002 0.00000 181 4YY 0.00027 0.00002 0.00042 0.00000 0.00000 182 4ZZ -0.00006 0.00003 -0.00015 0.00000 0.00000 183 4XY 0.00004 0.00000 0.00008 0.00002 0.00000 184 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 185 4YZ 0.00003 0.00000 0.00005 0.00000 0.00000 186 16 H 1S -0.00285 -0.00228 -0.00003 -0.00071 -0.00001 187 2S -0.01094 -0.00544 -0.00285 -0.00238 -0.00027 188 3PX 0.00005 0.00001 0.00008 0.00004 0.00000 189 3PY -0.00005 -0.00003 0.00003 0.00001 0.00000 190 3PZ 0.00002 0.00004 0.00004 0.00000 0.00000 191 17 H 1S 0.00002 0.00008 0.00002 -0.00005 0.00000 192 2S 0.00039 0.00077 0.00018 0.00024 0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 197 2S 0.00003 -0.00006 0.00005 0.00009 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00009 0.00000 0.00023 0.00000 0.00000 202 2S 0.00164 0.00006 0.00311 0.00001 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 207 2S -0.00007 0.00019 0.00011 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00009 0.00006 -0.00003 -0.00004 0.00000 212 2S 0.00127 0.00086 -0.00051 -0.00030 0.00001 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00010 0.00001 0.00002 0.00003 0.00000 217 2S 0.00169 0.00078 0.00020 0.00034 -0.00002 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00073 -0.00028 -0.00009 -0.00001 0.00000 222 2S -0.00339 -0.00079 -0.00020 0.00023 -0.00009 223 3PX -0.00002 0.00001 0.00000 0.00002 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00191 57 4ZZ -0.00008 0.00195 58 4XY 0.00000 0.00000 0.00131 59 4XZ 0.00000 0.00000 0.00000 0.00189 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00011 -0.00001 -0.00009 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00001 -0.00001 0.00002 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00001 -0.00004 -0.00004 -0.00001 72 2S -0.00010 -0.00023 0.00074 0.00077 0.00011 73 2PX -0.00051 -0.00014 0.00100 0.00300 0.00027 74 2PY 0.00014 -0.00002 0.00064 0.00024 0.00010 75 2PZ -0.00010 0.00017 0.00023 0.00026 0.00001 76 3S 0.00024 -0.00131 0.00104 0.00077 0.00017 77 3PX -0.00202 0.00035 0.00039 0.00154 0.00015 78 3PY -0.00035 -0.00015 0.00135 0.00019 0.00020 79 3PZ -0.00044 -0.00080 0.00009 0.00160 0.00006 80 4XX -0.00006 -0.00001 0.00005 0.00007 0.00003 81 4YY -0.00003 0.00000 0.00003 0.00000 0.00000 82 4ZZ 0.00000 0.00002 0.00000 0.00001 0.00000 83 4XY 0.00001 -0.00003 -0.00002 0.00011 -0.00001 84 4XZ -0.00002 0.00000 0.00002 0.00000 0.00001 85 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00000 86 8 H 1S -0.00106 0.00431 0.00003 0.00012 0.00165 87 2S -0.00185 0.00564 0.00000 0.00005 0.00038 88 3PX 0.00000 0.00000 0.00002 -0.00006 0.00000 89 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 90 3PZ -0.00008 0.00003 0.00000 0.00000 0.00006 91 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00005 92 2S -0.00026 0.00013 0.00000 0.00000 0.00028 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00001 0.00002 -0.00001 -0.00001 -0.00001 102 3PX -0.00003 0.00008 0.00000 0.00000 0.00002 103 3PY 0.00003 0.00000 0.00000 -0.00001 0.00001 104 3PZ -0.00004 0.00007 0.00000 -0.00001 -0.00002 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00010 0.00000 0.00003 0.00000 116 3S -0.00009 0.00039 0.00000 -0.00007 0.00000 117 3PX -0.00006 0.00026 0.00000 0.00000 0.00000 118 3PY 0.00000 0.00002 -0.00001 0.00000 -0.00004 119 3PZ -0.00016 0.00068 0.00000 -0.00005 0.00001 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 -0.00002 -0.00006 -0.00001 127 2S -0.00021 -0.00008 0.00039 0.00115 0.00020 128 2PX -0.00035 0.00004 0.00043 0.00152 0.00037 129 2PY -0.00001 0.00008 0.00012 0.00050 0.00007 130 2PZ -0.00020 -0.00046 0.00043 0.00023 0.00006 131 3S -0.00075 -0.00150 0.00020 0.00115 0.00012 132 3PX -0.00034 0.00016 0.00003 0.00013 0.00014 133 3PY -0.00026 -0.00035 0.00022 0.00028 0.00007 134 3PZ -0.00058 -0.00080 0.00015 -0.00008 -0.00001 135 4XX -0.00004 -0.00005 -0.00002 -0.00007 0.00001 136 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 137 4ZZ -0.00002 0.00002 -0.00002 0.00000 -0.00001 138 4XY 0.00000 -0.00002 0.00000 0.00005 0.00000 139 4XZ -0.00002 -0.00001 0.00002 0.00004 0.00000 140 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00002 0.00000 -0.00002 0.00000 147 3PX -0.00004 -0.00006 0.00000 -0.00004 0.00000 148 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00002 -0.00001 0.00000 0.00000 162 3PX -0.00004 0.00003 -0.00001 0.00000 0.00000 163 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00001 174 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 175 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 176 3S -0.00003 0.00000 0.00004 0.00001 0.00007 177 3PX -0.00006 0.00004 0.00002 0.00000 0.00007 178 3PY 0.00000 -0.00011 0.00008 0.00004 0.00006 179 3PZ -0.00007 0.00001 0.00004 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 16 H 1S 0.00005 -0.00001 0.00004 0.00000 0.00002 187 2S 0.00082 -0.00020 0.00009 -0.00003 0.00009 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00001 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S -0.00001 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00001 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00006 -0.00001 0.00003 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.22815 62 2S 0.13017 0.21584 63 3PX 0.00000 0.00000 0.00012 64 3PY 0.00000 0.00000 0.00000 0.00008 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 66 6 H 1S -0.00071 -0.01252 0.00005 0.00000 0.00002 67 2S -0.01215 -0.04644 0.00017 0.00000 -0.00009 68 3PX 0.00001 -0.00013 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00006 0.00024 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 72 2S -0.00004 -0.00026 0.00000 0.00000 0.00000 73 2PX 0.00001 0.00070 0.00000 0.00000 0.00000 74 2PY -0.00003 -0.00096 0.00000 0.00000 0.00000 75 2PZ -0.00027 -0.00771 0.00000 0.00001 0.00000 76 3S -0.00161 -0.00278 0.00001 -0.00001 -0.00001 77 3PX 0.00049 0.00343 0.00000 -0.00001 0.00002 78 3PY -0.00042 -0.00323 0.00002 0.00003 0.00006 79 3PZ -0.00655 -0.03078 0.00003 0.00017 -0.00001 80 4XX -0.00001 -0.00031 0.00000 0.00000 0.00000 81 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 82 4ZZ 0.00007 0.00062 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 84 4XZ 0.00002 0.00008 0.00000 0.00000 0.00000 85 4YZ 0.00002 -0.00016 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00050 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00050 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00072 0.00000 0.00000 0.00000 99 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S -0.00011 -0.00162 0.00000 0.00000 0.00000 102 3PX -0.00036 0.00293 0.00005 0.00000 0.00000 103 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 104 3PZ -0.00001 -0.00007 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00072 0.00000 0.00000 0.00000 114 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S -0.00011 -0.00162 0.00000 0.00000 0.00000 117 3PX -0.00036 0.00293 0.00005 0.00000 0.00000 118 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 119 3PZ -0.00001 -0.00007 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00003 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 130 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 131 3S 0.00007 0.00185 0.00000 0.00000 0.00000 132 3PX -0.00001 0.00018 0.00000 0.00000 0.00000 133 3PY 0.00006 0.00094 0.00000 0.00000 0.00000 134 3PZ -0.00003 -0.00050 0.00000 0.00000 0.00000 135 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00003 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 176 3S 0.00007 0.00185 0.00000 0.00000 0.00000 177 3PX -0.00001 0.00018 0.00000 0.00000 0.00000 178 3PY 0.00006 0.00094 0.00000 0.00000 0.00000 179 3PZ -0.00003 -0.00050 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00009 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 192 2S 0.00001 0.00030 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 197 2S 0.00001 0.00030 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00009 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 6 H 1S 0.22845 67 2S 0.12436 0.18288 68 3PX 0.00000 0.00000 0.00046 69 3PY 0.00000 0.00000 0.00000 0.00006 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 71 7 O 1S 0.00000 0.00008 0.00000 0.00000 0.00000 72 2S -0.00007 -0.00144 0.00000 0.00000 0.00000 73 2PX -0.00021 -0.00446 0.00000 0.00001 0.00000 74 2PY -0.00004 -0.00120 0.00000 0.00000 0.00000 75 2PZ 0.00002 0.00066 0.00000 0.00000 0.00000 76 3S -0.00206 -0.00489 -0.00001 0.00001 0.00001 77 3PX -0.00424 -0.01634 0.00002 0.00012 0.00001 78 3PY -0.00038 -0.00332 0.00009 0.00004 0.00001 79 3PZ 0.00056 0.00297 0.00001 -0.00001 -0.00001 80 4XX 0.00012 0.00097 0.00000 0.00000 0.00000 81 4YY 0.00000 -0.00031 0.00000 0.00000 0.00000 82 4ZZ -0.00001 -0.00024 0.00000 0.00000 0.00000 83 4XY 0.00005 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00023 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00023 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00003 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00003 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 118 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 119 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 -0.00021 0.00000 0.00000 0.00000 132 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 133 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 134 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00000 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 -0.00021 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 178 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 O 1S 2.07586 72 2S -0.04130 0.49615 73 2PX 0.00000 0.00000 0.59318 74 2PY 0.00000 0.00000 0.00000 0.66287 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.77329 76 3S -0.04204 0.45994 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.17930 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.21540 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.26457 80 4XX -0.00055 -0.00045 0.00000 0.00000 0.00000 81 4YY -0.00041 -0.00498 0.00000 0.00000 0.00000 82 4ZZ -0.00041 -0.00523 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.00007 0.00000 0.00000 -0.00024 87 2S 0.00013 -0.00201 0.00018 -0.00001 -0.00544 88 3PX 0.00000 0.00000 0.00001 0.00000 0.00001 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00003 0.00007 0.00014 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00001 0.00000 0.00000 -0.00002 102 3PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 103 3PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 104 3PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 -0.00007 0.00020 0.00002 0.00034 117 3PX 0.00000 -0.00004 -0.00004 -0.00003 0.00018 118 3PY 0.00000 -0.00001 -0.00005 0.00002 -0.00003 119 3PZ 0.00001 -0.00013 0.00023 0.00003 0.00031 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 128 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00002 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 131 3S -0.00001 0.00030 -0.00307 -0.00006 -0.00088 132 3PX -0.00003 0.00037 -0.00284 0.00012 -0.00024 133 3PY -0.00001 0.00010 -0.00024 -0.00032 -0.00007 134 3PZ 0.00001 -0.00008 -0.00032 -0.00003 0.00064 135 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00003 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00008 -0.00001 -0.00001 148 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00001 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00002 0.00005 0.00000 178 3PY 0.00000 -0.00001 -0.00005 0.00002 -0.00001 179 3PZ 0.00000 0.00000 0.00001 0.00001 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00014 -0.00026 0.00019 -0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00001 0.00000 -0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3S 0.78415 77 3PX 0.00000 0.22554 78 3PY 0.00000 0.00000 0.28141 79 3PZ 0.00000 0.00000 0.00000 0.36599 80 4XX -0.00149 0.00000 0.00000 0.00000 0.00112 81 4YY -0.01313 0.00000 0.00000 0.00000 -0.00011 82 4ZZ -0.00751 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00253 0.00088 -0.00001 -0.00494 0.00002 87 2S -0.01083 0.00419 0.00001 -0.02101 0.00001 88 3PX 0.00004 0.00008 0.00000 0.00009 0.00000 89 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 90 3PZ -0.00004 0.00009 0.00000 0.00003 0.00000 91 9 H 1S 0.00002 0.00002 0.00004 0.00000 0.00000 92 2S 0.00042 0.00047 0.00124 -0.00014 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX -0.00001 0.00000 -0.00002 0.00001 0.00000 99 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 101 3S 0.00005 -0.00009 0.00007 -0.00017 0.00000 102 3PX -0.00012 -0.00001 -0.00031 0.00000 -0.00001 103 3PY -0.00007 -0.00019 -0.00013 -0.00007 0.00000 104 3PZ 0.00012 0.00008 0.00004 -0.00003 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00011 -0.00001 -0.00006 0.00000 113 2PX -0.00011 -0.00018 -0.00003 -0.00009 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ -0.00011 -0.00017 -0.00002 0.00002 0.00000 116 3S -0.00072 0.00181 0.00011 0.00261 0.00001 117 3PX -0.00072 -0.00004 -0.00035 0.00121 0.00000 118 3PY -0.00001 -0.00020 0.00015 -0.00015 -0.00001 119 3PZ -0.00118 0.00140 0.00008 0.00138 0.00001 120 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00001 0.00005 0.00000 0.00001 0.00000 127 2S -0.00043 -0.00152 -0.00004 -0.00023 0.00001 128 2PX -0.00213 -0.00539 -0.00005 -0.00075 0.00009 129 2PY 0.00001 -0.00004 -0.00005 -0.00002 0.00000 130 2PZ 0.00006 -0.00016 -0.00001 0.00031 0.00001 131 3S -0.00020 -0.01720 -0.00030 -0.00466 -0.00007 132 3PX -0.00058 -0.01025 0.00040 -0.00117 0.00036 133 3PY 0.00037 -0.00095 -0.00145 -0.00027 0.00000 134 3PZ -0.00040 -0.00110 -0.00010 0.00392 0.00001 135 4XX 0.00006 0.00062 -0.00001 0.00004 0.00001 136 4YY 0.00001 -0.00004 0.00000 0.00000 0.00000 137 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 138 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 139 4XZ -0.00002 -0.00003 0.00000 0.00002 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00005 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00016 0.00057 -0.00004 -0.00005 0.00000 147 3PX 0.00052 0.00131 -0.00007 -0.00011 -0.00001 148 3PY 0.00003 0.00006 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00008 0.00000 0.00014 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00004 0.00003 0.00000 0.00000 162 3PX 0.00000 0.00004 0.00007 0.00000 0.00000 163 3PY 0.00000 0.00003 0.00002 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00002 0.00002 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00035 0.00008 0.00000 -0.00005 0.00000 177 3PX -0.00007 0.00022 0.00042 0.00000 0.00000 178 3PY -0.00010 -0.00027 0.00017 -0.00013 -0.00001 179 3PZ -0.00008 0.00003 0.00007 0.00013 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 16 H 1S -0.00004 -0.00018 -0.00003 0.00000 0.00000 187 2S 0.00113 -0.00171 0.00111 0.00004 -0.00005 188 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00015 0.00016 -0.00001 -0.00013 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00001 -0.00004 -0.00004 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S -0.00001 -0.00005 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00001 0.00010 0.00000 -0.00003 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YY 0.00273 82 4ZZ -0.00004 0.00072 83 4XY 0.00000 0.00000 0.00150 84 4XZ 0.00000 0.00000 0.00000 0.00053 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 86 8 H 1S 0.00000 0.00007 0.00000 0.00009 0.00000 87 2S -0.00001 0.00059 0.00000 0.00015 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 -0.00001 0.00000 -0.00001 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00001 0.00000 0.00001 0.00001 117 3PX -0.00003 0.00004 0.00000 0.00004 0.00000 118 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 119 3PZ 0.00001 0.00003 0.00000 0.00001 0.00001 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00011 -0.00002 0.00002 -0.00001 0.00000 132 3PX -0.00012 -0.00005 0.00003 0.00003 0.00000 133 3PY 0.00000 0.00000 -0.00007 0.00000 -0.00001 134 3PZ 0.00003 -0.00001 0.00000 0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00001 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00001 -0.00001 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8 H 1S 0.22559 87 2S 0.12437 0.18324 88 3PX 0.00000 0.00000 0.00009 89 3PY 0.00000 0.00000 0.00000 0.00019 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 91 9 H 1S -0.00002 -0.00109 0.00000 0.00000 0.00000 92 2S -0.00109 -0.00427 0.00000 -0.00003 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00001 0.00016 0.00000 0.00000 0.00000 102 3PX 0.00001 0.00027 0.00000 0.00000 0.00000 103 3PY 0.00001 0.00020 0.00000 0.00000 0.00000 104 3PZ 0.00001 0.00023 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00010 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 116 3S 0.00008 0.00136 0.00000 0.00000 0.00000 117 3PX 0.00001 0.00042 0.00000 0.00000 0.00000 118 3PY 0.00003 0.00031 0.00000 0.00000 0.00000 119 3PZ 0.00022 0.00296 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00021 0.00000 0.00000 0.00000 127 2S -0.00016 -0.00302 0.00000 0.00000 0.00000 128 2PX -0.00017 -0.00255 0.00001 0.00000 0.00002 129 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 130 2PZ -0.00046 -0.00757 0.00002 0.00000 0.00003 131 3S -0.00504 -0.02134 0.00003 0.00001 -0.00003 132 3PX -0.00177 -0.00519 0.00001 0.00000 0.00003 133 3PY -0.00020 -0.00051 0.00000 -0.00002 0.00000 134 3PZ -0.00300 -0.01348 0.00008 0.00001 0.00009 135 4XX 0.00000 -0.00016 0.00000 0.00000 0.00000 136 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 137 4ZZ 0.00007 0.00078 0.00000 0.00000 0.00000 138 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 139 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00021 0.00000 0.00000 0.00000 143 2PX -0.00001 -0.00027 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00014 0.00000 0.00000 0.00000 146 3S -0.00022 0.00024 0.00000 0.00000 -0.00001 147 3PX -0.00006 0.00121 -0.00001 0.00000 -0.00001 148 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 149 3PZ -0.00048 -0.00133 0.00001 0.00000 0.00000 150 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00004 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 161 3S 0.00004 0.00074 0.00000 0.00000 0.00000 162 3PX 0.00005 0.00041 0.00000 0.00000 0.00000 163 3PY -0.00002 -0.00043 0.00000 0.00000 0.00000 164 3PZ -0.00002 -0.00014 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00009 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00018 0.00000 0.00000 0.00000 176 3S 0.00007 0.00068 0.00000 0.00000 0.00000 177 3PX 0.00010 0.00079 0.00000 0.00000 0.00000 178 3PY -0.00008 -0.00045 0.00000 0.00000 0.00000 179 3PZ 0.00009 0.00103 0.00000 -0.00001 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 181 4YY 0.00000 -0.00002 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 16 H 1S -0.00001 -0.00059 0.00000 0.00000 0.00000 187 2S -0.00064 -0.00308 -0.00001 -0.00001 -0.00003 188 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 189 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 190 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00002 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00002 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 212 2S -0.00001 -0.00041 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 -0.00022 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00049 0.00000 0.00000 0.00000 222 2S 0.00058 0.00541 0.00001 0.00000 0.00000 223 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.22559 92 2S 0.12437 0.18324 93 3PX 0.00000 0.00000 0.00009 94 3PY 0.00000 0.00000 0.00000 0.00019 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00010 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 101 3S 0.00008 0.00136 0.00000 0.00000 0.00000 102 3PX 0.00001 0.00042 0.00000 0.00000 0.00000 103 3PY 0.00003 0.00031 0.00000 0.00000 0.00000 104 3PZ 0.00022 0.00296 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00001 0.00016 0.00000 0.00000 0.00000 117 3PX 0.00001 0.00027 0.00000 0.00000 0.00000 118 3PY 0.00001 0.00020 0.00000 0.00000 0.00000 119 3PZ 0.00001 0.00023 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00009 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00018 0.00000 0.00000 0.00000 131 3S 0.00007 0.00068 0.00000 0.00000 0.00000 132 3PX 0.00010 0.00079 0.00000 0.00000 0.00000 133 3PY -0.00008 -0.00045 0.00000 0.00000 0.00000 134 3PZ 0.00009 0.00103 0.00000 -0.00001 0.00000 135 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 136 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00004 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 144 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 146 3S 0.00004 0.00074 0.00000 0.00000 0.00000 147 3PX 0.00005 0.00041 0.00000 0.00000 0.00000 148 3PY -0.00002 -0.00043 0.00000 0.00000 0.00000 149 3PZ -0.00002 -0.00014 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00021 0.00000 0.00000 0.00000 158 2PX -0.00001 -0.00027 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00014 0.00000 0.00000 0.00000 161 3S -0.00022 0.00024 0.00000 0.00000 -0.00001 162 3PX -0.00006 0.00121 -0.00001 0.00000 -0.00001 163 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 164 3PZ -0.00048 -0.00133 0.00001 0.00000 0.00000 165 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00021 0.00000 0.00000 0.00000 172 2S -0.00016 -0.00302 0.00000 0.00000 0.00000 173 2PX -0.00017 -0.00255 0.00001 0.00000 0.00002 174 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 175 2PZ -0.00046 -0.00757 0.00002 0.00000 0.00003 176 3S -0.00504 -0.02134 0.00003 0.00001 -0.00003 177 3PX -0.00177 -0.00519 0.00001 0.00000 0.00003 178 3PY -0.00020 -0.00051 0.00000 -0.00002 0.00000 179 3PZ -0.00300 -0.01347 0.00008 0.00001 0.00009 180 4XX 0.00000 -0.00016 0.00000 0.00000 0.00000 181 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 182 4ZZ 0.00007 0.00078 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00002 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S -0.00001 -0.00059 0.00000 0.00000 0.00000 202 2S -0.00064 -0.00308 -0.00001 -0.00001 -0.00003 203 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 204 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 205 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 -0.00022 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00049 0.00000 0.00000 0.00000 212 2S 0.00058 0.00541 0.00001 0.00000 0.00000 213 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00002 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 222 2S -0.00001 -0.00041 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 C 1S 2.05451 97 2S -0.01390 0.32666 98 2PX 0.00000 0.00000 0.33818 99 2PY 0.00000 0.00000 0.00000 0.42533 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.39951 101 3S -0.03120 0.21235 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.13195 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.07472 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.07108 105 4XX -0.00085 -0.01136 0.00000 0.00000 0.00000 106 4YY -0.00126 -0.00288 0.00000 0.00000 0.00000 107 4ZZ -0.00125 -0.00311 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 -0.00077 0.00000 -0.00376 0.00000 112 2S -0.00077 0.01338 0.00000 0.04906 0.00000 113 2PX 0.00000 0.00000 0.03742 0.00000 0.00000 114 2PY -0.00376 0.04906 0.00000 0.10594 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00324 116 3S -0.00003 0.00925 0.00000 0.03410 0.00000 117 3PX 0.00000 0.00000 0.05401 0.00000 0.00000 118 3PY -0.00149 0.02313 0.00000 0.01489 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.00664 120 4XX 0.00000 -0.00048 0.00000 -0.00102 0.00000 121 4YY -0.00034 0.00382 0.00000 0.00192 0.00000 122 4ZZ 0.00000 -0.00082 0.00000 -0.00206 0.00000 123 4XY 0.00000 0.00000 0.00286 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00276 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00009 0.00000 -0.00027 -0.00009 128 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 129 2PY 0.00000 -0.00024 0.00000 -0.00050 -0.00008 130 2PZ 0.00000 -0.00020 0.00000 -0.00041 -0.00012 131 3S 0.00006 -0.00108 0.00000 -0.00190 -0.00133 132 3PX 0.00000 -0.00001 -0.00074 -0.00003 -0.00001 133 3PY 0.00012 -0.00175 -0.00002 -0.00014 0.00002 134 3PZ 0.00012 -0.00185 -0.00003 -0.00376 -0.00079 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00003 0.00000 0.00009 0.00002 137 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 140 4YZ 0.00000 0.00002 0.00000 0.00010 0.00001 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 -0.00002 145 2PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 146 3S 0.00001 -0.00026 -0.00103 -0.00011 -0.00042 147 3PX 0.00001 -0.00011 -0.00025 -0.00029 -0.00003 148 3PY 0.00001 -0.00023 0.00052 0.00004 -0.00060 149 3PZ 0.00000 -0.00009 -0.00044 -0.00001 -0.00019 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 158 2PX 0.00000 -0.00006 0.00001 0.00000 -0.00022 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00030 161 3S 0.00007 -0.00096 -0.00206 -0.00002 -0.00165 162 3PX 0.00007 -0.00099 -0.00004 0.00002 -0.00252 163 3PY 0.00000 0.00004 0.00010 -0.00001 0.00009 164 3PZ 0.00015 -0.00181 0.00052 -0.00007 -0.00102 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00002 0.00000 0.00005 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 -0.00021 -0.00001 -0.00024 -0.00109 172 2S -0.00017 0.00501 0.00013 0.00484 0.02099 173 2PX -0.00001 0.00015 0.00347 0.00010 0.00045 174 2PY -0.00025 0.00465 0.00008 -0.00069 0.01453 175 2PZ -0.00122 0.02425 0.00045 0.01760 0.05358 176 3S -0.00051 0.00734 -0.00004 0.00460 0.02741 177 3PX -0.00001 0.00010 0.00437 0.00007 0.00015 178 3PY -0.00059 0.00561 -0.00006 -0.00189 0.00842 179 3PZ -0.00141 0.01630 0.00021 0.01118 0.01548 180 4XX 0.00000 -0.00033 0.00001 -0.00010 -0.00068 181 4YY 0.00001 -0.00025 0.00000 -0.00010 -0.00042 182 4ZZ -0.00010 0.00207 0.00005 0.00143 0.00077 183 4XY 0.00000 0.00001 0.00021 0.00000 0.00002 184 4XZ 0.00000 0.00003 0.00110 0.00002 0.00005 185 4YZ -0.00006 0.00104 0.00002 0.00001 0.00195 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00013 0.00000 0.00046 0.00004 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 -0.00020 0.00000 -0.00061 -0.00014 192 2S 0.00021 -0.00282 -0.00001 -0.00788 -0.00247 193 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 194 3PY 0.00000 0.00001 0.00000 0.00008 0.00001 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00214 0.03330 0.00038 0.03106 0.06596 197 2S -0.00202 0.01963 0.00025 0.01980 0.04421 198 3PX 0.00000 0.00001 0.00127 0.00001 0.00003 199 3PY -0.00009 0.00099 0.00001 -0.00002 0.00174 200 3PZ -0.00020 0.00214 0.00003 0.00170 0.00083 201 19 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 202 2S 0.00012 -0.00194 -0.00002 -0.00507 -0.00226 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00001 0.00001 205 3PZ 0.00000 0.00001 0.00000 0.00003 0.00002 206 20 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 207 2S 0.00001 -0.00025 0.00003 0.00001 -0.00042 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00012 0.00011 0.00002 0.00036 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00001 0.00014 -0.00005 0.00003 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 0.26037 102 3PX 0.00000 0.16160 103 3PY 0.00000 0.00000 0.05254 104 3PZ 0.00000 0.00000 0.00000 0.04741 105 4XX -0.00737 0.00000 0.00000 0.00000 0.00092 106 4YY -0.00291 0.00000 0.00000 0.00000 0.00008 107 4ZZ -0.00120 0.00000 0.00000 0.00000 0.00011 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S -0.00003 0.00000 -0.00149 0.00000 0.00000 112 2S 0.00925 0.00000 0.02313 0.00000 -0.00048 113 2PX 0.00000 0.05401 0.00000 0.00000 0.00000 114 2PY 0.03410 0.00000 0.01489 0.00000 -0.00102 115 2PZ 0.00000 0.00000 0.00000 0.00664 0.00000 116 3S -0.01265 0.00000 0.01222 0.00000 -0.00079 117 3PX 0.00000 0.09016 0.00000 0.00000 0.00000 118 3PY 0.01222 0.00000 0.00076 0.00000 -0.00067 119 3PZ 0.00000 0.00000 0.00000 0.00867 0.00000 120 4XX -0.00079 0.00000 -0.00067 0.00000 0.00003 121 4YY 0.00388 0.00000 0.00075 0.00000 -0.00007 122 4ZZ -0.00206 0.00000 -0.00215 0.00000 0.00001 123 4XY 0.00000 0.00172 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00063 0.00000 126 12 C 1S -0.00004 0.00000 0.00007 -0.00009 0.00000 127 2S -0.00091 -0.00001 -0.00217 -0.00038 0.00000 128 2PX 0.00005 -0.00138 0.00002 0.00002 0.00000 129 2PY -0.00503 -0.00001 -0.00461 -0.00035 0.00000 130 2PZ 0.00005 0.00000 0.00069 0.00050 0.00000 131 3S -0.00142 -0.00001 -0.00360 -0.00155 0.00001 132 3PX 0.00009 -0.00294 0.00001 0.00004 0.00000 133 3PY -0.00860 -0.00003 -0.00204 -0.00042 0.00000 134 3PZ -0.00079 -0.00005 -0.00103 0.00004 0.00000 135 4XX -0.00005 0.00000 -0.00018 -0.00001 0.00000 136 4YY 0.00034 0.00000 0.00048 0.00002 0.00000 137 4ZZ -0.00010 0.00001 -0.00010 0.00002 0.00000 138 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 140 4YZ 0.00011 0.00000 0.00015 0.00004 0.00000 141 13 C 1S 0.00000 0.00004 0.00000 0.00000 0.00000 142 2S -0.00026 -0.00080 -0.00015 -0.00015 0.00000 143 2PX -0.00064 -0.00038 -0.00036 -0.00061 0.00000 144 2PY -0.00028 0.00020 0.00005 -0.00049 0.00000 145 2PZ -0.00040 -0.00115 -0.00066 -0.00001 0.00000 146 3S -0.00289 -0.00529 -0.00115 -0.00114 0.00002 147 3PX -0.00222 -0.00034 -0.00109 -0.00114 0.00001 148 3PY -0.00145 0.00189 -0.00003 -0.00149 0.00001 149 3PZ -0.00113 -0.00171 -0.00101 -0.00020 0.00001 150 4XX -0.00002 -0.00002 -0.00005 0.00000 0.00000 151 4YY 0.00001 -0.00004 0.00002 -0.00002 0.00000 152 4ZZ 0.00003 0.00012 0.00002 0.00004 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 154 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 155 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 156 14 C 1S 0.00006 0.00010 0.00000 0.00015 0.00000 157 2S -0.00068 -0.00172 -0.00005 -0.00155 0.00000 158 2PX 0.00007 -0.00028 -0.00009 -0.00027 0.00000 159 2PY -0.00001 0.00003 0.00007 -0.00004 0.00000 160 2PZ -0.00155 -0.00106 -0.00021 -0.00199 0.00001 161 3S 0.00075 -0.00888 -0.00024 -0.00210 0.00008 162 3PX 0.00097 -0.00024 -0.00013 -0.00071 0.00002 163 3PY 0.00010 0.00028 0.00047 0.00002 0.00000 164 3PZ -0.00215 -0.00024 -0.00031 -0.00121 0.00013 165 4XX -0.00006 -0.00005 -0.00001 -0.00014 0.00000 166 4YY -0.00006 -0.00009 0.00000 -0.00008 0.00000 167 4ZZ 0.00025 0.00031 0.00002 0.00037 0.00000 168 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 169 4XZ 0.00006 0.00004 0.00000 0.00012 0.00000 170 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 15 C 1S 0.00100 0.00000 -0.00030 0.00039 0.00000 172 2S 0.00010 0.00013 0.00234 0.00907 -0.00015 173 2PX -0.00012 0.00214 0.00013 -0.00005 0.00000 174 2PY 0.00849 0.00005 0.00062 0.00636 -0.00008 175 2PZ 0.02208 0.00012 0.01240 0.01292 -0.00043 176 3S -0.02234 0.00008 0.00264 0.00419 -0.00046 177 3PX -0.00021 0.00349 0.00011 -0.00009 -0.00001 178 3PY 0.00340 -0.00003 -0.00077 0.00211 -0.00018 179 3PZ 0.01598 -0.00004 0.00897 0.00236 -0.00037 180 4XX -0.00049 -0.00002 -0.00047 -0.00074 0.00001 181 4YY -0.00119 0.00000 -0.00023 -0.00062 0.00000 182 4ZZ 0.00318 0.00005 0.00089 0.00078 -0.00004 183 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 184 4XZ 0.00001 0.00109 0.00000 0.00001 0.00000 185 4YZ 0.00047 0.00000 -0.00005 0.00020 -0.00002 186 16 H 1S 0.00017 0.00000 0.00036 0.00000 0.00000 187 2S 0.00186 0.00000 0.00347 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S -0.00329 0.00001 -0.00366 -0.00015 0.00000 192 2S -0.01087 0.00001 -0.01327 -0.00192 0.00010 193 3PX 0.00000 0.00019 0.00000 0.00000 0.00000 194 3PY 0.00004 0.00000 0.00015 0.00005 0.00000 195 3PZ -0.00004 0.00000 -0.00002 0.00000 0.00000 196 18 H 1S 0.04292 0.00012 0.01188 0.02691 -0.00072 197 2S 0.03565 0.00012 0.00936 0.02736 -0.00087 198 3PX 0.00001 0.00118 0.00000 0.00001 0.00000 199 3PY 0.00048 0.00000 0.00010 0.00028 -0.00002 200 3PZ 0.00108 0.00001 0.00030 -0.00004 -0.00004 201 19 H 1S -0.00414 -0.00001 0.00040 -0.00209 0.00000 202 2S -0.01488 -0.00006 -0.00110 -0.00561 0.00003 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY -0.00007 0.00000 0.00005 -0.00001 0.00000 205 3PZ 0.00006 0.00000 0.00013 0.00004 0.00000 206 20 H 1S -0.00030 -0.00047 -0.00004 -0.00038 0.00000 207 2S -0.00198 0.00097 -0.00008 -0.00189 0.00002 208 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 211 21 H 1S 0.00005 0.00002 0.00003 0.00014 0.00000 212 2S 0.00100 0.00086 0.00034 0.00203 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00006 -0.00003 -0.00002 0.00008 0.00000 217 2S 0.00074 0.00105 -0.00032 0.00053 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00001 0.00002 0.00001 0.00000 0.00000 222 2S 0.00017 0.00052 0.00025 0.00004 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4YY 0.00099 107 4ZZ -0.00018 0.00121 108 4XY 0.00000 0.00000 0.00073 109 4XZ 0.00000 0.00000 0.00000 0.00030 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 111 11 C 1S -0.00034 0.00000 0.00000 0.00000 0.00000 112 2S 0.00382 -0.00082 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00286 0.00000 0.00000 114 2PY 0.00192 -0.00206 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00276 116 3S 0.00388 -0.00206 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00000 0.00172 0.00000 0.00000 118 3PY 0.00075 -0.00215 0.00000 0.00000 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 120 4XX -0.00007 0.00001 0.00000 0.00000 0.00000 121 4YY -0.00011 -0.00003 0.00000 0.00000 0.00000 122 4ZZ -0.00003 0.00005 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00019 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00035 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00003 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00004 0.00000 0.00000 0.00000 0.00008 130 2PZ 0.00004 0.00001 0.00000 0.00000 0.00009 131 3S 0.00005 0.00004 0.00000 0.00000 0.00021 132 3PX 0.00000 0.00000 0.00003 -0.00002 0.00000 133 3PY 0.00011 0.00010 0.00000 0.00000 0.00021 134 3PZ 0.00008 0.00008 0.00000 0.00000 0.00015 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00003 -0.00003 -0.00002 0.00000 -0.00001 147 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 148 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 149 3PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 0.00000 158 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 161 3S -0.00006 0.00003 0.00001 0.00009 0.00000 162 3PX -0.00005 0.00015 0.00000 0.00009 -0.00001 163 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 164 3PZ -0.00006 0.00001 0.00000 0.00014 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00001 -0.00008 0.00000 0.00000 -0.00006 172 2S -0.00025 0.00179 0.00001 0.00002 0.00097 173 2PX 0.00000 0.00005 0.00022 0.00101 0.00002 174 2PY -0.00011 0.00154 0.00000 0.00002 0.00001 175 2PZ -0.00069 0.00030 0.00002 0.00003 0.00194 176 3S -0.00053 0.00275 0.00000 0.00000 0.00058 177 3PX 0.00000 0.00002 0.00013 0.00052 0.00000 178 3PY -0.00043 0.00088 0.00000 0.00000 0.00007 179 3PZ -0.00092 0.00028 0.00001 0.00001 0.00027 180 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 181 4YY 0.00002 -0.00013 0.00000 0.00000 0.00000 182 4ZZ -0.00008 0.00005 0.00000 0.00000 -0.00002 183 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XZ 0.00000 0.00000 -0.00006 -0.00004 0.00000 185 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00003 0.00001 0.00000 0.00000 0.00008 192 2S -0.00012 0.00028 0.00000 0.00000 0.00038 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00102 0.00102 0.00001 0.00002 0.00292 197 2S -0.00131 0.00152 0.00000 0.00000 0.00074 198 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 199 3PY 0.00000 -0.00008 0.00000 0.00000 0.00001 200 3PZ -0.00007 0.00003 0.00000 0.00000 0.00006 201 19 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 202 2S 0.00073 -0.00051 0.00000 0.00000 0.00017 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S -0.00001 0.00000 -0.00001 -0.00003 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00001 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 C 1S 2.05451 112 2S -0.01390 0.32666 113 2PX 0.00000 0.00000 0.33819 114 2PY 0.00000 0.00000 0.00000 0.42533 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.39951 116 3S -0.03120 0.21235 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00000 0.13195 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.07472 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.07108 120 4XX -0.00085 -0.01136 0.00000 0.00000 0.00000 121 4YY -0.00126 -0.00288 0.00000 0.00000 0.00000 122 4ZZ -0.00125 -0.00311 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 -0.00021 -0.00001 -0.00024 -0.00109 127 2S -0.00017 0.00501 0.00013 0.00485 0.02099 128 2PX -0.00001 0.00015 0.00347 0.00010 0.00045 129 2PY -0.00025 0.00465 0.00008 -0.00069 0.01454 130 2PZ -0.00122 0.02425 0.00045 0.01760 0.05358 131 3S -0.00051 0.00734 -0.00004 0.00460 0.02741 132 3PX -0.00001 0.00010 0.00437 0.00007 0.00015 133 3PY -0.00059 0.00561 -0.00006 -0.00189 0.00842 134 3PZ -0.00141 0.01630 0.00021 0.01118 0.01548 135 4XX 0.00000 -0.00033 0.00001 -0.00010 -0.00068 136 4YY 0.00001 -0.00025 0.00000 -0.00010 -0.00042 137 4ZZ -0.00010 0.00207 0.00005 0.00143 0.00077 138 4XY 0.00000 0.00001 0.00021 0.00000 0.00002 139 4XZ 0.00000 0.00003 0.00110 0.00002 0.00005 140 4YZ -0.00006 0.00104 0.00002 0.00001 0.00195 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 143 2PX 0.00000 -0.00006 0.00001 0.00000 -0.00022 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00030 146 3S 0.00007 -0.00096 -0.00206 -0.00002 -0.00165 147 3PX 0.00007 -0.00099 -0.00004 0.00002 -0.00252 148 3PY 0.00000 0.00004 0.00010 -0.00001 0.00009 149 3PZ 0.00015 -0.00181 0.00052 -0.00007 -0.00102 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00001 0.00002 0.00000 0.00005 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00001 0.00000 -0.00002 160 2PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 161 3S 0.00001 -0.00026 -0.00103 -0.00011 -0.00042 162 3PX 0.00001 -0.00011 -0.00025 -0.00029 -0.00003 163 3PY 0.00001 -0.00023 0.00052 0.00004 -0.00060 164 3PZ 0.00000 -0.00009 -0.00044 -0.00001 -0.00019 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00009 0.00000 -0.00027 -0.00009 173 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 174 2PY 0.00000 -0.00024 0.00000 -0.00050 -0.00008 175 2PZ 0.00000 -0.00020 0.00000 -0.00041 -0.00012 176 3S 0.00006 -0.00108 0.00000 -0.00190 -0.00133 177 3PX 0.00000 -0.00001 -0.00074 -0.00003 -0.00001 178 3PY 0.00012 -0.00175 -0.00002 -0.00014 0.00002 179 3PZ 0.00012 -0.00185 -0.00003 -0.00376 -0.00079 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00003 0.00000 0.00009 0.00002 182 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 185 4YZ 0.00000 0.00002 0.00000 0.00010 0.00001 186 16 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 187 2S 0.00012 -0.00194 -0.00002 -0.00507 -0.00226 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00001 0.00001 190 3PZ 0.00000 0.00001 0.00000 0.00003 0.00002 191 17 H 1S -0.00214 0.03330 0.00038 0.03106 0.06597 192 2S -0.00202 0.01963 0.00025 0.01980 0.04422 193 3PX 0.00000 0.00001 0.00127 0.00001 0.00003 194 3PY -0.00009 0.00099 0.00001 -0.00002 0.00174 195 3PZ -0.00020 0.00214 0.00003 0.00170 0.00083 196 18 H 1S 0.00000 -0.00020 0.00000 -0.00061 -0.00014 197 2S 0.00021 -0.00282 -0.00001 -0.00788 -0.00247 198 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 199 3PY 0.00000 0.00001 0.00000 0.00008 0.00001 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00013 0.00000 0.00046 0.00004 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00001 0.00014 -0.00005 0.00003 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 217 2S 0.00001 -0.00025 0.00003 0.00001 -0.00042 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00012 0.00011 0.00002 0.00036 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 3S 0.26038 117 3PX 0.00000 0.16161 118 3PY 0.00000 0.00000 0.05254 119 3PZ 0.00000 0.00000 0.00000 0.04741 120 4XX -0.00737 0.00000 0.00000 0.00000 0.00092 121 4YY -0.00291 0.00000 0.00000 0.00000 0.00008 122 4ZZ -0.00120 0.00000 0.00000 0.00000 0.00011 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00100 0.00000 -0.00030 0.00039 0.00000 127 2S 0.00010 0.00013 0.00234 0.00907 -0.00015 128 2PX -0.00012 0.00214 0.00013 -0.00005 0.00000 129 2PY 0.00849 0.00005 0.00062 0.00637 -0.00008 130 2PZ 0.02208 0.00012 0.01240 0.01291 -0.00043 131 3S -0.02234 0.00008 0.00264 0.00419 -0.00046 132 3PX -0.00021 0.00349 0.00011 -0.00009 -0.00001 133 3PY 0.00340 -0.00003 -0.00077 0.00211 -0.00018 134 3PZ 0.01598 -0.00004 0.00897 0.00236 -0.00037 135 4XX -0.00049 -0.00002 -0.00047 -0.00074 0.00001 136 4YY -0.00119 0.00000 -0.00023 -0.00062 0.00000 137 4ZZ 0.00318 0.00005 0.00089 0.00078 -0.00004 138 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 139 4XZ 0.00001 0.00109 0.00000 0.00001 0.00000 140 4YZ 0.00047 0.00000 -0.00005 0.00020 -0.00002 141 13 C 1S 0.00006 0.00010 0.00000 0.00015 0.00000 142 2S -0.00068 -0.00172 -0.00005 -0.00155 0.00000 143 2PX 0.00007 -0.00028 -0.00009 -0.00027 0.00000 144 2PY -0.00001 0.00003 0.00007 -0.00004 0.00000 145 2PZ -0.00155 -0.00106 -0.00021 -0.00198 0.00001 146 3S 0.00075 -0.00887 -0.00024 -0.00210 0.00008 147 3PX 0.00097 -0.00024 -0.00013 -0.00071 0.00002 148 3PY 0.00010 0.00028 0.00047 0.00002 0.00000 149 3PZ -0.00215 -0.00024 -0.00031 -0.00121 0.00013 150 4XX -0.00006 -0.00005 -0.00001 -0.00014 0.00000 151 4YY -0.00006 -0.00009 0.00000 -0.00008 0.00000 152 4ZZ 0.00025 0.00031 0.00002 0.00037 0.00000 153 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 154 4XZ 0.00006 0.00004 0.00000 0.00012 0.00000 155 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 156 14 C 1S 0.00000 0.00004 0.00000 0.00000 0.00000 157 2S -0.00026 -0.00080 -0.00015 -0.00015 0.00000 158 2PX -0.00064 -0.00038 -0.00036 -0.00061 0.00000 159 2PY -0.00028 0.00020 0.00005 -0.00049 0.00000 160 2PZ -0.00040 -0.00115 -0.00066 -0.00001 0.00000 161 3S -0.00289 -0.00529 -0.00115 -0.00114 0.00002 162 3PX -0.00222 -0.00034 -0.00109 -0.00114 0.00001 163 3PY -0.00145 0.00189 -0.00003 -0.00149 0.00001 164 3PZ -0.00113 -0.00171 -0.00101 -0.00020 0.00001 165 4XX -0.00002 -0.00002 -0.00005 0.00000 0.00000 166 4YY 0.00001 -0.00004 0.00002 -0.00002 0.00000 167 4ZZ 0.00003 0.00012 0.00002 0.00004 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 170 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 171 15 C 1S -0.00004 0.00000 0.00007 -0.00009 0.00000 172 2S -0.00091 -0.00001 -0.00217 -0.00038 0.00000 173 2PX 0.00005 -0.00138 0.00002 0.00002 0.00000 174 2PY -0.00503 -0.00001 -0.00461 -0.00035 0.00000 175 2PZ 0.00005 0.00000 0.00069 0.00050 0.00000 176 3S -0.00142 -0.00001 -0.00360 -0.00155 0.00001 177 3PX 0.00009 -0.00294 0.00001 0.00004 0.00000 178 3PY -0.00860 -0.00003 -0.00204 -0.00042 0.00000 179 3PZ -0.00080 -0.00005 -0.00103 0.00004 0.00000 180 4XX -0.00005 0.00000 -0.00018 -0.00001 0.00000 181 4YY 0.00034 0.00000 0.00048 0.00002 0.00000 182 4ZZ -0.00010 0.00001 -0.00010 0.00002 0.00000 183 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 185 4YZ 0.00011 0.00000 0.00015 0.00004 0.00000 186 16 H 1S -0.00415 -0.00001 0.00040 -0.00209 0.00000 187 2S -0.01488 -0.00006 -0.00110 -0.00561 0.00003 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY -0.00007 0.00000 0.00005 -0.00001 0.00000 190 3PZ 0.00006 0.00000 0.00013 0.00004 0.00000 191 17 H 1S 0.04292 0.00012 0.01188 0.02691 -0.00072 192 2S 0.03565 0.00012 0.00936 0.02736 -0.00087 193 3PX 0.00001 0.00118 0.00000 0.00001 0.00000 194 3PY 0.00048 0.00000 0.00010 0.00028 -0.00002 195 3PZ 0.00108 0.00001 0.00030 -0.00004 -0.00004 196 18 H 1S -0.00329 0.00001 -0.00366 -0.00015 0.00000 197 2S -0.01087 0.00001 -0.01327 -0.00192 0.00010 198 3PX 0.00000 0.00019 0.00000 0.00000 0.00000 199 3PY 0.00004 0.00000 0.00015 0.00005 0.00000 200 3PZ -0.00004 0.00000 -0.00002 0.00000 0.00000 201 19 H 1S 0.00017 0.00000 0.00036 0.00000 0.00000 202 2S 0.00186 0.00000 0.00347 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00006 -0.00003 -0.00002 0.00008 0.00000 207 2S 0.00074 0.00105 -0.00032 0.00053 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00001 0.00002 0.00001 0.00000 0.00000 212 2S 0.00017 0.00052 0.00025 0.00004 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00030 -0.00047 -0.00004 -0.00038 0.00000 217 2S -0.00198 0.00097 -0.00008 -0.00189 0.00002 218 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 221 23 H 1S 0.00005 0.00002 0.00003 0.00014 0.00000 222 2S 0.00100 0.00086 0.00034 0.00203 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4YY 0.00099 122 4ZZ -0.00018 0.00121 123 4XY 0.00000 0.00000 0.00073 124 4XZ 0.00000 0.00000 0.00000 0.00030 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 126 12 C 1S 0.00001 -0.00008 0.00000 0.00000 -0.00006 127 2S -0.00025 0.00179 0.00001 0.00002 0.00097 128 2PX 0.00000 0.00005 0.00022 0.00101 0.00002 129 2PY -0.00011 0.00154 0.00000 0.00002 0.00001 130 2PZ -0.00069 0.00030 0.00002 0.00003 0.00194 131 3S -0.00053 0.00275 0.00000 0.00000 0.00058 132 3PX 0.00000 0.00002 0.00013 0.00052 0.00000 133 3PY -0.00043 0.00088 0.00000 0.00000 0.00007 134 3PZ -0.00092 0.00028 0.00001 0.00001 0.00027 135 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 136 4YY 0.00002 -0.00013 0.00000 0.00000 0.00000 137 4ZZ -0.00008 0.00005 0.00000 0.00000 -0.00002 138 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 139 4XZ 0.00000 0.00000 -0.00006 -0.00004 0.00000 140 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00001 0.00000 143 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 146 3S -0.00006 0.00003 0.00001 0.00009 0.00000 147 3PX -0.00005 0.00015 0.00000 0.00009 -0.00001 148 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 149 3PZ -0.00006 0.00001 0.00000 0.00014 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00003 -0.00003 -0.00002 0.00000 -0.00001 162 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 163 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 164 3PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00003 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00004 0.00000 0.00000 0.00000 0.00008 175 2PZ 0.00004 0.00001 0.00000 0.00000 0.00009 176 3S 0.00005 0.00004 0.00000 0.00000 0.00021 177 3PX 0.00000 0.00000 0.00003 -0.00002 0.00000 178 3PY 0.00011 0.00010 0.00000 0.00000 0.00021 179 3PZ 0.00008 0.00008 0.00000 0.00000 0.00015 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 16 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 187 2S 0.00073 -0.00051 0.00000 0.00000 0.00017 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S -0.00102 0.00102 0.00001 0.00002 0.00292 192 2S -0.00131 0.00152 0.00000 0.00000 0.00074 193 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 194 3PY 0.00000 -0.00008 0.00000 0.00000 0.00001 195 3PZ -0.00007 0.00003 0.00000 0.00000 0.00006 196 18 H 1S 0.00003 0.00001 0.00000 0.00000 0.00008 197 2S -0.00012 0.00028 0.00000 0.00000 0.00038 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00001 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S -0.00001 0.00000 -0.00001 -0.00003 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 12 C 1S 2.05365 127 2S -0.01125 0.30909 128 2PX 0.00000 0.00000 0.38670 129 2PY 0.00000 0.00000 0.00000 0.40638 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.38946 131 3S -0.04138 0.24743 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.09052 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.08663 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.09366 135 4XX -0.00107 -0.00527 0.00000 0.00000 0.00000 136 4YY -0.00105 -0.00404 0.00000 0.00000 0.00000 137 4ZZ -0.00109 -0.00465 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 -0.00011 -0.00072 -0.00012 -0.00019 142 2S -0.00013 0.00306 0.01500 0.00238 0.00421 143 2PX -0.00072 0.01601 0.03482 0.00746 0.01317 144 2PY -0.00010 0.00220 0.00786 -0.00066 0.00209 145 2PZ -0.00019 0.00417 0.01342 0.00202 -0.00014 146 3S 0.00098 -0.00141 0.02581 0.00549 0.00574 147 3PX -0.00034 0.01060 0.01322 0.00461 0.00847 148 3PY -0.00015 0.00098 0.00554 0.00093 0.00145 149 3PZ -0.00004 0.00221 0.01004 0.00107 -0.00186 150 4XX -0.00004 0.00107 -0.00022 0.00062 0.00117 151 4YY 0.00000 -0.00016 -0.00039 -0.00001 -0.00011 152 4ZZ 0.00000 -0.00014 -0.00029 0.00001 -0.00013 153 4XY -0.00002 0.00046 0.00071 0.00013 0.00030 154 4XZ -0.00003 0.00073 0.00124 0.00029 -0.00003 155 4YZ -0.00001 0.00012 0.00031 0.00004 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00002 -0.00004 -0.00009 -0.00001 158 2PX 0.00000 -0.00005 -0.00003 -0.00006 -0.00002 159 2PY 0.00000 -0.00011 -0.00019 -0.00029 -0.00004 160 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 161 3S -0.00001 -0.00080 -0.00012 -0.00368 -0.00033 162 3PX 0.00000 -0.00065 -0.00011 -0.00064 -0.00033 163 3PY 0.00005 -0.00175 -0.00206 -0.00407 -0.00036 164 3PZ 0.00000 -0.00014 -0.00015 -0.00010 -0.00006 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00004 0.00000 -0.00014 0.00000 173 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 174 2PY 0.00000 -0.00014 0.00000 -0.00028 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 176 3S 0.00013 -0.00094 0.00000 -0.00071 0.00000 177 3PX 0.00000 0.00000 -0.00089 0.00000 0.00000 178 3PY 0.00020 -0.00064 0.00000 0.00294 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00062 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 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 16 H 1S -0.00187 0.02963 0.00002 0.09883 0.00009 187 2S -0.00177 0.01664 0.00001 0.06535 0.00010 188 3PX 0.00000 0.00000 0.00111 0.00000 0.00000 189 3PY -0.00026 0.00282 0.00000 0.00290 0.00001 190 3PZ 0.00000 0.00000 0.00000 0.00001 0.00104 191 17 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 192 2S 0.00016 -0.00229 -0.00005 0.00000 -0.00868 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00010 0.00000 0.00017 0.00034 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00003 0.00000 0.00008 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00009 0.00016 0.00014 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00008 0.00006 0.00014 0.00013 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 217 2S 0.00012 -0.00227 -0.00751 0.00001 0.00006 218 3PX 0.00000 0.00001 0.00007 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 222 2S 0.00014 -0.00238 -0.00219 -0.00002 -0.00568 223 3PX 0.00000 0.00001 0.00002 0.00000 0.00002 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 131 132 133 134 135 131 3S 0.39066 132 3PX 0.00000 0.07280 133 3PY 0.00000 0.00000 0.07862 134 3PZ 0.00000 0.00000 0.00000 0.08038 135 4XX -0.00471 0.00000 0.00000 0.00000 0.00137 136 4YY -0.00224 0.00000 0.00000 0.00000 -0.00013 137 4ZZ -0.00403 0.00000 0.00000 0.00000 -0.00001 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S -0.00001 -0.00074 -0.00033 -0.00014 -0.00004 142 2S 0.00324 0.00978 0.00295 0.00235 0.00113 143 2PX 0.01614 0.00979 0.00244 0.00703 -0.00040 144 2PY 0.00148 0.00584 -0.00109 0.00152 0.00060 145 2PZ 0.00475 0.00908 0.00096 -0.00106 0.00108 146 3S -0.02110 0.01718 0.00298 0.00088 0.00223 147 3PX 0.00159 0.00053 0.00052 0.00458 -0.00003 148 3PY -0.00033 0.00487 0.00044 0.00116 0.00046 149 3PZ -0.00113 0.00808 -0.00004 0.00007 0.00084 150 4XX 0.00186 0.00015 0.00042 0.00083 0.00007 151 4YY -0.00041 -0.00056 -0.00030 -0.00016 -0.00005 152 4ZZ -0.00053 -0.00022 -0.00006 -0.00039 -0.00006 153 4XY 0.00020 0.00010 0.00023 0.00009 -0.00003 154 4XZ 0.00036 0.00015 0.00005 0.00007 -0.00006 155 4YZ 0.00005 0.00011 0.00006 0.00001 0.00002 156 14 C 1S 0.00002 0.00003 0.00008 0.00001 0.00000 157 2S -0.00044 -0.00061 -0.00112 -0.00020 0.00000 158 2PX 0.00010 -0.00026 0.00155 -0.00047 0.00000 159 2PY -0.00071 -0.00225 -0.00058 -0.00058 -0.00001 160 2PZ 0.00003 -0.00045 0.00045 -0.00014 0.00000 161 3S -0.00304 -0.00073 -0.00781 -0.00122 -0.00007 162 3PX -0.00019 -0.00003 0.00142 -0.00117 -0.00001 163 3PY -0.00237 -0.00451 -0.00325 -0.00077 -0.00020 164 3PZ 0.00001 -0.00082 0.00038 -0.00068 0.00000 165 4XX 0.00001 0.00001 0.00009 0.00001 0.00000 166 4YY 0.00002 -0.00005 0.00005 -0.00002 0.00000 167 4ZZ -0.00001 0.00005 -0.00006 0.00001 0.00000 168 4XY 0.00004 0.00005 0.00004 0.00004 0.00000 169 4XZ -0.00001 -0.00001 0.00001 0.00000 0.00000 170 4YZ 0.00002 0.00005 0.00002 0.00000 0.00000 171 15 C 1S 0.00013 0.00000 0.00020 0.00000 0.00000 172 2S -0.00094 0.00000 -0.00064 0.00000 0.00000 173 2PX 0.00000 -0.00089 0.00000 0.00000 0.00000 174 2PY -0.00071 0.00000 0.00294 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 176 3S -0.00260 0.00000 0.00240 0.00000 -0.00002 177 3PX 0.00000 -0.00305 0.00000 0.00000 0.00000 178 3PY 0.00240 0.00000 0.01070 0.00000 -0.00004 179 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 180 4XX -0.00002 0.00000 -0.00004 0.00000 0.00000 181 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 182 4ZZ -0.00002 0.00000 -0.00010 0.00000 0.00000 183 4XY 0.00000 -0.00005 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 -0.00006 0.00000 186 16 H 1S 0.04019 -0.00002 0.04708 0.00000 -0.00101 187 2S 0.02566 0.00001 0.04623 0.00010 -0.00261 188 3PX 0.00000 0.00063 0.00000 0.00000 0.00000 189 3PY 0.00167 0.00000 0.00012 0.00000 -0.00005 190 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 191 17 H 1S -0.00232 0.00001 -0.00001 -0.00381 0.00000 192 2S -0.00907 -0.00004 -0.00001 -0.01496 0.00020 193 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 196 18 H 1S 0.00007 0.00000 0.00003 0.00020 0.00000 197 2S 0.00115 0.00001 0.00083 0.00239 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 202 2S 0.00019 0.00000 -0.00021 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00010 -0.00009 0.00001 0.00000 207 2S 0.00028 0.00089 -0.00006 0.00006 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00012 -0.00011 0.00000 0.00000 212 2S 0.00003 0.00081 -0.00050 0.00038 0.00001 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00121 -0.00229 0.00009 -0.00006 0.00011 217 2S -0.00273 -0.00991 0.00024 0.00003 0.00076 218 3PX 0.00003 0.00022 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 221 23 H 1S -0.00182 -0.00212 0.00001 -0.00100 -0.00001 222 2S -0.00854 -0.00512 -0.00008 -0.00680 -0.00032 223 3PX 0.00003 0.00005 0.00000 0.00008 0.00000 224 3PY 0.00000 0.00001 -0.00001 0.00001 0.00000 225 3PZ -0.00001 0.00001 0.00000 0.00004 0.00000 136 137 138 139 140 136 4YY 0.00142 137 4ZZ -0.00016 0.00138 138 4XY 0.00000 0.00000 0.00066 139 4XZ 0.00000 0.00000 0.00000 0.00119 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 141 13 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 142 2S -0.00025 -0.00016 0.00043 0.00079 0.00013 143 2PX -0.00032 -0.00017 0.00076 0.00119 0.00036 144 2PY -0.00001 0.00004 0.00013 0.00031 0.00003 145 2PZ -0.00010 -0.00012 0.00033 -0.00003 0.00001 146 3S -0.00099 -0.00026 0.00029 0.00062 0.00009 147 3PX -0.00057 -0.00004 0.00013 0.00020 0.00011 148 3PY -0.00021 -0.00006 0.00017 0.00012 0.00003 149 3PZ -0.00016 -0.00038 0.00011 0.00007 -0.00001 150 4XX -0.00005 -0.00005 -0.00003 -0.00006 0.00002 151 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 152 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 153 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00000 154 4XZ -0.00001 0.00000 0.00004 0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00001 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00029 -0.00006 0.00005 0.00002 0.00001 162 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 163 3PY 0.00047 -0.00012 0.00013 -0.00004 0.00004 164 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00002 -0.00002 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 178 3PY 0.00000 -0.00010 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 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 16 H 1S 0.00510 -0.00110 0.00001 0.00000 0.00001 187 2S 0.00545 -0.00287 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 189 3PY 0.00008 -0.00004 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 191 17 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 192 2S -0.00020 0.00023 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S -0.00002 0.00001 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S -0.00014 -0.00014 -0.00002 -0.00003 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 222 2S -0.00011 0.00072 -0.00001 0.00013 -0.00001 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 13 C 1S 2.05229 142 2S -0.01213 0.30950 143 2PX 0.00000 0.00000 0.39038 144 2PY 0.00000 0.00000 0.00000 0.37983 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.39938 146 3S -0.03482 0.23312 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.10201 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.09624 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.09502 150 4XX -0.00112 -0.00478 0.00000 0.00000 0.00000 151 4YY -0.00115 -0.00480 0.00000 0.00000 0.00000 152 4ZZ -0.00105 -0.00558 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 -0.00014 0.00000 -0.00106 0.00000 157 2S -0.00014 0.00371 0.00000 0.02279 0.00000 158 2PX 0.00000 0.00000 0.00061 0.00000 0.00000 159 2PY -0.00106 0.02279 0.00000 0.07825 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00030 161 3S 0.00023 0.00377 0.00000 0.02895 0.00000 162 3PX 0.00000 0.00000 -0.00016 0.00000 0.00000 163 3PY -0.00111 0.01738 0.00000 0.03420 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 165 4XX 0.00000 -0.00022 0.00000 -0.00073 0.00000 166 4YY -0.00011 0.00255 0.00000 0.00277 0.00000 167 4ZZ 0.00000 -0.00027 0.00000 -0.00077 0.00000 168 4XY 0.00000 0.00000 0.00107 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00002 -0.00005 -0.00011 -0.00001 173 2PX 0.00000 -0.00004 -0.00003 -0.00019 -0.00001 174 2PY 0.00000 -0.00009 -0.00006 -0.00029 -0.00001 175 2PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00000 176 3S 0.00002 -0.00044 0.00010 -0.00071 0.00003 177 3PX 0.00003 -0.00061 -0.00026 -0.00225 -0.00045 178 3PY 0.00008 -0.00112 0.00155 -0.00058 0.00045 179 3PZ 0.00001 -0.00020 -0.00047 -0.00058 -0.00014 180 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00004 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 0.00000 0.00004 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 186 16 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 187 2S 0.00010 -0.00164 -0.00232 -0.00376 -0.00071 188 3PX 0.00000 0.00000 0.00002 0.00002 0.00001 189 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 190 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00006 0.00012 0.00002 0.00021 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00006 0.00004 0.00030 0.00001 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 207 2S 0.00013 -0.00217 -0.00115 -0.00457 -0.00080 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00001 0.00001 0.00006 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 212 2S 0.00014 -0.00244 0.00003 -0.00483 -0.00172 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00001 0.00000 0.00006 0.00001 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00180 0.02974 0.06106 0.01181 0.02528 217 2S -0.00117 0.01619 0.04102 0.00738 0.01649 218 3PX -0.00015 0.00179 0.00038 0.00058 0.00110 219 3PY -0.00003 0.00037 0.00060 0.00043 0.00023 220 3PZ -0.00007 0.00072 0.00113 0.00025 0.00010 221 23 H 1S -0.00173 0.02831 0.00017 0.01164 0.08553 222 2S -0.00091 0.01282 0.00016 0.00745 0.05904 223 3PX 0.00000 0.00001 0.00108 0.00000 0.00004 224 3PY -0.00003 0.00036 0.00000 0.00044 0.00083 225 3PZ -0.00022 0.00249 0.00003 0.00080 0.00151 146 147 148 149 150 146 3S 0.32144 147 3PX 0.00000 0.08835 148 3PY 0.00000 0.00000 0.08217 149 3PZ 0.00000 0.00000 0.00000 0.07406 150 4XX -0.00312 0.00000 0.00000 0.00000 0.00125 151 4YY -0.00343 0.00000 0.00000 0.00000 -0.00007 152 4ZZ -0.00457 0.00000 0.00000 0.00000 -0.00006 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00023 0.00000 -0.00111 0.00000 0.00000 157 2S 0.00377 0.00000 0.01738 0.00000 -0.00022 158 2PX 0.00000 -0.00016 0.00000 0.00000 0.00000 159 2PY 0.02895 0.00000 0.03420 0.00000 -0.00073 160 2PZ 0.00000 0.00000 0.00000 0.00064 0.00000 161 3S -0.00162 0.00000 0.01613 0.00000 -0.00103 162 3PX 0.00000 -0.00121 0.00000 0.00000 0.00000 163 3PY 0.01613 0.00000 0.01478 0.00000 -0.00170 164 3PZ 0.00000 0.00000 0.00000 0.00088 0.00000 165 4XX -0.00103 0.00000 -0.00170 0.00000 0.00001 166 4YY 0.00389 0.00000 0.00210 0.00000 -0.00003 167 4ZZ -0.00118 0.00000 -0.00138 0.00000 0.00000 168 4XY 0.00000 0.00070 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00063 0.00000 171 15 C 1S -0.00001 0.00000 0.00005 0.00000 0.00000 172 2S -0.00080 -0.00065 -0.00175 -0.00014 0.00000 173 2PX -0.00012 -0.00011 -0.00206 -0.00015 0.00000 174 2PY -0.00368 -0.00064 -0.00407 -0.00010 0.00000 175 2PZ -0.00033 -0.00033 -0.00036 -0.00006 0.00000 176 3S -0.00304 -0.00019 -0.00237 0.00001 0.00001 177 3PX -0.00073 -0.00003 -0.00451 -0.00082 0.00001 178 3PY -0.00781 0.00142 -0.00325 0.00038 0.00009 179 3PZ -0.00122 -0.00117 -0.00077 -0.00068 0.00001 180 4XX -0.00007 -0.00001 -0.00020 0.00000 0.00000 181 4YY 0.00029 0.00003 0.00047 0.00000 0.00000 182 4ZZ -0.00006 -0.00002 -0.00012 0.00000 0.00000 183 4XY 0.00005 0.00001 0.00013 0.00001 0.00000 184 4XZ 0.00002 0.00001 -0.00004 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00004 0.00000 0.00000 186 16 H 1S -0.00347 -0.00202 -0.00041 -0.00057 -0.00001 187 2S -0.01053 -0.00554 -0.00330 -0.00159 -0.00032 188 3PX 0.00007 0.00006 0.00009 0.00003 0.00000 189 3PY -0.00006 -0.00002 0.00002 -0.00001 0.00000 190 3PZ 0.00002 0.00003 0.00002 -0.00001 0.00000 191 17 H 1S 0.00004 0.00010 0.00002 -0.00002 0.00000 192 2S 0.00060 0.00099 0.00016 0.00050 0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S -0.00001 -0.00006 0.00005 -0.00004 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00010 0.00001 0.00025 0.00000 0.00000 202 2S 0.00150 0.00024 0.00289 0.00003 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S -0.00162 -0.00080 -0.00269 -0.00007 0.00000 207 2S -0.00679 -0.00217 -0.00751 -0.00093 0.00003 208 3PX -0.00002 0.00000 -0.00004 0.00000 0.00000 209 3PY 0.00007 0.00003 0.00024 0.00001 0.00000 210 3PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 211 21 H 1S -0.00218 -0.00001 -0.00250 -0.00069 0.00000 212 2S -0.00845 0.00002 -0.00738 -0.00273 0.00020 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00007 0.00000 0.00024 0.00004 0.00000 215 3PZ -0.00003 0.00000 -0.00004 0.00000 0.00000 216 22 H 1S 0.03086 0.03773 0.00729 0.01373 0.00138 217 2S 0.00498 0.04089 0.00691 0.01344 0.00228 218 3PX 0.00098 -0.00003 0.00013 0.00023 0.00001 219 3PY 0.00018 0.00013 0.00040 0.00004 -0.00002 220 3PZ 0.00033 0.00025 0.00005 0.00026 -0.00005 221 23 H 1S 0.03165 0.00008 0.00673 0.04975 -0.00108 222 2S 0.00608 0.00018 0.00639 0.05184 -0.00288 223 3PX 0.00001 0.00069 0.00000 0.00001 0.00000 224 3PY 0.00019 0.00000 0.00041 0.00017 -0.00002 225 3PZ 0.00133 0.00000 0.00017 0.00004 -0.00003 151 152 153 154 155 151 4YY 0.00137 152 4ZZ -0.00008 0.00127 153 4XY 0.00000 0.00000 0.00074 154 4XZ 0.00000 0.00000 0.00000 0.00075 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 156 14 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 157 2S 0.00255 -0.00027 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00107 0.00000 0.00000 159 2PY 0.00277 -0.00077 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00110 161 3S 0.00389 -0.00118 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00070 0.00000 0.00000 163 3PY 0.00210 -0.00138 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 165 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00003 -0.00003 0.00000 0.00000 0.00000 167 4ZZ -0.00003 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 -0.00010 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 171 15 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 0.00001 0.00000 0.00002 0.00000 0.00001 174 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 175 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 176 3S 0.00002 -0.00001 0.00004 -0.00001 0.00002 177 3PX -0.00005 0.00005 0.00005 -0.00001 0.00005 178 3PY 0.00005 -0.00006 0.00004 0.00001 0.00002 179 3PZ -0.00002 0.00001 0.00004 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 16 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 187 2S 0.00064 -0.00010 0.00013 -0.00002 0.00004 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 207 2S -0.00008 0.00019 0.00021 -0.00002 0.00010 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 212 2S -0.00013 0.00004 0.00000 0.00000 0.00031 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00098 -0.00093 0.00116 0.00211 0.00050 217 2S -0.00163 -0.00122 0.00027 0.00049 0.00012 218 3PX -0.00005 -0.00006 0.00001 0.00002 0.00003 219 3PY -0.00001 -0.00003 -0.00001 0.00003 0.00000 220 3PZ -0.00002 0.00000 0.00003 0.00000 0.00000 221 23 H 1S -0.00103 0.00380 0.00000 0.00005 0.00164 222 2S -0.00177 0.00473 0.00000 0.00002 0.00040 223 3PX 0.00000 0.00000 0.00002 -0.00007 0.00000 224 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 225 3PZ -0.00007 0.00003 0.00000 0.00000 0.00005 156 157 158 159 160 156 14 C 1S 2.05229 157 2S -0.01213 0.30950 158 2PX 0.00000 0.00000 0.39038 159 2PY 0.00000 0.00000 0.00000 0.37983 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.39938 161 3S -0.03482 0.23312 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.10201 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.09624 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.09503 165 4XX -0.00112 -0.00478 0.00000 0.00000 0.00000 166 4YY -0.00115 -0.00480 0.00000 0.00000 0.00000 167 4ZZ -0.00105 -0.00558 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 -0.00013 -0.00072 -0.00010 -0.00019 172 2S -0.00011 0.00306 0.01601 0.00220 0.00417 173 2PX -0.00072 0.01500 0.03481 0.00787 0.01342 174 2PY -0.00012 0.00238 0.00746 -0.00066 0.00202 175 2PZ -0.00019 0.00421 0.01317 0.00209 -0.00014 176 3S -0.00001 0.00324 0.01614 0.00148 0.00475 177 3PX -0.00074 0.00978 0.00979 0.00584 0.00908 178 3PY -0.00033 0.00295 0.00244 -0.00109 0.00096 179 3PZ -0.00014 0.00235 0.00703 0.00152 -0.00106 180 4XX -0.00004 0.00113 -0.00040 0.00060 0.00108 181 4YY 0.00000 -0.00025 -0.00032 -0.00001 -0.00010 182 4ZZ 0.00000 -0.00016 -0.00017 0.00004 -0.00012 183 4XY -0.00002 0.00043 0.00076 0.00013 0.00033 184 4XZ -0.00004 0.00079 0.00119 0.00031 -0.00003 185 4YZ -0.00001 0.00013 0.00036 0.00003 0.00001 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00006 0.00004 0.00030 0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00006 0.00012 0.00002 0.00021 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 202 2S 0.00010 -0.00164 -0.00232 -0.00376 -0.00071 203 3PX 0.00000 0.00000 0.00002 0.00002 0.00001 204 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 205 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 206 20 H 1S -0.00180 0.02974 0.06106 0.01181 0.02528 207 2S -0.00117 0.01619 0.04102 0.00737 0.01649 208 3PX -0.00015 0.00179 0.00038 0.00058 0.00110 209 3PY -0.00003 0.00037 0.00060 0.00043 0.00023 210 3PZ -0.00007 0.00072 0.00113 0.00025 0.00010 211 21 H 1S -0.00173 0.02831 0.00017 0.01164 0.08553 212 2S -0.00091 0.01282 0.00016 0.00745 0.05905 213 3PX 0.00000 0.00001 0.00108 0.00000 0.00004 214 3PY -0.00003 0.00036 0.00000 0.00044 0.00083 215 3PZ -0.00022 0.00249 0.00003 0.00080 0.00151 216 22 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 217 2S 0.00013 -0.00217 -0.00115 -0.00458 -0.00080 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00001 0.00001 0.00006 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 222 2S 0.00014 -0.00244 0.00003 -0.00483 -0.00172 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00001 0.00000 0.00006 0.00001 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 3S 0.32144 162 3PX 0.00000 0.08834 163 3PY 0.00000 0.00000 0.08217 164 3PZ 0.00000 0.00000 0.00000 0.07406 165 4XX -0.00312 0.00000 0.00000 0.00000 0.00125 166 4YY -0.00343 0.00000 0.00000 0.00000 -0.00007 167 4ZZ -0.00457 0.00000 0.00000 0.00000 -0.00006 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00098 -0.00034 -0.00015 -0.00004 -0.00004 172 2S -0.00141 0.01060 0.00099 0.00221 0.00107 173 2PX 0.02580 0.01322 0.00554 0.01004 -0.00022 174 2PY 0.00549 0.00461 0.00093 0.00107 0.00062 175 2PZ 0.00574 0.00847 0.00145 -0.00186 0.00117 176 3S -0.02110 0.00159 -0.00033 -0.00113 0.00186 177 3PX 0.01718 0.00053 0.00487 0.00808 0.00015 178 3PY 0.00298 0.00052 0.00044 -0.00004 0.00042 179 3PZ 0.00088 0.00458 0.00116 0.00007 0.00083 180 4XX 0.00223 -0.00003 0.00047 0.00084 0.00007 181 4YY -0.00099 -0.00057 -0.00021 -0.00016 -0.00005 182 4ZZ -0.00026 -0.00004 -0.00006 -0.00038 -0.00005 183 4XY 0.00029 0.00013 0.00017 0.00011 -0.00003 184 4XZ 0.00061 0.00020 0.00012 0.00007 -0.00006 185 4YZ 0.00009 0.00011 0.00003 -0.00001 0.00002 186 16 H 1S 0.00010 0.00001 0.00025 0.00000 0.00000 187 2S 0.00150 0.00024 0.00289 0.00003 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00001 -0.00006 0.00005 -0.00004 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00004 0.00010 0.00002 -0.00002 0.00000 197 2S 0.00060 0.00099 0.00016 0.00050 0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S -0.00347 -0.00202 -0.00041 -0.00057 -0.00001 202 2S -0.01053 -0.00554 -0.00330 -0.00159 -0.00032 203 3PX 0.00007 0.00006 0.00009 0.00003 0.00000 204 3PY -0.00006 -0.00002 0.00002 -0.00001 0.00000 205 3PZ 0.00002 0.00003 0.00002 -0.00001 0.00000 206 20 H 1S 0.03086 0.03773 0.00729 0.01373 0.00138 207 2S 0.00498 0.04089 0.00690 0.01344 0.00228 208 3PX 0.00098 -0.00003 0.00013 0.00023 0.00001 209 3PY 0.00018 0.00013 0.00040 0.00004 -0.00002 210 3PZ 0.00033 0.00025 0.00005 0.00026 -0.00005 211 21 H 1S 0.03165 0.00008 0.00673 0.04975 -0.00108 212 2S 0.00608 0.00018 0.00638 0.05184 -0.00288 213 3PX 0.00001 0.00069 0.00000 0.00001 0.00000 214 3PY 0.00019 0.00000 0.00041 0.00017 -0.00002 215 3PZ 0.00133 0.00000 0.00017 0.00004 -0.00003 216 22 H 1S -0.00162 -0.00080 -0.00269 -0.00007 0.00000 217 2S -0.00679 -0.00217 -0.00751 -0.00093 0.00003 218 3PX -0.00002 0.00000 -0.00004 0.00000 0.00000 219 3PY 0.00007 0.00003 0.00024 0.00001 0.00000 220 3PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 221 23 H 1S -0.00218 -0.00001 -0.00250 -0.00069 0.00000 222 2S -0.00845 0.00002 -0.00738 -0.00272 0.00020 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00007 0.00000 0.00024 0.00004 0.00000 225 3PZ -0.00003 0.00000 -0.00004 0.00000 0.00000 166 167 168 169 170 166 4YY 0.00137 167 4ZZ -0.00008 0.00127 168 4XY 0.00000 0.00000 0.00074 169 4XZ 0.00000 0.00000 0.00000 0.00075 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 171 15 C 1S 0.00000 0.00000 -0.00002 -0.00003 -0.00001 172 2S -0.00016 -0.00014 0.00046 0.00073 0.00012 173 2PX -0.00039 -0.00029 0.00071 0.00124 0.00031 174 2PY -0.00001 0.00001 0.00013 0.00029 0.00004 175 2PZ -0.00011 -0.00013 0.00030 -0.00003 0.00000 176 3S -0.00041 -0.00053 0.00020 0.00036 0.00005 177 3PX -0.00056 -0.00022 0.00010 0.00015 0.00011 178 3PY -0.00030 -0.00006 0.00023 0.00005 0.00006 179 3PZ -0.00016 -0.00039 0.00009 0.00007 0.00001 180 4XX -0.00005 -0.00006 -0.00003 -0.00006 0.00002 181 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 182 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 183 4XY 0.00000 -0.00002 -0.00001 0.00004 0.00000 184 4XZ -0.00001 0.00000 0.00002 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 202 2S 0.00064 -0.00010 0.00013 -0.00002 0.00004 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S -0.00098 -0.00093 0.00115 0.00211 0.00050 207 2S -0.00163 -0.00122 0.00027 0.00049 0.00012 208 3PX -0.00005 -0.00006 0.00001 0.00002 0.00003 209 3PY -0.00001 -0.00003 -0.00001 0.00003 0.00000 210 3PZ -0.00002 0.00000 0.00003 0.00000 0.00000 211 21 H 1S -0.00103 0.00380 0.00000 0.00005 0.00164 212 2S -0.00177 0.00473 0.00000 0.00002 0.00040 213 3PX 0.00000 0.00000 0.00002 -0.00007 0.00000 214 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 215 3PZ -0.00007 0.00003 0.00000 0.00000 0.00005 216 22 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 217 2S -0.00008 0.00019 0.00021 -0.00002 0.00010 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 222 2S -0.00013 0.00004 0.00000 0.00000 0.00031 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 15 C 1S 2.05365 172 2S -0.01125 0.30909 173 2PX 0.00000 0.00000 0.38669 174 2PY 0.00000 0.00000 0.00000 0.40638 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.38945 176 3S -0.04138 0.24743 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.09052 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.08663 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09366 180 4XX -0.00107 -0.00527 0.00000 0.00000 0.00000 181 4YY -0.00105 -0.00404 0.00000 0.00000 0.00000 182 4ZZ -0.00109 -0.00465 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00000 0.00008 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00010 0.00000 0.00017 0.00034 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 197 2S 0.00016 -0.00229 -0.00005 0.00000 -0.00868 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 201 19 H 1S -0.00187 0.02963 0.00002 0.09883 0.00009 202 2S -0.00177 0.01664 0.00001 0.06535 0.00010 203 3PX 0.00000 0.00000 0.00111 0.00000 0.00000 204 3PY -0.00026 0.00282 0.00000 0.00290 0.00001 205 3PZ 0.00000 0.00000 0.00000 0.00001 0.00104 206 20 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 207 2S 0.00012 -0.00227 -0.00751 0.00001 0.00006 208 3PX 0.00000 0.00001 0.00007 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 212 2S 0.00014 -0.00238 -0.00219 -0.00002 -0.00568 213 3PX 0.00000 0.00001 0.00002 0.00000 0.00002 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00009 0.00016 0.00014 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00008 0.00006 0.00014 0.00013 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 3S 0.39066 177 3PX 0.00000 0.07280 178 3PY 0.00000 0.00000 0.07861 179 3PZ 0.00000 0.00000 0.00000 0.08038 180 4XX -0.00471 0.00000 0.00000 0.00000 0.00137 181 4YY -0.00224 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00403 0.00000 0.00000 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 16 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 187 2S 0.00019 0.00000 -0.00021 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00007 0.00000 0.00003 0.00020 0.00000 192 2S 0.00115 0.00001 0.00083 0.00239 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00232 0.00001 -0.00001 -0.00381 0.00000 197 2S -0.00907 -0.00004 -0.00001 -0.01496 0.00020 198 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 201 19 H 1S 0.04019 -0.00002 0.04707 0.00000 -0.00101 202 2S 0.02566 0.00001 0.04623 0.00010 -0.00261 203 3PX 0.00000 0.00063 0.00000 0.00000 0.00000 204 3PY 0.00167 0.00000 0.00012 0.00000 -0.00005 205 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 206 20 H 1S -0.00121 -0.00229 0.00009 -0.00006 0.00011 207 2S -0.00273 -0.00991 0.00024 0.00003 0.00076 208 3PX 0.00003 0.00022 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 211 21 H 1S -0.00182 -0.00212 0.00001 -0.00100 -0.00001 212 2S -0.00854 -0.00512 -0.00008 -0.00680 -0.00032 213 3PX 0.00003 0.00005 0.00000 0.00008 0.00000 214 3PY 0.00000 0.00001 -0.00001 0.00001 0.00000 215 3PZ -0.00001 0.00001 0.00000 0.00004 0.00000 216 22 H 1S 0.00000 0.00010 -0.00009 0.00001 0.00000 217 2S 0.00028 0.00089 -0.00006 0.00006 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00012 -0.00011 0.00000 0.00000 222 2S 0.00003 0.00081 -0.00050 0.00038 0.00001 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YY 0.00142 182 4ZZ -0.00016 0.00138 183 4XY 0.00000 0.00000 0.00066 184 4XZ 0.00000 0.00000 0.00000 0.00119 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 186 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00002 0.00001 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 197 2S -0.00020 0.00023 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00510 -0.00110 0.00000 0.00000 0.00001 202 2S 0.00545 -0.00287 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 204 3PY 0.00008 -0.00004 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S -0.00014 -0.00014 -0.00002 -0.00003 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 212 2S -0.00011 0.00072 -0.00001 0.00013 -0.00001 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 190 186 16 H 1S 0.22201 187 2S 0.12147 0.17371 188 3PX 0.00000 0.00000 0.00015 189 3PY 0.00000 0.00000 0.00000 0.00048 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 191 17 H 1S -0.00001 -0.00078 0.00000 0.00000 0.00000 192 2S -0.00091 -0.00446 0.00000 -0.00001 -0.00004 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 195 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00001 -0.00041 0.00000 0.00000 0.00000 217 2S -0.00050 -0.00204 -0.00003 -0.00001 0.00000 218 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00029 0.00000 0.00000 0.00000 222 2S -0.00035 -0.00140 -0.00001 -0.00001 -0.00003 223 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 191 192 193 194 195 191 17 H 1S 0.21997 192 2S 0.11878 0.16653 193 3PX 0.00000 0.00000 0.00021 194 3PY 0.00000 0.00000 0.00000 0.00027 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 196 18 H 1S -0.00001 -0.00086 0.00000 0.00000 0.00000 197 2S -0.00086 -0.00545 0.00000 -0.00005 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00002 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 217 2S 0.00003 0.00051 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 197 198 199 200 196 18 H 1S 0.21997 197 2S 0.11878 0.16653 198 3PX 0.00000 0.00000 0.00021 199 3PY 0.00000 0.00000 0.00000 0.00027 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 201 19 H 1S -0.00001 -0.00091 0.00000 0.00000 0.00000 202 2S -0.00078 -0.00446 0.00000 -0.00001 -0.00002 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 205 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 207 2S 0.00003 0.00051 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00002 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 19 H 1S 0.22201 202 2S 0.12147 0.17371 203 3PX 0.00000 0.00000 0.00015 204 3PY 0.00000 0.00000 0.00000 0.00048 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 206 20 H 1S -0.00001 -0.00041 0.00000 0.00000 0.00000 207 2S -0.00050 -0.00204 -0.00003 -0.00001 0.00000 208 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 209 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00029 0.00000 0.00000 0.00000 212 2S -0.00035 -0.00140 -0.00001 -0.00001 -0.00003 213 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 214 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 215 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 20 H 1S 0.21885 207 2S 0.11819 0.16485 208 3PX 0.00000 0.00000 0.00033 209 3PY 0.00000 0.00000 0.00000 0.00017 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 211 21 H 1S -0.00048 -0.00720 0.00000 0.00000 0.00010 212 2S -0.00777 -0.02291 -0.00008 0.00000 0.00034 213 3PX 0.00004 0.00019 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00007 0.00009 0.00000 0.00000 0.00001 216 22 H 1S -0.00004 -0.00176 0.00000 0.00000 0.00000 217 2S -0.00176 -0.00789 0.00000 -0.00003 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00038 0.00000 0.00000 0.00000 222 2S 0.00035 0.00380 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 21 H 1S 0.21882 212 2S 0.12173 0.17825 213 3PX 0.00000 0.00000 0.00015 214 3PY 0.00000 0.00000 0.00000 0.00018 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 216 22 H 1S 0.00000 0.00035 0.00000 0.00000 0.00000 217 2S 0.00038 0.00380 0.00000 -0.00001 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00003 -0.00160 0.00000 0.00000 0.00000 222 2S -0.00160 -0.00699 0.00000 -0.00003 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 22 H 1S 0.21885 217 2S 0.11819 0.16485 218 3PX 0.00000 0.00000 0.00033 219 3PY 0.00000 0.00000 0.00000 0.00017 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 221 23 H 1S -0.00048 -0.00720 0.00000 0.00000 0.00010 222 2S -0.00777 -0.02291 -0.00008 0.00000 0.00034 223 3PX 0.00004 0.00019 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00007 0.00009 0.00000 0.00000 0.00001 221 222 223 224 225 221 23 H 1S 0.21882 222 2S 0.12173 0.17825 223 3PX 0.00000 0.00000 0.00015 224 3PY 0.00000 0.00000 0.00000 0.00018 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 Gross orbital populations: 1 1 1 C 1S 1.99268 2 2S 0.69910 3 2PX 0.60428 4 2PY 0.70725 5 2PZ 0.71003 6 3S 0.47732 7 3PX 0.12206 8 3PY 0.22694 9 3PZ 0.24899 10 4XX 0.00611 11 4YY -0.00216 12 4ZZ -0.00401 13 4XY 0.01069 14 4XZ 0.01515 15 4YZ 0.00728 16 2 O 1S 1.99233 17 2S 0.89205 18 2PX 0.87708 19 2PY 0.96160 20 2PZ 1.07782 21 3S 1.02929 22 3PX 0.47948 23 3PY 0.56862 24 3PZ 0.63846 25 4XX 0.00578 26 4YY -0.00336 27 4ZZ -0.01139 28 4XY 0.00779 29 4XZ 0.00343 30 4YZ 0.00534 31 3 C 1S 1.99200 32 2S 0.71667 33 2PX 0.71457 34 2PY 0.53804 35 2PZ 0.72688 36 3S 0.41159 37 3PX 0.21135 38 3PY 0.09848 39 3PZ 0.22622 40 4XX 0.00117 41 4YY 0.00452 42 4ZZ 0.00067 43 4XY 0.01901 44 4XZ 0.00713 45 4YZ 0.02004 46 4 C 1S 1.99268 47 2S 0.69910 48 2PX 0.60430 49 2PY 0.70726 50 2PZ 0.71004 51 3S 0.47729 52 3PX 0.12205 53 3PY 0.22694 54 3PZ 0.24899 55 4XX 0.00611 56 4YY -0.00216 57 4ZZ -0.00401 58 4XY 0.01069 59 4XZ 0.01515 60 4YZ 0.00728 61 5 H 1S 0.54644 62 2S 0.35579 63 3PX 0.00197 64 3PY 0.00125 65 3PZ 0.00775 66 6 H 1S 0.54664 67 2S 0.34579 68 3PX 0.00745 69 3PY 0.00103 70 3PZ 0.00225 71 7 O 1S 1.99233 72 2S 0.89204 73 2PX 0.87708 74 2PY 0.96159 75 2PZ 1.07783 76 3S 1.02929 77 3PX 0.47948 78 3PY 0.56861 79 3PZ 0.63847 80 4XX 0.00578 81 4YY -0.00336 82 4ZZ -0.01139 83 4XY 0.00779 84 4XZ 0.00343 85 4YZ 0.00534 86 8 H 1S 0.54359 87 2S 0.35263 88 3PX 0.00152 89 3PY 0.00291 90 3PZ 0.00700 91 9 H 1S 0.54358 92 2S 0.35263 93 3PX 0.00152 94 3PY 0.00291 95 3PZ 0.00700 96 10 C 1S 1.99217 97 2S 0.70700 98 2PX 0.57183 99 2PY 0.76745 100 2PZ 0.71639 101 3S 0.51904 102 3PX 0.42025 103 3PY 0.18765 104 3PZ 0.18954 105 4XX -0.02425 106 4YY -0.00101 107 4ZZ -0.00108 108 4XY 0.00588 109 4XZ 0.00254 110 4YZ 0.01320 111 11 C 1S 1.99217 112 2S 0.70700 113 2PX 0.57183 114 2PY 0.76745 115 2PZ 0.71639 116 3S 0.51904 117 3PX 0.42026 118 3PY 0.18764 119 3PZ 0.18955 120 4XX -0.02425 121 4YY -0.00101 122 4ZZ -0.00108 123 4XY 0.00588 124 4XZ 0.00254 125 4YZ 0.01320 126 12 C 1S 1.99303 127 2S 0.68086 128 2PX 0.68387 129 2PY 0.71952 130 2PZ 0.69262 131 3S 0.60392 132 3PX 0.22363 133 3PY 0.27871 134 3PZ 0.23015 135 4XX -0.00578 136 4YY -0.00209 137 4ZZ -0.00387 138 4XY 0.00560 139 4XZ 0.01076 140 4YZ 0.00663 141 13 C 1S 1.99233 142 2S 0.68445 143 2PX 0.69522 144 2PY 0.68221 145 2PZ 0.70968 146 3S 0.58291 147 3PX 0.27664 148 3PY 0.26061 149 3PZ 0.29794 150 4XX -0.00572 151 4YY -0.00467 152 4ZZ -0.00785 153 4XY 0.00668 154 4XZ 0.00641 155 4YZ 0.00640 156 14 C 1S 1.99233 157 2S 0.68445 158 2PX 0.69522 159 2PY 0.68221 160 2PZ 0.70968 161 3S 0.58290 162 3PX 0.27664 163 3PY 0.26061 164 3PZ 0.29795 165 4XX -0.00572 166 4YY -0.00467 167 4ZZ -0.00785 168 4XY 0.00668 169 4XZ 0.00641 170 4YZ 0.00640 171 15 C 1S 1.99303 172 2S 0.68085 173 2PX 0.68385 174 2PY 0.71952 175 2PZ 0.69261 176 3S 0.60395 177 3PX 0.22365 178 3PY 0.27871 179 3PZ 0.23016 180 4XX -0.00578 181 4YY -0.00209 182 4ZZ -0.00387 183 4XY 0.00560 184 4XZ 0.01076 185 4YZ 0.00663 186 16 H 1S 0.53923 187 2S 0.36004 188 3PX 0.00230 189 3PY 0.00763 190 3PZ 0.00211 191 17 H 1S 0.53571 192 2S 0.36501 193 3PX 0.00287 194 3PY 0.00397 195 3PZ 0.00631 196 18 H 1S 0.53571 197 2S 0.36501 198 3PX 0.00287 199 3PY 0.00397 200 3PZ 0.00631 201 19 H 1S 0.53923 202 2S 0.36004 203 3PX 0.00230 204 3PY 0.00763 205 3PZ 0.00211 206 20 H 1S 0.53542 207 2S 0.34846 208 3PX 0.00547 209 3PY 0.00287 210 3PZ 0.00363 211 21 H 1S 0.53529 212 2S 0.35828 213 3PX 0.00239 214 3PY 0.00289 215 3PZ 0.00670 216 22 H 1S 0.53542 217 2S 0.34846 218 3PX 0.00547 219 3PY 0.00287 220 3PZ 0.00363 221 23 H 1S 0.53529 222 2S 0.35828 223 3PX 0.00239 224 3PY 0.00289 225 3PZ 0.00670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845960 0.238267 -0.057633 0.329736 0.001047 0.003083 2 O 0.238267 8.269525 0.263919 -0.035048 -0.049443 -0.033445 3 C -0.057633 0.263919 4.519342 -0.057631 0.368772 0.374309 4 C 0.329736 -0.035048 -0.057631 4.845947 0.001047 0.003083 5 H 0.001047 -0.049443 0.368772 0.001047 0.705001 -0.071487 6 H 0.003083 -0.033445 0.374309 0.003083 -0.071487 0.660709 7 O -0.035050 -0.049085 0.263919 0.238267 -0.049444 -0.033445 8 H -0.034702 0.002283 0.006043 0.376239 -0.000524 0.000240 9 H 0.376232 -0.040459 0.006042 -0.034701 -0.000524 0.000240 10 C -0.028239 0.005527 0.000892 -0.028182 0.001410 0.000354 11 C -0.028185 -0.000906 0.000893 -0.028243 0.001410 0.000354 12 C -0.049704 0.000160 0.000206 0.340998 0.002621 -0.000425 13 C -0.015524 0.000232 -0.000023 -0.034675 -0.000088 0.000014 14 C -0.034674 0.002762 -0.000023 -0.015522 -0.000088 0.000014 15 C 0.340993 -0.050347 0.000206 -0.049702 0.002621 -0.000424 16 H 0.005621 -0.000067 -0.000354 -0.036912 0.000095 -0.000004 17 H 0.000113 -0.000026 -0.000091 0.002049 0.000338 -0.000003 18 H 0.002049 0.000161 -0.000091 0.000113 0.000338 -0.000003 19 H -0.036905 0.000289 -0.000353 0.005619 0.000095 -0.000004 20 H 0.003676 -0.000066 0.000002 0.000255 0.000001 0.000000 21 H -0.006178 0.000072 -0.000009 0.001464 -0.000003 0.000000 22 H 0.000255 0.000002 0.000002 0.003677 0.000001 0.000000 23 H 0.001464 0.000001 -0.000009 -0.006178 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.035050 -0.034702 0.376232 -0.028239 -0.028185 -0.049704 2 O -0.049085 0.002283 -0.040459 0.005527 -0.000906 0.000160 3 C 0.263919 0.006043 0.006042 0.000892 0.000893 0.000206 4 C 0.238267 0.376239 -0.034701 -0.028182 -0.028243 0.340998 5 H -0.049444 -0.000524 -0.000524 0.001410 0.001410 0.002621 6 H -0.033445 0.000240 0.000240 0.000354 0.000354 -0.000425 7 O 8.269537 -0.040460 0.002283 -0.000907 0.005528 -0.050354 8 H -0.040460 0.658285 -0.006531 0.000918 0.005934 -0.063461 9 H 0.002283 -0.006531 0.658280 0.005932 0.000918 0.002704 10 C -0.000907 0.000918 0.005932 4.897264 0.656940 -0.048448 11 C 0.005528 0.005934 0.000918 0.656940 4.897276 0.358989 12 C -0.050354 -0.063461 0.002704 -0.048448 0.358989 5.048859 13 C 0.002762 -0.001053 0.000630 -0.030020 -0.032232 0.328254 14 C 0.000232 0.000629 -0.001051 -0.032232 -0.030021 -0.045529 15 C 0.000161 0.002704 -0.063453 0.358987 -0.048449 0.006711 16 H 0.000289 -0.004412 -0.000201 0.006467 -0.036533 0.379805 17 H 0.000162 -0.000182 0.000019 -0.045776 0.378766 -0.041197 18 H -0.000026 0.000019 -0.000182 0.378765 -0.045776 0.005271 19 H -0.000067 -0.000200 -0.004410 -0.036533 0.006467 0.000028 20 H 0.000002 0.000021 -0.000221 -0.004838 0.002201 0.001554 21 H 0.000001 -0.000434 0.006513 0.005070 0.001047 0.001109 22 H -0.000066 -0.000221 0.000021 0.002201 -0.004838 -0.025164 23 H 0.000072 0.006515 -0.000434 0.001047 0.005070 -0.035417 13 14 15 16 17 18 1 C -0.015524 -0.034674 0.340993 0.005621 0.000113 0.002049 2 O 0.000232 0.002762 -0.050347 -0.000067 -0.000026 0.000161 3 C -0.000023 -0.000023 0.000206 -0.000354 -0.000091 -0.000091 4 C -0.034675 -0.015522 -0.049702 -0.036912 0.002049 0.000113 5 H -0.000088 -0.000088 0.002621 0.000095 0.000338 0.000338 6 H 0.000014 0.000014 -0.000424 -0.000004 -0.000003 -0.000003 7 O 0.002762 0.000232 0.000161 0.000289 0.000162 -0.000026 8 H -0.001053 0.000629 0.002704 -0.004412 -0.000182 0.000019 9 H 0.000630 -0.001051 -0.063453 -0.000201 0.000019 -0.000182 10 C -0.030020 -0.032232 0.358987 0.006467 -0.045776 0.378765 11 C -0.032232 -0.030021 -0.048449 -0.036533 0.378766 -0.045776 12 C 0.328254 -0.045529 0.006711 0.379805 -0.041197 0.005271 13 C 5.002805 0.353432 -0.045532 -0.035506 0.002772 -0.000058 14 C 0.353432 5.002794 0.328254 0.005418 -0.000058 0.002772 15 C -0.045532 0.328254 5.048864 0.000028 0.005271 -0.041198 16 H -0.035506 0.005418 0.000028 0.639416 -0.006246 -0.000142 17 H 0.002772 -0.000058 0.005271 -0.006246 0.624963 -0.007261 18 H -0.000058 0.002772 -0.041198 -0.000142 -0.007261 0.624962 19 H 0.005418 -0.035508 0.379804 0.000000 -0.000142 -0.006246 20 H -0.030839 0.375635 -0.025165 -0.000139 -0.000010 0.000563 21 H -0.032464 0.369314 -0.035417 -0.000165 0.000019 -0.000182 22 H 0.375634 -0.030840 0.001554 -0.003026 0.000563 -0.000010 23 H 0.369314 -0.032464 0.001109 -0.002122 -0.000182 0.000019 19 20 21 22 23 1 C -0.036905 0.003676 -0.006178 0.000255 0.001464 2 O 0.000289 -0.000066 0.000072 0.000002 0.000001 3 C -0.000353 0.000002 -0.000009 0.000002 -0.000009 4 C 0.005619 0.000255 0.001464 0.003677 -0.006178 5 H 0.000095 0.000001 -0.000003 0.000001 -0.000003 6 H -0.000004 0.000000 0.000000 0.000000 0.000000 7 O -0.000067 0.000002 0.000001 -0.000066 0.000072 8 H -0.000200 0.000021 -0.000434 -0.000221 0.006515 9 H -0.004410 -0.000221 0.006513 0.000021 -0.000434 10 C -0.036533 -0.004838 0.005070 0.002201 0.001047 11 C 0.006467 0.002201 0.001047 -0.004838 0.005070 12 C 0.000028 0.001554 0.001109 -0.025164 -0.035417 13 C 0.005418 -0.030839 -0.032464 0.375634 0.369314 14 C -0.035508 0.375635 0.369314 -0.030840 -0.032464 15 C 0.379804 -0.025165 -0.035417 0.001554 0.001109 16 H 0.000000 -0.000139 -0.000165 -0.003026 -0.002122 17 H -0.000142 -0.000010 0.000019 0.000563 -0.000182 18 H -0.006246 0.000563 -0.000182 -0.000010 0.000019 19 H 0.639411 -0.003025 -0.002123 -0.000139 -0.000165 20 H -0.003025 0.620817 -0.037588 -0.011497 0.004504 21 H -0.002123 -0.037588 0.641261 0.004504 -0.010267 22 H -0.000139 -0.011497 0.004504 0.620816 -0.037587 23 H -0.000165 0.004504 -0.010267 -0.037587 0.641261 Mulliken charges: 1 1 C 0.178296 2 O -0.524307 3 C 0.311671 4 C 0.178299 5 H 0.086804 6 H 0.096838 7 O -0.524311 8 H 0.092350 9 H 0.092351 10 C -0.066601 11 C -0.066611 12 C -0.117571 13 C -0.183251 14 C -0.183245 15 C -0.117582 16 H 0.088689 17 H 0.086137 18 H 0.086138 19 H 0.088688 20 H 0.104156 21 H 0.094453 22 H 0.104156 23 H 0.094453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270647 2 O -0.524307 3 C 0.495313 4 C 0.270649 7 O -0.524311 10 C 0.019537 11 C 0.019527 12 C -0.028882 13 C 0.015358 14 C 0.015364 15 C -0.028895 Electronic spatial extent (au): = 1342.6862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6822 Y= 0.0000 Z= 0.0836 Tot= 1.6843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8167 YY= -66.7493 ZZ= -62.2196 XY= 0.0000 XZ= 2.0029 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8882 YY= -1.8207 ZZ= 2.7089 XY= 0.0000 XZ= 2.0029 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2542 YYY= 0.0002 ZZZ= -1.3497 XYY= -6.8260 XXY= -0.0006 XXZ= 3.2425 XZZ= 5.0586 YZZ= 0.0000 YYZ= 1.5621 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.8327 YYYY= -445.9164 ZZZZ= -350.4094 XXXY= -0.0012 XXXZ= 5.8832 YYYX= 0.0012 YYYZ= -0.0008 ZZZX= -2.2339 ZZZY= 0.0003 XXYY= -250.1066 XXZZ= -222.9506 YYZZ= -128.8284 XXYZ= -0.0007 YYXZ= -0.7140 ZZXY= 0.0004 N-N= 6.749840476206D+02 E-N=-2.515262509457D+03 KE= 4.960499193256D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148461 29.025958 2 O -19.148456 29.025961 3 O -10.271175 15.889132 4 O -10.238024 15.887186 5 O -10.237837 15.895344 6 O -10.192485 15.895653 7 O -10.192456 15.886034 8 O -10.189131 15.883604 9 O -10.188951 15.890435 10 O -10.182366 15.875603 11 O -10.181514 15.889358 12 O -1.079132 2.273349 13 O -0.988715 2.736339 14 O -0.863635 1.367429 15 O -0.752058 1.615482 16 O -0.751048 1.503959 17 O -0.742416 1.493921 18 O -0.639374 1.700170 19 O -0.613703 1.657060 20 O -0.594263 1.498690 21 O -0.592611 1.389898 22 O -0.528135 1.003751 23 O -0.498776 1.576543 24 O -0.496779 1.187492 25 O -0.482622 1.451647 26 O -0.463037 1.150807 27 O -0.437557 1.467514 28 O -0.424994 1.182133 29 O -0.409608 1.245809 30 O -0.399620 1.352894 31 O -0.392350 1.551432 32 O -0.380123 1.273079 33 O -0.377317 1.415839 34 O -0.348875 1.568281 35 O -0.344644 1.575012 36 O -0.325663 2.227574 37 O -0.308785 1.462173 38 O -0.302125 1.576687 39 O -0.262354 1.602664 40 O -0.257694 2.133821 41 O -0.232329 1.739243 42 V 0.016547 1.383392 43 V 0.076170 0.907671 44 V 0.097203 1.294748 45 V 0.116810 0.925127 46 V 0.126001 1.675543 47 V 0.139271 1.040245 48 V 0.145135 1.230799 49 V 0.145352 1.295832 50 V 0.161638 1.279871 51 V 0.163189 1.447300 52 V 0.164756 1.448597 53 V 0.183835 1.229704 54 V 0.185342 1.253325 55 V 0.194982 1.327236 56 V 0.205804 1.744931 57 V 0.211012 1.604814 58 V 0.223376 1.662841 59 V 0.228123 1.347825 60 V 0.237369 2.261399 61 V 0.239501 1.333747 62 V 0.256136 1.660071 63 V 0.282538 1.896413 64 V 0.315303 2.137672 65 V 0.343500 1.936099 66 V 0.409890 1.788232 67 V 0.412478 2.582494 68 V 0.476659 1.580088 69 V 0.504497 2.094183 70 V 0.523526 1.907489 71 V 0.530280 1.886754 72 V 0.539340 2.601709 73 V 0.555767 2.122978 74 V 0.559526 2.310060 75 V 0.580696 1.857442 76 V 0.593820 2.440533 77 V 0.602894 2.251726 78 V 0.613618 2.506169 79 V 0.633800 2.056577 80 V 0.637166 2.724080 81 V 0.651458 2.559593 82 V 0.678097 2.272929 83 V 0.683726 2.597599 84 V 0.696951 2.278268 85 V 0.722349 2.105797 86 V 0.744587 2.243230 87 V 0.789378 2.405757 88 V 0.791570 2.454360 89 V 0.805059 2.665928 90 V 0.806397 2.345656 91 V 0.819546 2.417680 92 V 0.829797 2.638064 93 V 0.835362 2.546996 94 V 0.839631 2.460691 95 V 0.843039 2.259629 96 V 0.852304 2.575963 97 V 0.871226 2.305088 98 V 0.877885 2.768698 99 V 0.881919 2.488844 100 V 0.905546 2.446717 101 V 0.917033 2.643873 102 V 0.930413 2.607223 103 V 0.939234 2.626257 104 V 0.952655 2.451989 105 V 0.957969 2.499294 106 V 0.998092 2.575085 107 V 1.043858 2.708595 108 V 1.074406 2.471379 109 V 1.099023 2.574196 110 V 1.125098 2.524713 111 V 1.159559 2.435459 112 V 1.185690 2.793259 113 V 1.203551 2.245102 114 V 1.244469 2.387281 115 V 1.251806 2.333440 116 V 1.287073 2.625572 117 V 1.366491 2.958558 118 V 1.375198 2.792970 119 V 1.430180 2.564141 120 V 1.452945 2.569441 121 V 1.464800 2.585739 122 V 1.521589 2.630669 123 V 1.521952 2.700530 124 V 1.612580 2.793393 125 V 1.618749 2.681092 126 V 1.631501 2.810168 127 V 1.637457 2.771685 128 V 1.643371 2.872111 129 V 1.682921 2.962677 130 V 1.706839 2.875917 131 V 1.714436 3.034804 132 V 1.747408 2.993272 133 V 1.770001 2.839079 134 V 1.776535 2.944935 135 V 1.790338 3.058909 136 V 1.835854 3.312554 137 V 1.866267 3.019212 138 V 1.879743 3.315438 139 V 1.896128 3.223280 140 V 1.899438 3.310519 141 V 1.923982 3.145414 142 V 1.955568 3.316009 143 V 1.960930 3.254987 144 V 1.962212 3.307449 145 V 1.971920 3.466318 146 V 1.973565 3.570846 147 V 2.004207 3.209463 148 V 2.017543 3.474630 149 V 2.043421 3.286672 150 V 2.047060 3.384141 151 V 2.066529 3.157765 152 V 2.094352 3.422351 153 V 2.117153 3.600708 154 V 2.120036 3.305777 155 V 2.174603 3.710989 156 V 2.192331 3.354743 157 V 2.217023 3.471518 158 V 2.231009 3.393951 159 V 2.240244 3.450470 160 V 2.275082 3.328731 161 V 2.293130 3.620649 162 V 2.319889 3.648763 163 V 2.344606 3.699051 164 V 2.355003 3.551877 165 V 2.357236 3.610584 166 V 2.375420 3.497233 167 V 2.404449 3.683921 168 V 2.412229 3.357812 169 V 2.445327 3.494097 170 V 2.448552 3.516128 171 V 2.475153 3.367603 172 V 2.488406 3.563540 173 V 2.489482 3.874350 174 V 2.529808 3.740768 175 V 2.552905 3.683176 176 V 2.553109 3.775966 177 V 2.580180 3.602078 178 V 2.597999 3.943048 179 V 2.603738 3.781489 180 V 2.624195 3.930271 181 V 2.634924 3.875727 182 V 2.645474 3.974537 183 V 2.669282 4.020271 184 V 2.714478 3.991881 185 V 2.729678 3.929529 186 V 2.736417 3.866701 187 V 2.763444 4.051310 188 V 2.775906 4.140827 189 V 2.780175 3.890662 190 V 2.791703 3.922869 191 V 2.805348 4.134698 192 V 2.837247 4.107790 193 V 2.837874 4.131684 194 V 2.898454 4.249226 195 V 2.919679 4.536470 196 V 2.926115 4.345920 197 V 2.942636 4.219221 198 V 2.968523 4.238140 199 V 3.018128 4.225030 200 V 3.025772 4.362233 201 V 3.099647 4.734633 202 V 3.237842 5.118580 203 V 3.241973 4.987040 204 V 3.267684 5.029719 205 V 3.280622 5.025343 206 V 3.324175 4.967694 207 V 3.365875 5.089876 208 V 3.407583 5.395908 209 V 3.420877 5.010932 210 V 3.435918 5.306132 211 V 3.438040 5.145226 212 V 3.463000 5.157347 213 V 3.548612 5.184195 214 V 3.683136 5.671661 215 V 4.069835 10.862228 216 V 4.308115 10.761055 217 V 4.320627 9.859312 218 V 4.404257 10.045377 219 V 4.462239 10.167989 220 V 4.562783 10.508742 221 V 4.616564 9.941167 222 V 4.711265 10.563191 223 V 4.787232 10.679763 224 V 4.852449 11.056712 225 V 5.182386 12.038698 Total kinetic energy from orbitals= 4.960499193256D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d,p)|C9H12O2|LCL114|2 5-Nov-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.446099825 2,-0.7766582599,-0.7812932598|O,1.7374927592,-1.1438474183,-0.30262865 48|C,2.3596581338,-0.0000353697,0.2485540248|C,0.4461094108,0.77671960 14,-0.7812092451|H,2.2655627474,-0.0000918939,1.3446145661|H,3.4188249 62,-0.0000257189,-0.0370727874|O,1.7375052691,1.1438417923,-0.30250778 66|H,0.3428690083,1.1863501221,-1.7934887771|H,0.3428568399,-1.1861730 293,-1.7936203423|C,-0.6030422912,-0.6693155828,1.4729840767|C,-0.6029 894948,0.6691828918,1.4730223179|C,-0.7166513668,1.2942948486,0.102088 6224|C,-2.0264713955,0.7778855371,-0.5626836687|C,-2.0265363214,-0.777 7854174,-0.5627208229|C,-0.7167456975,-1.2943212425,0.1020078279|H,-0. 6973997632,2.3868317506,0.1361062117|H,-0.5271903276,1.2765364987,2.36 9943864|H,-0.5272727141,-1.2767328012,2.3698651557|H,-0.6975514038,-2. 3868627977,0.13594029|H,-2.8874302534,-1.1692498875,-0.0142235018|H,-2 .0975031584,-1.1678375199,-1.5851153715|H,-2.8873392981,1.1693836283,- 0.0141696378|H,-2.0974054699,1.1679992681,-1.5850571015||Version=EM64W -G09RevD.01|State=1-A|HF=-500.602493|RMSD=9.427e-009|RMSF=2.660e-005|D ipole=-0.6614759,0.0000083,0.0391801|Quadrupole=-0.6318237,-1.3536744, 1.9854981,0.0000069,1.5142361,-0.0002528|PG=C01 [X(C9H12O2)]||@ LOVE IS BLIND, THAT'S WHY ALL THE WORLD LOVES A LOUVER. Job cpu time: 0 days 0 hours 37 minutes 25.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 18:39:48 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4460998252,-0.7766582599,-0.7812932598 O,0,1.7374927592,-1.1438474183,-0.3026286548 C,0,2.3596581338,-0.0000353697,0.2485540248 C,0,0.4461094108,0.7767196014,-0.7812092451 H,0,2.2655627474,-0.0000918939,1.3446145661 H,0,3.418824962,-0.0000257189,-0.0370727874 O,0,1.7375052691,1.1438417923,-0.3025077866 H,0,0.3428690083,1.1863501221,-1.7934887771 H,0,0.3428568399,-1.1861730293,-1.7936203423 C,0,-0.6030422912,-0.6693155828,1.4729840767 C,0,-0.6029894948,0.6691828918,1.4730223179 C,0,-0.7166513668,1.2942948486,0.1020886224 C,0,-2.0264713955,0.7778855371,-0.5626836687 C,0,-2.0265363214,-0.7777854174,-0.5627208229 C,0,-0.7167456975,-1.2943212425,0.1020078279 H,0,-0.6973997632,2.3868317506,0.1361062117 H,0,-0.5271903276,1.2765364987,2.369943864 H,0,-0.5272727141,-1.2767328012,2.3698651557 H,0,-0.6975514038,-2.3868627977,0.13594029 H,0,-2.8874302534,-1.1692498875,-0.0142235018 H,0,-2.0975031584,-1.1678375199,-1.5851153715 H,0,-2.8873392981,1.1693836283,-0.0141696378 H,0,-2.0974054699,1.1679992681,-1.5850571015 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4254 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5534 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0969 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4139 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.1001 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.097 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.4139 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.4254 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0969 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.5492 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3385 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.511 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.511 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.557 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0932 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5557 calculate D2E/DX2 analytically ! ! R20 R(13,22) 1.0933 calculate D2E/DX2 analytically ! ! R21 R(13,23) 1.0966 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.557 calculate D2E/DX2 analytically ! ! R23 R(14,20) 1.0933 calculate D2E/DX2 analytically ! ! R24 R(14,21) 1.0966 calculate D2E/DX2 analytically ! ! R25 R(15,19) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 104.927 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 107.3994 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 113.7331 calculate D2E/DX2 analytically ! ! A4 A(4,1,9) 111.925 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 109.5176 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 109.3162 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.7344 calculate D2E/DX2 analytically ! ! A8 A(2,3,5) 110.5311 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 108.8661 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 107.9933 calculate D2E/DX2 analytically ! ! A11 A(5,3,6) 109.9988 calculate D2E/DX2 analytically ! ! A12 A(5,3,7) 110.531 calculate D2E/DX2 analytically ! ! A13 A(6,3,7) 108.8661 calculate D2E/DX2 analytically ! ! A14 A(1,4,7) 104.9271 calculate D2E/DX2 analytically ! ! A15 A(1,4,8) 111.9253 calculate D2E/DX2 analytically ! ! A16 A(1,4,12) 109.5185 calculate D2E/DX2 analytically ! ! A17 A(7,4,8) 107.3993 calculate D2E/DX2 analytically ! ! A18 A(7,4,12) 113.7327 calculate D2E/DX2 analytically ! ! A19 A(8,4,12) 109.3154 calculate D2E/DX2 analytically ! ! A20 A(3,7,4) 108.7345 calculate D2E/DX2 analytically ! ! A21 A(11,10,15) 114.4352 calculate D2E/DX2 analytically ! ! A22 A(11,10,18) 124.0117 calculate D2E/DX2 analytically ! ! A23 A(15,10,18) 121.553 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 114.436 calculate D2E/DX2 analytically ! ! A25 A(10,11,17) 124.0113 calculate D2E/DX2 analytically ! ! A26 A(12,11,17) 121.5527 calculate D2E/DX2 analytically ! ! A27 A(4,12,11) 108.8219 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 106.0904 calculate D2E/DX2 analytically ! ! A29 A(4,12,16) 109.7792 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 108.267 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 112.5745 calculate D2E/DX2 analytically ! ! A32 A(13,12,16) 111.0731 calculate D2E/DX2 analytically ! ! A33 A(12,13,14) 109.373 calculate D2E/DX2 analytically ! ! A34 A(12,13,22) 109.2346 calculate D2E/DX2 analytically ! ! A35 A(12,13,23) 109.5417 calculate D2E/DX2 analytically ! ! A36 A(14,13,22) 110.9822 calculate D2E/DX2 analytically ! ! A37 A(14,13,23) 110.8384 calculate D2E/DX2 analytically ! ! A38 A(22,13,23) 106.8244 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.3724 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 110.9829 calculate D2E/DX2 analytically ! ! A41 A(13,14,21) 110.838 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 109.2351 calculate D2E/DX2 analytically ! ! A43 A(15,14,21) 109.5415 calculate D2E/DX2 analytically ! ! A44 A(20,14,21) 106.8245 calculate D2E/DX2 analytically ! ! A45 A(1,15,10) 108.8204 calculate D2E/DX2 analytically ! ! A46 A(1,15,14) 106.0895 calculate D2E/DX2 analytically ! ! A47 A(1,15,19) 109.7811 calculate D2E/DX2 analytically ! ! A48 A(10,15,14) 108.2669 calculate D2E/DX2 analytically ! ! A49 A(10,15,19) 112.5748 calculate D2E/DX2 analytically ! ! A50 A(14,15,19) 111.0733 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 12.9697 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 132.2118 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -106.6943 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,7) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 116.1617 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,12) -122.4403 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,7) -116.1615 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,8) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,12) 121.3982 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,7) 122.4404 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,8) -121.398 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,1,15,10) 62.7933 calculate D2E/DX2 analytically ! ! D14 D(2,1,15,14) 179.0859 calculate D2E/DX2 analytically ! ! D15 D(2,1,15,19) -60.8199 calculate D2E/DX2 analytically ! ! D16 D(4,1,15,10) -54.2319 calculate D2E/DX2 analytically ! ! D17 D(4,1,15,14) 62.0607 calculate D2E/DX2 analytically ! ! D18 D(4,1,15,19) -177.8451 calculate D2E/DX2 analytically ! ! D19 D(9,1,15,10) -177.1903 calculate D2E/DX2 analytically ! ! D20 D(9,1,15,14) -60.8977 calculate D2E/DX2 analytically ! ! D21 D(9,1,15,19) 59.1965 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,5) 99.3749 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,6) -139.7009 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,7) -21.649 calculate D2E/DX2 analytically ! ! D25 D(2,3,7,4) 21.649 calculate D2E/DX2 analytically ! ! D26 D(5,3,7,4) -99.3749 calculate D2E/DX2 analytically ! ! D27 D(6,3,7,4) 139.701 calculate D2E/DX2 analytically ! ! D28 D(1,4,7,3) -12.9698 calculate D2E/DX2 analytically ! ! D29 D(8,4,7,3) -132.2123 calculate D2E/DX2 analytically ! ! D30 D(12,4,7,3) 106.6951 calculate D2E/DX2 analytically ! ! D31 D(1,4,12,11) 54.2325 calculate D2E/DX2 analytically ! ! D32 D(1,4,12,13) -62.0615 calculate D2E/DX2 analytically ! ! D33 D(1,4,12,16) 177.8451 calculate D2E/DX2 analytically ! ! D34 D(7,4,12,11) -62.7932 calculate D2E/DX2 analytically ! ! D35 D(7,4,12,13) -179.0872 calculate D2E/DX2 analytically ! ! D36 D(7,4,12,16) 60.8194 calculate D2E/DX2 analytically ! ! D37 D(8,4,12,11) 177.1914 calculate D2E/DX2 analytically ! ! D38 D(8,4,12,13) 60.8974 calculate D2E/DX2 analytically ! ! D39 D(8,4,12,16) -59.196 calculate D2E/DX2 analytically ! ! D40 D(15,10,11,12) 0.0003 calculate D2E/DX2 analytically ! ! D41 D(15,10,11,17) -179.9109 calculate D2E/DX2 analytically ! ! D42 D(18,10,11,12) 179.91 calculate D2E/DX2 analytically ! ! D43 D(18,10,11,17) -0.0012 calculate D2E/DX2 analytically ! ! D44 D(11,10,15,1) 57.1394 calculate D2E/DX2 analytically ! ! D45 D(11,10,15,14) -57.7475 calculate D2E/DX2 analytically ! ! D46 D(11,10,15,19) 179.0711 calculate D2E/DX2 analytically ! ! D47 D(18,10,15,1) -122.7727 calculate D2E/DX2 analytically ! ! D48 D(18,10,15,14) 122.3403 calculate D2E/DX2 analytically ! ! D49 D(18,10,15,19) -0.841 calculate D2E/DX2 analytically ! ! D50 D(10,11,12,4) -57.1427 calculate D2E/DX2 analytically ! ! D51 D(10,11,12,13) 57.7462 calculate D2E/DX2 analytically ! ! D52 D(10,11,12,16) -179.0729 calculate D2E/DX2 analytically ! ! D53 D(17,11,12,4) 122.771 calculate D2E/DX2 analytically ! ! D54 D(17,11,12,13) -122.3401 calculate D2E/DX2 analytically ! ! D55 D(17,11,12,16) 0.8408 calculate D2E/DX2 analytically ! ! D56 D(4,12,13,14) 61.9667 calculate D2E/DX2 analytically ! ! D57 D(4,12,13,22) -176.3853 calculate D2E/DX2 analytically ! ! D58 D(4,12,13,23) -59.6973 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,14) -54.7009 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,22) 66.9471 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,23) -176.3649 calculate D2E/DX2 analytically ! ! D62 D(16,12,13,14) -178.7857 calculate D2E/DX2 analytically ! ! D63 D(16,12,13,22) -57.1377 calculate D2E/DX2 analytically ! ! D64 D(16,12,13,23) 59.5503 calculate D2E/DX2 analytically ! ! D65 D(12,13,14,15) -0.0009 calculate D2E/DX2 analytically ! ! D66 D(12,13,14,20) 120.5877 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,21) -120.8789 calculate D2E/DX2 analytically ! ! D68 D(22,13,14,15) -120.5889 calculate D2E/DX2 analytically ! ! D69 D(22,13,14,20) -0.0003 calculate D2E/DX2 analytically ! ! D70 D(22,13,14,21) 118.5331 calculate D2E/DX2 analytically ! ! D71 D(23,13,14,15) 120.878 calculate D2E/DX2 analytically ! ! D72 D(23,13,14,20) -118.5334 calculate D2E/DX2 analytically ! ! D73 D(23,13,14,21) 0.0 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,1) -61.9624 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,10) 54.7029 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,19) 178.7882 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,1) 176.3889 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,10) -66.9458 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,19) 57.1394 calculate D2E/DX2 analytically ! ! D80 D(21,14,15,1) 59.7006 calculate D2E/DX2 analytically ! ! D81 D(21,14,15,10) 176.3659 calculate D2E/DX2 analytically ! ! D82 D(21,14,15,19) -59.5488 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446100 -0.776658 -0.781293 2 8 0 1.737493 -1.143847 -0.302629 3 6 0 2.359658 -0.000035 0.248554 4 6 0 0.446109 0.776720 -0.781209 5 1 0 2.265563 -0.000092 1.344615 6 1 0 3.418825 -0.000026 -0.037073 7 8 0 1.737505 1.143842 -0.302508 8 1 0 0.342869 1.186350 -1.793489 9 1 0 0.342857 -1.186173 -1.793620 10 6 0 -0.603042 -0.669316 1.472984 11 6 0 -0.602989 0.669183 1.473022 12 6 0 -0.716651 1.294295 0.102089 13 6 0 -2.026471 0.777886 -0.562684 14 6 0 -2.026536 -0.777785 -0.562721 15 6 0 -0.716746 -1.294321 0.102008 16 1 0 -0.697400 2.386832 0.136106 17 1 0 -0.527190 1.276536 2.369944 18 1 0 -0.527273 -1.276733 2.369865 19 1 0 -0.697551 -2.386863 0.135940 20 1 0 -2.887430 -1.169250 -0.014224 21 1 0 -2.097503 -1.167838 -1.585115 22 1 0 -2.887339 1.169384 -0.014170 23 1 0 -2.097405 1.167999 -1.585057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425357 0.000000 3 C 2.307690 1.413930 0.000000 4 C 1.553378 2.363321 2.307689 0.000000 5 H 2.903960 2.073751 1.100092 2.903958 0.000000 6 H 3.161347 2.050787 1.097004 3.161346 1.799743 7 O 2.363321 2.287689 1.413930 1.425355 2.073750 8 H 2.211017 3.097977 3.105622 1.096889 3.866793 9 H 1.096890 2.042023 3.105622 2.211014 3.866795 10 C 2.488772 2.975918 3.274868 2.876304 2.948429 11 C 2.876279 3.452227 3.274822 2.488721 2.948391 12 C 2.534009 3.482981 3.340722 1.549229 3.480360 13 C 2.928823 4.234160 4.527847 2.482219 4.760734 14 C 2.482278 3.790721 4.527887 2.928856 4.760761 15 C 1.549324 2.491919 3.340795 2.534071 3.480412 16 H 3.486672 4.311251 3.880127 2.177508 3.992123 17 H 3.884997 4.257898 3.803134 3.335700 3.237368 18 H 3.335765 3.505573 3.803194 3.885024 3.237419 19 H 2.177617 2.768911 3.880226 3.486743 3.992194 20 H 3.443101 4.633976 5.382198 3.935423 5.455887 21 H 2.696121 4.043828 4.959072 3.301141 5.383613 22 H 3.935400 5.179123 5.382151 3.443024 5.455856 23 H 3.301083 4.657865 4.959017 2.696060 5.383577 6 7 8 9 10 6 H 0.000000 7 O 2.050786 0.000000 8 H 3.735504 2.042019 0.000000 9 H 3.735503 3.097972 2.372523 0.000000 10 C 4.347831 3.452256 3.874027 3.439850 0.000000 11 C 4.347783 2.975857 3.439797 3.874006 1.338498 12 C 4.335527 2.491830 2.174270 3.296815 2.397504 13 C 5.525637 3.790664 2.701018 3.314581 2.874802 14 C 5.525683 4.234191 3.314619 2.701096 2.486402 15 C 4.335607 3.483047 3.296881 2.174364 1.511005 16 H 4.761343 2.768785 2.499330 4.191938 3.337092 17 H 4.795245 3.505489 4.254328 4.914996 2.143975 18 H 4.795312 4.257931 4.915022 4.254402 1.085860 19 H 4.761458 4.311335 4.192019 2.499462 2.178666 20 H 6.413771 5.179144 4.376011 3.687993 2.771308 21 H 5.847230 4.657922 3.397210 2.449320 3.440045 22 H 6.413716 4.633895 3.687887 4.375987 3.287925 23 H 5.847165 4.043768 2.449228 3.397132 3.867876 11 12 13 14 15 11 C 0.000000 12 C 1.511007 0.000000 13 C 2.486406 1.556994 0.000000 14 C 2.874796 2.539938 1.555671 0.000000 15 C 2.397492 2.588616 2.539929 1.556992 0.000000 16 H 2.178664 1.093236 2.200783 3.502822 3.681362 17 H 1.085860 2.275825 3.331186 3.881855 3.433479 18 H 2.143979 3.433491 3.881868 3.331186 2.275826 19 H 3.337086 3.681363 3.502818 2.200786 1.093237 20 H 3.287918 3.285554 2.198498 1.093267 2.177389 21 H 3.867870 3.288693 2.199148 1.096571 2.183775 22 H 2.771316 2.177385 1.093267 2.198490 3.285546 23 H 3.440050 2.183780 1.096571 2.199153 3.288682 16 17 18 19 20 16 H 0.000000 17 H 2.500351 0.000000 18 H 4.294220 2.553269 0.000000 19 H 4.773695 4.294216 2.500361 0.000000 20 H 4.179061 4.151729 3.356453 2.510119 0.000000 21 H 4.190294 4.907478 4.256683 2.531387 1.758320 22 H 2.510099 3.356454 4.151749 4.179066 2.338634 23 H 2.531397 4.256688 4.907488 4.190283 2.924789 21 22 23 21 H 0.000000 22 H 2.924776 0.000000 23 H 2.335837 1.758319 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 0.439873 -0.776666 -0.764423 2 8 0 1.726659 -1.143853 -0.273507 3 6 0 2.343563 -0.000036 0.283549 4 6 0 0.439885 0.776712 -0.764355 5 1 0 2.239059 -0.000081 1.378666 6 1 0 3.405395 -0.000032 0.007997 7 8 0 1.726676 1.143836 -0.273411 8 1 0 0.346267 1.186332 -1.777574 9 1 0 0.346251 -1.186191 -1.777681 10 6 0 -0.630638 -0.669297 1.479785 11 6 0 -0.630582 0.669201 1.479809 12 6 0 -0.731213 1.294299 0.107851 13 6 0 -2.034660 0.777885 -0.569329 14 6 0 -2.034728 -0.777785 -0.569351 15 6 0 -0.731313 -1.294317 0.107797 16 1 0 -0.712283 2.386836 0.142038 17 1 0 -0.563306 1.276564 2.377404 18 1 0 -0.563393 -1.276705 2.377352 19 1 0 -0.712444 -2.386858 0.141922 20 1 0 -2.900795 -1.169242 -0.029053 21 1 0 -2.095980 -1.167848 -1.592369 22 1 0 -2.900699 1.169391 -0.029023 23 1 0 -2.095877 1.167988 -1.592335 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0411539 1.1626002 1.0596284 Standard basis: 6-31G(d,p) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.831239487965 -1.467685976001 -1.444549500557 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 0.831239487965 -1.467685976001 -1.444549500557 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 0.831239487965 -1.467685976001 -1.444549500557 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.831239487965 -1.467685976001 -1.444549500557 0.8000000000D+00 0.1000000000D+01 Atom O2 Shell 5 S 6 bf 16 - 16 3.262913400403 -2.161568528621 -0.516853802807 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 O2 Shell 6 SP 3 bf 17 - 20 3.262913400403 -2.161568528621 -0.516853802807 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 O2 Shell 7 SP 1 bf 21 - 24 3.262913400403 -2.161568528621 -0.516853802807 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O2 Shell 8 D 1 bf 25 - 30 3.262913400403 -2.161568528621 -0.516853802807 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 4.428692091443 -0.000068439401 0.535830144477 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 4.428692091443 -0.000068439401 0.535830144477 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 4.428692091443 -0.000068439401 0.535830144477 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 4.428692091443 -0.000068439401 0.535830144477 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.831262691137 1.467772764211 -1.444421774891 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 0.831262691137 1.467772764211 -1.444421774891 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 0.831262691137 1.467772764211 -1.444421774891 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.831262691137 1.467772764211 -1.444421774891 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.231208240862 -0.000152812094 2.605301645501 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.231208240862 -0.000152812094 2.605301645501 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 19 P 1 bf 63 - 65 4.231208240862 -0.000152812094 2.605301645501 0.1100000000D+01 0.1000000000D+01 Atom H6 Shell 20 S 3 bf 66 - 66 6.435264803551 -0.000060247496 0.015113069809 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 21 S 1 bf 67 - 67 6.435264803551 -0.000060247496 0.015113069809 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 22 P 1 bf 68 - 70 6.435264803551 -0.000060247496 0.015113069809 0.1100000000D+01 0.1000000000D+01 Atom O7 Shell 23 S 6 bf 71 - 71 3.262944586731 2.161537558762 -0.516671135621 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 O7 Shell 24 SP 3 bf 72 - 75 3.262944586731 2.161537558762 -0.516671135621 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 O7 Shell 25 SP 1 bf 76 - 79 3.262944586731 2.161537558762 -0.516671135621 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O7 Shell 26 D 1 bf 80 - 85 3.262944586731 2.161537558762 -0.516671135621 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 86 - 86 0.654350408650 2.241842308248 -3.359128217135 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 87 - 87 0.654350408650 2.241842308248 -3.359128217135 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 29 P 1 bf 88 - 90 0.654350408650 2.241842308248 -3.359128217135 0.1100000000D+01 0.1000000000D+01 Atom H9 Shell 30 S 3 bf 91 - 91 0.654319699197 -2.241576694033 -3.359329387500 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 31 S 1 bf 92 - 92 0.654319699197 -2.241576694033 -3.359329387500 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 32 P 1 bf 93 - 95 0.654319699197 -2.241576694033 -3.359329387500 0.1100000000D+01 0.1000000000D+01 Atom C10 Shell 33 S 6 bf 96 - 96 -1.191732467501 -1.264788085285 2.796387845661 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 34 SP 3 bf 97 - 100 -1.191732467501 -1.264788085285 2.796387845661 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 35 SP 1 bf 101 - 104 -1.191732467501 -1.264788085285 2.796387845661 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 36 D 1 bf 105 - 110 -1.191732467501 -1.264788085285 2.796387845661 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 37 S 6 bf 111 - 111 -1.191627702365 1.264607461482 2.796434167971 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 C11 Shell 38 SP 3 bf 112 - 115 -1.191627702365 1.264607461482 2.796434167971 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 C11 Shell 39 SP 1 bf 116 - 119 -1.191627702365 1.264607461482 2.796434167971 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 40 D 1 bf 120 - 125 -1.191627702365 1.264607461482 2.796434167971 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 41 S 6 bf 126 - 126 -1.381793054985 2.445870729904 0.203808743232 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 42 SP 3 bf 127 - 130 -1.381793054985 2.445870729904 0.203808743232 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 43 SP 1 bf 131 - 134 -1.381793054985 2.445870729904 0.203808743232 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 44 D 1 bf 135 - 140 -1.381793054985 2.445870729904 0.203808743232 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 45 S 6 bf 141 - 141 -3.844950155895 1.469990491987 -1.075876709598 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 46 SP 3 bf 142 - 145 -3.844950155895 1.469990491987 -1.075876709598 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 47 SP 1 bf 146 - 149 -3.844950155895 1.469990491987 -1.075876709598 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 48 D 1 bf 150 - 155 -3.844950155895 1.469990491987 -1.075876709598 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 49 S 6 bf 156 - 156 -3.845078783396 -1.469801565250 -1.075916833105 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 50 SP 3 bf 157 - 160 -3.845078783396 -1.469801565250 -1.075916833105 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 51 SP 1 bf 161 - 164 -3.845078783396 -1.469801565250 -1.075916833105 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 52 D 1 bf 165 - 170 -3.845078783396 -1.469801565250 -1.075916833105 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 53 S 6 bf 171 - 171 -1.381980851064 -2.445904746397 0.203706377009 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 54 SP 3 bf 172 - 175 -1.381980851064 -2.445904746397 0.203706377009 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 55 SP 1 bf 176 - 179 -1.381980851064 -2.445904746397 0.203706377009 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 56 D 1 bf 180 - 185 -1.381980851064 -2.445904746397 0.203706377009 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 57 S 3 bf 186 - 186 -1.346020508821 4.510466871283 0.268413443224 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 58 S 1 bf 187 - 187 -1.346020508821 4.510466871283 0.268413443224 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 59 P 1 bf 188 - 190 -1.346020508821 4.510466871283 0.268413443224 0.1100000000D+01 0.1000000000D+01 Atom H17 Shell 60 S 3 bf 191 - 191 -1.064494179697 2.412357189355 4.492642370972 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 61 S 1 bf 192 - 192 -1.064494179697 2.412357189355 4.492642370972 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 62 P 1 bf 193 - 195 -1.064494179697 2.412357189355 4.492642370972 0.1100000000D+01 0.1000000000D+01 Atom H18 Shell 63 S 3 bf 196 - 196 -1.064659292828 -2.412622531871 4.492543451316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 64 S 1 bf 197 - 197 -1.064659292828 -2.412622531871 4.492543451316 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 65 P 1 bf 198 - 200 -1.064659292828 -2.412622531871 4.492543451316 0.1100000000D+01 0.1000000000D+01 Atom H19 Shell 66 S 3 bf 201 - 201 -1.346324353084 -4.510508469294 0.268193082023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 67 S 1 bf 202 - 202 -1.346324353084 -4.510508469294 0.268193082023 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 68 P 1 bf 203 - 205 -1.346324353084 -4.510508469294 0.268193082023 0.1100000000D+01 0.1000000000D+01 Atom H20 Shell 69 S 3 bf 206 - 206 -5.481707857216 -2.209547672392 -0.054901486903 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 70 S 1 bf 207 - 207 -5.481707857216 -2.209547672392 -0.054901486903 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 71 P 1 bf 208 - 210 -5.481707857216 -2.209547672392 -0.054901486903 0.1100000000D+01 0.1000000000D+01 Atom H21 Shell 72 S 3 bf 211 - 211 -3.960827421898 -2.206913506756 -3.009141558692 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 73 S 1 bf 212 - 212 -3.960827421898 -2.206913506756 -3.009141558692 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 74 P 1 bf 213 - 215 -3.960827421898 -2.206913506756 -3.009141558692 0.1100000000D+01 0.1000000000D+01 Atom H22 Shell 75 S 3 bf 216 - 216 -5.481527017766 2.209829198222 -0.054845048696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 76 S 1 bf 217 - 217 -5.481527017766 2.209829198222 -0.054845048696 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 77 P 1 bf 218 - 220 -5.481527017766 2.209829198222 -0.054845048696 0.1100000000D+01 0.1000000000D+01 Atom H23 Shell 78 S 3 bf 221 - 221 -3.960633950056 2.207178314206 -3.009076617689 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 79 S 1 bf 222 - 222 -3.960633950056 2.207178314206 -3.009076617689 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 80 P 1 bf 223 - 225 -3.960633950056 2.207178314206 -3.009076617689 0.1100000000D+01 0.1000000000D+01 There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9840476206 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= 225 RedAO= T EigKep= 8.41D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lcl114\Desktop\Y3 TS Comp Lab\Exercise 2\Endo Diels Alder\Endo Diels Alder gd GF PRINT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -500.602492991 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 7.57D+01 3.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 1.59D+01 8.98D-01. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.44D-01 6.46D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 3.75D-04 2.92D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 5.46D-07 1.09D-04. 48 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 4.98D-10 2.45D-06. 4 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 4.95D-13 1.06D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 4.97D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 88.79 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14846 -19.14846 -10.27117 -10.23802 -10.23784 Alpha occ. eigenvalues -- -10.19249 -10.19246 -10.18913 -10.18895 -10.18237 Alpha occ. eigenvalues -- -10.18151 -1.07913 -0.98872 -0.86363 -0.75206 Alpha occ. eigenvalues -- -0.75105 -0.74242 -0.63937 -0.61370 -0.59426 Alpha occ. eigenvalues -- -0.59261 -0.52813 -0.49878 -0.49678 -0.48262 Alpha occ. eigenvalues -- -0.46304 -0.43756 -0.42499 -0.40961 -0.39962 Alpha occ. eigenvalues -- -0.39235 -0.38012 -0.37732 -0.34887 -0.34464 Alpha occ. eigenvalues -- -0.32566 -0.30878 -0.30213 -0.26235 -0.25769 Alpha occ. eigenvalues -- -0.23233 Alpha virt. eigenvalues -- 0.01655 0.07617 0.09720 0.11681 0.12600 Alpha virt. eigenvalues -- 0.13927 0.14513 0.14535 0.16164 0.16319 Alpha virt. eigenvalues -- 0.16476 0.18383 0.18534 0.19498 0.20580 Alpha virt. eigenvalues -- 0.21101 0.22338 0.22812 0.23737 0.23950 Alpha virt. eigenvalues -- 0.25614 0.28254 0.31530 0.34350 0.40989 Alpha virt. eigenvalues -- 0.41248 0.47666 0.50450 0.52353 0.53028 Alpha virt. eigenvalues -- 0.53934 0.55577 0.55953 0.58070 0.59382 Alpha virt. eigenvalues -- 0.60289 0.61362 0.63380 0.63717 0.65146 Alpha virt. eigenvalues -- 0.67810 0.68373 0.69695 0.72235 0.74459 Alpha virt. eigenvalues -- 0.78938 0.79157 0.80506 0.80640 0.81955 Alpha virt. eigenvalues -- 0.82980 0.83536 0.83963 0.84304 0.85230 Alpha virt. eigenvalues -- 0.87123 0.87789 0.88192 0.90555 0.91703 Alpha virt. eigenvalues -- 0.93041 0.93923 0.95266 0.95797 0.99809 Alpha virt. eigenvalues -- 1.04386 1.07441 1.09902 1.12510 1.15956 Alpha virt. eigenvalues -- 1.18569 1.20355 1.24447 1.25181 1.28707 Alpha virt. eigenvalues -- 1.36649 1.37520 1.43018 1.45295 1.46480 Alpha virt. eigenvalues -- 1.52159 1.52195 1.61258 1.61875 1.63150 Alpha virt. eigenvalues -- 1.63746 1.64337 1.68292 1.70684 1.71444 Alpha virt. eigenvalues -- 1.74741 1.77000 1.77654 1.79034 1.83585 Alpha virt. eigenvalues -- 1.86627 1.87974 1.89613 1.89944 1.92398 Alpha virt. eigenvalues -- 1.95557 1.96093 1.96221 1.97192 1.97356 Alpha virt. eigenvalues -- 2.00421 2.01754 2.04342 2.04706 2.06653 Alpha virt. eigenvalues -- 2.09435 2.11715 2.12004 2.17460 2.19233 Alpha virt. eigenvalues -- 2.21702 2.23101 2.24024 2.27508 2.29313 Alpha virt. eigenvalues -- 2.31989 2.34461 2.35500 2.35724 2.37542 Alpha virt. eigenvalues -- 2.40445 2.41223 2.44533 2.44855 2.47515 Alpha virt. eigenvalues -- 2.48841 2.48948 2.52981 2.55291 2.55311 Alpha virt. eigenvalues -- 2.58018 2.59800 2.60374 2.62419 2.63492 Alpha virt. eigenvalues -- 2.64547 2.66928 2.71448 2.72968 2.73642 Alpha virt. eigenvalues -- 2.76344 2.77591 2.78018 2.79170 2.80535 Alpha virt. eigenvalues -- 2.83725 2.83787 2.89845 2.91968 2.92611 Alpha virt. eigenvalues -- 2.94264 2.96852 3.01813 3.02577 3.09965 Alpha virt. eigenvalues -- 3.23784 3.24197 3.26768 3.28062 3.32418 Alpha virt. eigenvalues -- 3.36588 3.40758 3.42088 3.43592 3.43804 Alpha virt. eigenvalues -- 3.46300 3.54861 3.68314 4.06984 4.30811 Alpha virt. eigenvalues -- 4.32063 4.40426 4.46224 4.56278 4.61656 Alpha virt. eigenvalues -- 4.71127 4.78723 4.85245 5.18239 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14846 -19.14846 -10.27117 -10.23802 -10.23784 1 1 C 1S 0.00001 0.00000 -0.00018 0.71213 -0.69255 2 2S 0.00012 0.00014 -0.00040 0.03564 -0.03598 3 2PX 0.00029 0.00015 0.00001 0.00042 -0.00027 4 2PY -0.00012 -0.00009 -0.00016 0.00006 0.00008 5 2PZ 0.00010 0.00003 -0.00002 0.00033 -0.00037 6 3S -0.00171 -0.00085 0.00124 -0.01093 0.02548 7 3PX -0.00163 -0.00040 0.00087 0.00038 -0.00043 8 3PY 0.00037 0.00034 0.00056 0.00052 0.00518 9 3PZ -0.00048 0.00002 0.00092 -0.00166 0.00425 10 4XX 0.00019 0.00008 0.00012 -0.00617 0.00571 11 4YY 0.00010 -0.00001 -0.00008 -0.00647 0.00569 12 4ZZ 0.00007 0.00002 -0.00008 -0.00604 0.00553 13 4XY -0.00007 -0.00006 0.00003 -0.00006 -0.00001 14 4XZ 0.00006 0.00003 0.00013 0.00011 -0.00008 15 4YZ -0.00001 -0.00002 0.00000 0.00016 -0.00004 16 2 O 1S 0.82770 0.54805 -0.00008 -0.00005 0.00017 17 2S 0.02140 0.01425 -0.00002 -0.00003 0.00057 18 2PX -0.00028 -0.00018 -0.00010 0.00008 -0.00005 19 2PY 0.00070 0.00044 -0.00001 0.00001 0.00003 20 2PZ 0.00007 0.00006 -0.00005 0.00005 0.00002 21 3S 0.01124 0.00726 0.00130 0.00076 -0.00501 22 3PX -0.00042 -0.00014 0.00064 -0.00053 0.00125 23 3PY 0.00028 0.00032 -0.00028 -0.00051 -0.00061 24 3PZ -0.00010 -0.00006 0.00029 -0.00029 -0.00013 25 4XX -0.00690 -0.00454 -0.00019 -0.00035 0.00056 26 4YY -0.00691 -0.00463 -0.00051 -0.00001 0.00044 27 4ZZ -0.00688 -0.00453 0.00001 -0.00011 0.00034 28 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00011 29 4XZ -0.00001 -0.00004 -0.00017 -0.00022 0.00028 30 4YZ -0.00003 -0.00002 -0.00022 0.00000 -0.00009 31 3 C 1S 0.00001 0.00003 0.99306 0.00006 0.00000 32 2S 0.00007 0.00035 0.04860 -0.00073 -0.00001 33 2PX -0.00003 -0.00016 -0.00077 0.00003 0.00000 34 2PY -0.00043 0.00009 0.00000 0.00000 -0.00017 35 2PZ -0.00004 -0.00018 -0.00058 -0.00010 0.00000 36 3S -0.00057 -0.00279 -0.01384 0.00315 0.00004 37 3PX 0.00012 0.00060 0.00096 -0.00207 -0.00003 38 3PY 0.00115 -0.00023 0.00000 0.00000 -0.00008 39 3PZ 0.00014 0.00070 -0.00013 -0.00030 0.00000 40 4XX 0.00003 0.00015 -0.00863 0.00009 0.00000 41 4YY 0.00008 0.00037 -0.00868 -0.00003 0.00000 42 4ZZ 0.00003 0.00015 -0.00872 -0.00011 0.00000 43 4XY 0.00011 -0.00002 0.00000 0.00000 0.00000 44 4XZ 0.00001 0.00004 0.00004 0.00017 0.00000 45 4YZ 0.00015 -0.00003 0.00000 0.00000 -0.00003 46 4 C 1S -0.00001 0.00000 -0.00018 0.69220 0.71247 47 2S -0.00006 0.00018 -0.00040 0.03460 0.03697 48 2PX -0.00021 0.00025 0.00001 0.00041 0.00029 49 2PY -0.00008 0.00013 0.00016 -0.00007 0.00008 50 2PZ -0.00008 0.00007 -0.00002 0.00032 0.00038 51 3S 0.00124 -0.00145 0.00124 -0.01021 -0.02578 52 3PX 0.00134 -0.00101 0.00087 0.00036 0.00045 53 3PY 0.00021 -0.00046 -0.00056 -0.00067 0.00516 54 3PZ 0.00045 -0.00017 0.00092 -0.00154 -0.00430 55 4XX -0.00015 0.00015 0.00012 -0.00600 -0.00588 56 4YY -0.00010 0.00003 -0.00008 -0.00630 -0.00587 57 4ZZ -0.00006 0.00005 -0.00008 -0.00588 -0.00570 58 4XY -0.00004 0.00008 -0.00003 0.00006 -0.00001 59 4XZ -0.00004 0.00005 0.00013 0.00010 0.00009 60 4YZ 0.00000 0.00003 0.00000 -0.00016 -0.00005 61 5 H 1S 0.00002 0.00012 -0.00004 -0.00020 0.00000 62 2S -0.00002 -0.00008 0.00287 -0.00052 -0.00001 63 3PX 0.00000 0.00001 -0.00009 0.00016 0.00000 64 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00002 0.00008 0.00003 0.00004 0.00000 66 6 H 1S 0.00003 0.00013 -0.00024 -0.00001 0.00000 67 2S 0.00001 0.00005 0.00219 0.00049 0.00001 68 3PX 0.00002 0.00008 0.00011 0.00003 0.00000 69 3PY 0.00004 -0.00001 0.00000 0.00000 0.00001 70 3PZ 0.00000 -0.00001 -0.00005 0.00006 0.00000 71 7 O 1S -0.54804 0.82770 -0.00008 -0.00005 -0.00017 72 2S -0.01414 0.02147 -0.00002 -0.00002 -0.00057 73 2PX 0.00019 -0.00028 -0.00010 0.00008 0.00005 74 2PY 0.00047 -0.00067 0.00001 -0.00001 0.00003 75 2PZ -0.00004 0.00009 -0.00005 0.00005 -0.00001 76 3S -0.00752 0.01107 0.00130 0.00062 0.00503 77 3PX 0.00034 -0.00030 0.00064 -0.00049 -0.00126 78 3PY 0.00014 -0.00041 0.00028 0.00053 -0.00060 79 3PZ 0.00006 -0.00010 0.00029 -0.00029 0.00012 80 4XX 0.00458 -0.00688 -0.00019 -0.00033 -0.00057 81 4YY 0.00455 -0.00696 -0.00051 0.00000 -0.00044 82 4ZZ 0.00456 -0.00686 0.00001 -0.00010 -0.00034 83 4XY -0.00001 0.00000 0.00017 -0.00009 -0.00011 84 4XZ -0.00001 -0.00004 -0.00017 -0.00021 -0.00029 85 4YZ -0.00002 0.00003 0.00022 0.00000 -0.00009 86 8 H 1S -0.00002 0.00007 0.00007 -0.00026 0.00012 87 2S 0.00007 0.00007 0.00028 0.00139 0.00104 88 3PX -0.00003 -0.00002 -0.00005 -0.00004 -0.00005 89 3PY -0.00001 0.00002 0.00001 0.00006 -0.00003 90 3PZ 0.00004 -0.00004 0.00002 -0.00016 -0.00020 91 9 H 1S 0.00005 0.00006 0.00007 -0.00026 -0.00013 92 2S -0.00003 0.00009 0.00028 0.00142 -0.00100 93 3PX 0.00002 -0.00003 -0.00005 -0.00004 0.00005 94 3PY -0.00002 -0.00001 -0.00001 -0.00006 -0.00003 95 3PZ -0.00005 -0.00003 0.00002 -0.00017 0.00019 96 10 C 1S 0.00001 -0.00001 -0.00006 -0.00013 0.00021 97 2S -0.00002 -0.00007 -0.00011 -0.00028 0.00058 98 2PX 0.00004 0.00001 -0.00007 -0.00001 -0.00003 99 2PY -0.00001 -0.00004 -0.00003 -0.00005 -0.00007 100 2PZ -0.00002 0.00000 0.00000 0.00015 -0.00022 101 3S 0.00004 0.00028 0.00100 -0.00002 -0.00301 102 3PX -0.00001 0.00004 0.00006 -0.00002 -0.00009 103 3PY 0.00001 0.00005 -0.00015 0.00048 -0.00225 104 3PZ -0.00007 -0.00020 -0.00047 -0.00044 0.00099 105 4XX 0.00004 -0.00002 -0.00010 -0.00010 0.00017 106 4YY 0.00003 0.00000 -0.00004 -0.00011 0.00023 107 4ZZ 0.00002 -0.00001 -0.00002 -0.00012 0.00016 108 4XY -0.00002 0.00000 -0.00001 0.00007 -0.00009 109 4XZ -0.00002 -0.00002 0.00001 -0.00009 0.00011 110 4YZ 0.00000 0.00001 0.00002 0.00005 0.00006 111 11 C 1S -0.00001 -0.00001 -0.00006 -0.00013 -0.00022 112 2S -0.00001 -0.00007 -0.00011 -0.00027 -0.00058 113 2PX -0.00003 0.00002 -0.00007 -0.00001 0.00003 114 2PY 0.00000 0.00004 0.00003 0.00005 -0.00007 115 2PZ 0.00002 -0.00001 0.00000 0.00015 0.00023 116 3S 0.00007 0.00027 0.00100 -0.00010 0.00301 117 3PX 0.00002 0.00003 0.00006 -0.00002 0.00009 118 3PY -0.00001 -0.00005 0.00015 -0.00041 -0.00227 119 3PZ -0.00002 -0.00021 -0.00047 -0.00042 -0.00100 120 4XX -0.00004 0.00000 -0.00010 -0.00009 -0.00017 121 4YY -0.00003 0.00001 -0.00004 -0.00010 -0.00023 122 4ZZ -0.00003 0.00000 -0.00002 -0.00011 -0.00016 123 4XY -0.00002 0.00001 0.00001 -0.00007 -0.00009 124 4XZ 0.00001 -0.00002 0.00001 -0.00009 -0.00011 125 4YZ 0.00000 -0.00001 -0.00002 -0.00006 0.00005 126 12 C 1S -0.00001 0.00001 0.00004 0.00134 0.00137 127 2S -0.00005 0.00007 0.00018 -0.00022 -0.00043 128 2PX -0.00003 0.00006 -0.00002 -0.00008 0.00021 129 2PY 0.00002 -0.00001 -0.00002 0.00002 0.00001 130 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00030 131 3S -0.00005 0.00002 -0.00116 0.00329 0.00581 132 3PX 0.00016 -0.00039 -0.00023 0.00184 0.00283 133 3PY -0.00005 0.00018 0.00071 -0.00051 -0.00158 134 3PZ 0.00000 -0.00031 -0.00058 -0.00045 -0.00003 135 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 136 4YY -0.00004 0.00003 0.00003 -0.00014 -0.00022 137 4ZZ -0.00001 0.00002 0.00004 -0.00024 -0.00025 138 4XY -0.00001 0.00002 0.00003 -0.00002 -0.00006 139 4XZ -0.00002 0.00001 -0.00004 0.00006 0.00006 140 4YZ 0.00000 0.00000 0.00002 -0.00002 -0.00001 141 13 C 1S -0.00002 0.00003 -0.00002 -0.00007 -0.00010 142 2S -0.00010 0.00012 -0.00006 -0.00017 -0.00026 143 2PX -0.00003 0.00003 -0.00001 -0.00009 -0.00015 144 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00005 145 2PZ 0.00001 -0.00001 0.00004 0.00006 0.00003 146 3S 0.00062 -0.00065 0.00014 0.00053 0.00090 147 3PX 0.00044 -0.00038 0.00028 0.00046 0.00120 148 3PY -0.00015 -0.00005 -0.00017 0.00010 0.00029 149 3PZ -0.00011 0.00003 -0.00002 -0.00043 -0.00092 150 4XX -0.00002 0.00003 0.00001 0.00000 -0.00002 151 4YY -0.00002 0.00005 -0.00003 -0.00006 -0.00009 152 4ZZ -0.00003 0.00006 -0.00001 -0.00006 -0.00011 153 4XY 0.00000 -0.00003 -0.00001 0.00004 -0.00002 154 4XZ 0.00001 -0.00001 0.00003 -0.00003 -0.00004 155 4YZ 0.00000 0.00000 -0.00002 0.00001 0.00004 156 14 C 1S 0.00003 0.00002 -0.00002 -0.00008 0.00009 157 2S 0.00014 0.00007 -0.00006 -0.00018 0.00026 158 2PX 0.00004 0.00001 -0.00001 -0.00009 0.00014 159 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00005 160 2PZ -0.00002 -0.00001 0.00004 0.00007 -0.00003 161 3S -0.00083 -0.00036 0.00014 0.00055 -0.00088 162 3PX -0.00055 -0.00018 0.00028 0.00050 -0.00119 163 3PY -0.00011 0.00011 0.00017 -0.00011 0.00029 164 3PZ 0.00012 -0.00002 -0.00002 -0.00045 0.00091 165 4XX 0.00003 0.00002 0.00001 0.00000 0.00002 166 4YY 0.00004 0.00003 -0.00003 -0.00006 0.00009 167 4ZZ 0.00005 0.00004 -0.00001 -0.00006 0.00011 168 4XY 0.00001 0.00002 0.00001 -0.00004 -0.00002 169 4XZ -0.00001 -0.00001 0.00003 -0.00003 0.00004 170 4YZ 0.00000 0.00000 0.00002 -0.00001 0.00004 171 15 C 1S 0.00002 0.00001 0.00004 0.00138 -0.00133 172 2S 0.00007 0.00004 0.00018 -0.00023 0.00042 173 2PX 0.00005 0.00004 -0.00002 -0.00007 -0.00021 174 2PY 0.00002 0.00000 0.00002 -0.00003 0.00001 175 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00030 176 3S 0.00006 -0.00001 -0.00116 0.00346 -0.00571 177 3PX -0.00030 -0.00029 -0.00023 0.00192 -0.00277 178 3PY -0.00012 -0.00015 -0.00071 0.00056 -0.00157 179 3PZ -0.00012 -0.00028 -0.00058 -0.00045 0.00001 180 4XX 0.00003 -0.00001 0.00000 -0.00022 0.00014 181 4YY 0.00004 0.00001 0.00003 -0.00015 0.00022 182 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00025 183 4XY -0.00001 -0.00002 -0.00003 0.00002 -0.00006 184 4XZ 0.00002 0.00000 -0.00004 0.00006 -0.00006 185 4YZ 0.00000 0.00000 -0.00002 0.00002 -0.00001 186 16 H 1S 0.00000 0.00000 0.00001 -0.00015 -0.00013 187 2S 0.00003 -0.00007 -0.00022 0.00009 0.00002 188 3PX -0.00003 0.00005 0.00001 -0.00002 -0.00008 189 3PY -0.00001 0.00001 0.00001 -0.00003 -0.00002 190 3PZ 0.00000 0.00001 0.00003 -0.00004 -0.00004 191 17 H 1S 0.00000 0.00000 0.00000 0.00011 0.00009 192 2S -0.00001 0.00009 -0.00002 0.00029 0.00060 193 3PX -0.00001 0.00000 -0.00002 0.00000 -0.00002 194 3PY 0.00000 0.00000 -0.00002 -0.00003 0.00002 195 3PZ 0.00000 -0.00001 0.00002 -0.00005 -0.00006 196 18 H 1S 0.00000 0.00001 0.00000 0.00012 -0.00009 197 2S 0.00005 0.00008 -0.00002 0.00031 -0.00059 198 3PX 0.00000 0.00000 -0.00002 0.00000 0.00002 199 3PY 0.00000 0.00000 0.00002 0.00003 0.00002 200 3PZ 0.00000 -0.00001 0.00002 -0.00005 0.00005 201 19 H 1S 0.00000 0.00000 0.00001 -0.00015 0.00013 202 2S -0.00006 -0.00005 -0.00022 0.00009 -0.00002 203 3PX 0.00004 0.00004 0.00001 -0.00002 0.00008 204 3PY -0.00001 0.00000 -0.00001 0.00004 -0.00002 205 3PZ 0.00000 0.00001 0.00003 -0.00004 0.00004 206 20 H 1S -0.00001 0.00001 0.00003 0.00002 -0.00006 207 2S -0.00018 -0.00003 0.00013 0.00047 -0.00073 208 3PX -0.00001 0.00000 0.00001 0.00005 -0.00004 209 3PY -0.00001 -0.00001 0.00000 0.00002 -0.00002 210 3PZ 0.00001 0.00001 -0.00001 0.00002 -0.00002 211 21 H 1S 0.00007 0.00002 -0.00003 -0.00006 0.00015 212 2S 0.00004 0.00003 0.00000 -0.00044 0.00057 213 3PX 0.00002 0.00000 -0.00002 -0.00005 0.00007 214 3PY 0.00000 0.00000 -0.00001 -0.00002 -0.00001 215 3PZ -0.00001 -0.00001 0.00000 0.00000 0.00000 216 22 H 1S 0.00002 0.00000 0.00003 0.00001 0.00006 217 2S 0.00015 -0.00010 0.00013 0.00045 0.00075 218 3PX 0.00000 -0.00001 0.00001 0.00005 0.00005 219 3PY 0.00000 0.00001 0.00000 -0.00002 -0.00002 220 3PZ -0.00001 0.00001 -0.00001 0.00002 0.00002 221 23 H 1S -0.00006 0.00005 -0.00003 -0.00006 -0.00015 222 2S -0.00003 0.00004 0.00000 -0.00043 -0.00059 223 3PX -0.00002 0.00001 -0.00002 -0.00005 -0.00007 224 3PY 0.00000 0.00000 0.00001 0.00002 -0.00001 225 3PZ 0.00001 -0.00001 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -10.19249 -10.19246 -10.18913 -10.18895 -10.18237 1 1 C 1S -0.00184 -0.00143 0.00006 -0.00004 0.00001 2 2S -0.00116 -0.00034 -0.00010 0.00019 -0.00034 3 2PX -0.00029 -0.00004 0.00007 -0.00008 0.00006 4 2PY 0.00008 -0.00008 0.00001 -0.00005 -0.00014 5 2PZ 0.00011 -0.00004 0.00006 -0.00007 -0.00013 6 3S 0.01484 0.00277 -0.00029 -0.00021 0.00128 7 3PX -0.00283 -0.00063 -0.00106 0.00213 0.00021 8 3PY 0.00176 -0.00061 0.00023 -0.00053 0.00009 9 3PZ 0.00467 0.00087 -0.00070 0.00160 0.00113 10 4XX 0.00005 -0.00016 -0.00005 0.00007 -0.00004 11 4YY -0.00015 -0.00014 -0.00005 0.00009 -0.00016 12 4ZZ -0.00013 -0.00022 -0.00005 0.00008 -0.00009 13 4XY -0.00012 -0.00013 0.00005 0.00003 -0.00003 14 4XZ 0.00008 0.00005 -0.00005 0.00003 -0.00002 15 4YZ 0.00011 0.00005 0.00004 0.00001 -0.00006 16 2 O 1S 0.00003 -0.00001 -0.00007 0.00007 0.00009 17 2S 0.00020 -0.00005 -0.00032 0.00033 0.00044 18 2PX 0.00005 0.00003 0.00005 -0.00005 -0.00003 19 2PY 0.00000 0.00000 0.00000 -0.00002 0.00003 20 2PZ 0.00002 -0.00003 0.00001 -0.00002 -0.00001 21 3S -0.00183 0.00010 0.00170 -0.00207 -0.00249 22 3PX 0.00105 0.00011 -0.00062 0.00082 0.00051 23 3PY -0.00034 0.00009 0.00014 0.00001 -0.00068 24 3PZ -0.00008 0.00022 -0.00014 0.00023 -0.00019 25 4XX -0.00008 -0.00005 -0.00013 0.00012 0.00022 26 4YY 0.00003 -0.00008 -0.00022 0.00024 0.00015 27 4ZZ 0.00012 -0.00001 -0.00022 0.00022 0.00028 28 4XY 0.00009 0.00001 -0.00004 0.00002 0.00005 29 4XZ -0.00003 -0.00004 0.00002 -0.00001 0.00001 30 4YZ -0.00003 -0.00002 0.00000 0.00001 -0.00005 31 3 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 32 2S 0.00002 0.00021 -0.00008 0.00000 -0.00010 33 2PX -0.00001 -0.00008 0.00002 0.00000 0.00015 34 2PY -0.00010 0.00001 0.00000 0.00002 0.00000 35 2PZ 0.00001 0.00006 0.00002 0.00000 -0.00014 36 3S -0.00009 -0.00094 0.00010 0.00000 0.00104 37 3PX 0.00008 0.00092 0.00002 0.00000 -0.00166 38 3PY 0.00030 -0.00003 0.00000 0.00022 0.00000 39 3PZ -0.00003 -0.00034 -0.00012 0.00000 -0.00018 40 4XX 0.00000 0.00002 -0.00001 0.00000 -0.00018 41 4YY 0.00001 0.00006 0.00003 0.00000 0.00001 42 4ZZ 0.00001 0.00006 -0.00004 0.00000 -0.00005 43 4XY 0.00002 0.00000 0.00000 -0.00002 0.00000 44 4XZ 0.00000 -0.00002 0.00000 0.00000 0.00010 45 4YZ -0.00002 0.00000 0.00000 -0.00004 0.00000 46 4 C 1S 0.00155 -0.00174 0.00006 0.00004 0.00001 47 2S 0.00108 -0.00055 -0.00010 -0.00019 -0.00033 48 2PX 0.00028 -0.00009 0.00007 0.00008 0.00006 49 2PY 0.00009 0.00006 -0.00001 -0.00005 0.00014 50 2PZ -0.00012 -0.00002 0.00006 0.00007 -0.00013 51 3S -0.01410 0.00540 -0.00029 0.00021 0.00128 52 3PX 0.00267 -0.00113 -0.00106 -0.00213 0.00021 53 3PY 0.00184 0.00028 -0.00023 -0.00053 -0.00009 54 3PZ -0.00443 0.00170 -0.00070 -0.00160 0.00113 55 4XX -0.00007 -0.00015 -0.00005 -0.00007 -0.00004 56 4YY 0.00012 -0.00016 -0.00005 -0.00009 -0.00016 57 4ZZ 0.00008 -0.00024 -0.00005 -0.00008 -0.00009 58 4XY -0.00009 0.00015 -0.00005 0.00003 0.00003 59 4XZ -0.00007 0.00006 -0.00005 -0.00003 -0.00002 60 4YZ 0.00010 -0.00006 -0.00004 0.00001 0.00006 61 5 H 1S 0.00001 0.00015 0.00001 0.00000 -0.00034 62 2S 0.00003 0.00031 0.00009 0.00000 0.00046 63 3PX 0.00000 -0.00005 0.00000 0.00000 0.00008 64 3PY -0.00001 0.00000 0.00000 -0.00001 0.00000 65 3PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00004 66 6 H 1S 0.00000 -0.00005 -0.00001 0.00000 0.00014 67 2S -0.00004 -0.00040 -0.00002 0.00000 0.00067 68 3PX 0.00000 0.00002 -0.00001 0.00000 -0.00006 69 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00001 0.00001 0.00000 0.00006 71 7 O 1S -0.00003 -0.00001 -0.00007 -0.00007 0.00009 72 2S -0.00021 -0.00002 -0.00032 -0.00033 0.00044 73 2PX -0.00004 0.00004 0.00005 0.00005 -0.00003 74 2PY 0.00000 0.00000 0.00000 -0.00002 -0.00003 75 2PZ -0.00003 -0.00002 0.00001 0.00002 -0.00001 76 3S 0.00181 -0.00023 0.00169 0.00207 -0.00249 77 3PX -0.00101 0.00029 -0.00061 -0.00082 0.00051 78 3PY -0.00035 -0.00003 -0.00014 0.00001 0.00068 79 3PZ 0.00011 0.00020 -0.00013 -0.00023 -0.00019 80 4XX 0.00007 -0.00006 -0.00013 -0.00012 0.00022 81 4YY -0.00004 -0.00007 -0.00022 -0.00024 0.00015 82 4ZZ -0.00012 0.00002 -0.00022 -0.00022 0.00028 83 4XY 0.00009 -0.00003 0.00004 0.00002 -0.00005 84 4XZ 0.00003 -0.00005 0.00002 0.00001 0.00001 85 4YZ -0.00003 0.00002 0.00000 0.00001 0.00005 86 8 H 1S 0.00027 -0.00009 -0.00007 -0.00022 0.00007 87 2S -0.00036 0.00006 -0.00040 -0.00056 0.00044 88 3PX -0.00005 -0.00002 0.00009 0.00012 -0.00002 89 3PY -0.00006 -0.00001 0.00005 0.00003 -0.00003 90 3PZ 0.00004 0.00004 -0.00001 0.00001 0.00004 91 9 H 1S -0.00028 -0.00004 -0.00007 0.00022 0.00007 92 2S 0.00037 -0.00001 -0.00040 0.00056 0.00044 93 3PX 0.00004 -0.00003 0.00009 -0.00012 -0.00002 94 3PY -0.00006 0.00002 -0.00005 0.00003 0.00003 95 3PZ -0.00003 0.00004 -0.00001 -0.00001 0.00004 96 10 C 1S 0.00902 0.00791 -0.00108 0.00092 0.70219 97 2S 0.00024 0.00018 -0.00038 0.00052 0.03493 98 2PX -0.00004 -0.00002 0.00005 0.00000 0.00007 99 2PY 0.00006 -0.00001 -0.00009 -0.00005 -0.00014 100 2PZ -0.00021 0.00004 0.00012 -0.00016 -0.00026 101 3S 0.01163 0.00220 0.00053 -0.00320 -0.00730 102 3PX -0.00050 0.00000 -0.00012 0.00022 -0.00012 103 3PY 0.00096 -0.00066 0.00039 -0.00167 0.00020 104 3PZ -0.00718 -0.00086 -0.00068 0.00149 0.00141 105 4XX -0.00013 -0.00020 -0.00011 0.00012 -0.00663 106 4YY -0.00005 -0.00009 -0.00010 0.00015 -0.00647 107 4ZZ -0.00005 -0.00020 -0.00011 0.00008 -0.00644 108 4XY -0.00003 -0.00002 -0.00004 0.00005 -0.00001 109 4XZ 0.00003 0.00000 0.00007 -0.00008 0.00004 110 4YZ -0.00019 -0.00017 0.00007 0.00003 -0.00021 111 11 C 1S -0.00746 0.00941 -0.00108 -0.00092 0.70157 112 2S -0.00020 0.00022 -0.00038 -0.00052 0.03490 113 2PX 0.00003 -0.00002 0.00005 0.00000 0.00007 114 2PY 0.00006 0.00000 0.00009 -0.00005 0.00014 115 2PZ 0.00021 0.00000 0.00012 0.00016 -0.00026 116 3S -0.01104 0.00426 0.00053 0.00320 -0.00728 117 3PX 0.00049 -0.00009 -0.00012 -0.00022 -0.00012 118 3PY 0.00106 0.00048 -0.00038 -0.00167 -0.00021 119 3PZ 0.00690 -0.00214 -0.00068 -0.00149 0.00141 120 4XX 0.00009 -0.00022 -0.00011 -0.00012 -0.00662 121 4YY 0.00004 -0.00010 -0.00010 -0.00015 -0.00647 122 4ZZ 0.00001 -0.00020 -0.00011 -0.00009 -0.00644 123 4XY -0.00003 0.00003 0.00004 0.00005 0.00001 124 4XZ -0.00003 0.00001 0.00007 0.00008 0.00004 125 4YZ -0.00016 0.00020 -0.00007 0.00003 0.00021 126 12 C 1S -0.63620 0.76250 -0.01958 -0.01891 -0.00882 127 2S -0.03483 0.03882 -0.00111 -0.00110 -0.00038 128 2PX 0.00010 -0.00001 0.00006 -0.00015 -0.00002 129 2PY 0.00073 -0.00020 0.00001 -0.00002 -0.00002 130 2PZ 0.00005 0.00001 0.00000 -0.00016 -0.00007 131 3S 0.03032 -0.01773 0.00274 0.00374 0.00104 132 3PX 0.00074 -0.00043 -0.00116 -0.00119 0.00021 133 3PY -0.01061 0.00236 -0.00001 -0.00032 -0.00002 134 3PZ 0.00010 0.00001 -0.00067 -0.00056 0.00115 135 4XX 0.00518 -0.00681 -0.00003 0.00000 0.00000 136 4YY 0.00469 -0.00629 0.00009 0.00002 0.00012 137 4ZZ 0.00509 -0.00674 0.00000 0.00002 -0.00013 138 4XY -0.00005 0.00003 -0.00003 -0.00004 -0.00001 139 4XZ 0.00000 0.00000 -0.00006 -0.00007 0.00000 140 4YZ -0.00005 0.00001 -0.00001 -0.00001 0.00002 141 13 C 1S -0.01687 0.02105 0.70171 0.70231 0.00069 142 2S -0.00022 0.00076 0.03522 0.03604 -0.00031 143 2PX -0.00037 0.00008 0.00012 0.00016 -0.00002 144 2PY 0.00006 0.00001 0.00001 0.00001 0.00009 145 2PZ -0.00020 0.00005 0.00000 -0.00001 -0.00015 146 3S -0.01052 0.00407 -0.01003 -0.01994 0.00096 147 3PX -0.00366 0.00152 -0.00102 -0.00216 0.00045 148 3PY 0.00143 0.00027 -0.00083 0.00346 -0.00015 149 3PZ -0.00163 0.00071 -0.00033 -0.00057 0.00096 150 4XX 0.00013 -0.00038 -0.00626 -0.00595 -0.00010 151 4YY 0.00024 -0.00033 -0.00657 -0.00590 -0.00016 152 4ZZ 0.00011 -0.00034 -0.00613 -0.00585 -0.00012 153 4XY 0.00013 -0.00016 -0.00013 -0.00004 0.00002 154 4XZ 0.00004 -0.00004 -0.00011 -0.00011 0.00009 155 4YZ 0.00007 -0.00009 -0.00005 -0.00002 0.00003 156 14 C 1S 0.02035 0.01764 0.70203 -0.70200 0.00069 157 2S 0.00035 0.00071 0.03523 -0.03602 -0.00031 158 2PX 0.00038 0.00002 0.00012 -0.00016 -0.00002 159 2PY 0.00005 -0.00002 -0.00001 0.00001 -0.00009 160 2PZ 0.00021 0.00001 0.00000 0.00001 -0.00015 161 3S 0.01108 0.00212 -0.01004 0.01993 0.00096 162 3PX 0.00387 0.00083 -0.00102 0.00216 0.00045 163 3PY 0.00135 -0.00052 0.00083 0.00346 0.00016 164 3PZ 0.00173 0.00040 -0.00033 0.00057 0.00096 165 4XX -0.00020 -0.00035 -0.00627 0.00594 -0.00010 166 4YY -0.00029 -0.00028 -0.00658 0.00589 -0.00016 167 4ZZ -0.00017 -0.00032 -0.00613 0.00585 -0.00012 168 4XY 0.00015 0.00013 0.00013 -0.00004 -0.00002 169 4XZ -0.00005 -0.00003 -0.00011 0.00011 0.00009 170 4YZ 0.00008 0.00007 0.00005 -0.00002 -0.00003 171 15 C 1S 0.76302 0.63558 -0.01956 0.01887 -0.00882 172 2S 0.04125 0.03192 -0.00110 0.00110 -0.00038 173 2PX -0.00010 0.00000 0.00006 0.00015 -0.00002 174 2PY 0.00075 0.00007 -0.00001 -0.00002 0.00002 175 2PZ -0.00005 0.00002 0.00000 0.00016 -0.00006 176 3S -0.03301 -0.01198 0.00274 -0.00374 0.00104 177 3PX -0.00080 -0.00029 -0.00116 0.00119 0.00021 178 3PY -0.01086 -0.00041 0.00001 -0.00032 0.00002 179 3PZ -0.00010 0.00003 -0.00067 0.00056 0.00115 180 4XX -0.00632 -0.00577 -0.00003 0.00000 0.00000 181 4YY -0.00575 -0.00534 0.00009 -0.00002 0.00012 182 4ZZ -0.00622 -0.00571 0.00000 -0.00002 -0.00013 183 4XY -0.00006 -0.00002 0.00003 -0.00004 0.00001 184 4XZ 0.00000 0.00000 -0.00006 0.00007 0.00000 185 4YZ -0.00005 0.00000 0.00001 -0.00001 -0.00002 186 16 H 1S 0.00024 -0.00011 -0.00015 -0.00014 -0.00005 187 2S 0.00079 0.00166 -0.00011 -0.00028 -0.00009 188 3PX -0.00003 0.00002 -0.00001 0.00003 -0.00001 189 3PY -0.00032 0.00025 -0.00002 -0.00001 0.00000 190 3PZ -0.00002 0.00002 -0.00001 0.00000 0.00003 191 17 H 1S -0.00005 -0.00016 0.00010 0.00008 -0.00047 192 2S -0.00133 0.00028 0.00032 0.00061 0.00095 193 3PX -0.00001 0.00000 0.00000 0.00001 0.00004 194 3PY 0.00005 -0.00005 -0.00003 0.00001 0.00011 195 3PZ -0.00016 0.00008 -0.00004 -0.00003 0.00018 196 18 H 1S 0.00002 -0.00016 0.00010 -0.00008 -0.00047 197 2S 0.00136 0.00004 0.00032 -0.00061 0.00095 198 3PX 0.00001 0.00000 0.00000 -0.00001 0.00004 199 3PY 0.00006 0.00004 0.00003 0.00001 -0.00011 200 3PZ 0.00017 0.00005 -0.00004 0.00003 0.00018 201 19 H 1S -0.00025 -0.00007 -0.00015 0.00014 -0.00005 202 2S -0.00048 0.00177 -0.00011 0.00028 -0.00009 203 3PX 0.00004 0.00002 -0.00001 -0.00003 -0.00001 204 3PY -0.00036 -0.00019 0.00002 -0.00001 0.00000 205 3PZ 0.00002 0.00001 -0.00001 0.00000 0.00003 206 20 H 1S -0.00036 -0.00007 -0.00020 -0.00012 -0.00012 207 2S -0.00002 -0.00007 0.00165 -0.00154 -0.00013 208 3PX -0.00008 0.00002 -0.00011 0.00013 -0.00001 209 3PY -0.00009 0.00000 -0.00004 0.00001 -0.00002 210 3PZ -0.00003 0.00001 0.00014 -0.00020 -0.00009 211 21 H 1S -0.00041 -0.00008 -0.00015 -0.00025 0.00004 212 2S -0.00016 -0.00009 0.00178 -0.00181 0.00054 213 3PX -0.00008 0.00002 0.00005 -0.00010 0.00000 214 3PY -0.00009 0.00000 -0.00003 0.00000 0.00002 215 3PZ -0.00004 0.00001 -0.00017 0.00022 0.00005 216 22 H 1S 0.00034 -0.00014 -0.00020 0.00012 -0.00012 217 2S 0.00001 -0.00007 0.00165 0.00154 -0.00013 218 3PX 0.00008 0.00001 -0.00011 -0.00013 -0.00001 219 3PY -0.00008 0.00001 0.00004 0.00001 0.00002 220 3PZ 0.00003 0.00000 0.00014 0.00020 -0.00009 221 23 H 1S 0.00039 -0.00015 -0.00015 0.00025 0.00004 222 2S 0.00014 -0.00011 0.00178 0.00181 0.00054 223 3PX 0.00008 0.00001 0.00005 0.00010 0.00000 224 3PY -0.00009 0.00002 0.00003 0.00000 -0.00002 225 3PZ 0.00004 0.00000 -0.00017 -0.00022 0.00005 11 12 13 14 15 O O O O O Eigenvalues -- -10.18151 -1.07913 -0.98872 -0.86363 -0.75206 1 1 C 1S 0.00004 -0.05412 -0.04622 -0.05663 -0.09877 2 2S 0.00070 0.09977 0.09501 0.10961 0.19625 3 2PX 0.00000 0.06046 0.06592 -0.04994 0.00873 4 2PY -0.00005 0.00802 -0.03506 0.01744 0.03313 5 2PZ 0.00021 0.02682 0.02847 0.01926 -0.02185 6 3S -0.00428 0.03698 -0.01194 0.06694 0.15479 7 3PX -0.00066 -0.00597 -0.02241 -0.00488 -0.00931 8 3PY -0.00128 0.00425 -0.01056 0.00546 0.01422 9 3PZ -0.00284 0.00150 -0.01876 0.00346 -0.00242 10 4XX 0.00009 0.00780 0.01001 -0.00256 -0.00458 11 4YY 0.00014 -0.00196 -0.00900 0.00082 0.00234 12 4ZZ 0.00014 -0.00538 -0.00339 -0.00215 -0.00778 13 4XY 0.00002 -0.00156 -0.00526 0.00070 -0.00134 14 4XZ 0.00002 0.00690 0.00730 -0.00478 0.00089 15 4YZ -0.00006 -0.00069 -0.00244 -0.00040 -0.00047 16 2 O 1S -0.00002 -0.13101 -0.15106 0.02316 0.00889 17 2S -0.00015 0.28095 0.32819 -0.05082 -0.02090 18 2PX -0.00004 -0.02630 -0.03658 -0.03405 -0.10565 19 2PY 0.00004 0.08199 0.05497 -0.02046 -0.03565 20 2PZ 0.00004 0.00626 0.00273 -0.01292 -0.06479 21 3S 0.00151 0.29524 0.36264 -0.06220 -0.02315 22 3PX -0.00057 -0.01413 -0.03272 -0.01413 -0.04916 23 3PY 0.00012 0.05090 0.03342 -0.01170 -0.01803 24 3PZ -0.00007 0.00360 -0.00334 -0.00584 -0.03074 25 4XX 0.00006 0.00102 0.00311 0.00370 0.00579 26 4YY -0.00004 0.00534 -0.00231 -0.00209 -0.00560 27 4ZZ -0.00007 -0.00729 -0.00730 0.00107 -0.00064 28 4XY -0.00001 -0.00032 -0.00218 -0.00323 -0.00836 29 4XZ -0.00003 0.00575 0.00610 -0.00014 0.00222 30 4YZ -0.00002 0.00390 0.00188 -0.00179 -0.00593 31 3 C 1S 0.00000 -0.08575 0.00000 0.03448 0.08934 32 2S 0.00000 0.16792 0.00000 -0.07008 -0.18626 33 2PX 0.00000 -0.06783 0.00000 0.00882 -0.00623 34 2PY -0.00005 0.00000 -0.13058 -0.00001 -0.00025 35 2PZ 0.00000 -0.05558 -0.00001 0.01684 0.00518 36 3S 0.00000 0.02174 0.00000 -0.03293 -0.12544 37 3PX 0.00000 0.01183 0.00000 0.00089 -0.00146 38 3PY 0.00009 0.00000 -0.00706 0.00000 -0.00003 39 3PZ 0.00000 0.01211 0.00000 -0.00018 -0.00629 40 4XX 0.00000 -0.00356 0.00000 0.00369 0.00772 41 4YY 0.00000 0.00781 0.00000 -0.00248 -0.00200 42 4ZZ 0.00000 -0.00847 0.00000 0.00306 0.00684 43 4XY 0.00000 0.00000 0.01898 0.00000 0.00002 44 4XZ 0.00000 0.01009 0.00000 -0.00202 0.00067 45 4YZ -0.00002 0.00000 0.01655 0.00000 0.00002 46 4 C 1S -0.00004 -0.05412 0.04623 -0.05663 -0.09923 47 2S -0.00070 0.09977 -0.09501 0.10962 0.19715 48 2PX 0.00000 0.06046 -0.06592 -0.04995 0.00821 49 2PY -0.00005 -0.00802 -0.03506 -0.01743 -0.03268 50 2PZ -0.00021 0.02682 -0.02848 0.01927 -0.02166 51 3S 0.00429 0.03698 0.01194 0.06695 0.15554 52 3PX 0.00066 -0.00597 0.02241 -0.00488 -0.00940 53 3PY -0.00128 -0.00425 -0.01056 -0.00546 -0.01418 54 3PZ 0.00284 0.00150 0.01876 0.00346 -0.00237 55 4XX -0.00009 0.00780 -0.01001 -0.00256 -0.00458 56 4YY -0.00014 -0.00196 0.00900 0.00082 0.00228 57 4ZZ -0.00014 -0.00538 0.00339 -0.00215 -0.00778 58 4XY 0.00002 0.00156 -0.00526 -0.00070 0.00130 59 4XZ -0.00002 0.00690 -0.00730 -0.00479 0.00084 60 4YZ -0.00006 0.00069 -0.00244 0.00040 0.00049 61 5 H 1S 0.00000 0.02812 0.00000 -0.01355 -0.05649 62 2S 0.00000 0.00109 0.00000 -0.00251 -0.01359 63 3PX 0.00000 -0.00063 0.00000 -0.00051 -0.00076 64 3PY 0.00001 0.00000 -0.00120 0.00000 0.00000 65 3PZ 0.00000 -0.00567 0.00000 0.00224 0.00561 66 6 H 1S 0.00000 0.02732 0.00000 -0.01819 -0.06077 67 2S 0.00000 0.00476 0.00000 -0.00548 -0.01939 68 3PX 0.00000 -0.00557 0.00000 0.00240 0.00570 69 3PY -0.00003 0.00000 -0.00141 0.00000 0.00000 70 3PZ 0.00000 0.00006 0.00000 -0.00052 -0.00176 71 7 O 1S 0.00002 -0.13101 0.15106 0.02317 0.00913 72 2S 0.00015 0.28095 -0.32818 -0.05084 -0.02143 73 2PX 0.00004 -0.02630 0.03658 -0.03405 -0.10602 74 2PY 0.00004 -0.08200 0.05496 0.02046 0.03584 75 2PZ -0.00004 0.00625 -0.00272 -0.01292 -0.06491 76 3S -0.00151 0.29524 -0.36263 -0.06222 -0.02381 77 3PX 0.00058 -0.01413 0.03273 -0.01413 -0.04931 78 3PY 0.00012 -0.05090 0.03342 0.01171 0.01812 79 3PZ 0.00007 0.00360 0.00334 -0.00584 -0.03079 80 4XX -0.00006 0.00102 -0.00311 0.00370 0.00583 81 4YY 0.00004 0.00534 0.00231 -0.00209 -0.00561 82 4ZZ 0.00007 -0.00729 0.00731 0.00107 -0.00064 83 4XY -0.00001 0.00032 -0.00218 0.00323 0.00837 84 4XZ 0.00003 0.00575 -0.00610 -0.00014 0.00222 85 4YZ -0.00002 -0.00390 0.00188 0.00179 0.00594 86 8 H 1S 0.00011 0.01634 -0.01839 0.02702 0.06788 87 2S 0.00094 0.00279 -0.00040 0.00549 0.02014 88 3PX -0.00004 0.00112 -0.00177 -0.00059 0.00042 89 3PY 0.00000 -0.00099 0.00087 -0.00129 -0.00274 90 3PZ 0.00003 0.00282 -0.00294 0.00282 0.00581 91 9 H 1S -0.00011 0.01634 0.01839 0.02702 0.06756 92 2S -0.00094 0.00278 0.00040 0.00549 0.02005 93 3PX 0.00004 0.00112 0.00177 -0.00059 0.00042 94 3PY 0.00000 0.00099 0.00087 0.00129 0.00274 95 3PZ -0.00003 0.00282 0.00294 0.00282 0.00578 96 10 C 1S -0.70194 -0.00472 -0.00257 -0.07892 0.09684 97 2S -0.03581 0.00674 0.00366 0.15000 -0.18584 98 2PX 0.00002 0.00191 0.00152 -0.00454 0.00673 99 2PY -0.00021 0.00078 -0.00249 0.03627 -0.06468 100 2PZ 0.00034 -0.00444 -0.00320 -0.04793 -0.00145 101 3S 0.01806 0.00757 -0.00247 0.08622 -0.13575 102 3PX -0.00022 0.00166 0.00152 -0.00019 0.00076 103 3PY 0.00536 0.00065 0.00064 -0.00077 -0.00727 104 3PZ -0.00328 -0.00259 0.00584 -0.00036 0.00052 105 4XX 0.00646 -0.00040 0.00017 -0.00812 0.00964 106 4YY 0.00596 -0.00022 -0.00060 0.00164 -0.00322 107 4ZZ 0.00610 0.00002 0.00012 0.00106 0.00568 108 4XY 0.00002 0.00000 -0.00006 0.00005 0.00003 109 4XZ -0.00004 -0.00053 -0.00049 0.00082 -0.00133 110 4YZ 0.00015 0.00028 0.00040 0.00063 0.00063 111 11 C 1S 0.70256 -0.00472 0.00257 -0.07892 0.09642 112 2S 0.03584 0.00674 -0.00366 0.15000 -0.18501 113 2PX -0.00002 0.00191 -0.00152 -0.00454 0.00669 114 2PY -0.00021 -0.00078 -0.00249 -0.03626 0.06520 115 2PZ -0.00034 -0.00445 0.00320 -0.04794 -0.00188 116 3S -0.01806 0.00757 0.00247 0.08623 -0.13528 117 3PX 0.00022 0.00166 -0.00152 -0.00019 0.00076 118 3PY 0.00536 -0.00065 0.00064 0.00076 0.00743 119 3PZ 0.00328 -0.00259 -0.00584 -0.00036 0.00051 120 4XX -0.00647 -0.00040 -0.00017 -0.00812 0.00960 121 4YY -0.00596 -0.00022 0.00060 0.00164 -0.00327 122 4ZZ -0.00611 0.00002 -0.00012 0.00106 0.00573 123 4XY 0.00002 0.00000 -0.00006 -0.00005 -0.00004 124 4XZ 0.00004 -0.00053 0.00049 0.00082 -0.00132 125 4YZ 0.00015 -0.00028 0.00040 -0.00063 -0.00068 126 12 C 1S -0.00833 -0.00966 0.01086 -0.09087 0.00288 127 2S 0.00003 0.01745 -0.01577 0.16494 -0.00348 128 2PX 0.00000 0.01115 -0.01331 -0.00299 0.03610 129 2PY -0.00003 -0.00519 0.00139 -0.04644 0.00878 130 2PZ 0.00019 -0.00376 0.00480 0.00231 -0.07181 131 3S 0.00044 0.00675 -0.03174 0.14075 -0.01031 132 3PX -0.00032 -0.00100 -0.00899 -0.00445 0.00441 133 3PY 0.00021 -0.00077 0.01253 -0.02788 0.01037 134 3PZ 0.00054 -0.00252 -0.00252 -0.00427 -0.01591 135 4XX 0.00004 0.00221 -0.00281 -0.00243 0.00428 136 4YY 0.00000 -0.00041 0.00095 -0.00256 -0.00079 137 4ZZ -0.00011 0.00016 0.00039 -0.00071 -0.00273 138 4XY 0.00002 -0.00100 0.00117 0.00030 -0.00253 139 4XZ -0.00002 -0.00143 0.00151 0.00037 -0.00445 140 4YZ 0.00010 0.00051 -0.00036 -0.00102 0.00680 141 13 C 1S 0.00049 -0.00192 0.00110 -0.07027 0.00511 142 2S -0.00048 0.00540 -0.00445 0.13227 -0.00901 143 2PX -0.00003 0.00306 -0.00231 0.03552 0.00805 144 2PY -0.00005 -0.00068 -0.00122 -0.01974 0.00350 145 2PZ -0.00014 0.00043 0.00014 0.01772 -0.01744 146 3S 0.00270 -0.00241 0.01097 0.08172 -0.00935 147 3PX 0.00049 -0.00456 0.00918 0.00172 0.00169 148 3PY -0.00122 0.00017 -0.00762 -0.00425 -0.00041 149 3PZ 0.00175 0.00095 -0.00392 0.00034 -0.00362 150 4XX -0.00012 0.00036 -0.00019 -0.00033 0.00156 151 4YY -0.00012 0.00038 0.00002 0.00046 -0.00007 152 4ZZ -0.00009 0.00032 -0.00017 -0.00418 -0.00055 153 4XY -0.00003 -0.00012 -0.00036 0.00063 -0.00014 154 4XZ 0.00006 0.00014 -0.00002 0.00309 -0.00116 155 4YZ -0.00006 0.00012 -0.00012 0.00034 0.00023 156 14 C 1S -0.00049 -0.00192 -0.00110 -0.07027 0.00567 157 2S 0.00048 0.00540 0.00445 0.13227 -0.01008 158 2PX 0.00003 0.00306 0.00231 0.03552 0.00767 159 2PY -0.00005 0.00068 -0.00122 0.01974 -0.00299 160 2PZ 0.00014 0.00043 -0.00014 0.01772 -0.01762 161 3S -0.00270 -0.00241 -0.01097 0.08172 -0.01014 162 3PX -0.00049 -0.00456 -0.00918 0.00172 0.00165 163 3PY -0.00122 -0.00017 -0.00762 0.00425 0.00050 164 3PZ -0.00175 0.00095 0.00392 0.00034 -0.00361 165 4XX 0.00012 0.00036 0.00019 -0.00033 0.00153 166 4YY 0.00012 0.00038 -0.00002 0.00046 0.00001 167 4ZZ 0.00009 0.00032 0.00017 -0.00418 -0.00054 168 4XY -0.00003 0.00012 -0.00036 -0.00063 0.00018 169 4XZ -0.00006 0.00014 0.00002 0.00309 -0.00120 170 4YZ -0.00006 -0.00012 -0.00012 -0.00034 -0.00021 171 15 C 1S 0.00832 -0.00966 -0.01085 -0.09086 0.00402 172 2S -0.00003 0.01744 0.01576 0.16492 -0.00565 173 2PX 0.00000 0.01115 0.01330 -0.00299 0.03613 174 2PY -0.00003 0.00519 0.00139 0.04643 -0.00880 175 2PZ -0.00019 -0.00376 -0.00480 0.00232 -0.07175 176 3S -0.00044 0.00675 0.03174 0.14074 -0.01226 177 3PX 0.00032 -0.00099 0.00899 -0.00445 0.00447 178 3PY 0.00021 0.00077 0.01253 0.02788 -0.01050 179 3PZ -0.00054 -0.00252 0.00252 -0.00427 -0.01586 180 4XX -0.00004 0.00221 0.00281 -0.00243 0.00430 181 4YY 0.00000 -0.00041 -0.00095 -0.00256 -0.00073 182 4ZZ 0.00011 0.00016 -0.00039 -0.00071 -0.00271 183 4XY 0.00002 0.00100 0.00117 -0.00030 0.00254 184 4XZ 0.00002 -0.00143 -0.00151 0.00037 -0.00446 185 4YZ 0.00010 -0.00051 -0.00037 0.00102 -0.00680 186 16 H 1S 0.00001 0.00308 -0.00477 0.03738 0.00062 187 2S -0.00026 0.00219 -0.00517 0.01164 -0.00243 188 3PX 0.00001 0.00032 -0.00017 0.00000 0.00063 189 3PY -0.00001 -0.00061 0.00073 -0.00456 0.00002 190 3PZ 0.00001 0.00005 0.00016 -0.00003 -0.00070 191 17 H 1S -0.00052 0.00101 -0.00065 0.02779 -0.05214 192 2S 0.00001 0.00076 0.00127 0.00106 -0.01496 193 3PX 0.00003 -0.00006 0.00004 -0.00024 0.00046 194 3PY 0.00011 -0.00016 0.00001 -0.00196 0.00376 195 3PZ 0.00030 -0.00024 0.00026 -0.00293 0.00426 196 18 H 1S 0.00052 0.00101 0.00065 0.02779 -0.05240 197 2S 0.00000 0.00076 -0.00127 0.00106 -0.01502 198 3PX -0.00003 -0.00006 -0.00004 -0.00024 0.00046 199 3PY 0.00011 0.00016 0.00001 0.00196 -0.00377 200 3PZ -0.00030 -0.00024 -0.00026 -0.00293 0.00429 201 19 H 1S -0.00001 0.00307 0.00477 0.03737 -0.00011 202 2S 0.00026 0.00219 0.00517 0.01164 -0.00267 203 3PX -0.00001 0.00032 0.00017 0.00000 0.00063 204 3PY -0.00001 0.00061 0.00073 0.00456 -0.00009 205 3PZ -0.00001 0.00005 -0.00016 -0.00003 -0.00070 206 20 H 1S 0.00026 0.00042 0.00001 0.03210 -0.00876 207 2S 0.00017 -0.00215 -0.00413 0.00460 -0.00320 208 3PX 0.00003 0.00001 0.00004 0.00324 -0.00077 209 3PY 0.00003 -0.00007 0.00006 0.00145 -0.00043 210 3PZ 0.00010 0.00007 0.00009 -0.00150 0.00001 211 21 H 1S -0.00004 0.00137 0.00191 0.03233 0.00365 212 2S -0.00079 0.00004 0.00001 0.00535 0.00277 213 3PX 0.00001 0.00018 0.00027 0.00070 0.00046 214 3PY 0.00002 0.00008 0.00018 0.00148 0.00007 215 3PZ -0.00004 -0.00001 -0.00002 0.00354 -0.00003 216 22 H 1S -0.00026 0.00042 -0.00001 0.03210 -0.00840 217 2S -0.00017 -0.00215 0.00413 0.00460 -0.00310 218 3PX -0.00003 0.00001 -0.00004 0.00324 -0.00074 219 3PY 0.00003 0.00007 0.00006 -0.00145 0.00042 220 3PZ -0.00010 0.00007 -0.00009 -0.00150 -0.00001 221 23 H 1S 0.00004 0.00137 -0.00191 0.03233 0.00402 222 2S 0.00079 0.00004 -0.00001 0.00535 0.00287 223 3PX -0.00001 0.00018 -0.00027 0.00070 0.00047 224 3PY 0.00002 -0.00008 0.00018 -0.00148 -0.00007 225 3PZ 0.00004 -0.00001 0.00002 0.00354 0.00001 16 17 18 19 20 O O O O O Eigenvalues -- -0.75105 -0.74242 -0.63937 -0.61370 -0.59426 1 1 C 1S 0.04909 0.03935 -0.03129 -0.08946 0.05151 2 2S -0.09623 -0.07765 0.06042 0.18677 -0.10605 3 2PX 0.05581 -0.01658 -0.13338 0.01571 -0.00484 4 2PY 0.04733 -0.01460 0.05474 -0.09397 -0.13601 5 2PZ -0.02105 -0.01275 -0.00483 -0.01479 0.09412 6 3S -0.08046 -0.06356 0.06941 0.18006 -0.10666 7 3PX 0.01058 -0.00252 -0.03627 -0.00601 0.00612 8 3PY 0.00505 -0.00601 0.01289 -0.01726 -0.04461 9 3PZ -0.00549 -0.00651 0.00384 -0.00471 0.02481 10 4XX -0.00023 0.00363 -0.01034 -0.00142 0.01080 11 4YY 0.00572 -0.00080 0.00269 -0.01069 -0.00430 12 4ZZ -0.00024 0.00140 0.00087 -0.00151 0.00363 13 4XY -0.00424 0.00077 0.00598 -0.00302 -0.00164 14 4XZ 0.00559 0.00017 -0.00813 0.00065 -0.00143 15 4YZ 0.00212 0.00003 0.00161 0.00051 -0.00426 16 2 O 1S -0.02477 -0.00596 0.05286 0.02650 -0.03991 17 2S 0.05584 0.01268 -0.12101 -0.06217 0.09250 18 2PX 0.04037 0.05849 0.09877 -0.16378 -0.02201 19 2PY 0.01941 0.01894 0.06026 -0.05057 -0.07270 20 2PZ 0.01383 0.02615 0.07690 -0.09291 0.01345 21 3S 0.07100 0.02039 -0.16687 -0.08125 0.12824 22 3PX 0.01641 0.02549 0.04576 -0.07779 -0.00694 23 3PY 0.00865 0.01064 0.02976 -0.02073 -0.03900 24 3PZ 0.00625 0.01143 0.03510 -0.04418 0.01038 25 4XX -0.00357 -0.00338 -0.00034 0.00766 0.00118 26 4YY 0.00066 0.00251 0.00731 -0.00311 -0.00630 27 4ZZ -0.00066 -0.00035 0.00205 -0.00037 -0.00043 28 4XY 0.00158 0.00449 0.00527 -0.00590 0.00262 29 4XZ 0.00001 -0.00016 -0.00025 0.00234 -0.00213 30 4YZ 0.00103 0.00252 0.00567 -0.00409 0.00124 31 3 C 1S -0.00041 -0.04599 -0.12252 -0.00002 0.04498 32 2S 0.00086 0.09613 0.26201 0.00004 -0.09622 33 2PX 0.00003 0.00835 0.06812 0.00001 -0.02433 34 2PY -0.05339 -0.00001 -0.00001 0.17102 0.00003 35 2PZ -0.00002 -0.00847 0.05576 0.00001 -0.01054 36 3S 0.00058 0.06490 0.22486 0.00003 -0.08919 37 3PX 0.00001 0.00261 0.02090 0.00000 -0.00731 38 3PY -0.00655 0.00000 0.00000 0.03892 0.00001 39 3PZ 0.00003 0.00206 0.02370 0.00000 -0.00497 40 4XX -0.00004 -0.00491 -0.00566 0.00000 -0.00058 41 4YY 0.00001 0.00113 -0.00919 0.00000 0.00832 42 4ZZ -0.00003 -0.00361 -0.00544 0.00000 -0.00070 43 4XY 0.00463 0.00000 0.00000 -0.01073 0.00000 44 4XZ 0.00000 0.00012 -0.00517 0.00000 -0.00043 45 4YZ 0.00541 0.00000 0.00000 -0.01230 0.00000 46 4 C 1S -0.04817 0.03933 -0.03130 0.08943 0.05153 47 2S 0.09441 -0.07762 0.06045 -0.18672 -0.10609 48 2PX -0.05590 -0.01660 -0.13338 -0.01573 -0.00485 49 2PY 0.04765 0.01462 -0.05473 -0.09403 0.13599 50 2PZ 0.02127 -0.01274 -0.00484 0.01474 0.09412 51 3S 0.07902 -0.06353 0.06944 -0.18001 -0.10671 52 3PX -0.01050 -0.00253 -0.03627 0.00600 0.00612 53 3PY 0.00519 0.00601 -0.01288 -0.01728 0.04461 54 3PZ 0.00552 -0.00651 0.00383 0.00470 0.02481 55 4XX 0.00027 0.00363 -0.01034 0.00141 0.01080 56 4YY -0.00574 -0.00080 0.00269 0.01069 -0.00430 57 4ZZ 0.00031 0.00140 0.00087 0.00151 0.00363 58 4XY -0.00425 -0.00077 -0.00598 -0.00303 0.00164 59 4XZ -0.00560 0.00016 -0.00813 -0.00065 -0.00143 60 4YZ 0.00211 -0.00003 -0.00161 0.00050 0.00425 61 5 H 1S 0.00026 0.02511 0.11201 0.00002 -0.04207 62 2S 0.00006 0.00488 0.03758 0.00001 -0.01631 63 3PX 0.00000 0.00095 0.00234 0.00000 -0.00070 64 3PY -0.00052 0.00000 0.00000 0.00200 0.00000 65 3PZ -0.00003 -0.00296 -0.00835 0.00000 0.00275 66 6 H 1S 0.00028 0.03365 0.11611 0.00002 -0.04699 67 2S 0.00009 0.01122 0.04446 0.00001 -0.01917 68 3PX -0.00003 -0.00325 -0.00791 0.00000 0.00280 69 3PY -0.00057 0.00000 0.00000 0.00201 0.00000 70 3PZ 0.00001 0.00092 0.00353 0.00000 -0.00123 71 7 O 1S 0.02469 -0.00595 0.05286 -0.02648 -0.03991 72 2S -0.05566 0.01267 -0.12102 0.06212 0.09251 73 2PX -0.03939 0.05848 0.09875 0.16380 -0.02196 74 2PY 0.01908 -0.01894 -0.06026 -0.05062 0.07268 75 2PZ -0.01322 0.02614 0.07688 0.09292 0.01349 76 3S -0.07080 0.02037 -0.16688 0.08118 0.12826 77 3PX -0.01596 0.02548 0.04575 0.07780 -0.00692 78 3PY 0.00849 -0.01064 -0.02977 -0.02075 0.03899 79 3PZ -0.00597 0.01143 0.03510 0.04418 0.01040 80 4XX 0.00351 -0.00338 -0.00034 -0.00766 0.00118 81 4YY -0.00061 0.00251 0.00731 0.00312 -0.00630 82 4ZZ 0.00067 -0.00035 0.00205 0.00037 -0.00043 83 4XY 0.00151 -0.00449 -0.00526 -0.00590 -0.00262 84 4XZ -0.00003 -0.00016 -0.00025 -0.00234 -0.00213 85 4YZ 0.00097 -0.00252 -0.00567 -0.00409 -0.00124 86 8 H 1S 0.03322 -0.01839 0.02292 -0.09036 -0.05998 87 2S 0.00995 -0.00514 0.00819 -0.03905 -0.03062 88 3PX -0.00069 -0.00060 -0.00143 -0.00067 -0.00030 89 3PY -0.00052 0.00085 -0.00149 0.00137 0.00404 90 3PZ 0.00303 -0.00183 0.00150 -0.00648 -0.00268 91 9 H 1S -0.03385 -0.01841 0.02291 0.09039 -0.05996 92 2S -0.01014 -0.00515 0.00819 0.03907 -0.03061 93 3PX 0.00068 -0.00060 -0.00143 0.00067 -0.00030 94 3PY -0.00054 -0.00085 0.00149 0.00137 -0.00404 95 3PZ -0.00308 -0.00183 0.00150 0.00648 -0.00268 96 10 C 1S 0.04492 0.08038 0.03967 0.01453 0.03812 97 2S -0.08764 -0.15480 -0.07742 -0.02882 -0.07723 98 2PX 0.00394 -0.01392 0.00953 0.01353 -0.00820 99 2PY 0.05631 -0.05537 -0.04733 0.01916 -0.10587 100 2PZ 0.04612 -0.00332 -0.05243 0.00206 -0.08705 101 3S -0.04971 -0.11804 -0.07240 -0.02315 -0.06646 102 3PX 0.00055 -0.00315 0.00437 0.00304 -0.00159 103 3PY 0.01677 -0.00547 -0.00719 0.00438 -0.02333 104 3PZ 0.00110 0.00246 -0.00917 -0.00372 -0.02339 105 4XX 0.00416 0.00865 0.00345 0.00094 0.00274 106 4YY 0.00507 -0.00294 -0.00207 0.00175 -0.00255 107 4ZZ -0.00594 0.00431 0.00584 -0.00002 0.00728 108 4XY -0.00041 -0.00032 0.00056 -0.00123 0.00002 109 4XZ -0.00088 0.00149 -0.00116 -0.00211 0.00051 110 4YZ -0.00530 0.00054 0.00116 -0.00012 0.00433 111 11 C 1S -0.04584 0.08037 0.03968 -0.01454 0.03814 112 2S 0.08941 -0.15477 -0.07744 0.02884 -0.07728 113 2PX -0.00399 -0.01391 0.00954 -0.01352 -0.00820 114 2PY 0.05569 0.05539 0.04732 0.01913 0.10585 115 2PZ -0.04610 -0.00334 -0.05242 -0.00205 -0.08704 116 3S 0.05101 -0.11802 -0.07241 0.02316 -0.06649 117 3PX -0.00056 -0.00315 0.00438 -0.00304 -0.00159 118 3PY 0.01670 0.00547 0.00718 0.00438 0.02332 119 3PZ -0.00111 0.00247 -0.00917 0.00372 -0.02339 120 4XX -0.00425 0.00865 0.00346 -0.00094 0.00274 121 4YY -0.00504 -0.00294 -0.00207 -0.00175 -0.00255 122 4ZZ 0.00588 0.00432 0.00584 0.00002 0.00728 123 4XY -0.00041 0.00032 -0.00056 -0.00124 -0.00002 124 4XZ 0.00089 0.00149 -0.00116 0.00211 0.00051 125 4YZ -0.00530 -0.00055 -0.00116 -0.00012 -0.00433 126 12 C 1S -0.12164 -0.00039 -0.04870 -0.00589 -0.08520 127 2S 0.23145 0.00061 0.09700 0.01023 0.17381 128 2PX -0.00407 -0.06983 0.03951 -0.11010 -0.00153 129 2PY -0.00186 0.00650 -0.00525 0.00083 0.07888 130 2PZ -0.00594 -0.05216 -0.03658 0.03296 0.02375 131 3S 0.20901 -0.00063 0.09472 0.01632 0.17578 132 3PX -0.00666 -0.00993 0.00243 -0.02849 0.00340 133 3PY -0.01458 0.00387 -0.00793 -0.00379 0.02057 134 3PZ -0.00496 -0.00698 -0.00830 0.01440 0.00523 135 4XX -0.00249 0.00465 -0.00481 -0.00020 -0.00449 136 4YY -0.00689 -0.00094 -0.00015 -0.00031 -0.00167 137 4ZZ -0.00177 -0.00392 -0.00320 -0.00076 -0.00704 138 4XY 0.00034 0.00540 -0.00347 0.00368 0.00153 139 4XZ 0.00032 0.00481 -0.00275 0.00820 0.00067 140 4YZ -0.00002 0.00505 0.00341 -0.00126 -0.00073 141 13 C 1S -0.05980 -0.11968 0.04293 -0.07294 0.02496 142 2S 0.11556 0.22832 -0.08470 0.14539 -0.05070 143 2PX 0.04018 -0.01110 0.06163 -0.01573 0.04968 144 2PY 0.05440 -0.04488 0.03066 0.07074 0.05788 145 2PZ 0.01927 -0.01046 0.00750 0.00941 0.04557 146 3S 0.08505 0.20030 -0.08689 0.14831 -0.04800 147 3PX 0.00449 0.00506 0.01590 -0.00105 0.01172 148 3PY 0.00988 -0.00969 0.00742 0.02196 0.02061 149 3PZ -0.00024 -0.00196 -0.00224 0.00163 0.01385 150 4XX 0.00326 -0.00711 0.00642 -0.00173 0.00483 151 4YY -0.00772 0.00224 -0.00183 -0.00900 -0.00125 152 4ZZ -0.00138 -0.00761 0.00099 -0.00004 0.00114 153 4XY 0.00365 0.00004 0.00076 -0.00096 0.00329 154 4XZ 0.00360 -0.00041 0.00196 0.00031 0.00401 155 4YZ 0.00178 0.00013 0.00039 0.00075 0.00158 156 14 C 1S 0.05980 -0.11966 0.04291 0.07294 0.02501 157 2S -0.11557 0.22828 -0.08467 -0.14539 -0.05079 158 2PX -0.04025 -0.01110 0.06163 0.01574 0.04969 159 2PY 0.05441 0.04490 -0.03068 0.07075 -0.05784 160 2PZ -0.01910 -0.01047 0.00751 -0.00942 0.04557 161 3S -0.08504 0.20027 -0.08687 -0.14831 -0.04810 162 3PX -0.00451 0.00506 0.01590 0.00105 0.01172 163 3PY 0.00988 0.00969 -0.00743 0.02196 -0.02060 164 3PZ 0.00027 -0.00196 -0.00224 -0.00163 0.01385 165 4XX -0.00327 -0.00711 0.00642 0.00173 0.00484 166 4YY 0.00772 0.00224 -0.00183 0.00900 -0.00125 167 4ZZ 0.00139 -0.00761 0.00099 0.00004 0.00114 168 4XY 0.00365 -0.00003 -0.00076 -0.00096 -0.00329 169 4XZ -0.00359 -0.00041 0.00196 -0.00031 0.00401 170 4YZ 0.00178 -0.00013 -0.00039 0.00075 -0.00158 171 15 C 1S 0.12161 -0.00035 -0.04871 0.00591 -0.08521 172 2S -0.23141 0.00054 0.09702 -0.01028 0.17383 173 2PX 0.00377 -0.06982 0.03949 0.11009 -0.00148 174 2PY -0.00178 -0.00649 0.00524 0.00086 -0.07888 175 2PZ 0.00662 -0.05216 -0.03656 -0.03296 0.02377 176 3S -0.20891 -0.00070 0.09475 -0.01636 0.17580 177 3PX 0.00662 -0.00993 0.00242 0.02848 0.00341 178 3PY -0.01449 -0.00388 0.00793 -0.00378 -0.02057 179 3PZ 0.00511 -0.00698 -0.00830 -0.01440 0.00523 180 4XX 0.00245 0.00465 -0.00481 0.00021 -0.00449 181 4YY 0.00690 -0.00094 -0.00015 0.00031 -0.00167 182 4ZZ 0.00179 -0.00392 -0.00320 0.00076 -0.00703 183 4XY 0.00032 -0.00541 0.00347 0.00368 -0.00153 184 4XZ -0.00028 0.00481 -0.00275 -0.00820 0.00067 185 4YZ 0.00004 -0.00505 -0.00341 -0.00126 0.00073 186 16 H 1S 0.07868 0.00140 0.03433 0.00450 0.10592 187 2S 0.02615 -0.00035 0.01415 0.00331 0.05468 188 3PX -0.00009 -0.00098 0.00027 -0.00216 -0.00001 189 3PY -0.00779 -0.00010 -0.00285 -0.00038 -0.00731 190 3PZ -0.00026 -0.00061 -0.00048 0.00048 0.00005 191 17 H 1S 0.02816 -0.04473 -0.03739 0.01539 -0.03782 192 2S 0.00639 -0.01358 -0.01591 0.00656 -0.01736 193 3PX -0.00023 0.00007 0.00042 -0.00036 0.00005 194 3PY -0.00096 0.00324 0.00272 -0.00040 0.00360 195 3PZ -0.00291 0.00353 0.00201 -0.00117 0.00128 196 18 H 1S -0.02766 -0.04474 -0.03738 -0.01538 -0.03779 197 2S -0.00624 -0.01358 -0.01591 -0.00656 -0.01735 198 3PX 0.00022 0.00007 0.00041 0.00036 0.00005 199 3PY -0.00092 -0.00324 -0.00272 -0.00040 -0.00360 200 3PZ 0.00287 0.00353 0.00201 0.00117 0.00128 201 19 H 1S -0.07869 0.00137 0.03434 -0.00453 0.10592 202 2S -0.02613 -0.00036 0.01415 -0.00333 0.05468 203 3PX 0.00008 -0.00098 0.00027 0.00216 -0.00001 204 3PY -0.00779 0.00010 0.00285 -0.00038 0.00731 205 3PZ 0.00027 -0.00061 -0.00048 -0.00048 0.00005 206 20 H 1S -0.03818 0.07351 -0.04698 -0.07559 -0.01892 207 2S -0.01081 0.02239 -0.01951 -0.03449 -0.01058 208 3PX -0.00346 0.00547 -0.00233 -0.00473 -0.00031 209 3PY -0.00064 0.00311 -0.00192 -0.00100 -0.00151 210 3PZ 0.00152 -0.00397 0.00198 0.00281 0.00147 211 21 H 1S -0.03904 0.07600 -0.03173 -0.06291 -0.03298 212 2S -0.01067 0.02101 -0.01327 -0.02553 -0.01970 213 3PX -0.00083 0.00010 0.00100 0.00029 0.00034 214 3PY -0.00062 0.00316 -0.00149 -0.00093 -0.00199 215 3PZ -0.00373 0.00686 -0.00241 -0.00510 -0.00161 216 22 H 1S 0.03823 0.07352 -0.04699 0.07559 -0.01887 217 2S 0.01083 0.02239 -0.01952 0.03449 -0.01055 218 3PX 0.00347 0.00547 -0.00233 0.00473 -0.00031 219 3PY -0.00064 -0.00311 0.00192 -0.00100 0.00151 220 3PZ -0.00152 -0.00397 0.00198 -0.00281 0.00147 221 23 H 1S 0.03898 0.07601 -0.03174 0.06292 -0.03293 222 2S 0.01064 0.02102 -0.01328 0.02554 -0.01968 223 3PX 0.00083 0.00010 0.00100 -0.00029 0.00034 224 3PY -0.00062 -0.00316 0.00149 -0.00093 0.00199 225 3PZ 0.00373 0.00686 -0.00241 0.00510 -0.00160 21 22 23 24 25 O O O O O Eigenvalues -- -0.59261 -0.52813 -0.49878 -0.49678 -0.48262 1 1 C 1S 0.03205 -0.00852 -0.00532 -0.01108 0.00719 2 2S -0.06891 0.02014 0.01402 0.02126 -0.01417 3 2PX -0.00852 -0.01167 0.14284 0.01233 -0.07848 4 2PY 0.03340 -0.12158 -0.00217 -0.02648 -0.13684 5 2PZ 0.04511 -0.15763 -0.02538 0.10759 0.01646 6 3S -0.05619 0.01860 0.00017 0.04535 -0.02336 7 3PX 0.01097 -0.00651 0.04227 -0.01292 -0.02954 8 3PY 0.00984 -0.04341 -0.00435 -0.01052 -0.05504 9 3PZ 0.01716 -0.06748 -0.01250 0.05866 0.00009 10 4XX -0.00080 -0.00264 0.00427 -0.00272 0.00017 11 4YY 0.00426 -0.00008 -0.00267 -0.00006 -0.00383 12 4ZZ 0.00283 0.00332 -0.00275 0.00138 0.00339 13 4XY 0.00131 -0.00034 -0.01162 0.00052 -0.01150 14 4XZ -0.00219 -0.00172 0.00722 0.00576 -0.00241 15 4YZ -0.00296 -0.00297 0.00127 -0.00174 -0.00156 16 2 O 1S -0.00391 -0.01054 -0.00361 0.01726 -0.03983 17 2S 0.01092 0.02088 0.00720 -0.03885 0.08827 18 2PX 0.04592 0.05201 -0.15425 -0.14634 -0.00262 19 2PY 0.01512 -0.09187 -0.04269 -0.01490 -0.21763 20 2PZ 0.04619 -0.06864 -0.12264 0.12421 0.02885 21 3S 0.00470 0.04276 0.02055 -0.06531 0.15027 22 3PX 0.02482 0.02838 -0.07804 -0.08076 0.00244 23 3PY 0.00445 -0.05069 -0.01803 -0.00763 -0.12971 24 3PZ 0.02526 -0.03615 -0.06302 0.07516 0.02034 25 4XX -0.00159 0.00250 0.00223 0.00287 0.00642 26 4YY 0.00137 -0.00741 -0.00244 -0.00200 -0.01764 27 4ZZ 0.00059 0.00274 -0.00095 0.00270 0.00403 28 4XY 0.00181 0.00882 -0.00557 -0.00794 0.00744 29 4XZ -0.00231 0.00519 0.00176 -0.00319 0.00160 30 4YZ 0.00182 -0.00293 -0.00484 0.00914 0.00359 31 3 C 1S 0.00000 -0.01620 -0.00001 -0.01789 0.01098 32 2S 0.00001 0.03507 0.00001 0.03697 -0.02742 33 2PX 0.00000 0.15796 -0.00005 -0.11742 0.12569 34 2PY -0.05438 0.00001 0.16602 -0.00008 -0.00002 35 2PZ 0.00000 0.00142 0.00012 0.25699 0.14111 36 3S 0.00001 0.03925 0.00002 0.04437 -0.00796 37 3PX 0.00000 0.05457 -0.00002 -0.04991 0.03934 38 3PY -0.01308 0.00000 0.05491 -0.00003 -0.00001 39 3PZ 0.00000 -0.00954 0.00004 0.09479 0.04674 40 4XX 0.00000 -0.00384 0.00000 0.00159 -0.00402 41 4YY 0.00000 -0.00368 0.00000 -0.00766 0.00227 42 4ZZ 0.00000 0.00129 0.00000 0.00340 0.00048 43 4XY 0.00387 0.00000 -0.00756 0.00000 0.00000 44 4XZ 0.00000 -0.00689 0.00000 -0.00281 -0.01225 45 4YZ 0.00287 0.00000 -0.00779 0.00000 0.00000 46 4 C 1S -0.03206 -0.00852 0.00531 -0.01108 0.00719 47 2S 0.06894 0.02013 -0.01401 0.02127 -0.01417 48 2PX 0.00853 -0.01168 -0.14285 0.01245 -0.07845 49 2PY 0.03337 0.12159 -0.00212 0.02647 0.13684 50 2PZ -0.04515 -0.15762 0.02550 0.10758 0.01647 51 3S 0.05621 0.01858 -0.00014 0.04535 -0.02337 52 3PX -0.01098 -0.00652 -0.04228 -0.01288 -0.02953 53 3PY 0.00984 0.04342 -0.00433 0.01052 0.05505 54 3PZ -0.01717 -0.06748 0.01256 0.05866 0.00009 55 4XX 0.00079 -0.00264 -0.00428 -0.00272 0.00017 56 4YY -0.00425 -0.00008 0.00267 -0.00006 -0.00383 57 4ZZ -0.00283 0.00332 0.00275 0.00138 0.00339 58 4XY 0.00131 0.00034 -0.01162 -0.00051 0.01151 59 4XZ 0.00219 -0.00172 -0.00722 0.00576 -0.00241 60 4YZ -0.00296 0.00297 0.00127 0.00174 0.00156 61 5 H 1S 0.00000 0.00944 0.00007 0.15354 0.05494 62 2S 0.00000 0.01451 0.00004 0.10135 0.04591 63 3PX 0.00000 0.00225 0.00000 -0.00131 0.00175 64 3PY -0.00092 0.00000 0.00197 0.00000 0.00000 65 3PZ 0.00000 -0.00075 0.00000 -0.00557 -0.00141 66 6 H 1S 0.00001 0.08797 -0.00003 -0.07091 0.03404 67 2S 0.00000 0.05373 -0.00002 -0.04929 0.03193 68 3PX 0.00000 -0.00382 0.00000 0.00314 -0.00058 69 3PY -0.00062 0.00000 0.00217 0.00000 0.00000 70 3PZ 0.00000 0.00158 0.00000 0.00302 0.00253 71 7 O 1S 0.00392 -0.01054 0.00361 0.01726 -0.03983 72 2S -0.01094 0.02089 -0.00722 -0.03884 0.08828 73 2PX -0.04591 0.05204 0.15413 -0.14647 -0.00264 74 2PY 0.01511 0.09187 -0.04266 0.01493 0.21764 75 2PZ -0.04620 -0.06862 0.12276 0.12412 0.02885 76 3S -0.00473 0.04276 -0.02058 -0.06530 0.15027 77 3PX -0.02481 0.02839 0.07798 -0.08082 0.00243 78 3PY 0.00444 0.05069 -0.01801 0.00764 0.12971 79 3PZ -0.02527 -0.03613 0.06309 0.07511 0.02035 80 4XX 0.00159 0.00250 -0.00223 0.00287 0.00642 81 4YY -0.00137 -0.00741 0.00244 -0.00200 -0.01764 82 4ZZ -0.00059 0.00275 0.00095 0.00269 0.00403 83 4XY 0.00181 -0.00882 -0.00556 0.00795 -0.00744 84 4XZ 0.00231 0.00519 -0.00177 -0.00319 0.00160 85 4YZ 0.00182 0.00293 -0.00484 -0.00914 -0.00359 86 8 H 1S 0.05170 0.10572 -0.01067 -0.03514 0.01617 87 2S 0.02675 0.06581 -0.00744 -0.01938 0.01494 88 3PX 0.00009 0.00012 -0.00222 -0.00036 -0.00092 89 3PY -0.00077 -0.00083 0.00061 0.00140 0.00188 90 3PZ 0.00309 0.00406 -0.00033 -0.00058 0.00132 91 9 H 1S -0.05167 0.10573 0.01063 -0.03515 0.01617 92 2S -0.02674 0.06581 0.00742 -0.01939 0.01495 93 3PX -0.00009 0.00012 0.00222 -0.00037 -0.00092 94 3PY -0.00077 0.00083 0.00061 -0.00141 -0.00188 95 3PZ -0.00308 0.00407 0.00033 -0.00058 0.00132 96 10 C 1S -0.08675 -0.01830 -0.06268 -0.00056 -0.00445 97 2S 0.17558 0.03849 0.12970 -0.00337 0.00945 98 2PX 0.00458 -0.00307 -0.00244 0.06054 0.01859 99 2PY -0.11723 -0.05091 -0.08673 -0.05271 0.13767 100 2PZ -0.01006 0.13734 0.07554 0.09609 -0.04487 101 3S 0.15677 0.04443 0.12467 0.01952 -0.00489 102 3PX 0.00211 -0.00496 -0.00368 0.03123 0.01080 103 3PY -0.03672 -0.01670 -0.03396 -0.01205 0.03790 104 3PZ 0.00058 0.04051 0.02938 0.02056 -0.00870 105 4XX -0.00730 -0.00193 -0.00425 0.00074 -0.00068 106 4YY -0.00883 0.00250 -0.00707 -0.00022 0.00069 107 4ZZ 0.00353 -0.00183 -0.00116 -0.00033 -0.00328 108 4XY -0.00033 -0.00027 0.00012 0.00153 -0.00013 109 4XZ 0.00016 0.00130 0.00129 -0.00403 -0.00139 110 4YZ 0.00057 0.00258 -0.00787 0.00119 -0.00269 111 11 C 1S 0.08673 -0.01830 0.06268 -0.00061 -0.00446 112 2S -0.17555 0.03849 -0.12970 -0.00326 0.00947 113 2PX -0.00458 -0.00307 0.00249 0.06054 0.01858 114 2PY -0.11726 0.05091 -0.08671 0.05278 -0.13765 115 2PZ 0.01009 0.13734 -0.07546 0.09615 -0.04486 116 3S -0.15674 0.04443 -0.12465 0.01962 -0.00487 117 3PX -0.00212 -0.00496 0.00370 0.03123 0.01080 118 3PY -0.03673 0.01670 -0.03395 0.01207 -0.03789 119 3PZ -0.00058 0.04051 -0.02937 0.02058 -0.00869 120 4XX 0.00730 -0.00193 0.00425 0.00074 -0.00068 121 4YY 0.00883 0.00250 0.00707 -0.00022 0.00069 122 4ZZ -0.00354 -0.00183 0.00116 -0.00033 -0.00328 123 4XY -0.00033 0.00027 0.00011 -0.00153 0.00013 124 4XZ -0.00016 0.00130 -0.00130 -0.00403 -0.00139 125 4YZ 0.00058 -0.00258 -0.00787 -0.00118 0.00269 126 12 C 1S 0.03007 -0.00557 -0.05723 0.01147 0.01579 127 2S -0.06286 0.01358 0.12312 -0.01614 -0.03730 128 2PX -0.04709 -0.01201 0.04383 0.08425 0.05382 129 2PY -0.00372 0.13668 0.04371 0.07343 -0.11258 130 2PZ -0.13682 -0.03586 -0.08541 -0.02336 -0.06505 131 3S -0.06427 0.00610 0.12521 -0.06277 -0.02971 132 3PX -0.01334 0.00530 0.01351 0.02021 0.03585 133 3PY -0.00176 0.06796 0.02919 0.05477 -0.06478 134 3PZ -0.04124 -0.01033 -0.03640 -0.00088 -0.02176 135 4XX 0.00880 -0.00119 -0.00478 0.00401 0.00074 136 4YY -0.00073 -0.00179 0.00338 -0.00065 -0.00135 137 4ZZ -0.00469 0.00408 -0.00763 0.00074 0.00094 138 4XY 0.00159 0.00178 -0.00107 -0.00396 0.00090 139 4XZ 0.00106 -0.00146 -0.00277 0.00079 -0.00110 140 4YZ 0.00513 0.00148 0.00321 0.00230 -0.00109 141 13 C 1S -0.07806 0.00214 0.04023 -0.00913 -0.00239 142 2S 0.15759 -0.00573 -0.08392 0.01947 0.00335 143 2PX -0.01842 -0.01430 0.08756 -0.07415 0.06557 144 2PY 0.07594 0.06297 -0.03720 0.02114 -0.07666 145 2PZ -0.03350 -0.04498 0.01034 -0.09020 -0.06699 146 3S 0.16058 0.00349 -0.08997 0.02551 0.01242 147 3PX -0.00386 0.00210 0.03289 -0.02516 0.02749 148 3PY 0.02336 0.02225 -0.01707 0.00809 -0.02669 149 3PZ -0.01085 -0.01431 0.00290 -0.03661 -0.02445 150 4XX -0.00165 -0.00018 0.00455 -0.00202 -0.00166 151 4YY -0.00980 -0.00061 0.00565 0.00084 0.00061 152 4ZZ -0.00125 0.00216 -0.00236 0.00202 -0.00124 153 4XY -0.00135 0.00325 0.00615 0.00133 -0.00212 154 4XZ -0.00278 -0.00197 0.00329 -0.00354 0.00172 155 4YZ -0.00232 0.00138 0.00090 0.00038 -0.00196 156 14 C 1S 0.07805 0.00213 -0.04024 -0.00910 -0.00239 157 2S -0.15758 -0.00572 0.08394 0.01939 0.00333 158 2PX 0.01841 -0.01431 -0.08763 -0.07407 0.06559 159 2PY 0.07595 -0.06297 -0.03720 -0.02110 0.07667 160 2PZ 0.03348 -0.04498 -0.01043 -0.09019 -0.06698 161 3S -0.16056 0.00351 0.09000 0.02542 0.01241 162 3PX 0.00386 0.00210 -0.03291 -0.02513 0.02749 163 3PY 0.02337 -0.02225 -0.01707 -0.00807 0.02670 164 3PZ 0.01085 -0.01431 -0.00293 -0.03661 -0.02444 165 4XX 0.00165 -0.00018 -0.00455 -0.00201 -0.00166 166 4YY 0.00980 -0.00061 -0.00565 0.00084 0.00061 167 4ZZ 0.00125 0.00216 0.00236 0.00202 -0.00124 168 4XY -0.00135 -0.00325 0.00615 -0.00134 0.00212 169 4XZ 0.00277 -0.00197 -0.00330 -0.00354 0.00172 170 4YZ -0.00232 -0.00138 0.00090 -0.00038 0.00196 171 15 C 1S -0.03004 -0.00557 0.05725 0.01142 0.01578 172 2S 0.06281 0.01358 -0.12315 -0.01603 -0.03727 173 2PX 0.04709 -0.01201 -0.04374 0.08428 0.05383 174 2PY -0.00371 -0.13666 0.04368 -0.07348 0.11257 175 2PZ 0.13681 -0.03586 0.08538 -0.02344 -0.06505 176 3S 0.06422 0.00610 -0.12527 -0.06265 -0.02969 177 3PX 0.01334 0.00529 -0.01349 0.02021 0.03585 178 3PY -0.00176 -0.06796 0.02916 -0.05480 0.06477 179 3PZ 0.04124 -0.01034 0.03640 -0.00091 -0.02177 180 4XX -0.00880 -0.00119 0.00479 0.00400 0.00074 181 4YY 0.00073 -0.00179 -0.00338 -0.00064 -0.00135 182 4ZZ 0.00469 0.00408 0.00763 0.00074 0.00094 183 4XY 0.00159 -0.00178 -0.00107 0.00396 -0.00090 184 4XZ -0.00106 -0.00146 0.00277 0.00079 -0.00110 185 4YZ 0.00513 -0.00148 0.00320 -0.00231 0.00109 186 16 H 1S -0.02877 0.07438 0.07681 0.02988 -0.07776 187 2S -0.01285 0.03986 0.03820 0.01327 -0.04052 188 3PX -0.00076 -0.00038 0.00055 0.00171 0.00158 189 3PY 0.00210 -0.00314 -0.00419 -0.00089 0.00310 190 3PZ -0.00234 -0.00090 -0.00165 -0.00042 -0.00157 191 17 H 1S -0.10030 0.08835 -0.12316 0.05952 -0.05741 192 2S -0.04881 0.05681 -0.07771 0.04755 -0.04646 193 3PX 0.00045 -0.00047 0.00062 0.00076 0.00067 194 3PY 0.00270 -0.00292 0.00325 -0.00180 -0.00030 195 3PZ 0.00675 -0.00336 0.00591 -0.00217 0.00262 196 18 H 1S 0.10032 0.08835 0.12320 0.05942 -0.05744 197 2S 0.04881 0.05681 0.07774 0.04748 -0.04648 198 3PX -0.00045 -0.00047 -0.00062 0.00076 0.00067 199 3PY 0.00270 0.00292 0.00326 0.00180 0.00029 200 3PZ -0.00675 -0.00336 -0.00591 -0.00217 0.00262 201 19 H 1S 0.02874 0.07437 -0.07681 0.02995 -0.07775 202 2S 0.01284 0.03985 -0.03820 0.01330 -0.04052 203 3PX 0.00076 -0.00038 -0.00055 0.00171 0.00158 204 3PY 0.00209 0.00314 -0.00419 0.00089 -0.00309 205 3PZ 0.00234 -0.00090 0.00165 -0.00042 -0.00157 206 20 H 1S -0.07359 0.00455 0.07956 0.02072 -0.06160 207 2S -0.03328 0.00683 0.05027 0.01508 -0.04710 208 3PX -0.00423 0.00010 0.00313 -0.00030 -0.00217 209 3PY -0.00101 -0.00100 0.00108 0.00019 -0.00008 210 3PZ 0.00371 -0.00073 -0.00267 -0.00227 0.00037 211 21 H 1S -0.09083 0.03440 0.05255 0.06023 0.02022 212 2S -0.04406 0.02710 0.03071 0.03968 0.01507 213 3PX -0.00050 0.00051 -0.00143 -0.00097 0.00136 214 3PY -0.00114 -0.00022 0.00083 0.00122 0.00203 215 3PZ -0.00616 0.00115 0.00319 0.00213 -0.00007 216 22 H 1S 0.07360 0.00454 -0.07954 0.02079 -0.06159 217 2S 0.03328 0.00682 -0.05026 0.01513 -0.04709 218 3PX 0.00423 0.00010 -0.00313 -0.00030 -0.00217 219 3PY -0.00101 0.00100 0.00108 -0.00019 0.00008 220 3PZ -0.00371 -0.00073 0.00267 -0.00227 0.00037 221 23 H 1S 0.09084 0.03439 -0.05250 0.06027 0.02023 222 2S 0.04407 0.02710 -0.03068 0.03971 0.01508 223 3PX 0.00050 0.00051 0.00143 -0.00097 0.00136 224 3PY -0.00114 0.00022 0.00083 -0.00122 -0.00203 225 3PZ 0.00616 0.00115 -0.00319 0.00213 -0.00007 26 27 28 29 30 O O O O O Eigenvalues -- -0.46304 -0.43756 -0.42499 -0.40961 -0.39962 1 1 C 1S -0.01822 -0.03761 -0.01241 0.01061 -0.02531 2 2S 0.04075 0.07886 0.02672 -0.02583 0.05252 3 2PX 0.09114 -0.13058 0.02289 0.05234 -0.07079 4 2PY -0.03175 -0.03324 0.01660 -0.05149 0.00751 5 2PZ -0.04545 -0.16748 0.13721 -0.09286 0.17380 6 3S 0.05029 0.11275 0.03961 -0.03810 0.11096 7 3PX 0.04164 -0.06084 0.02336 0.03084 -0.04480 8 3PY -0.01718 0.00309 0.00564 -0.01104 0.04673 9 3PZ -0.01470 -0.06002 0.06512 -0.02366 0.06389 10 4XX -0.00440 -0.01128 -0.00041 -0.00072 0.00197 11 4YY 0.00065 -0.00442 0.00105 -0.00300 -0.00797 12 4ZZ 0.00225 0.00673 -0.00377 0.00506 0.00174 13 4XY -0.00463 0.00959 -0.00105 0.00491 0.00206 14 4XZ 0.00134 -0.00542 -0.00440 0.00303 -0.00067 15 4YZ -0.00141 0.01212 -0.00113 0.00042 -0.00689 16 2 O 1S 0.01052 0.01213 0.01385 0.01272 0.01256 17 2S -0.02345 -0.02904 -0.02881 -0.02384 -0.02884 18 2PX -0.10461 0.19498 -0.03073 -0.00838 -0.08944 19 2PY -0.08664 0.05370 -0.00895 0.07536 0.06121 20 2PZ -0.04116 0.04997 -0.09622 -0.00506 0.13810 21 3S -0.05033 -0.04960 -0.07113 -0.06437 -0.04173 22 3PX -0.05108 0.10150 -0.00838 -0.00377 -0.06454 23 3PY -0.04905 0.02579 -0.00642 0.04477 0.03747 24 3PZ -0.01763 0.01767 -0.05697 -0.00402 0.08902 25 4XX 0.00625 -0.00285 0.00908 -0.00289 0.00398 26 4YY -0.00637 0.00197 0.00013 0.00669 0.00088 27 4ZZ 0.00468 0.00332 -0.00330 0.00325 -0.00273 28 4XY -0.00178 0.00654 0.00134 -0.00120 -0.00530 29 4XZ 0.00373 0.00377 -0.00070 0.00100 -0.00515 30 4YZ -0.00017 0.00206 -0.00710 0.00104 0.00544 31 3 C 1S -0.02302 0.00000 -0.00545 -0.01058 0.00000 32 2S 0.04831 0.00000 0.01230 0.02596 0.00001 33 2PX 0.12778 0.00001 0.26075 -0.11241 0.00006 34 2PY -0.00002 -0.16754 0.00002 -0.00001 -0.04121 35 2PZ 0.19305 -0.00003 -0.15286 0.02835 0.00000 36 3S 0.06136 0.00000 0.01037 0.02939 0.00001 37 3PX 0.04499 0.00001 0.09440 -0.04137 0.00002 38 3PY -0.00001 -0.06977 0.00001 0.00000 -0.00789 39 3PZ 0.06890 -0.00001 -0.05859 0.01156 0.00000 40 4XX 0.00396 0.00000 0.01522 -0.00362 0.00001 41 4YY -0.01695 0.00000 -0.01146 -0.00115 -0.00001 42 4ZZ 0.00756 0.00000 -0.00357 0.00382 0.00000 43 4XY 0.00000 0.00343 0.00000 0.00000 0.00939 44 4XZ -0.00787 0.00000 -0.00439 0.00428 0.00000 45 4YZ 0.00000 0.01024 0.00000 0.00000 -0.00437 46 4 C 1S -0.01821 0.03761 -0.01242 0.01062 0.02531 47 2S 0.04074 -0.07886 0.02674 -0.02585 -0.05252 48 2PX 0.09116 0.13057 0.02285 0.05238 0.07087 49 2PY 0.03175 -0.03326 -0.01661 0.05150 0.00750 50 2PZ -0.04543 0.16750 0.13722 -0.09291 -0.17373 51 3S 0.05027 -0.11275 0.03964 -0.03815 -0.11096 52 3PX 0.04165 0.06084 0.02335 0.03086 0.04483 53 3PY 0.01718 0.00309 -0.00566 0.01106 0.04673 54 3PZ -0.01469 0.06003 0.06512 -0.02368 -0.06386 55 4XX -0.00440 0.01128 -0.00041 -0.00072 -0.00196 56 4YY 0.00066 0.00442 0.00105 -0.00299 0.00797 57 4ZZ 0.00225 -0.00672 -0.00377 0.00506 -0.00174 58 4XY 0.00463 0.00959 0.00105 -0.00491 0.00206 59 4XZ 0.00134 0.00542 -0.00440 0.00303 0.00067 60 4YZ 0.00142 0.01212 0.00113 -0.00042 -0.00688 61 5 H 1S 0.12156 -0.00001 -0.09187 0.03602 0.00001 62 2S 0.08459 -0.00001 -0.07392 0.02036 0.00000 63 3PX 0.00286 0.00000 0.00330 -0.00141 0.00000 64 3PY 0.00000 -0.00205 0.00000 0.00000 -0.00142 65 3PZ -0.00414 0.00000 0.00336 -0.00128 0.00000 66 6 H 1S 0.06871 0.00001 0.18350 -0.05949 0.00005 67 2S 0.04761 0.00001 0.15023 -0.05580 0.00004 68 3PX -0.00171 0.00000 -0.00541 0.00150 0.00000 69 3PY 0.00000 -0.00249 0.00000 0.00000 0.00029 70 3PZ 0.00413 0.00000 -0.00004 -0.00025 0.00000 71 7 O 1S 0.01052 -0.01212 0.01385 0.01271 -0.01255 72 2S -0.02344 0.02904 -0.02882 -0.02383 0.02881 73 2PX -0.10463 -0.19496 -0.03071 -0.00836 0.08935 74 2PY 0.08665 0.05370 0.00894 -0.07533 0.06121 75 2PZ -0.04116 -0.04998 -0.09619 -0.00512 -0.13816 76 3S -0.05033 0.04960 -0.07115 -0.06435 0.04169 77 3PX -0.05109 -0.10149 -0.00838 -0.00375 0.06449 78 3PY 0.04906 0.02579 0.00642 -0.04475 0.03747 79 3PZ -0.01763 -0.01767 -0.05695 -0.00405 -0.08906 80 4XX 0.00625 0.00286 0.00908 -0.00289 -0.00398 81 4YY -0.00637 -0.00197 0.00013 0.00669 -0.00088 82 4ZZ 0.00468 -0.00332 -0.00330 0.00325 0.00273 83 4XY 0.00178 0.00654 -0.00134 0.00120 -0.00529 84 4XZ 0.00373 -0.00377 -0.00070 0.00101 0.00515 85 4YZ 0.00017 0.00206 0.00710 -0.00104 0.00544 86 8 H 1S 0.04087 -0.15002 -0.06860 0.05646 0.07111 87 2S 0.02381 -0.11653 -0.05261 0.06469 0.06951 88 3PX 0.00228 0.00138 0.00004 0.00017 0.00155 89 3PY -0.00079 0.00172 0.00153 -0.00059 -0.00121 90 3PZ 0.00157 -0.00542 -0.00133 0.00115 0.00120 91 9 H 1S 0.04088 0.15001 -0.06861 0.05644 -0.07116 92 2S 0.02382 0.11652 -0.05261 0.06467 -0.06956 93 3PX 0.00228 -0.00138 0.00004 0.00017 -0.00155 94 3PY 0.00079 0.00172 -0.00153 0.00059 -0.00121 95 3PZ 0.00157 0.00542 -0.00133 0.00115 -0.00120 96 10 C 1S 0.00430 -0.03389 -0.00417 -0.01838 -0.01513 97 2S -0.01118 0.06906 0.01204 0.03961 0.02752 98 2PX -0.03349 0.01022 0.06799 -0.00917 0.01936 99 2PY -0.00343 -0.04590 -0.00957 0.24471 0.00174 100 2PZ -0.08948 0.09879 -0.07286 -0.14185 -0.07020 101 3S -0.00219 0.10392 0.00786 0.05981 0.10598 102 3PX -0.01652 0.00065 0.03131 -0.00067 0.01627 103 3PY -0.00089 -0.01630 -0.00654 0.06671 0.04407 104 3PZ -0.03346 0.01194 -0.02565 -0.05763 -0.03396 105 4XX 0.00180 -0.00322 -0.00146 -0.00163 -0.00061 106 4YY -0.00111 -0.00380 0.00075 0.00660 -0.00794 107 4ZZ -0.00084 0.00108 0.00085 -0.01022 0.00516 108 4XY -0.00088 -0.00099 0.00201 0.00077 -0.00158 109 4XZ 0.00195 0.00012 -0.00551 -0.00067 -0.00263 110 4YZ 0.00034 -0.00968 0.00040 0.00241 0.00150 111 11 C 1S 0.00431 0.03389 -0.00418 -0.01837 0.01514 112 2S -0.01119 -0.06906 0.01206 0.03960 -0.02753 113 2PX -0.03349 -0.01021 0.06799 -0.00919 -0.01936 114 2PY 0.00343 -0.04586 0.00958 -0.24470 0.00188 115 2PZ -0.08948 -0.09880 -0.07285 -0.14184 0.07022 116 3S -0.00222 -0.10393 0.00789 0.05976 -0.10600 117 3PX -0.01652 -0.00065 0.03131 -0.00068 -0.01627 118 3PY 0.00089 -0.01629 0.00653 -0.06669 0.04412 119 3PZ -0.03346 -0.01194 -0.02566 -0.05762 0.03397 120 4XX 0.00180 0.00322 -0.00146 -0.00163 0.00061 121 4YY -0.00110 0.00380 0.00075 0.00661 0.00794 122 4ZZ -0.00084 -0.00108 0.00085 -0.01023 -0.00515 123 4XY 0.00088 -0.00099 -0.00200 -0.00077 -0.00158 124 4XZ 0.00195 -0.00012 -0.00551 -0.00067 0.00263 125 4YZ -0.00034 -0.00968 -0.00040 -0.00241 0.00150 126 12 C 1S 0.00817 -0.02660 0.00058 -0.00203 0.00337 127 2S -0.01592 0.05435 -0.00242 0.00595 -0.01565 128 2PX -0.02269 -0.02715 0.14925 -0.02754 -0.09894 129 2PY -0.00441 0.06657 0.01639 0.07428 0.25447 130 2PZ 0.09262 0.06852 0.06626 0.02429 0.02042 131 3S -0.02485 0.09422 0.01156 -0.00631 0.00078 132 3PX -0.00842 -0.00434 0.04978 -0.02148 -0.05268 133 3PY -0.00037 0.01077 0.00005 0.03989 0.06558 134 3PZ 0.03395 0.04250 0.01908 -0.02196 0.00172 135 4XX 0.00427 0.00107 -0.00010 -0.00245 -0.00845 136 4YY -0.00026 0.00467 0.00058 0.00420 0.01164 137 4ZZ -0.00207 -0.00995 0.00002 0.00027 -0.00494 138 4XY 0.00196 0.00056 -0.00784 -0.00178 0.00379 139 4XZ -0.00377 0.00257 -0.00012 0.00208 0.00057 140 4YZ -0.00513 -0.00225 -0.00301 -0.01013 -0.00004 141 13 C 1S -0.00154 0.00247 0.00205 0.01186 0.01860 142 2S 0.00354 -0.00449 -0.00230 -0.02632 -0.03467 143 2PX -0.12943 -0.02141 -0.14083 -0.03673 -0.01875 144 2PY -0.00827 0.00463 0.01131 0.16659 0.00658 145 2PZ 0.18512 0.06485 -0.11709 -0.09732 0.03250 146 3S 0.00350 -0.01293 -0.02239 -0.04540 -0.09777 147 3PX -0.05622 -0.01562 -0.07017 -0.02332 -0.01039 148 3PY -0.00322 0.01552 0.00292 0.06678 0.02836 149 3PZ 0.08236 0.02995 -0.05736 -0.03315 0.01048 150 4XX 0.00260 0.00026 -0.00304 -0.00186 -0.00297 151 4YY 0.00030 0.00176 0.00006 -0.00508 0.00642 152 4ZZ -0.00313 -0.00099 0.00502 0.00894 -0.00126 153 4XY -0.00073 -0.00024 0.00017 0.00211 0.00259 154 4XZ -0.00354 0.00113 -0.00355 0.00023 -0.00124 155 4YZ 0.00073 0.00470 -0.00016 0.00020 0.00398 156 14 C 1S -0.00154 -0.00247 0.00205 0.01185 -0.01861 157 2S 0.00354 0.00449 -0.00231 -0.02631 0.03469 158 2PX -0.12943 0.02141 -0.14082 -0.03674 0.01884 159 2PY 0.00828 0.00465 -0.01130 -0.16658 0.00669 160 2PZ 0.18511 -0.06489 -0.11707 -0.09734 -0.03254 161 3S 0.00351 0.01293 -0.02241 -0.04536 0.09780 162 3PX -0.05622 0.01562 -0.07017 -0.02332 0.01043 163 3PY 0.00323 0.01552 -0.00292 -0.06676 0.02840 164 3PZ 0.08235 -0.02997 -0.05736 -0.03316 -0.01050 165 4XX 0.00260 -0.00026 -0.00304 -0.00186 0.00296 166 4YY 0.00030 -0.00176 0.00007 -0.00508 -0.00642 167 4ZZ -0.00313 0.00100 0.00502 0.00894 0.00126 168 4XY 0.00073 -0.00024 -0.00017 -0.00210 0.00259 169 4XZ -0.00354 -0.00113 -0.00355 0.00023 0.00125 170 4YZ -0.00073 0.00470 0.00016 -0.00020 0.00398 171 15 C 1S 0.00817 0.02660 0.00057 -0.00203 -0.00337 172 2S -0.01592 -0.05435 -0.00241 0.00595 0.01565 173 2PX -0.02269 0.02718 0.14922 -0.02750 0.09893 174 2PY 0.00443 0.06657 -0.01646 -0.07417 0.25449 175 2PZ 0.09262 -0.06850 0.06627 0.02428 -0.02037 176 3S -0.02487 -0.09421 0.01157 -0.00632 -0.00076 177 3PX -0.00842 0.00435 0.04977 -0.02146 0.05268 178 3PY 0.00037 0.01078 -0.00007 -0.03986 0.06560 179 3PZ 0.03395 -0.04249 0.01909 -0.02196 -0.00169 180 4XX 0.00427 -0.00107 -0.00010 -0.00244 0.00845 181 4YY -0.00026 -0.00467 0.00058 0.00419 -0.01164 182 4ZZ -0.00207 0.00995 0.00002 0.00028 0.00494 183 4XY -0.00196 0.00056 0.00784 0.00178 0.00378 184 4XZ -0.00377 -0.00257 -0.00012 0.00208 -0.00057 185 4YZ 0.00513 -0.00225 0.00301 0.01013 -0.00005 186 16 H 1S -0.00871 0.06957 0.01181 0.05085 0.16374 187 2S -0.00384 0.05521 0.01065 0.03655 0.16075 188 3PX -0.00010 -0.00057 0.00254 -0.00096 -0.00202 189 3PY 0.00040 -0.00302 -0.00051 -0.00138 -0.00467 190 3PZ 0.00142 0.00063 0.00118 -0.00055 0.00009 191 17 H 1S -0.04697 -0.10595 -0.02566 -0.14245 0.02082 192 2S -0.03342 -0.08704 -0.02423 -0.13248 0.01634 193 3PX -0.00032 0.00020 0.00143 0.00041 -0.00042 194 3PY 0.00191 0.00279 0.00139 0.00049 -0.00064 195 3PZ 0.00104 0.00338 0.00016 0.00471 -0.00011 196 18 H 1S -0.04695 0.10596 -0.02567 -0.14246 -0.02076 197 2S -0.03341 0.08705 -0.02424 -0.13248 -0.01629 198 3PX -0.00032 -0.00019 0.00143 0.00041 0.00042 199 3PY -0.00191 0.00279 -0.00139 -0.00049 -0.00064 200 3PZ 0.00103 -0.00338 0.00016 0.00471 0.00010 201 19 H 1S -0.00873 -0.06957 0.01185 0.05078 -0.16376 202 2S -0.00386 -0.05521 0.01069 0.03648 -0.16077 203 3PX -0.00010 0.00057 0.00254 -0.00096 0.00202 204 3PY -0.00040 -0.00302 0.00051 0.00137 -0.00467 205 3PZ 0.00142 -0.00063 0.00118 -0.00055 -0.00009 206 20 H 1S 0.11204 -0.02736 0.03329 0.01130 -0.00256 207 2S 0.08159 -0.01708 0.02698 0.00459 -0.00802 208 3PX 0.00310 -0.00106 -0.00096 0.00010 -0.00038 209 3PY 0.00314 -0.00028 0.00070 -0.00304 0.00011 210 3PZ 0.00011 -0.00044 -0.00323 -0.00230 -0.00099 211 21 H 1S -0.09600 0.04185 0.07181 0.08836 0.03525 212 2S -0.07092 0.03854 0.05649 0.09110 0.02551 213 3PX -0.00287 0.00122 -0.00258 0.00007 -0.00002 214 3PY -0.00243 0.00029 0.00170 -0.00089 0.00061 215 3PZ -0.00200 0.00093 0.00176 0.00256 0.00133 216 22 H 1S 0.11204 0.02735 0.03330 0.01129 0.00249 217 2S 0.08159 0.01706 0.02698 0.00459 0.00796 218 3PX 0.00310 0.00106 -0.00096 0.00010 0.00038 219 3PY -0.00314 -0.00028 -0.00070 0.00304 0.00011 220 3PZ 0.00011 0.00044 -0.00323 -0.00230 0.00099 221 23 H 1S -0.09600 -0.04182 0.07182 0.08835 -0.03525 222 2S -0.07093 -0.03852 0.05650 0.09109 -0.02552 223 3PX -0.00287 -0.00122 -0.00258 0.00007 0.00002 224 3PY 0.00243 0.00029 -0.00170 0.00089 0.00061 225 3PZ -0.00200 -0.00093 0.00176 0.00256 -0.00133 31 32 33 34 35 O O O O O Eigenvalues -- -0.39235 -0.38012 -0.37732 -0.34887 -0.34464 1 1 C 1S 0.01249 0.00831 0.00813 0.00680 0.03330 2 2S -0.02263 -0.00986 -0.02087 -0.01500 -0.06934 3 2PX 0.20120 -0.01607 -0.03056 0.00852 0.01049 4 2PY 0.00446 -0.01367 0.00901 -0.21680 0.02880 5 2PZ -0.00493 0.11035 -0.13858 -0.00961 0.01557 6 3S -0.05298 -0.07685 -0.02775 -0.04075 -0.13009 7 3PX 0.07892 -0.01639 -0.01049 0.01113 0.01834 8 3PY 0.00852 -0.02375 0.01274 -0.08470 0.00257 9 3PZ -0.01458 0.02842 -0.05912 -0.00468 -0.01325 10 4XX 0.01122 -0.00298 -0.01054 0.00425 0.00959 11 4YY -0.00257 0.00459 -0.00039 -0.00900 0.00318 12 4ZZ -0.00486 -0.00136 0.01187 0.00549 -0.00681 13 4XY -0.00142 0.00286 -0.00072 0.00696 -0.00642 14 4XZ 0.00569 0.00399 -0.00279 0.00187 -0.00265 15 4YZ -0.00061 -0.00864 0.00018 0.00049 -0.00156 16 2 O 1S 0.01990 0.00334 -0.01064 0.02922 -0.02910 17 2S -0.04594 -0.01113 0.02202 -0.05768 0.06004 18 2PX -0.17088 -0.07261 0.11301 -0.05184 0.02812 19 2PY 0.03879 -0.01421 -0.02361 0.15858 -0.16319 20 2PZ -0.13636 0.11482 0.04903 -0.01717 -0.13580 21 3S -0.07714 0.00241 0.04870 -0.14339 0.13590 22 3PX -0.10172 -0.05772 0.06427 -0.03735 0.02398 23 3PY 0.03662 -0.00739 -0.02421 0.10200 -0.10411 24 3PZ -0.08450 0.07750 0.03192 -0.01414 -0.09164 25 4XX 0.00196 0.00249 -0.00591 0.00230 -0.00312 26 4YY 0.00208 -0.00224 -0.00227 0.01177 -0.00772 27 4ZZ -0.00047 -0.00251 0.00381 0.00040 -0.00220 28 4XY -0.00778 -0.00251 0.00425 0.00074 0.00348 29 4XZ 0.00360 -0.00439 0.00049 -0.00085 0.00092 30 4YZ -0.00533 0.00399 0.00248 0.00116 -0.00531 31 3 C 1S -0.01863 0.00000 0.00744 -0.02652 0.00001 32 2S 0.03845 0.00000 -0.01642 0.06575 -0.00003 33 2PX 0.10422 0.00003 -0.12194 -0.07429 0.00002 34 2PY 0.00001 -0.00193 0.00000 0.00006 0.14601 35 2PZ 0.11565 0.00000 0.02449 -0.09984 0.00004 36 3S 0.04338 0.00000 -0.00999 0.07484 -0.00003 37 3PX 0.04101 0.00001 -0.04331 -0.04035 0.00001 38 3PY 0.00000 -0.00600 0.00000 0.00002 0.04109 39 3PZ 0.04243 0.00000 0.00328 -0.04245 0.00002 40 4XX 0.01082 0.00000 -0.01265 0.00298 0.00000 41 4YY -0.02538 0.00000 0.01348 -0.00566 0.00000 42 4ZZ 0.01106 0.00000 0.00041 -0.00084 0.00000 43 4XY 0.00000 0.00466 0.00000 0.00000 -0.01329 44 4XZ 0.00029 0.00000 0.00074 0.00569 0.00000 45 4YZ 0.00000 -0.00643 0.00000 0.00000 -0.00213 46 4 C 1S 0.01247 -0.00832 0.00812 0.00677 -0.03331 47 2S -0.02259 0.00988 -0.02087 -0.01494 0.06936 48 2PX 0.20115 0.01607 -0.03056 0.00850 -0.01051 49 2PY -0.00447 -0.01369 -0.00900 0.21683 0.02863 50 2PZ -0.00485 -0.11029 -0.13864 -0.00960 -0.01558 51 3S -0.05290 0.07688 -0.02771 -0.04064 0.13013 52 3PX 0.07889 0.01639 -0.01049 0.01112 -0.01835 53 3PY -0.00855 -0.02375 -0.01275 0.08470 0.00250 54 3PZ -0.01455 -0.02840 -0.05914 -0.00466 0.01325 55 4XX 0.01122 0.00298 -0.01054 0.00424 -0.00959 56 4YY -0.00258 -0.00459 -0.00039 -0.00900 -0.00318 57 4ZZ -0.00486 0.00136 0.01188 0.00549 0.00681 58 4XY 0.00142 0.00286 0.00072 -0.00696 -0.00642 59 4XZ 0.00568 -0.00399 -0.00280 0.00187 0.00265 60 4YZ 0.00061 -0.00864 -0.00019 -0.00049 -0.00156 61 5 H 1S 0.09062 0.00000 0.01343 -0.02575 0.00001 62 2S 0.06928 0.00000 0.01994 -0.03472 0.00001 63 3PX 0.00297 0.00000 -0.00238 -0.00123 0.00000 64 3PY 0.00000 -0.00090 0.00000 0.00000 0.00294 65 3PZ -0.00254 0.00000 -0.00059 0.00022 0.00000 66 6 H 1S 0.07338 0.00002 -0.09628 0.00338 -0.00001 67 2S 0.05642 0.00002 -0.08717 -0.00689 0.00000 68 3PX -0.00143 0.00000 0.00241 -0.00112 0.00000 69 3PY 0.00000 0.00070 0.00000 0.00000 0.00130 70 3PZ 0.00314 0.00000 -0.00090 -0.00138 0.00000 71 7 O 1S 0.01991 -0.00334 -0.01064 0.02924 0.02908 72 2S -0.04596 0.01113 0.02202 -0.05772 -0.06000 73 2PX -0.17092 0.07258 0.11305 -0.05185 -0.02806 74 2PY -0.03882 -0.01418 0.02359 -0.15868 -0.16308 75 2PZ -0.13628 -0.11484 0.04898 -0.01708 0.13580 76 3S -0.07717 -0.00240 0.04869 -0.14349 -0.13579 77 3PX -0.10175 0.05770 0.06430 -0.03736 -0.02394 78 3PY -0.03664 -0.00737 0.02420 -0.10206 -0.10404 79 3PZ -0.08445 -0.07751 0.03189 -0.01407 0.09164 80 4XX 0.00197 -0.00249 -0.00591 0.00230 0.00312 81 4YY 0.00208 0.00224 -0.00227 0.01177 0.00771 82 4ZZ -0.00047 0.00251 0.00381 0.00040 0.00220 83 4XY 0.00778 -0.00251 -0.00426 -0.00074 0.00348 84 4XZ 0.00359 0.00439 0.00049 -0.00085 -0.00092 85 4YZ 0.00533 0.00399 -0.00248 -0.00117 -0.00531 86 8 H 1S -0.02371 0.06704 0.08166 0.05356 0.05996 87 2S -0.01885 0.05983 0.08563 0.04945 0.04438 88 3PX 0.00280 0.00157 0.00021 -0.00014 0.00011 89 3PY 0.00037 -0.00148 -0.00258 0.00293 -0.00088 90 3PZ -0.00120 0.00162 0.00073 0.00257 0.00235 91 9 H 1S -0.02370 -0.06707 0.08162 0.05352 -0.05999 92 2S -0.01883 -0.05987 0.08560 0.04942 -0.04441 93 3PX 0.00280 -0.00157 0.00021 -0.00014 -0.00011 94 3PY -0.00037 -0.00148 0.00258 -0.00293 -0.00088 95 3PZ -0.00120 -0.00162 0.00073 0.00257 -0.00235 96 10 C 1S -0.00086 0.00552 -0.00739 -0.00116 -0.00749 97 2S 0.00372 -0.01622 0.01615 0.00207 0.01680 98 2PX -0.05038 0.04711 0.02069 0.04115 -0.01702 99 2PY -0.07849 -0.00803 -0.20732 0.09698 -0.00498 100 2PZ -0.04250 0.13703 -0.16378 0.02071 0.00201 101 3S 0.00113 -0.02615 0.03806 0.00859 0.02969 102 3PX -0.02488 0.03013 0.01348 0.01920 -0.01277 103 3PY -0.02541 -0.02154 -0.07686 0.03254 0.00245 104 3PZ -0.01668 0.03144 -0.07322 0.00696 -0.00405 105 4XX -0.00003 -0.00088 -0.00166 -0.00009 -0.00112 106 4YY -0.00104 0.00483 -0.00343 0.00324 -0.00203 107 4ZZ 0.00255 -0.00352 0.00637 -0.00426 0.00274 108 4XY -0.00110 -0.00325 0.00068 0.00003 0.00138 109 4XZ 0.00370 -0.00462 -0.00054 -0.00179 0.00280 110 4YZ 0.00000 -0.00863 -0.00089 0.00210 -0.00149 111 11 C 1S -0.00087 -0.00552 -0.00739 -0.00116 0.00749 112 2S 0.00373 0.01622 0.01617 0.00206 -0.01680 113 2PX -0.05037 -0.04711 0.02068 0.04115 0.01698 114 2PY 0.07849 -0.00813 0.20732 -0.09699 -0.00490 115 2PZ -0.04256 -0.13696 -0.16383 0.02070 -0.00203 116 3S 0.00118 0.02613 0.03808 0.00858 -0.02970 117 3PX -0.02487 -0.03013 0.01347 0.01920 0.01275 118 3PY 0.02538 -0.02158 0.07685 -0.03254 0.00248 119 3PZ -0.01670 -0.03141 -0.07323 0.00695 0.00404 120 4XX -0.00003 0.00088 -0.00166 -0.00009 0.00112 121 4YY -0.00104 -0.00483 -0.00343 0.00324 0.00202 122 4ZZ 0.00255 0.00352 0.00637 -0.00426 -0.00273 123 4XY 0.00110 -0.00325 -0.00068 -0.00003 0.00138 124 4XZ 0.00370 0.00462 -0.00054 -0.00179 -0.00280 125 4YZ 0.00000 -0.00863 0.00089 -0.00211 -0.00149 126 12 C 1S -0.00545 -0.02085 0.00244 -0.00299 0.01794 127 2S 0.01144 0.05047 -0.00286 0.00500 -0.04069 128 2PX -0.11400 -0.13727 0.07091 0.10946 0.11107 129 2PY -0.00685 -0.17097 -0.03087 0.08090 0.08065 130 2PZ 0.07427 0.07806 0.21168 -0.03795 0.05072 131 3S 0.02308 0.06630 -0.01249 0.02014 -0.06005 132 3PX -0.04102 -0.07906 0.03681 0.05350 0.02822 133 3PY -0.00349 -0.05324 -0.00118 0.04018 0.03081 134 3PZ 0.03138 0.04500 0.09266 -0.03762 0.03772 135 4XX -0.00333 0.00189 -0.00883 -0.00149 0.00319 136 4YY 0.00014 -0.00657 -0.00158 0.00568 0.00284 137 4ZZ 0.00229 0.00297 0.01035 -0.00337 -0.00384 138 4XY 0.00646 0.00409 -0.00037 0.00599 -0.00292 139 4XZ 0.00579 -0.00079 0.00015 -0.00471 -0.00689 140 4YZ -0.00082 -0.00346 -0.00357 -0.00050 -0.00181 141 13 C 1S -0.00973 -0.00262 0.00473 -0.01155 0.00575 142 2S 0.02080 0.00370 -0.01015 0.02873 -0.00887 143 2PX 0.17314 0.05234 -0.07790 -0.02343 -0.22937 144 2PY -0.06620 -0.01372 -0.11878 -0.28176 0.00165 145 2PZ -0.09317 0.19960 -0.10202 0.03052 0.12544 146 3S 0.03611 0.03029 -0.01710 0.02979 -0.04955 147 3PX 0.07712 0.02127 -0.03061 -0.01875 -0.11005 148 3PY -0.02631 -0.03102 -0.06096 -0.13448 0.01076 149 3PZ -0.03667 0.08333 -0.04639 0.01756 0.05209 150 4XX -0.00851 0.00637 -0.00650 -0.00402 0.00317 151 4YY 0.00284 -0.00282 0.00241 0.01152 0.00146 152 4ZZ 0.00368 -0.00387 0.00522 -0.00908 -0.00360 153 4XY -0.00001 0.00033 -0.00123 0.00154 -0.01242 154 4XZ 0.00953 0.00351 0.00104 -0.00184 -0.01009 155 4YZ -0.00022 0.01075 0.00015 0.00031 0.00822 156 14 C 1S -0.00972 0.00262 0.00473 -0.01155 -0.00574 157 2S 0.02078 -0.00370 -0.01015 0.02873 0.00885 158 2PX 0.17313 -0.05233 -0.07794 -0.02323 0.22938 159 2PY 0.06618 -0.01379 0.11878 0.28176 0.00142 160 2PZ -0.09316 -0.19955 -0.10209 0.03040 -0.12547 161 3S 0.03606 -0.03029 -0.01711 0.02981 0.04952 162 3PX 0.07712 -0.02126 -0.03063 -0.01865 0.11006 163 3PY 0.02629 -0.03106 0.06095 0.13449 0.01065 164 3PZ -0.03667 -0.08331 -0.04642 0.01751 -0.05210 165 4XX -0.00851 -0.00636 -0.00650 -0.00402 -0.00317 166 4YY 0.00284 0.00282 0.00241 0.01152 -0.00147 167 4ZZ 0.00368 0.00387 0.00522 -0.00907 0.00361 168 4XY 0.00001 0.00033 0.00123 -0.00154 -0.01242 169 4XZ 0.00953 -0.00351 0.00104 -0.00183 0.01009 170 4YZ 0.00022 0.01075 -0.00014 -0.00030 0.00822 171 15 C 1S -0.00544 0.02085 0.00245 -0.00300 -0.01793 172 2S 0.01143 -0.05047 -0.00288 0.00503 0.04069 173 2PX -0.11404 0.13723 0.07099 0.10937 -0.11114 174 2PY 0.00671 -0.17100 0.03076 -0.08087 0.08073 175 2PZ 0.07427 -0.07816 0.21165 -0.03799 -0.05068 176 3S 0.02307 -0.06630 -0.01252 0.02019 0.06003 177 3PX -0.04104 0.07903 0.03684 0.05348 -0.02826 178 3PY 0.00345 -0.05324 0.00115 -0.04016 0.03084 179 3PZ 0.03138 -0.04504 0.09264 -0.03765 -0.03768 180 4XX -0.00334 -0.00188 -0.00883 -0.00149 -0.00319 181 4YY 0.00015 0.00657 -0.00158 0.00568 -0.00284 182 4ZZ 0.00228 -0.00298 0.01035 -0.00337 0.00384 183 4XY -0.00646 0.00410 0.00038 -0.00599 -0.00292 184 4XZ 0.00579 0.00080 0.00015 -0.00470 0.00689 185 4YZ 0.00082 -0.00346 0.00357 0.00049 -0.00181 186 16 H 1S 0.00154 -0.09209 -0.01878 0.06202 0.03827 187 2S -0.00114 -0.10026 -0.01875 0.04801 0.04204 188 3PX -0.00174 -0.00217 0.00158 0.00328 0.00217 189 3PY -0.00020 0.00215 0.00037 -0.00139 -0.00056 190 3PZ 0.00156 0.00133 0.00437 -0.00074 0.00065 191 17 H 1S 0.00672 -0.07762 0.00117 -0.02644 -0.01393 192 2S 0.00856 -0.07904 0.00487 -0.02963 -0.01203 193 3PX -0.00093 -0.00055 0.00054 0.00108 0.00025 194 3PY 0.00156 0.00207 0.00478 -0.00126 0.00033 195 3PZ -0.00091 0.00135 -0.00242 0.00124 0.00015 196 18 H 1S 0.00675 0.07761 0.00120 -0.02643 0.01395 197 2S 0.00858 0.07903 0.00489 -0.02962 0.01205 198 3PX -0.00093 0.00055 0.00054 0.00108 -0.00025 199 3PY -0.00156 0.00207 -0.00478 0.00126 0.00033 200 3PZ -0.00091 -0.00135 -0.00242 0.00124 -0.00015 201 19 H 1S 0.00163 0.09210 -0.01873 0.06201 -0.03833 202 2S -0.00105 0.10028 -0.01870 0.04800 -0.04208 203 3PX -0.00174 0.00217 0.00158 0.00328 -0.00217 204 3PY 0.00020 0.00215 -0.00037 0.00139 -0.00056 205 3PZ 0.00156 -0.00133 0.00437 -0.00074 -0.00065 206 20 H 1S -0.12753 -0.03829 -0.02729 -0.03418 -0.17299 207 2S -0.12070 -0.03466 -0.02152 -0.03977 -0.17240 208 3PX -0.00161 -0.00275 -0.00232 -0.00215 -0.00290 209 3PY -0.00222 -0.00035 0.00153 0.00487 -0.00205 210 3PZ 0.00176 -0.00302 -0.00124 0.00142 0.00195 211 21 H 1S 0.04693 0.12815 0.03953 -0.07702 0.08188 212 2S 0.04046 0.11749 0.04796 -0.07406 0.07722 213 3PX 0.00291 -0.00010 -0.00137 -0.00019 0.00466 214 3PY 0.00264 0.00159 0.00365 0.00352 0.00094 215 3PZ 0.00018 0.00325 -0.00071 -0.00291 0.00132 216 22 H 1S -0.12753 0.03832 -0.02729 -0.03403 0.17302 217 2S -0.12070 0.03469 -0.02152 -0.03962 0.17243 218 3PX -0.00161 0.00275 -0.00232 -0.00215 0.00290 219 3PY 0.00222 -0.00035 -0.00153 -0.00487 -0.00204 220 3PZ 0.00176 0.00302 -0.00123 0.00142 -0.00195 221 23 H 1S 0.04693 -0.12816 0.03948 -0.07711 -0.08182 222 2S 0.04046 -0.11750 0.04791 -0.07414 -0.07716 223 3PX 0.00291 0.00010 -0.00137 -0.00019 -0.00466 224 3PY -0.00264 0.00159 -0.00365 -0.00352 0.00095 225 3PZ 0.00018 -0.00325 -0.00071 -0.00291 -0.00132 36 37 38 39 40 O O O O O Eigenvalues -- -0.32566 -0.30878 -0.30213 -0.26235 -0.25769 1 1 C 1S -0.01211 -0.00187 -0.00732 0.01600 -0.00890 2 2S 0.02335 0.00754 0.01623 -0.03680 0.02430 3 2PX 0.13812 -0.03699 0.01975 0.01323 -0.07788 4 2PY 0.04153 -0.01149 0.27848 0.00981 0.00583 5 2PZ -0.00205 0.06342 -0.01285 -0.01253 0.14307 6 3S 0.06959 0.01076 0.04659 -0.07156 0.03234 7 3PX 0.00908 -0.04609 0.01792 0.05321 0.01085 8 3PY 0.07823 -0.02292 0.11307 0.01139 0.00325 9 3PZ -0.00921 0.01503 -0.02066 -0.02364 0.03626 10 4XX 0.01273 0.00461 -0.00931 0.00897 0.01358 11 4YY -0.00802 0.00086 0.01691 -0.00282 -0.00227 12 4ZZ -0.00361 -0.00564 -0.00867 -0.00472 -0.01143 13 4XY 0.00132 0.00063 -0.00043 -0.00087 0.00619 14 4XZ 0.00786 0.00382 -0.00080 -0.00973 -0.01334 15 4YZ 0.00332 -0.00433 -0.00466 0.00250 -0.00595 16 2 O 1S 0.02600 -0.00566 -0.02029 -0.00245 -0.00334 17 2S -0.05019 0.01018 0.03755 0.00773 0.00982 18 2PX -0.11485 -0.07920 0.08707 0.11202 0.16545 19 2PY 0.37924 -0.05645 -0.13099 0.01012 0.10254 20 2PZ -0.05499 0.10123 0.00923 -0.25228 -0.32029 21 3S -0.08745 0.03878 0.10204 -0.01308 0.01165 22 3PX -0.07776 -0.06115 0.06253 0.08352 0.13912 23 3PY 0.25970 -0.03526 -0.09211 -0.00322 0.07819 24 3PZ -0.03606 0.07099 0.01148 -0.18153 -0.23408 25 4XX -0.00052 0.00148 -0.00428 -0.00592 -0.00064 26 4YY 0.01719 -0.00356 -0.00803 0.00091 0.00647 27 4ZZ -0.00197 -0.00164 -0.00078 0.00472 -0.00489 28 4XY -0.01093 -0.00236 -0.00148 0.00258 0.00472 29 4XZ 0.00186 -0.00264 0.00043 0.00301 0.00177 30 4YZ -0.00086 0.00368 -0.00300 -0.00862 -0.01080 31 3 C 1S 0.00000 0.00000 0.02427 0.00639 0.00000 32 2S 0.00000 0.00000 -0.06382 -0.01930 0.00000 33 2PX 0.00000 0.00000 0.04644 -0.05781 0.00002 34 2PY -0.12793 0.02964 0.00000 0.00000 0.00986 35 2PZ 0.00000 -0.00001 0.08438 0.09642 -0.00004 36 3S 0.00000 0.00000 -0.06926 -0.02141 0.00000 37 3PX 0.00000 0.00000 0.02559 -0.02774 0.00000 38 3PY 0.02439 0.00331 0.00000 0.00001 0.04051 39 3PZ 0.00000 0.00000 0.03232 -0.03207 0.00001 40 4XX 0.00000 0.00000 -0.00500 -0.01428 0.00000 41 4YY 0.00000 0.00000 0.00668 -0.00663 0.00000 42 4ZZ 0.00000 0.00000 0.00174 0.02340 -0.00001 43 4XY 0.01789 0.00265 0.00000 0.00000 -0.01129 44 4XZ 0.00000 0.00000 -0.00326 0.00342 0.00000 45 4YZ 0.01365 -0.00834 0.00000 0.00000 0.02144 46 4 C 1S 0.01211 0.00187 -0.00732 0.01600 0.00889 47 2S -0.02335 -0.00754 0.01623 -0.03681 -0.02429 48 2PX -0.13812 0.03698 0.01975 0.01326 0.07788 49 2PY 0.04151 -0.01148 -0.27847 -0.00981 0.00586 50 2PZ 0.00204 -0.06343 -0.01288 -0.01259 -0.14307 51 3S -0.06959 -0.01076 0.04658 -0.07159 -0.03231 52 3PX -0.00907 0.04609 0.01792 0.05321 -0.01089 53 3PY 0.07822 -0.02291 -0.11307 -0.01139 0.00326 54 3PZ 0.00921 -0.01503 -0.02067 -0.02365 -0.03625 55 4XX -0.01273 -0.00461 -0.00931 0.00896 -0.01358 56 4YY 0.00802 -0.00086 0.01691 -0.00282 0.00227 57 4ZZ 0.00361 0.00564 -0.00867 -0.00472 0.01143 58 4XY 0.00132 0.00063 0.00043 0.00087 0.00619 59 4XZ -0.00786 -0.00382 -0.00080 -0.00972 0.01335 60 4YZ 0.00333 -0.00433 0.00466 -0.00250 -0.00595 61 5 H 1S 0.00000 0.00000 0.02460 0.11542 -0.00004 62 2S 0.00000 -0.00001 0.04006 0.20873 -0.00006 63 3PX 0.00000 0.00000 0.00099 -0.00174 0.00000 64 3PY -0.00166 -0.00036 0.00000 0.00000 0.00298 65 3PZ 0.00000 0.00000 -0.00016 -0.00174 0.00000 66 6 H 1S 0.00000 0.00000 -0.02016 -0.08890 0.00003 67 2S 0.00000 0.00000 -0.00911 -0.10492 0.00004 68 3PX 0.00000 0.00000 0.00131 0.00236 0.00000 69 3PY -0.00123 0.00126 0.00000 0.00000 -0.00268 70 3PZ 0.00000 0.00000 0.00111 0.00093 0.00000 71 7 O 1S -0.02600 0.00567 -0.02028 -0.00245 0.00334 72 2S 0.05019 -0.01018 0.03754 0.00773 -0.00983 73 2PX 0.11487 0.07921 0.08706 0.11195 -0.16552 74 2PY 0.37925 -0.05645 0.13099 -0.01005 0.10252 75 2PZ 0.05502 -0.10122 0.00927 -0.25214 0.32045 76 3S 0.08746 -0.03879 0.10203 -0.01309 -0.01164 77 3PX 0.07777 0.06115 0.06251 0.08346 -0.13917 78 3PY 0.25971 -0.03526 0.09210 0.00327 0.07817 79 3PZ 0.03608 -0.07098 0.01152 -0.18143 0.23419 80 4XX 0.00052 -0.00148 -0.00428 -0.00592 0.00065 81 4YY -0.01719 0.00356 -0.00803 0.00091 -0.00647 82 4ZZ 0.00197 0.00164 -0.00078 0.00472 0.00489 83 4XY -0.01093 -0.00236 0.00148 -0.00258 0.00473 84 4XZ -0.00186 0.00264 0.00043 0.00301 -0.00178 85 4YZ -0.00086 0.00367 0.00300 0.00861 -0.01080 86 8 H 1S 0.00287 0.04444 -0.06793 -0.02562 0.10918 87 2S 0.00744 0.06594 -0.08355 -0.02552 0.14301 88 3PX -0.00233 0.00068 0.00062 0.00108 0.00120 89 3PY 0.00052 -0.00081 -0.00408 0.00079 -0.00138 90 3PZ 0.00009 0.00032 -0.00314 -0.00074 0.00140 91 9 H 1S -0.00287 -0.04443 -0.06794 -0.02566 -0.10916 92 2S -0.00744 -0.06592 -0.08355 -0.02558 -0.14298 93 3PX 0.00233 -0.00068 0.00062 0.00108 -0.00120 94 3PY 0.00052 -0.00080 0.00408 -0.00079 -0.00138 95 3PZ -0.00009 -0.00032 -0.00314 -0.00074 -0.00140 96 10 C 1S 0.00217 0.01359 -0.00097 0.00525 0.00647 97 2S -0.00573 -0.04120 0.00562 -0.00522 -0.00897 98 2PX -0.01869 -0.00956 -0.00589 0.29858 0.04150 99 2PY -0.00010 0.02101 0.14211 -0.00436 0.01020 100 2PZ 0.02955 0.21486 0.02783 -0.00354 0.06774 101 3S 0.01342 0.01461 -0.02019 -0.03997 -0.05346 102 3PX -0.01427 -0.00892 -0.00159 0.20280 0.00925 103 3PY 0.00832 0.05593 0.05061 -0.00021 0.01801 104 3PZ -0.00442 0.05308 0.02943 0.00978 0.04494 105 4XX -0.00001 0.00075 0.00038 0.00078 -0.00054 106 4YY 0.00173 0.00099 0.00651 -0.00020 0.00093 107 4ZZ -0.00001 0.00015 -0.00941 0.00212 0.00256 108 4XY 0.00147 0.00058 0.00022 0.01358 -0.00325 109 4XZ 0.00220 0.00258 -0.00028 -0.00031 -0.00365 110 4YZ -0.00186 -0.01769 0.00447 -0.00167 -0.00576 111 11 C 1S -0.00217 -0.01359 -0.00097 0.00524 -0.00647 112 2S 0.00573 0.04120 0.00562 -0.00521 0.00897 113 2PX 0.01868 0.00957 -0.00590 0.29856 -0.04159 114 2PY -0.00009 0.02100 -0.14212 0.00434 0.01021 115 2PZ -0.02956 -0.21486 0.02783 -0.00357 -0.06774 116 3S -0.01342 -0.01460 -0.02020 -0.03995 0.05348 117 3PX 0.01427 0.00893 -0.00159 0.20279 -0.00930 118 3PY 0.00832 0.05592 -0.05061 0.00020 0.01801 119 3PZ 0.00441 -0.05308 0.02943 0.00977 -0.04495 120 4XX 0.00001 -0.00075 0.00038 0.00078 0.00054 121 4YY -0.00173 -0.00099 0.00651 -0.00020 -0.00093 122 4ZZ 0.00001 -0.00015 -0.00941 0.00212 -0.00256 123 4XY 0.00147 0.00058 -0.00022 -0.01358 -0.00325 124 4XZ -0.00220 -0.00258 -0.00028 -0.00031 0.00365 125 4YZ -0.00186 -0.01769 -0.00446 0.00167 -0.00576 126 12 C 1S 0.00395 -0.00408 0.00451 -0.01326 0.01589 127 2S -0.01011 0.00407 -0.01582 0.01899 -0.02866 128 2PX 0.11066 0.11402 -0.02127 0.00169 -0.15706 129 2PY -0.03264 0.00057 0.18717 -0.02476 0.02288 130 2PZ 0.01840 0.23495 0.02313 -0.03858 0.11661 131 3S -0.00338 0.05597 -0.01491 0.11198 -0.12938 132 3PX 0.07010 0.05250 -0.00455 -0.00103 -0.07158 133 3PY -0.03439 -0.02687 0.05962 -0.05916 0.03950 134 3PZ 0.01926 0.09173 0.03058 -0.03522 0.06722 135 4XX 0.00078 -0.00997 -0.00809 0.00060 -0.00237 136 4YY -0.00253 0.00076 0.01737 -0.00101 0.00013 137 4ZZ 0.00106 0.00778 -0.00849 -0.00311 0.00366 138 4XY -0.00210 -0.00334 -0.00044 -0.00337 0.00503 139 4XZ -0.00434 0.00121 0.00134 0.01066 0.00405 140 4YZ -0.00114 -0.00794 0.00268 0.00167 -0.00372 141 13 C 1S -0.00094 0.00796 -0.00569 -0.01125 -0.00120 142 2S -0.00536 -0.01840 0.01109 0.02774 0.00005 143 2PX -0.11690 -0.10104 -0.01242 0.03202 0.07187 144 2PY -0.00619 -0.01298 -0.17423 0.02898 0.00536 145 2PZ 0.03161 -0.18592 -0.02004 0.05159 -0.02289 146 3S 0.02527 -0.05146 0.03321 0.03330 0.03256 147 3PX -0.03905 -0.06605 -0.00730 0.00289 0.05182 148 3PY -0.00992 -0.01012 -0.08038 0.03015 0.00265 149 3PZ 0.01281 -0.08108 -0.01629 0.00089 0.02247 150 4XX 0.00199 -0.00908 -0.00710 0.00378 -0.00541 151 4YY -0.00151 -0.00029 0.00947 0.00106 0.00065 152 4ZZ -0.00185 0.01060 -0.00475 -0.00589 0.00413 153 4XY -0.00729 -0.00582 0.00350 -0.00066 0.00440 154 4XZ -0.00480 0.00064 -0.00035 -0.00157 0.00533 155 4YZ 0.00173 -0.01085 0.00271 0.00015 -0.00101 156 14 C 1S 0.00094 -0.00796 -0.00569 -0.01125 0.00120 157 2S 0.00536 0.01840 0.01109 0.02774 -0.00006 158 2PX 0.11690 0.10104 -0.01241 0.03199 -0.07187 159 2PY -0.00621 -0.01298 0.17424 -0.02899 0.00536 160 2PZ -0.03162 0.18592 -0.02003 0.05161 0.02288 161 3S -0.02527 0.05146 0.03321 0.03330 -0.03257 162 3PX 0.03905 0.06605 -0.00730 0.00287 -0.05181 163 3PY -0.00993 -0.01012 0.08038 -0.03015 0.00266 164 3PZ -0.01281 0.08108 -0.01629 0.00088 -0.02246 165 4XX -0.00199 0.00907 -0.00710 0.00379 0.00541 166 4YY 0.00151 0.00029 0.00947 0.00106 -0.00065 167 4ZZ 0.00185 -0.01060 -0.00475 -0.00589 -0.00413 168 4XY -0.00729 -0.00582 -0.00349 0.00066 0.00440 169 4XZ 0.00480 -0.00064 -0.00035 -0.00157 -0.00533 170 4YZ 0.00173 -0.01085 -0.00271 -0.00015 -0.00101 171 15 C 1S -0.00395 0.00408 0.00451 -0.01326 -0.01588 172 2S 0.01011 -0.00407 -0.01582 0.01900 0.02865 173 2PX -0.11067 -0.11402 -0.02127 0.00176 0.15705 174 2PY -0.03263 0.00058 -0.18716 0.02478 0.02288 175 2PZ -0.01840 -0.23495 0.02312 -0.03864 -0.11660 176 3S 0.00338 -0.05597 -0.01490 0.11202 0.12931 177 3PX -0.07010 -0.05250 -0.00455 -0.00100 0.07158 178 3PY -0.03438 -0.02687 -0.05961 0.05918 0.03948 179 3PZ -0.01925 -0.09173 0.03058 -0.03525 -0.06720 180 4XX -0.00078 0.00997 -0.00809 0.00060 0.00237 181 4YY 0.00253 -0.00076 0.01737 -0.00101 -0.00013 182 4ZZ -0.00106 -0.00778 -0.00849 -0.00311 -0.00366 183 4XY -0.00210 -0.00334 0.00044 0.00337 0.00503 184 4XZ 0.00434 -0.00121 0.00134 0.01066 -0.00405 185 4YZ -0.00114 -0.00794 -0.00268 -0.00167 -0.00372 186 16 H 1S -0.02564 0.01171 0.14944 -0.00568 0.00129 187 2S -0.00607 0.01451 0.18026 0.00104 0.01377 188 3PX 0.00263 0.00199 -0.00087 -0.00028 -0.00264 189 3PY 0.00029 -0.00068 -0.00332 -0.00038 0.00006 190 3PZ -0.00001 0.00442 0.00030 -0.00047 0.00198 191 17 H 1S -0.01592 -0.11980 -0.04879 0.01094 -0.04273 192 2S -0.02220 -0.15618 -0.06040 0.01323 -0.05389 193 3PX 0.00049 0.00081 0.00000 0.00769 -0.00120 194 3PY 0.00031 0.00278 -0.00139 -0.00020 0.00090 195 3PZ 0.00003 0.00073 0.00161 -0.00053 0.00029 196 18 H 1S 0.01592 0.11979 -0.04879 0.01096 0.04273 197 2S 0.02220 0.15617 -0.06040 0.01325 0.05389 198 3PX -0.00049 -0.00081 0.00000 0.00769 0.00120 199 3PY 0.00031 0.00278 0.00139 0.00020 0.00090 200 3PZ -0.00003 -0.00073 0.00161 -0.00053 -0.00029 201 19 H 1S 0.02564 -0.01170 0.14943 -0.00569 -0.00130 202 2S 0.00607 -0.01450 0.18024 0.00102 -0.01378 203 3PX -0.00263 -0.00199 -0.00087 -0.00027 0.00264 204 3PY 0.00029 -0.00068 0.00332 0.00038 0.00006 205 3PZ 0.00001 -0.00442 0.00030 -0.00047 -0.00198 206 20 H 1S -0.08023 0.02594 -0.04317 0.02083 0.05974 207 2S -0.08752 0.03222 -0.04746 0.00800 0.07613 208 3PX -0.00080 0.00272 -0.00145 0.00092 0.00041 209 3PY -0.00112 0.00027 0.00253 -0.00027 0.00102 210 3PZ 0.00180 0.00344 0.00098 -0.00017 -0.00082 211 21 H 1S 0.02042 -0.13269 -0.03140 -0.02560 -0.02710 212 2S 0.02081 -0.15552 -0.04372 -0.06053 -0.05285 213 3PX 0.00285 0.00152 -0.00037 0.00053 -0.00183 214 3PY 0.00020 -0.00183 0.00313 -0.00148 -0.00035 215 3PZ 0.00009 -0.00214 -0.00153 0.00047 -0.00010 216 22 H 1S 0.08023 -0.02594 -0.04318 0.02080 -0.05974 217 2S 0.08753 -0.03221 -0.04747 0.00796 -0.07613 218 3PX 0.00080 -0.00272 -0.00145 0.00092 -0.00041 219 3PY -0.00112 0.00027 -0.00253 0.00027 0.00102 220 3PZ -0.00180 -0.00344 0.00098 -0.00017 0.00082 221 23 H 1S -0.02041 0.13269 -0.03140 -0.02559 0.02711 222 2S -0.02080 0.15552 -0.04372 -0.06050 0.05287 223 3PX -0.00285 -0.00152 -0.00037 0.00053 0.00183 224 3PY 0.00021 -0.00183 -0.00313 0.00148 -0.00035 225 3PZ -0.00009 0.00214 -0.00153 0.00047 0.00010 41 42 43 44 45 O V V V V Eigenvalues -- -0.23233 0.01655 0.07617 0.09720 0.11681 1 1 C 1S 0.00885 -0.02339 0.03653 0.01284 -0.00484 2 2S -0.02354 0.04238 -0.06512 -0.05138 0.00262 3 2PX 0.08405 -0.07391 -0.00495 -0.12144 0.03657 4 2PY 0.03707 -0.04368 0.04803 -0.00960 -0.02177 5 2PZ -0.09005 0.06411 0.13152 -0.13877 -0.09145 6 3S -0.03243 0.23891 -0.47845 0.10317 0.16836 7 3PX 0.00168 -0.12569 -0.01765 -0.36864 0.12194 8 3PY 0.03298 -0.08664 0.12787 -0.01194 -0.13545 9 3PZ -0.01728 0.09697 0.33012 -0.26800 -0.22254 10 4XX -0.01023 0.00146 0.00295 0.01906 0.00139 11 4YY -0.00036 0.00066 -0.00086 -0.01058 -0.00043 12 4ZZ 0.01167 -0.00743 0.00561 -0.01369 -0.00061 13 4XY 0.00041 0.00310 -0.00540 -0.01342 -0.00285 14 4XZ 0.01201 -0.00016 0.00269 0.01206 -0.00482 15 4YZ -0.00183 -0.00345 0.00870 -0.01067 0.00239 16 2 O 1S 0.00128 -0.00249 -0.00125 -0.03324 0.00312 17 2S -0.00609 0.01356 -0.00478 0.05559 0.00172 18 2PX -0.12013 0.00002 -0.01092 -0.15737 -0.01553 19 2PY -0.03157 -0.00141 -0.00269 0.05136 0.00588 20 2PZ 0.25186 0.01580 -0.03940 -0.04852 0.04117 21 3S 0.01165 0.00599 0.01828 0.37420 -0.05591 22 3PX -0.09360 0.02787 -0.02072 -0.22808 0.00493 23 3PY -0.02604 0.01364 -0.03719 0.10180 0.01700 24 3PZ 0.19431 0.00138 -0.06034 -0.06649 0.07131 25 4XX 0.00395 0.00475 -0.00486 -0.01062 -0.00004 26 4YY -0.00440 0.00422 -0.00339 -0.00357 0.00519 27 4ZZ -0.00173 -0.00117 -0.00314 -0.01122 0.00364 28 4XY -0.00366 0.00151 -0.00242 -0.00107 0.00180 29 4XZ -0.00400 0.00269 -0.00480 0.00170 0.00325 30 4YZ 0.00676 0.00158 0.00062 -0.00106 0.00101 31 3 C 1S 0.00868 0.00000 0.01510 0.00150 -0.01059 32 2S -0.02064 0.00000 -0.02835 0.00771 0.03685 33 2PX 0.09407 0.00000 -0.02738 0.00573 0.01582 34 2PY 0.00000 -0.01263 0.00000 0.00001 0.00000 35 2PZ -0.13047 -0.00001 -0.02124 0.00648 -0.00570 36 3S -0.04521 0.00000 -0.18234 -0.04449 0.07065 37 3PX -0.00958 -0.00001 -0.08646 -0.00999 0.08747 38 3PY 0.00000 0.04765 0.00001 0.00001 0.00000 39 3PZ -0.00952 -0.00001 -0.11724 0.04292 0.00243 40 4XX 0.02033 0.00000 0.00848 0.00562 -0.00109 41 4YY 0.00717 0.00000 -0.00156 -0.00967 0.00172 42 4ZZ -0.02557 0.00000 0.00272 0.00297 -0.00275 43 4XY 0.00000 -0.00200 0.00000 0.00000 0.00000 44 4XZ -0.00644 0.00000 -0.00087 0.00418 0.00161 45 4YZ 0.00000 0.00019 0.00000 0.00000 0.00000 46 4 C 1S 0.00884 0.02339 0.03653 0.01283 -0.00484 47 2S -0.02353 -0.04238 -0.06512 -0.05138 0.00262 48 2PX 0.08403 0.07390 -0.00495 -0.12143 0.03656 49 2PY -0.03706 -0.04367 -0.04805 0.00961 0.02178 50 2PZ -0.09002 -0.06410 0.13153 -0.13878 -0.09144 51 3S -0.03242 -0.23892 -0.47844 0.10323 0.16834 52 3PX 0.00167 0.12567 -0.01764 -0.36864 0.12192 53 3PY -0.03298 -0.08663 -0.12791 0.01199 0.13549 54 3PZ -0.01727 -0.09696 0.33014 -0.26803 -0.22253 55 4XX -0.01023 -0.00146 0.00295 0.01906 0.00139 56 4YY -0.00036 -0.00066 -0.00086 -0.01058 -0.00043 57 4ZZ 0.01167 0.00743 0.00561 -0.01369 -0.00062 58 4XY -0.00041 0.00310 0.00541 0.01342 0.00285 59 4XZ 0.01201 0.00016 0.00269 0.01206 -0.00482 60 4YZ 0.00183 -0.00345 -0.00870 0.01067 -0.00239 61 5 H 1S -0.14416 0.00000 0.00954 0.00999 -0.01407 62 2S -0.16976 0.00001 0.20284 -0.00624 -0.02815 63 3PX -0.00185 0.00000 -0.00152 0.00155 0.00161 64 3PY 0.00000 0.00261 0.00000 0.00000 0.00000 65 3PZ 0.00303 0.00000 -0.00057 0.00056 -0.00153 66 6 H 1S 0.11746 0.00000 0.01599 0.03444 -0.00566 67 2S 0.17981 0.00001 0.16344 0.08412 -0.14856 68 3PX -0.00227 0.00000 0.00160 0.00023 -0.00058 69 3PY 0.00000 -0.00131 0.00000 0.00000 0.00000 70 3PZ -0.00084 0.00000 -0.00072 0.00178 0.00064 71 7 O 1S 0.00128 0.00250 -0.00125 -0.03324 0.00312 72 2S -0.00609 -0.01357 -0.00478 0.05558 0.00172 73 2PX -0.12010 -0.00002 -0.01092 -0.15737 -0.01553 74 2PY 0.03153 -0.00141 0.00269 -0.05135 -0.00589 75 2PZ 0.25182 -0.01581 -0.03940 -0.04853 0.04117 76 3S 0.01165 -0.00600 0.01826 0.37418 -0.05590 77 3PX -0.09358 -0.02787 -0.02071 -0.22808 0.00492 78 3PY 0.02602 0.01365 0.03720 -0.10178 -0.01701 79 3PZ 0.19428 -0.00139 -0.06034 -0.06650 0.07130 80 4XX 0.00395 -0.00475 -0.00486 -0.01062 -0.00004 81 4YY -0.00440 -0.00422 -0.00339 -0.00357 0.00519 82 4ZZ -0.00173 0.00118 -0.00314 -0.01122 0.00364 83 4XY 0.00366 0.00151 0.00242 0.00107 -0.00180 84 4XZ -0.00400 -0.00269 -0.00480 0.00170 0.00325 85 4YZ -0.00676 0.00157 -0.00062 0.00107 -0.00101 86 8 H 1S 0.05635 0.03079 0.02563 -0.04749 0.00411 87 2S 0.09337 0.09986 0.70647 -0.44176 -0.34054 88 3PX 0.00111 0.00201 -0.00342 -0.00621 0.00441 89 3PY -0.00278 -0.00036 0.00078 -0.00365 0.00066 90 3PZ -0.00065 -0.00140 -0.00206 0.00141 -0.00004 91 9 H 1S 0.05637 -0.03079 0.02563 -0.04749 0.00412 92 2S 0.09339 -0.09984 0.70645 -0.44171 -0.34054 93 3PX 0.00111 -0.00201 -0.00342 -0.00621 0.00441 94 3PY 0.00278 -0.00036 -0.00078 0.00365 -0.00066 95 3PZ -0.00065 0.00140 -0.00206 0.00141 -0.00004 96 10 C 1S -0.00333 -0.00015 0.02709 -0.01823 0.04175 97 2S 0.00192 0.00172 -0.07088 0.03366 -0.03887 98 2PX 0.24413 -0.40500 0.00474 0.03730 -0.02355 99 2PY 0.00509 -0.00178 0.03464 -0.01048 0.10949 100 2PZ -0.02575 0.02646 -0.03031 -0.04515 -0.15778 101 3S 0.02458 -0.00445 -0.19540 0.16706 -0.81076 102 3PX 0.18537 -0.55474 -0.01373 0.02813 -0.02056 103 3PY 0.00489 -0.00802 0.05813 -0.07645 0.27664 104 3PZ -0.03219 0.03806 -0.10268 -0.06113 -0.30082 105 4XX 0.00032 0.00011 0.00455 -0.00335 -0.00444 106 4YY 0.00003 0.00022 -0.00438 0.00353 0.00287 107 4ZZ -0.00225 0.00002 0.00380 -0.00612 0.01275 108 4XY 0.01175 0.02179 0.00011 0.00321 -0.00216 109 4XZ 0.00235 0.00016 -0.00024 0.00179 0.00097 110 4YZ -0.00029 -0.00139 -0.00933 -0.00179 -0.01878 111 11 C 1S -0.00333 0.00015 0.02709 -0.01823 0.04175 112 2S 0.00192 -0.00172 -0.07089 0.03366 -0.03886 113 2PX 0.24414 0.40500 0.00473 0.03730 -0.02355 114 2PY -0.00511 -0.00181 -0.03464 0.01048 -0.10948 115 2PZ -0.02573 -0.02646 -0.03030 -0.04515 -0.15779 116 3S 0.02457 0.00448 -0.19542 0.16706 -0.81073 117 3PX 0.18538 0.55474 -0.01376 0.02814 -0.02056 118 3PY -0.00490 -0.00806 -0.05812 0.07645 -0.27661 119 3PZ -0.03218 -0.03806 -0.10268 -0.06112 -0.30083 120 4XX 0.00032 -0.00011 0.00455 -0.00335 -0.00444 121 4YY 0.00003 -0.00023 -0.00438 0.00353 0.00286 122 4ZZ -0.00225 -0.00002 0.00380 -0.00612 0.01275 123 4XY -0.01174 0.02179 -0.00011 -0.00321 0.00216 124 4XZ 0.00235 -0.00016 -0.00024 0.00179 0.00097 125 4YZ 0.00029 -0.00139 0.00933 0.00179 0.01878 126 12 C 1S 0.01301 -0.00215 0.03702 0.01657 0.00519 127 2S -0.01994 -0.00182 -0.05812 -0.01912 -0.01838 128 2PX -0.11513 -0.00884 0.00869 -0.01818 -0.01762 129 2PY 0.02119 -0.00010 -0.07618 -0.01238 -0.11921 130 2PZ 0.03798 -0.00190 0.00857 -0.01708 -0.04272 131 3S -0.11471 0.05832 -0.49080 -0.28623 -0.07999 132 3PX -0.04054 0.12878 -0.01861 -0.10324 -0.02540 133 3PY 0.05297 -0.01465 -0.15719 0.01447 -0.44967 134 3PZ 0.04692 -0.02657 -0.04586 0.05604 0.00033 135 4XX 0.00337 0.00438 0.00064 -0.01521 -0.00814 136 4YY 0.00051 -0.00054 0.01456 0.00565 0.01366 137 4ZZ -0.00091 -0.00423 -0.00712 0.01340 -0.00541 138 4XY 0.00196 -0.00131 -0.00058 -0.00033 -0.00011 139 4XZ 0.01329 0.02537 -0.00051 0.00107 0.00089 140 4YZ -0.00118 0.00034 -0.00098 0.00834 -0.00626 141 13 C 1S -0.01748 -0.02943 0.04492 0.04222 -0.01262 142 2S 0.03562 0.04888 -0.06144 -0.07395 0.01425 143 2PX 0.08173 0.06910 0.06003 0.08501 -0.06852 144 2PY 0.01693 0.04571 -0.06108 -0.04226 0.03020 145 2PZ 0.05511 0.05752 0.10003 -0.11241 -0.08031 146 3S 0.12075 0.30014 -0.67678 -0.53883 0.30650 147 3PX 0.06081 0.05785 0.18929 0.30958 -0.22208 148 3PY 0.03246 0.08656 -0.17681 -0.16961 0.17851 149 3PZ 0.03700 0.05633 0.23755 -0.31935 -0.24377 150 4XX -0.00059 0.00155 0.00149 0.01590 0.00324 151 4YY 0.00223 -0.00039 0.00149 -0.00392 0.00025 152 4ZZ -0.00301 -0.00881 0.00883 -0.00271 -0.00589 153 4XY -0.00011 0.00339 -0.00565 -0.00811 -0.00263 154 4XZ 0.00176 -0.00114 -0.00283 -0.01160 0.00722 155 4YZ 0.00136 0.00314 -0.00633 0.00870 -0.00237 156 14 C 1S -0.01748 0.02943 0.04491 0.04222 -0.01262 157 2S 0.03562 -0.04888 -0.06143 -0.07396 0.01425 158 2PX 0.08174 -0.06909 0.06004 0.08502 -0.06853 159 2PY -0.01694 0.04572 0.06107 0.04225 -0.03018 160 2PZ 0.05510 -0.05752 0.10003 -0.11240 -0.08031 161 3S 0.12075 -0.30016 -0.67672 -0.53889 0.30648 162 3PX 0.06081 -0.05783 0.18930 0.30958 -0.22210 163 3PY -0.03246 0.08657 0.17678 0.16957 -0.17848 164 3PZ 0.03700 -0.05632 0.23755 -0.31932 -0.24377 165 4XX -0.00059 -0.00155 0.00149 0.01590 0.00324 166 4YY 0.00223 0.00039 0.00149 -0.00392 0.00025 167 4ZZ -0.00300 0.00881 0.00883 -0.00271 -0.00589 168 4XY 0.00011 0.00339 0.00565 0.00811 0.00263 169 4XZ 0.00176 0.00114 -0.00283 -0.01160 0.00722 170 4YZ -0.00136 0.00314 0.00633 -0.00870 0.00236 171 15 C 1S 0.01301 0.00215 0.03702 0.01657 0.00519 172 2S -0.01994 0.00181 -0.05812 -0.01912 -0.01838 173 2PX -0.11515 0.00882 0.00869 -0.01819 -0.01761 174 2PY -0.02119 -0.00011 0.07617 0.01238 0.11921 175 2PZ 0.03800 0.00191 0.00858 -0.01708 -0.04271 176 3S -0.11472 -0.05835 -0.49079 -0.28622 -0.07998 177 3PX -0.04056 -0.12879 -0.01859 -0.10325 -0.02537 178 3PY -0.05297 -0.01464 0.15717 -0.01445 0.44967 179 3PZ 0.04693 0.02657 -0.04584 0.05602 0.00035 180 4XX 0.00337 -0.00438 0.00064 -0.01521 -0.00814 181 4YY 0.00051 0.00055 0.01456 0.00565 0.01366 182 4ZZ -0.00091 0.00423 -0.00712 0.01340 -0.00541 183 4XY -0.00196 -0.00131 0.00058 0.00033 0.00011 184 4XZ 0.01329 -0.02537 -0.00051 0.00107 0.00089 185 4YZ 0.00118 0.00034 0.00099 -0.00834 0.00626 186 16 H 1S 0.00209 -0.00011 0.04203 0.02067 0.04386 187 2S 0.00071 -0.00195 0.53890 0.16105 0.61250 188 3PX -0.00234 -0.00041 0.00004 -0.00175 -0.00036 189 3PY 0.00039 -0.00014 0.00248 0.00125 0.00141 190 3PZ 0.00035 0.00022 0.00004 0.00216 -0.00222 191 17 H 1S -0.00675 0.00243 0.01895 -0.01599 0.07270 192 2S -0.00844 0.00355 0.33314 -0.07614 1.01817 193 3PX 0.00613 0.01630 0.00049 0.00113 -0.00027 194 3PY 0.00001 -0.00011 0.00117 0.00252 0.00321 195 3PZ -0.00059 -0.00120 0.00232 -0.00228 0.00415 196 18 H 1S -0.00676 -0.00244 0.01895 -0.01599 0.07270 197 2S -0.00845 -0.00357 0.33312 -0.07613 1.01820 198 3PX 0.00613 -0.01630 0.00049 0.00113 -0.00027 199 3PY -0.00001 -0.00011 -0.00117 -0.00252 -0.00321 200 3PZ -0.00059 0.00120 0.00232 -0.00228 0.00415 201 19 H 1S 0.00209 0.00012 0.04203 0.02067 0.04386 202 2S 0.00071 0.00198 0.53886 0.16105 0.61251 203 3PX -0.00234 0.00041 0.00004 -0.00175 -0.00036 204 3PY -0.00039 -0.00015 -0.00248 -0.00125 -0.00141 205 3PZ 0.00035 -0.00022 0.00005 0.00216 -0.00222 206 20 H 1S -0.01002 -0.00596 0.01298 0.07215 -0.00862 207 2S -0.04282 0.11120 0.37021 0.91164 -0.20247 208 3PX 0.00099 -0.00017 0.00028 -0.00395 -0.00191 209 3PY -0.00105 0.00019 0.00081 -0.00023 -0.00102 210 3PZ 0.00086 0.00117 0.00320 0.00120 -0.00452 211 21 H 1S -0.01907 0.03725 0.02644 -0.04477 -0.01380 212 2S -0.03247 0.14332 0.68240 -0.17051 -0.45797 213 3PX 0.00206 -0.00239 0.00382 0.00288 -0.00543 214 3PY -0.00061 0.00052 -0.00047 0.00283 -0.00133 215 3PZ 0.00023 -0.00130 -0.00332 -0.00144 0.00114 216 22 H 1S -0.01001 0.00595 0.01298 0.07215 -0.00862 217 2S -0.04281 -0.11119 0.37024 0.91165 -0.20248 218 3PX 0.00099 0.00017 0.00028 -0.00395 -0.00191 219 3PY 0.00105 0.00019 -0.00081 0.00023 0.00102 220 3PZ 0.00086 -0.00117 0.00320 0.00120 -0.00452 221 23 H 1S -0.01908 -0.03725 0.02644 -0.04477 -0.01380 222 2S -0.03248 -0.14331 0.68243 -0.17054 -0.45799 223 3PX 0.00206 0.00239 0.00382 0.00288 -0.00543 224 3PY 0.00061 0.00052 0.00047 -0.00283 0.00133 225 3PZ 0.00023 0.00130 -0.00332 -0.00144 0.00114 46 47 48 49 50 V V V V V Eigenvalues -- 0.12600 0.13927 0.14513 0.14535 0.16164 1 1 C 1S -0.02604 -0.01353 -0.01647 0.00910 -0.04181 2 2S 0.06183 0.03804 0.03084 0.02064 0.04895 3 2PX 0.14728 0.07098 -0.11235 0.09540 -0.03467 4 2PY -0.18246 -0.00724 -0.02403 -0.03529 0.09288 5 2PZ 0.00902 0.00650 -0.11822 0.12988 -0.10873 6 3S 0.22228 0.08939 0.28799 -0.46609 0.76337 7 3PX 0.23235 0.06281 -0.31751 0.22232 -0.10573 8 3PY -0.33298 -0.02330 -0.06576 -0.28428 0.22624 9 3PZ -0.20563 0.00347 -0.26941 0.35289 -0.42315 10 4XX -0.01208 -0.00535 0.00470 0.00093 0.00068 11 4YY 0.01232 0.00427 -0.00155 0.00437 -0.01345 12 4ZZ -0.00422 -0.00442 -0.01102 0.00006 0.00559 13 4XY -0.00490 0.00183 -0.00338 -0.00574 -0.00089 14 4XZ -0.00596 -0.00569 0.00522 -0.00432 -0.00353 15 4YZ -0.00158 -0.00138 -0.00736 -0.00241 0.00329 16 2 O 1S 0.06495 0.00821 -0.02919 0.04664 -0.01084 17 2S -0.09815 0.00394 0.04377 -0.07044 0.01416 18 2PX -0.00258 0.02140 -0.08692 -0.01891 0.01578 19 2PY -0.07743 -0.00964 0.04612 -0.03829 -0.00364 20 2PZ -0.05589 -0.00356 -0.00882 -0.06726 0.03521 21 3S -0.73560 -0.10919 0.36713 -0.56772 0.14224 22 3PX -0.02935 -0.02747 -0.14836 -0.02009 0.00091 23 3PY -0.16666 0.00246 0.13750 -0.12599 -0.00106 24 3PZ -0.08364 -0.03164 0.00241 -0.12369 0.07319 25 4XX 0.03318 0.01430 -0.00574 0.01762 -0.00503 26 4YY 0.01022 0.00836 -0.00404 0.00885 -0.00369 27 4ZZ 0.02179 0.00661 -0.01258 0.01473 -0.00396 28 4XY 0.00574 0.00329 -0.00064 0.00125 -0.00319 29 4XZ 0.01039 0.01238 0.00488 0.00438 -0.00138 30 4YZ -0.00016 0.00047 -0.00100 -0.00228 -0.00197 31 3 C 1S 0.00000 -0.11188 0.01691 -0.00008 -0.00001 32 2S 0.00000 0.17566 -0.00561 0.00002 0.00001 33 2PX -0.00001 0.24543 0.04269 -0.00021 -0.00003 34 2PY -0.33334 -0.00001 -0.00111 -0.23058 0.07646 35 2PZ -0.00002 0.14613 -0.03498 0.00015 0.00002 36 3S 0.00001 1.77747 -0.30159 0.00143 0.00010 37 3PX -0.00002 0.66710 0.14052 -0.00071 -0.00009 38 3PY -0.76310 -0.00004 -0.00284 -0.59162 0.13344 39 3PZ -0.00003 0.42376 -0.03804 0.00013 0.00006 40 4XX 0.00000 -0.01695 0.00033 0.00000 0.00000 41 4YY 0.00000 -0.00081 -0.00298 0.00002 0.00000 42 4ZZ 0.00000 -0.01438 0.00254 -0.00001 0.00000 43 4XY -0.02208 0.00000 -0.00006 -0.01312 0.00410 44 4XZ 0.00000 0.00672 0.00297 -0.00002 0.00000 45 4YZ -0.01221 0.00000 -0.00003 -0.00706 0.00264 46 4 C 1S 0.02603 -0.01353 -0.01655 -0.00895 0.04181 47 2S -0.06183 0.03804 0.03063 -0.02092 -0.04895 48 2PX -0.14731 0.07098 -0.11325 -0.09431 0.03460 49 2PY -0.18245 0.00723 0.02370 -0.03550 0.09287 50 2PZ -0.00903 0.00650 -0.11946 -0.12874 0.10876 51 3S -0.22223 0.08937 0.29238 0.46343 -0.76327 52 3PX -0.23240 0.06281 -0.31961 -0.21926 0.10556 53 3PY -0.33296 0.02328 0.06307 -0.28483 0.22625 54 3PZ 0.20562 0.00350 -0.27276 -0.35030 0.42326 55 4XX 0.01209 -0.00535 0.00470 -0.00097 -0.00068 56 4YY -0.01232 0.00427 -0.00159 -0.00435 0.01345 57 4ZZ 0.00422 -0.00442 -0.01102 0.00004 -0.00559 58 4XY -0.00490 -0.00183 0.00333 -0.00577 -0.00088 59 4XZ 0.00596 -0.00569 0.00526 0.00427 0.00354 60 4YZ -0.00158 0.00138 0.00734 -0.00248 0.00328 61 5 H 1S 0.00000 -0.05158 0.01216 -0.00006 0.00000 62 2S 0.00000 -1.20629 0.24790 -0.00116 -0.00013 63 3PX 0.00000 0.00703 0.00130 -0.00001 0.00000 64 3PY -0.01086 0.00000 -0.00004 -0.00781 0.00277 65 3PZ 0.00000 -0.00415 0.00115 -0.00001 0.00000 66 6 H 1S 0.00000 -0.06610 0.01317 -0.00006 0.00001 67 2S 0.00002 -1.48889 -0.03559 0.00019 0.00008 68 3PX 0.00000 -0.00472 -0.00012 0.00000 0.00000 69 3PY -0.01353 0.00000 -0.00005 -0.00999 0.00371 70 3PZ 0.00000 0.00719 0.00111 -0.00001 0.00000 71 7 O 1S -0.06496 0.00821 -0.02964 -0.04635 0.01084 72 2S 0.09815 0.00395 0.04445 0.07000 -0.01415 73 2PX 0.00256 0.02140 -0.08675 0.01977 -0.01581 74 2PY -0.07743 0.00964 -0.04649 -0.03784 -0.00362 75 2PZ 0.05587 -0.00356 -0.00817 0.06734 -0.03527 76 3S 0.73561 -0.10917 0.37256 0.56409 -0.14224 77 3PX 0.02933 -0.02746 -0.14816 0.02155 -0.00094 78 3PY -0.16667 -0.00246 -0.13871 -0.12465 -0.00103 79 3PZ 0.08361 -0.03164 0.00359 0.12366 -0.07328 80 4XX -0.03318 0.01430 -0.00591 -0.01757 0.00503 81 4YY -0.01022 0.00836 -0.00413 -0.00881 0.00369 82 4ZZ -0.02179 0.00661 -0.01272 -0.01460 0.00396 83 4XY 0.00574 -0.00330 0.00065 0.00125 -0.00319 84 4XZ -0.01039 0.01238 0.00484 -0.00443 0.00138 85 4YZ -0.00016 -0.00047 0.00098 -0.00229 -0.00197 86 8 H 1S 0.03761 -0.01212 -0.03578 0.01602 -0.01498 87 2S 0.48834 -0.07620 -0.56609 -0.39693 0.55063 88 3PX -0.00818 0.00196 -0.00651 -0.00288 -0.00316 89 3PY -0.00485 0.00102 -0.00150 -0.00234 0.00552 90 3PZ -0.00201 0.00142 0.00307 -0.00063 0.00219 91 9 H 1S -0.03760 -0.01213 -0.03593 -0.01568 0.01499 92 2S -0.48835 -0.07625 -0.56230 0.40228 -0.55061 93 3PX 0.00818 0.00196 -0.00648 0.00295 0.00315 94 3PY -0.00485 -0.00102 0.00147 -0.00235 0.00552 95 3PZ 0.00201 0.00142 0.00308 0.00060 -0.00219 96 10 C 1S -0.00071 -0.00462 0.01253 0.02872 0.06378 97 2S 0.00105 0.03662 -0.01021 -0.04541 -0.09957 98 2PX -0.03949 0.08108 0.04490 -0.00307 -0.02779 99 2PY -0.01541 0.00110 0.02283 0.06919 0.06452 100 2PZ 0.02900 0.03250 -0.01788 -0.05222 -0.05877 101 3S 0.07230 0.04837 -0.24754 -0.54592 -1.01578 102 3PX -0.04148 0.01820 0.10933 -0.02774 -0.05026 103 3PY 0.09395 -0.05263 0.12672 -0.07565 0.16314 104 3PZ 0.13378 0.04039 -0.02803 -0.27913 -0.38416 105 4XX 0.00080 -0.00655 0.00023 0.00417 -0.00021 106 4YY 0.00328 0.00471 -0.00018 -0.00589 0.00595 107 4ZZ -0.00290 0.00695 0.00358 0.00383 0.00251 108 4XY 0.00175 0.00218 0.00354 -0.00058 0.00121 109 4XZ 0.00138 -0.00017 0.01330 0.00013 0.00059 110 4YZ -0.00011 -0.00097 0.00002 0.00087 0.00088 111 11 C 1S 0.00070 -0.00462 0.01224 -0.02885 -0.06379 112 2S -0.00105 0.03662 -0.00977 0.04550 0.09960 113 2PX 0.03949 0.08109 0.04492 0.00264 0.02779 114 2PY -0.01541 -0.00111 -0.02217 0.06941 0.06455 115 2PZ -0.02900 0.03250 -0.01738 0.05238 0.05878 116 3S -0.07225 0.04839 -0.24224 0.54837 1.01606 117 3PX 0.04150 0.01821 0.10959 0.02668 0.05028 118 3PY 0.09398 0.05261 -0.12744 -0.07440 0.16327 119 3PZ -0.13376 0.04039 -0.02535 0.27934 0.38415 120 4XX -0.00080 -0.00655 0.00019 -0.00417 0.00021 121 4YY -0.00328 0.00471 -0.00012 0.00589 -0.00595 122 4ZZ 0.00290 0.00695 0.00354 -0.00387 -0.00251 123 4XY 0.00175 -0.00218 -0.00354 -0.00054 0.00121 124 4XZ -0.00138 -0.00017 0.01329 -0.00026 -0.00059 125 4YZ -0.00011 0.00097 -0.00001 0.00087 0.00088 126 12 C 1S 0.00763 0.00880 -0.02979 -0.03059 0.00169 127 2S 0.00320 -0.00905 0.03606 0.03099 -0.02824 128 2PX 0.01359 0.02579 -0.09907 0.00611 -0.00616 129 2PY -0.10118 -0.02545 0.01623 0.18794 0.09122 130 2PZ -0.02760 0.01750 0.00081 -0.02940 -0.05560 131 3S -0.35426 -0.13274 0.45893 0.69325 0.18144 132 3PX -0.09586 0.02585 -0.27651 0.04641 -0.09497 133 3PY -0.25448 -0.09713 0.10328 0.63502 0.15801 134 3PZ -0.12329 -0.01237 0.00486 0.06777 -0.34847 135 4XX -0.00989 0.00329 -0.00537 -0.01176 0.00370 136 4YY 0.00593 0.00200 0.00141 -0.00029 -0.01138 137 4ZZ 0.00501 -0.00280 -0.00154 0.00599 0.00469 138 4XY -0.00615 0.00265 0.00329 -0.00275 -0.00208 139 4XZ 0.00235 0.00288 -0.00997 0.00011 0.00131 140 4YZ 0.00327 0.00034 -0.00224 0.00115 -0.01274 141 13 C 1S 0.05048 0.01210 0.04128 -0.02191 0.06841 142 2S -0.05124 -0.00208 -0.05703 -0.00519 -0.06731 143 2PX 0.01378 0.05339 -0.13600 -0.07357 0.04803 144 2PY -0.05076 -0.01999 -0.04294 0.03272 0.08472 145 2PZ 0.02346 0.05395 0.17027 -0.07464 0.07928 146 3S -0.86807 -0.24775 -0.61267 0.64642 -1.23619 147 3PX 0.13945 0.07349 -0.38711 -0.13216 0.07382 148 3PY 0.03567 -0.04850 -0.22178 -0.12801 0.30438 149 3PZ 0.03428 0.11071 0.40049 -0.21457 0.30346 150 4XX 0.00950 -0.00025 0.00320 -0.00035 -0.00221 151 4YY 0.00300 0.00314 -0.00395 -0.00013 0.01649 152 4ZZ 0.00079 0.00531 0.00902 -0.00550 -0.00065 153 4XY -0.00135 -0.00455 0.00907 -0.00001 0.00341 154 4XZ -0.00370 -0.00113 0.00850 -0.00315 -0.00465 155 4YZ 0.00015 -0.00393 -0.00621 -0.00119 0.00221 156 14 C 1S -0.05048 0.01210 0.04148 0.02151 -0.06842 157 2S 0.05124 -0.00208 -0.05697 0.00574 0.06732 158 2PX -0.01380 0.05339 -0.13528 0.07489 -0.04805 159 2PY -0.05075 0.01999 0.04326 0.03231 0.08471 160 2PZ -0.02348 0.05395 0.17098 0.07301 -0.07927 161 3S 0.86809 -0.24776 -0.61878 -0.64052 1.23651 162 3PX -0.13947 0.07350 -0.38581 0.13592 -0.07383 163 3PY 0.03567 0.04848 0.22055 -0.13015 0.30427 164 3PZ -0.03433 0.11070 0.40254 0.21076 -0.30343 165 4XX -0.00950 -0.00025 0.00320 0.00031 0.00221 166 4YY -0.00300 0.00314 -0.00395 0.00017 -0.01649 167 4ZZ -0.00079 0.00531 0.00907 0.00542 0.00064 168 4XY -0.00135 0.00455 -0.00907 0.00008 0.00341 169 4XZ 0.00370 -0.00113 0.00853 0.00307 0.00464 170 4YZ 0.00015 0.00393 0.00619 -0.00125 0.00221 171 15 C 1S -0.00763 0.00880 -0.02949 0.03089 -0.00166 172 2S -0.00321 -0.00906 0.03575 -0.03136 0.02820 173 2PX -0.01362 0.02579 -0.09913 -0.00514 0.00615 174 2PY -0.10117 0.02545 -0.01442 0.18808 0.09124 175 2PZ 0.02760 0.01750 0.00111 0.02940 0.05561 176 3S 0.35417 -0.13274 0.45223 -0.69785 -0.18206 177 3PX 0.09577 0.02586 -0.27695 -0.04370 0.09491 178 3PY -0.25447 0.09714 -0.09714 0.63596 0.15809 179 3PZ 0.12328 -0.01236 0.00423 -0.06779 0.34847 180 4XX 0.00989 0.00329 -0.00526 0.01182 -0.00370 181 4YY -0.00593 0.00200 0.00141 0.00028 0.01138 182 4ZZ -0.00501 -0.00280 -0.00160 -0.00597 -0.00469 183 4XY -0.00615 -0.00265 -0.00331 -0.00272 -0.00208 184 4XZ -0.00235 0.00288 -0.00997 -0.00002 -0.00131 185 4YZ 0.00326 -0.00034 0.00226 0.00113 -0.01274 186 16 H 1S 0.02811 0.00573 0.00590 -0.00411 -0.05720 187 2S 0.49202 0.17116 -0.25803 -0.96727 -0.39555 188 3PX -0.00318 0.00147 -0.00207 -0.00157 -0.00137 189 3PY 0.00017 0.00037 0.00019 0.00030 -0.00173 190 3PZ 0.00046 0.00052 -0.00057 -0.00055 -0.00773 191 17 H 1S 0.00053 0.02604 0.01235 -0.00856 -0.03095 192 2S 0.10224 -0.11414 0.20807 -0.51697 -0.92387 193 3PX 0.00128 0.00168 0.00357 -0.00037 0.00087 194 3PY -0.00069 0.00051 -0.00118 0.00144 -0.00253 195 3PZ 0.00084 0.00051 0.00120 -0.00232 -0.00115 196 18 H 1S -0.00053 0.02604 0.01244 0.00843 0.03095 197 2S -0.10229 -0.11414 0.21307 0.51493 0.92365 198 3PX -0.00128 0.00168 0.00358 0.00033 -0.00087 199 3PY -0.00069 -0.00051 0.00120 0.00143 -0.00253 200 3PZ -0.00084 0.00051 0.00122 0.00231 0.00115 201 19 H 1S -0.02810 0.00573 0.00594 0.00405 0.05721 202 2S -0.49195 0.17117 -0.24869 0.96978 0.39588 203 3PX 0.00318 0.00147 -0.00205 0.00159 0.00137 204 3PY 0.00017 -0.00037 -0.00019 0.00031 -0.00173 205 3PZ -0.00046 0.00052 -0.00057 0.00055 0.00773 206 20 H 1S -0.03298 0.00427 -0.04858 -0.01151 -0.00626 207 2S -0.45616 0.12488 -0.48665 0.18915 -0.25995 208 3PX 0.00188 0.00021 -0.00039 0.00110 -0.00002 209 3PY -0.00024 -0.00035 0.00345 0.00017 0.00425 210 3PZ -0.00026 0.00234 0.00090 0.00166 -0.00186 211 21 H 1S 0.01253 0.01962 0.04374 0.01566 0.00815 212 2S -0.36206 0.29113 0.91501 0.44968 -0.60757 213 3PX -0.00228 0.00084 -0.00510 0.00088 -0.00490 214 3PY 0.00085 -0.00082 0.00137 -0.00013 0.00587 215 3PZ 0.00205 -0.00169 -0.00409 -0.00087 -0.00029 216 22 H 1S 0.03298 0.00427 -0.04847 0.01197 0.00626 217 2S 0.45615 0.12487 -0.48840 -0.18443 0.25971 218 3PX -0.00188 0.00021 -0.00040 -0.00110 0.00002 219 3PY -0.00024 0.00035 -0.00345 0.00020 0.00425 220 3PZ 0.00026 0.00234 0.00088 -0.00167 0.00186 221 23 H 1S -0.01254 0.01962 0.04359 -0.01607 -0.00816 222 2S 0.36198 0.29113 0.91067 -0.45837 0.60743 223 3PX 0.00228 0.00084 -0.00511 -0.00083 0.00490 224 3PY 0.00085 0.00082 -0.00137 -0.00011 0.00587 225 3PZ -0.00205 -0.00169 -0.00408 0.00091 0.00029 51 52 53 54 55 V V V V V Eigenvalues -- 0.16319 0.16476 0.18383 0.18534 0.19498 1 1 C 1S 0.03410 -0.03821 -0.01464 -0.06752 0.03407 2 2S -0.03144 0.06636 0.02554 0.08243 -0.02241 3 2PX 0.12317 0.14668 0.10765 -0.02362 -0.00667 4 2PY 0.02991 -0.05367 -0.02048 0.03089 -0.00887 5 2PZ 0.01856 -0.08263 -0.09142 -0.14015 0.00918 6 3S -0.66010 0.52900 0.24881 1.08467 -0.84208 7 3PX 0.32155 0.27923 0.32963 -0.15225 0.14083 8 3PY 0.28777 -0.16545 -0.14111 0.03361 -0.37853 9 3PZ -0.00611 -0.28613 -0.21503 -0.46583 0.00620 10 4XX 0.00472 -0.01200 -0.00256 -0.00011 0.00249 11 4YY -0.00638 0.00702 0.00482 -0.01306 0.00204 12 4ZZ 0.00521 0.00122 0.00008 -0.00673 -0.00209 13 4XY 0.01190 0.01580 0.01022 -0.00020 -0.00072 14 4XZ -0.00896 -0.00949 -0.00819 0.00132 0.00419 15 4YZ -0.00649 -0.01194 0.00139 0.00377 0.00073 16 2 O 1S -0.01469 0.02913 0.02404 0.01122 -0.00655 17 2S 0.01813 -0.06544 -0.03228 -0.01195 -0.00112 18 2PX 0.02105 0.10447 0.09345 -0.03077 -0.00261 19 2PY 0.03608 -0.01914 -0.05041 -0.05075 0.04381 20 2PZ 0.07592 0.10526 -0.00845 -0.01875 0.00520 21 3S 0.20984 -0.28495 -0.33859 -0.16112 0.11796 22 3PX 0.02159 0.14600 0.21952 -0.06583 0.01310 23 3PY 0.09006 -0.04474 -0.09907 -0.07794 0.07953 24 3PZ 0.09584 0.21355 -0.03899 0.00384 0.03011 25 4XX -0.00373 0.00549 0.00091 0.00830 -0.01030 26 4YY -0.00856 -0.00106 0.00661 0.00086 0.00058 27 4ZZ -0.00253 0.00378 0.01475 0.00652 -0.00693 28 4XY -0.00524 0.00700 -0.00374 -0.00402 0.00236 29 4XZ 0.00399 -0.00024 0.00250 0.00503 -0.00240 30 4YZ -0.00299 -0.00792 0.00537 -0.00298 0.00243 31 3 C 1S 0.03230 0.02375 -0.01077 0.00000 0.00001 32 2S -0.05489 -0.04143 0.01001 0.00000 -0.00002 33 2PX 0.10666 0.06950 -0.31604 -0.00011 0.00002 34 2PY -0.00001 0.00001 0.00001 -0.07099 0.01244 35 2PZ 0.06732 -0.20889 0.28391 0.00010 0.00002 36 3S -0.33373 -0.45332 0.07282 -0.00002 -0.00008 37 3PX 0.36687 0.18470 -0.86599 -0.00030 0.00006 38 3PY -0.00003 0.00003 0.00007 -0.28158 0.17689 39 3PZ 0.13180 -0.54824 0.71424 0.00026 0.00006 40 4XX -0.00312 -0.01432 0.00430 0.00000 0.00000 41 4YY 0.01104 0.01083 0.00216 0.00000 0.00000 42 4ZZ -0.00501 0.00522 -0.01033 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 -0.00716 0.00356 44 4XZ 0.00728 -0.00265 -0.00491 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.00703 0.00226 46 4 C 1S 0.03408 -0.03820 -0.01470 0.06750 -0.03405 47 2S -0.03142 0.06635 0.02561 -0.08240 0.02238 48 2PX 0.12312 0.14668 0.10761 0.02370 0.00665 49 2PY -0.02988 0.05369 0.02046 0.03092 -0.00890 50 2PZ 0.01859 -0.08257 -0.09149 0.14012 -0.00922 51 3S -0.66006 0.52879 0.24962 -1.08442 0.84176 52 3PX 0.32147 0.27923 0.32949 0.15247 -0.14085 53 3PY -0.28777 0.16550 0.14111 0.03368 -0.37866 54 3PZ -0.00607 -0.28592 -0.21527 0.46577 -0.00634 55 4XX 0.00472 -0.01200 -0.00257 0.00011 -0.00249 56 4YY -0.00638 0.00702 0.00481 0.01306 -0.00204 57 4ZZ 0.00521 0.00122 0.00008 0.00673 0.00209 58 4XY -0.01191 -0.01580 -0.01022 -0.00020 -0.00072 59 4XZ -0.00896 -0.00949 -0.00819 -0.00133 -0.00419 60 4YZ 0.00649 0.01194 -0.00139 0.00377 0.00074 61 5 H 1S -0.01303 0.02083 -0.05191 -0.00002 0.00000 62 2S 0.06766 0.95843 -1.21990 -0.00043 -0.00001 63 3PX 0.00536 -0.00057 -0.00573 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 -0.00464 0.00078 65 3PZ -0.00057 0.00194 -0.00532 0.00000 0.00000 66 6 H 1S -0.02030 -0.04432 0.03541 0.00001 0.00000 67 2S -0.17642 -0.31509 1.34201 0.00049 0.00001 68 3PX 0.00164 -0.00351 0.00398 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 -0.00293 0.00111 70 3PZ 0.00479 -0.00469 0.00090 0.00000 0.00000 71 7 O 1S -0.01469 0.02913 0.02405 -0.01120 0.00653 72 2S 0.01814 -0.06545 -0.03229 0.01193 0.00114 73 2PX 0.02107 0.10447 0.09343 0.03085 0.00258 74 2PY -0.03609 0.01913 0.05045 -0.05072 0.04376 75 2PZ 0.07591 0.10525 -0.00846 0.01875 -0.00520 76 3S 0.20989 -0.28499 -0.33870 0.16086 -0.11770 77 3PX 0.02160 0.14601 0.21948 0.06603 -0.01317 78 3PY -0.09009 0.04472 0.09912 -0.07789 0.07946 79 3PZ 0.09582 0.21353 -0.03899 -0.00387 -0.03010 80 4XX -0.00373 0.00549 0.00092 -0.00830 0.01029 81 4YY -0.00856 -0.00106 0.00661 -0.00086 -0.00059 82 4ZZ -0.00253 0.00379 0.01476 -0.00651 0.00693 83 4XY 0.00524 -0.00700 0.00374 -0.00401 0.00237 84 4XZ 0.00399 -0.00025 0.00250 -0.00503 0.00240 85 4YZ 0.00299 0.00792 -0.00536 -0.00298 0.00243 86 8 H 1S 0.01459 -0.03768 -0.02264 0.03806 0.00358 87 2S 0.39775 -0.66286 -0.46887 0.98627 -0.19672 88 3PX 0.00400 0.00364 0.00449 0.00066 0.00020 89 3PY -0.00419 -0.00043 0.00243 0.00513 -0.00041 90 3PZ -0.00272 0.00203 0.00143 -0.00224 -0.00030 91 9 H 1S 0.01460 -0.03768 -0.02261 -0.03806 -0.00359 92 2S 0.39777 -0.66313 -0.46821 -0.98653 0.19678 93 3PX 0.00401 0.00364 0.00449 -0.00066 -0.00020 94 3PY 0.00419 0.00043 -0.00243 0.00513 -0.00041 95 3PZ -0.00272 0.00203 0.00143 0.00225 0.00030 96 10 C 1S 0.03447 0.00456 -0.00175 -0.03684 -0.06146 97 2S -0.02918 -0.05617 0.00257 0.06755 0.12259 98 2PX 0.00928 -0.02337 0.03995 0.05795 -0.05315 99 2PY 0.06978 0.01751 -0.01712 -0.04787 -0.04497 100 2PZ -0.00108 -0.02851 -0.00364 -0.00513 0.07104 101 3S -0.69716 -0.02735 0.08133 0.14948 0.55421 102 3PX -0.01322 -0.05312 -0.01835 0.12570 -0.05075 103 3PY 0.34552 0.06381 -0.05383 -0.31510 -0.42709 104 3PZ 0.07514 -0.09267 -0.03731 0.25708 0.56906 105 4XX -0.00457 0.00516 -0.00060 0.00051 0.00114 106 4YY -0.00135 -0.00615 -0.00081 -0.00781 -0.01289 107 4ZZ 0.01289 -0.01180 0.00383 -0.00977 -0.00160 108 4XY 0.00083 -0.00804 0.00068 -0.00164 0.00119 109 4XZ -0.00090 0.00031 -0.00269 -0.00080 -0.00030 110 4YZ 0.00586 0.00350 -0.00606 -0.00141 -0.00555 111 11 C 1S 0.03445 0.00456 -0.00177 0.03685 0.06145 112 2S -0.02914 -0.05616 0.00261 -0.06756 -0.12256 113 2PX 0.00933 -0.02335 0.04001 -0.05792 0.05315 114 2PY -0.06974 -0.01750 0.01715 -0.04788 -0.04495 115 2PZ -0.00106 -0.02851 -0.00365 0.00513 -0.07104 116 3S -0.69679 -0.02728 0.08136 -0.14966 -0.55405 117 3PX -0.01314 -0.05310 -0.01823 -0.12571 0.05069 118 3PY -0.34541 -0.06375 0.05407 -0.31516 -0.42699 119 3PZ 0.07530 -0.09265 -0.03717 -0.25708 -0.56910 120 4XX -0.00457 0.00516 -0.00060 -0.00051 -0.00115 121 4YY -0.00135 -0.00615 -0.00082 0.00781 0.01289 122 4ZZ 0.01288 -0.01180 0.00382 0.00978 0.00161 123 4XY -0.00083 0.00804 -0.00068 -0.00164 0.00120 124 4XZ -0.00090 0.00031 -0.00269 0.00080 0.00030 125 4YZ -0.00586 -0.00350 0.00606 -0.00141 -0.00555 126 12 C 1S -0.10449 0.02005 -0.01519 -0.03052 -0.04270 127 2S 0.11751 -0.02144 0.01192 0.06598 0.08707 128 2PX 0.00373 0.14927 0.03098 0.05367 -0.03973 129 2PY 0.04062 0.02648 -0.01424 0.05866 0.10635 130 2PZ -0.02624 0.01070 -0.06917 0.05202 0.06058 131 3S 1.76800 -0.30154 0.27123 0.34631 0.46519 132 3PX 0.01114 0.44304 0.04639 0.23342 -0.21789 133 3PY 0.21981 0.15859 -0.14797 0.43154 0.67105 134 3PZ -0.05137 0.09106 -0.25597 -0.10761 0.19641 135 4XX -0.00797 0.01117 -0.00070 0.00613 0.00168 136 4YY -0.00105 -0.00564 -0.00080 0.00312 -0.00171 137 4ZZ -0.00968 -0.00145 -0.00268 -0.01244 -0.00699 138 4XY -0.00034 0.01346 0.00531 0.00806 -0.00871 139 4XZ 0.00414 0.00134 0.00306 -0.00277 -0.00009 140 4YZ -0.00183 -0.00223 -0.00440 -0.00027 0.00468 141 13 C 1S 0.04121 -0.00300 0.02437 -0.05139 0.08138 142 2S -0.03108 0.00468 -0.01127 0.03956 -0.09086 143 2PX 0.02683 0.17388 0.06093 -0.09170 0.04111 144 2PY -0.03780 0.00231 -0.03749 -0.03210 0.07803 145 2PZ -0.06826 0.04867 0.03165 0.11835 0.02005 146 3S -0.77106 -0.00719 -0.50809 1.02945 -1.20642 147 3PX -0.06126 0.45411 -0.02933 -0.25028 0.15885 148 3PY -0.29717 -0.00400 -0.12783 -0.42401 0.22071 149 3PZ -0.26861 0.26220 0.07675 0.47906 -0.00312 150 4XX 0.01395 -0.00848 0.00165 -0.00222 0.00232 151 4YY -0.00255 0.00061 0.00275 -0.00724 0.01854 152 4ZZ -0.00062 0.01115 0.00621 -0.00067 0.00554 153 4XY 0.00627 -0.00984 0.00022 -0.00228 0.00189 154 4XZ 0.00538 -0.00436 0.00334 0.00161 0.00421 155 4YZ 0.00693 -0.00967 -0.00717 0.00354 0.00186 156 14 C 1S 0.04118 -0.00302 0.02433 0.05142 -0.08139 157 2S -0.03104 0.00470 -0.01124 -0.03957 0.09086 158 2PX 0.02681 0.17386 0.06087 0.09175 -0.04112 159 2PY 0.03786 -0.00230 0.03753 -0.03206 0.07801 160 2PZ -0.06829 0.04863 0.03172 -0.11837 -0.02002 161 3S -0.77040 -0.00678 -0.50728 -1.03000 1.20669 162 3PX -0.06129 0.45408 -0.02947 0.25021 -0.15883 163 3PY 0.29744 0.00405 0.12822 -0.42386 0.22063 164 3PZ -0.26872 0.26210 0.07706 -0.47915 0.00322 165 4XX 0.01395 -0.00848 0.00165 0.00222 -0.00232 166 4YY -0.00256 0.00060 0.00274 0.00725 -0.01854 167 4ZZ -0.00062 0.01115 0.00621 0.00067 -0.00554 168 4XY -0.00627 0.00984 -0.00022 -0.00228 0.00189 169 4XZ 0.00538 -0.00436 0.00334 -0.00161 -0.00422 170 4YZ -0.00693 0.00967 0.00716 0.00354 0.00187 171 15 C 1S -0.10451 0.02005 -0.01521 0.03050 0.04271 172 2S 0.11755 -0.02143 0.01198 -0.06596 -0.08707 173 2PX 0.00377 0.14928 0.03104 -0.05370 0.03981 174 2PY -0.04056 -0.02648 0.01420 0.05866 0.10638 175 2PZ -0.02625 0.01069 -0.06915 -0.05203 -0.06061 176 3S 1.76801 -0.30151 0.27156 -0.34582 -0.46534 177 3PX 0.01123 0.44310 0.04661 -0.23353 0.21818 178 3PY -0.21972 -0.15864 0.14765 0.43159 0.67110 179 3PZ -0.05132 0.09111 -0.25606 0.10757 -0.19649 180 4XX -0.00797 0.01116 -0.00070 -0.00613 -0.00168 181 4YY -0.00104 -0.00563 -0.00079 -0.00312 0.00171 182 4ZZ -0.00968 -0.00145 -0.00269 0.01243 0.00700 183 4XY 0.00034 -0.01347 -0.00531 0.00806 -0.00872 184 4XZ 0.00414 0.00134 0.00306 0.00277 0.00010 185 4YZ 0.00183 0.00222 0.00440 -0.00027 0.00468 186 16 H 1S -0.01040 -0.02596 0.00078 -0.00936 -0.05111 187 2S -0.88156 -0.09006 0.03164 -0.58363 -0.96529 188 3PX -0.00061 0.00753 0.00325 0.00696 -0.00695 189 3PY -0.00184 -0.00009 -0.00121 -0.00038 -0.00231 190 3PZ -0.00074 0.00022 -0.00266 0.00104 0.00366 191 17 H 1S 0.01947 -0.03236 0.03311 0.03991 0.02730 192 2S 0.45071 0.16102 0.00235 0.54799 1.03523 193 3PX 0.00015 0.00123 0.00014 -0.00199 0.00243 194 3PY -0.00520 -0.00085 0.00095 -0.00042 0.00258 195 3PZ 0.00455 -0.00132 0.00092 0.00451 0.00202 196 18 H 1S 0.01949 -0.03235 0.03314 -0.03989 -0.02730 197 2S 0.45114 0.16111 0.00267 -0.54786 -1.03533 198 3PX 0.00015 0.00123 0.00014 0.00199 -0.00243 199 3PY 0.00520 0.00085 -0.00095 -0.00042 0.00258 200 3PZ 0.00455 -0.00132 0.00093 -0.00451 -0.00202 201 19 H 1S -0.01038 -0.02595 0.00077 0.00936 0.05111 202 2S -0.88143 -0.09005 0.03118 0.58347 0.96544 203 3PX -0.00060 0.00753 0.00325 -0.00696 0.00695 204 3PY 0.00184 0.00009 0.00121 -0.00038 -0.00231 205 3PZ -0.00074 0.00022 -0.00266 -0.00104 -0.00366 206 20 H 1S 0.01940 0.01029 -0.01221 0.00363 0.00578 207 2S 0.55064 0.37233 0.21382 0.76201 -0.48746 208 3PX -0.00438 0.00182 -0.00170 -0.00085 -0.00007 209 3PY 0.00276 -0.00088 0.00186 -0.00322 0.00639 210 3PZ -0.00164 0.00516 0.00186 0.00065 -0.00175 211 21 H 1S -0.02456 0.06446 0.02862 -0.01286 -0.02003 212 2S 0.01489 0.37478 0.34754 -0.26917 -0.45805 213 3PX -0.00066 0.00199 -0.00193 -0.00162 0.00180 214 3PY 0.00355 -0.00205 -0.00140 -0.00055 0.00557 215 3PZ -0.00168 -0.00051 -0.00212 -0.00062 0.00305 216 22 H 1S 0.01939 0.01029 -0.01221 -0.00364 -0.00577 217 2S 0.55074 0.37241 0.21429 -0.76170 0.48729 218 3PX -0.00438 0.00182 -0.00170 0.00085 0.00007 219 3PY -0.00276 0.00089 -0.00186 -0.00322 0.00639 220 3PZ -0.00164 0.00516 0.00186 -0.00064 0.00175 221 23 H 1S -0.02456 0.06446 0.02861 0.01287 0.02003 222 2S 0.01515 0.37500 0.34739 0.26934 0.45803 223 3PX -0.00066 0.00200 -0.00194 0.00162 -0.00180 224 3PY -0.00355 0.00205 0.00140 -0.00055 0.00558 225 3PZ -0.00168 -0.00051 -0.00212 0.00062 -0.00305 56 57 58 59 60 V V V V V Eigenvalues -- 0.20580 0.21101 0.22338 0.22812 0.23737 1 1 C 1S 0.05504 -0.02803 0.01944 -0.06157 0.05324 2 2S -0.07749 0.02839 -0.03552 0.10251 -0.07937 3 2PX -0.05395 -0.09583 -0.03613 -0.06875 0.00545 4 2PY 0.07624 -0.03318 -0.01646 -0.00140 0.13740 5 2PZ -0.07638 0.06932 -0.06620 0.01116 -0.08387 6 3S -0.92393 0.61300 -0.21612 0.77329 -0.88176 7 3PX -0.17867 -0.50164 0.04584 -0.18012 0.20743 8 3PY 0.41864 -0.13549 -0.02406 0.05802 0.26619 9 3PZ -0.33430 0.21546 -0.36860 -0.10183 -0.28980 10 4XX 0.00991 -0.01080 0.00176 -0.01451 0.00846 11 4YY -0.00921 0.00571 -0.00805 -0.00710 0.00734 12 4ZZ -0.00019 0.00526 0.00854 0.00385 -0.00577 13 4XY 0.00175 -0.01010 -0.01964 0.00230 -0.00309 14 4XZ 0.00276 0.00789 -0.00917 -0.00220 -0.00102 15 4YZ -0.02262 0.00683 -0.00981 0.00154 -0.01647 16 2 O 1S -0.04608 0.02784 0.01290 -0.00600 0.03600 17 2S 0.04833 -0.03584 -0.01109 -0.00150 -0.03921 18 2PX -0.07605 -0.01113 -0.08041 0.07449 -0.17710 19 2PY 0.09845 -0.11979 -0.04931 -0.00323 -0.21233 20 2PZ -0.04580 -0.10736 -0.00800 0.02762 -0.02812 21 3S 0.68334 -0.35996 -0.19426 0.11850 -0.58016 22 3PX -0.21605 -0.05322 -0.14002 0.08596 -0.33012 23 3PY 0.18359 -0.23140 -0.15841 0.02764 -0.49208 24 3PZ -0.08744 -0.19295 -0.02418 0.05530 -0.07843 25 4XX -0.01990 0.01580 0.00284 0.00164 0.00658 26 4YY -0.01745 0.00858 0.00372 -0.00527 0.01071 27 4ZZ -0.02021 0.00828 0.00952 -0.00802 0.02132 28 4XY -0.00500 0.00489 0.00783 -0.00185 0.00665 29 4XZ 0.00013 -0.00445 -0.00555 0.00000 -0.01350 30 4YZ -0.00543 0.00728 0.00041 -0.00036 -0.00369 31 3 C 1S 0.02581 -0.07569 -0.03699 0.00007 -0.10127 32 2S -0.05497 0.13039 0.07246 -0.00011 0.13289 33 2PX 0.01828 -0.13053 -0.12338 0.00008 -0.09437 34 2PY -0.00005 0.00003 0.00001 0.08070 0.00003 35 2PZ 0.17868 -0.04174 -0.05361 0.00015 -0.19820 36 3S -0.21605 0.96996 0.41622 -0.00099 1.45605 37 3PX 0.09319 -0.52600 -0.34724 0.00041 -0.52403 38 3PY -0.00014 0.00011 0.00004 0.21417 0.00002 39 3PZ 0.40844 -0.17181 -0.24546 0.00054 -0.82478 40 4XX 0.00045 0.00636 -0.00094 -0.00001 0.00786 41 4YY -0.00049 -0.01462 -0.00561 0.00002 -0.02478 42 4ZZ -0.00050 0.00122 0.00791 -0.00001 0.01206 43 4XY 0.00000 0.00000 0.00000 0.00055 0.00000 44 4XZ 0.01354 -0.01540 -0.00540 0.00002 -0.01966 45 4YZ 0.00000 0.00000 0.00000 0.00525 0.00000 46 4 C 1S 0.05503 -0.02801 0.01945 0.06155 0.05331 47 2S -0.07746 0.02833 -0.03552 -0.10246 -0.07947 48 2PX -0.05401 -0.09575 -0.03612 0.06881 0.00546 49 2PY -0.07622 0.03316 0.01644 -0.00130 -0.13731 50 2PZ -0.07632 0.06924 -0.06618 -0.01110 -0.08379 51 3S -0.92402 0.61296 -0.21615 -0.77311 -0.88279 52 3PX -0.17875 -0.50155 0.04585 0.18027 0.20751 53 3PY -0.41858 0.13542 0.02401 0.05802 -0.26587 54 3PZ -0.33423 0.21532 -0.36859 0.10197 -0.28946 55 4XX 0.00990 -0.01080 0.00176 0.01451 0.00847 56 4YY -0.00922 0.00571 -0.00805 0.00709 0.00736 57 4ZZ -0.00018 0.00526 0.00854 -0.00385 -0.00577 58 4XY -0.00175 0.01010 0.01964 0.00229 0.00309 59 4XZ 0.00276 0.00789 -0.00917 0.00219 -0.00102 60 4YZ 0.02262 -0.00683 0.00981 0.00153 0.01648 61 5 H 1S -0.00299 0.00068 0.02524 -0.00003 0.04547 62 2S -0.36910 -0.38564 -0.01268 -0.00006 0.14929 63 3PX 0.00770 -0.00860 -0.00340 0.00001 -0.01118 64 3PY 0.00000 0.00000 0.00000 0.00365 0.00000 65 3PZ -0.00201 -0.00371 -0.00044 0.00000 -0.00161 66 6 H 1S 0.01118 0.02928 0.01597 -0.00003 0.05296 67 2S 0.26741 0.02463 0.13175 0.00025 -0.42693 68 3PX 0.00410 -0.00328 -0.00114 0.00000 -0.00523 69 3PY 0.00000 0.00000 0.00000 0.00283 0.00000 70 3PZ 0.00857 -0.00698 -0.00465 0.00001 -0.01197 71 7 O 1S -0.04608 0.02784 0.01290 0.00594 0.03600 72 2S 0.04833 -0.03584 -0.01110 0.00156 -0.03920 73 2PX -0.07600 -0.01118 -0.08041 -0.07430 -0.17712 74 2PY -0.09848 0.11982 0.04932 -0.00352 0.21230 75 2PZ -0.04579 -0.10735 -0.00800 -0.02754 -0.02813 76 3S 0.68350 -0.36007 -0.19430 -0.11761 -0.58016 77 3PX -0.21597 -0.05328 -0.14003 -0.08562 -0.33011 78 3PY -0.18364 0.23146 0.15844 0.02701 0.49204 79 3PZ -0.08743 -0.19294 -0.02419 -0.05513 -0.07844 80 4XX -0.01990 0.01580 0.00284 -0.00166 0.00657 81 4YY -0.01745 0.00859 0.00372 0.00525 0.01072 82 4ZZ -0.02022 0.00829 0.00953 0.00799 0.02132 83 4XY 0.00500 -0.00489 -0.00783 -0.00184 -0.00666 84 4XZ 0.00013 -0.00445 -0.00555 0.00002 -0.01350 85 4YZ 0.00543 -0.00727 -0.00041 -0.00036 0.00368 86 8 H 1S -0.03673 0.01153 0.00382 0.00411 -0.07208 87 2S 0.14034 -0.03142 -0.17222 0.42089 0.08950 88 3PX -0.00413 -0.00278 0.00685 0.00003 0.00048 89 3PY -0.00964 0.00134 -0.00647 0.00122 -0.00486 90 3PZ -0.00286 -0.00032 -0.00380 -0.00248 -0.00273 91 9 H 1S -0.03673 0.01153 0.00382 -0.00407 -0.07209 92 2S 0.14020 -0.03134 -0.17232 -0.42083 0.08883 93 3PX -0.00413 -0.00278 0.00685 -0.00003 0.00048 94 3PY 0.00964 -0.00134 0.00647 0.00122 0.00486 95 3PZ -0.00286 -0.00032 -0.00380 0.00248 -0.00273 96 10 C 1S 0.00338 0.03188 0.04694 -0.00807 -0.01926 97 2S 0.02203 -0.06633 -0.03933 0.02035 0.01012 98 2PX -0.01401 0.01040 -0.01094 0.01201 -0.05543 99 2PY 0.03916 0.11899 0.04912 0.00763 -0.06103 100 2PZ -0.05030 -0.06949 0.22365 0.01202 -0.05897 101 3S -0.17228 -0.74880 -0.95164 0.07974 0.42877 102 3PX -0.14315 0.00450 0.04038 0.10185 -0.05450 103 3PY 0.11052 0.45588 0.28844 0.00125 -0.17029 104 3PZ -0.15913 -0.22472 0.87873 0.05241 -0.16585 105 4XX -0.00286 0.00645 -0.00466 0.00000 0.00185 106 4YY 0.00670 0.00193 -0.00663 -0.00199 -0.00297 107 4ZZ 0.00335 -0.01178 0.01735 0.00240 -0.00243 108 4XY -0.01367 0.00630 -0.00240 0.00161 -0.00736 109 4XZ -0.00528 -0.00186 0.00113 0.00171 -0.00043 110 4YZ -0.00114 0.00891 0.02610 -0.00081 -0.01372 111 11 C 1S 0.00337 0.03188 0.04695 0.00806 -0.01924 112 2S 0.02205 -0.06635 -0.03934 -0.02032 0.01009 113 2PX -0.01400 0.01039 -0.01093 -0.01196 -0.05543 114 2PY -0.03914 -0.11900 -0.04911 0.00763 0.06107 115 2PZ -0.05027 -0.06951 0.22366 -0.01200 -0.05901 116 3S -0.17229 -0.74878 -0.95170 -0.07970 0.42841 117 3PX -0.14312 0.00443 0.04036 -0.10186 -0.05462 118 3PY -0.11035 -0.45603 -0.28843 0.00131 0.17048 119 3PZ -0.15898 -0.22485 0.87881 -0.05239 -0.16604 120 4XX -0.00286 0.00645 -0.00466 -0.00001 0.00186 121 4YY 0.00670 0.00193 -0.00663 0.00200 -0.00296 122 4ZZ 0.00334 -0.01178 0.01735 -0.00239 -0.00243 123 4XY 0.01367 -0.00630 0.00240 0.00161 0.00736 124 4XZ -0.00528 -0.00186 0.00113 -0.00171 -0.00043 125 4YZ 0.00114 -0.00891 -0.02610 -0.00082 0.01371 126 12 C 1S 0.00848 0.01855 -0.05473 -0.02322 -0.02728 127 2S -0.00079 -0.01520 0.04747 0.04350 0.01250 128 2PX 0.26954 -0.04788 0.06098 0.05043 0.01397 129 2PY 0.05492 0.17744 -0.16721 0.04148 0.01055 130 2PZ 0.00805 0.16120 0.20748 -0.04974 -0.18000 131 3S -0.18940 -0.30433 1.02619 0.31605 0.51938 132 3PX 0.98633 -0.16340 0.30426 0.17525 0.36928 133 3PY 0.35191 0.77235 -0.78219 0.32264 0.00236 134 3PZ 0.05865 0.72032 0.84008 0.01261 -0.64515 135 4XX -0.00445 0.00713 0.00073 -0.01394 -0.01128 136 4YY 0.00497 -0.00313 0.00556 0.00594 -0.00010 137 4ZZ 0.00294 -0.00268 -0.01486 0.00545 0.00312 138 4XY 0.00727 -0.00486 0.00490 0.01323 0.00480 139 4XZ 0.00691 -0.00343 -0.00037 0.00719 0.00518 140 4YZ 0.00075 0.00383 0.01526 0.00533 -0.00779 141 13 C 1S -0.04754 -0.01545 -0.00165 -0.02511 0.01040 142 2S 0.02490 0.01444 -0.00698 0.01264 -0.02947 143 2PX -0.00594 0.04559 0.01001 0.16320 -0.04407 144 2PY 0.09012 0.01171 0.04978 -0.19198 0.01142 145 2PZ 0.09752 -0.00101 0.02054 -0.16661 0.00781 146 3S 1.02444 0.29564 0.14142 0.52839 -0.12068 147 3PX 0.34226 0.39038 -0.03212 0.72007 -0.19014 148 3PY 0.28730 -0.00969 0.15085 -0.92339 -0.07285 149 3PZ 0.40673 -0.01204 -0.09682 -0.64304 0.10659 150 4XX -0.00118 -0.01227 0.00418 0.01039 0.01229 151 4YY -0.00595 0.00118 -0.00778 -0.01368 -0.00655 152 4ZZ -0.00535 0.01038 0.00247 0.00333 -0.00996 153 4XY -0.01076 -0.00064 -0.01783 0.00473 0.01054 154 4XZ -0.01787 -0.00613 0.01000 -0.00339 -0.00040 155 4YZ -0.01140 0.00790 0.00059 -0.00472 -0.00426 156 14 C 1S -0.04751 -0.01546 -0.00164 0.02510 0.01044 157 2S 0.02487 0.01446 -0.00698 -0.01261 -0.02949 158 2PX -0.00590 0.04551 0.00996 -0.16318 -0.04426 159 2PY -0.09010 -0.01181 -0.04984 -0.19196 -0.01151 160 2PZ 0.09748 -0.00094 0.02057 0.16660 0.00801 161 3S 1.02397 0.29586 0.14124 -0.52833 -0.12144 162 3PX 0.34239 0.39008 -0.03232 -0.72007 -0.19101 163 3PY -0.28728 0.00933 -0.15113 -0.92342 0.07221 164 3PZ 0.40652 -0.01176 -0.09670 0.64301 0.10733 165 4XX -0.00117 -0.01228 0.00418 -0.01040 0.01229 166 4YY -0.00594 0.00118 -0.00778 0.01369 -0.00654 167 4ZZ -0.00535 0.01038 0.00247 -0.00332 -0.00996 168 4XY 0.01076 0.00064 0.01783 0.00474 -0.01054 169 4XZ -0.01787 -0.00612 0.01000 0.00339 -0.00040 170 4YZ 0.01141 -0.00790 -0.00059 -0.00471 0.00425 171 15 C 1S 0.00845 0.01858 -0.05473 0.02324 -0.02728 172 2S -0.00074 -0.01525 0.04747 -0.04351 0.01250 173 2PX 0.26956 -0.04792 0.06099 -0.05036 0.01393 174 2PY -0.05495 -0.17744 0.16722 0.04150 -0.01046 175 2PZ 0.00801 0.16123 0.20750 0.04979 -0.18000 176 3S -0.18916 -0.30462 1.02605 -0.31629 0.51947 177 3PX 0.98627 -0.16349 0.30427 -0.17525 0.36910 178 3PY -0.35208 -0.77220 0.78225 0.32274 -0.00196 179 3PZ 0.05857 0.72028 0.84006 -0.01259 -0.64528 180 4XX -0.00445 0.00714 0.00073 0.01395 -0.01127 181 4YY 0.00497 -0.00313 0.00556 -0.00594 -0.00010 182 4ZZ 0.00294 -0.00268 -0.01486 -0.00545 0.00311 183 4XY -0.00727 0.00486 -0.00490 0.01323 -0.00479 184 4XZ 0.00692 -0.00343 -0.00037 -0.00719 0.00517 185 4YZ -0.00075 -0.00383 -0.01525 0.00533 0.00780 186 16 H 1S 0.01190 -0.02652 0.03692 0.01057 -0.00396 187 2S -0.27599 -0.78380 0.47952 -0.40545 -0.16617 188 3PX 0.00565 -0.00159 0.00250 0.00869 0.00251 189 3PY 0.00191 -0.00053 -0.00042 -0.00021 -0.00166 190 3PZ 0.00097 0.00487 0.00734 0.00154 -0.00706 191 17 H 1S 0.01333 -0.02681 -0.04049 -0.01072 0.02713 192 2S 0.29580 0.77924 -0.39707 0.08271 -0.05552 193 3PX 0.00023 -0.00036 -0.00029 -0.00089 -0.00124 194 3PY 0.00207 -0.00150 -0.01262 0.00152 0.00383 195 3PZ 0.00056 0.00088 0.00521 -0.00059 -0.00073 196 18 H 1S 0.01334 -0.02681 -0.04049 0.01073 0.02715 197 2S 0.29605 0.77903 -0.39697 -0.08279 -0.05571 198 3PX 0.00022 -0.00036 -0.00029 0.00089 -0.00123 199 3PY -0.00207 0.00150 0.01262 0.00152 -0.00383 200 3PZ 0.00056 0.00088 0.00521 0.00059 -0.00073 201 19 H 1S 0.01189 -0.02652 0.03691 -0.01055 -0.00394 202 2S -0.27625 -0.78350 0.47967 0.40565 -0.16577 203 3PX 0.00565 -0.00159 0.00250 -0.00869 0.00250 204 3PY -0.00191 0.00053 0.00042 -0.00021 0.00166 205 3PZ 0.00097 0.00487 0.00734 -0.00153 -0.00706 206 20 H 1S 0.05769 0.01000 0.01712 -0.06880 0.00248 207 2S -0.37984 0.16033 -0.04871 -1.28844 -0.09891 208 3PX 0.00229 0.00629 -0.00050 0.00343 -0.00530 209 3PY 0.00028 -0.00272 -0.00456 -0.00394 0.00588 210 3PZ 0.00010 0.00508 -0.00253 -0.00138 -0.00380 211 21 H 1S 0.01806 0.01715 0.02424 0.00445 -0.01969 212 2S 0.02270 -0.07458 -0.02367 0.50723 0.10312 213 3PX 0.00720 0.00339 -0.00766 -0.00432 0.00149 214 3PY -0.00461 0.00372 0.00219 -0.00556 -0.00199 215 3PZ 0.00264 -0.00150 -0.00207 0.00216 0.00164 216 22 H 1S 0.05768 0.01004 0.01713 0.06880 0.00253 217 2S -0.38033 0.16105 -0.04840 1.28847 -0.09769 218 3PX 0.00229 0.00628 -0.00050 -0.00343 -0.00530 219 3PY -0.00028 0.00272 0.00456 -0.00394 -0.00588 220 3PZ 0.00010 0.00508 -0.00252 0.00138 -0.00380 221 23 H 1S 0.01806 0.01715 0.02424 -0.00445 -0.01971 222 2S 0.02267 -0.07463 -0.02374 -0.50727 0.10229 223 3PX 0.00720 0.00339 -0.00766 0.00432 0.00150 224 3PY 0.00461 -0.00372 -0.00219 -0.00556 0.00198 225 3PZ 0.00264 -0.00150 -0.00207 -0.00216 0.00164 61 62 63 64 65 V V V V V Eigenvalues -- 0.23950 0.25614 0.28254 0.31530 0.34350 1 1 C 1S 0.02280 -0.05667 -0.05350 0.03222 -0.02677 2 2S -0.04150 0.07063 0.04906 -0.06493 0.04812 3 2PX 0.00361 0.02926 -0.04769 -0.26746 -0.12898 4 2PY -0.05487 0.33603 -0.04617 0.04922 -0.19131 5 2PZ 0.09792 0.15058 0.11758 0.00274 0.23409 6 3S -0.35949 0.93877 1.03387 -0.27919 0.38291 7 3PX 0.17052 0.22622 -0.37974 -1.06653 -0.29061 8 3PY -0.25376 1.32046 0.08209 0.21043 -0.71696 9 3PZ 0.40255 0.55445 0.39448 0.16043 0.82141 10 4XX -0.00123 0.00896 -0.01268 0.01895 -0.00285 11 4YY 0.00652 -0.02561 0.00013 -0.00084 0.00986 12 4ZZ 0.00436 0.01503 0.00360 -0.01628 -0.00616 13 4XY 0.00147 -0.00185 0.00373 0.00399 -0.00173 14 4XZ -0.00054 -0.00492 0.00176 0.01397 0.00621 15 4YZ -0.00130 -0.00332 -0.00557 -0.00046 0.00195 16 2 O 1S -0.00096 0.02476 0.00397 -0.01922 0.00459 17 2S 0.00758 -0.01337 -0.02751 0.03470 0.00736 18 2PX 0.04776 -0.02376 0.12555 -0.22882 0.05539 19 2PY 0.03451 -0.09644 0.02741 -0.01773 0.01147 20 2PZ 0.02767 -0.02811 0.00006 -0.16596 0.01227 21 3S -0.02044 -0.49972 0.03583 0.26697 -0.08961 22 3PX 0.15191 -0.01838 0.18243 -0.48917 0.21138 23 3PY 0.06306 -0.26817 0.02696 -0.06279 0.08279 24 3PZ 0.04355 -0.11839 -0.00080 -0.33919 -0.00194 25 4XX -0.00358 0.01506 0.00164 -0.00465 0.01080 26 4YY 0.00513 0.00116 -0.00658 -0.00482 0.00896 27 4ZZ 0.00002 0.01806 -0.01064 -0.00409 -0.00151 28 4XY 0.00513 -0.01710 0.00449 -0.00557 0.00839 29 4XZ -0.00393 -0.00471 -0.00554 -0.00027 0.00058 30 4YZ 0.00404 -0.01038 -0.00386 -0.00459 0.01110 31 3 C 1S -0.00001 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 -0.00001 0.00000 0.00000 -0.00001 33 2PX -0.00001 0.00000 0.00000 -0.00001 -0.00001 34 2PY 0.04370 -0.00496 0.08421 -0.14574 -0.02281 35 2PZ -0.00002 0.00001 0.00001 -0.00001 0.00001 36 3S 0.00020 -0.00006 0.00008 0.00001 0.00004 37 3PX -0.00007 0.00001 -0.00002 -0.00001 -0.00001 38 3PY 0.28281 -0.59933 0.22537 -0.74429 0.28849 39 3PZ -0.00010 0.00001 -0.00004 -0.00005 -0.00002 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00419 -0.00542 -0.00028 -0.00411 -0.00348 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00503 -0.00676 0.01419 -0.00976 0.00300 46 4 C 1S -0.02279 0.05667 0.05353 -0.03221 0.02679 47 2S 0.04147 -0.07062 -0.04909 0.06492 -0.04812 48 2PX -0.00359 -0.02926 0.04770 0.26748 0.12898 49 2PY -0.05491 0.33607 -0.04620 0.04921 -0.19129 50 2PZ -0.09796 -0.15056 -0.11762 -0.00274 -0.23411 51 3S 0.35911 -0.93869 -1.03453 0.27901 -0.38357 52 3PX -0.17040 -0.22620 0.37998 1.06665 0.29083 53 3PY -0.25384 1.32055 0.08193 0.21040 -0.71711 54 3PZ -0.40271 -0.55436 -0.39471 -0.16050 -0.82175 55 4XX 0.00123 -0.00896 0.01268 -0.01895 0.00285 56 4YY -0.00651 0.02561 -0.00013 0.00084 -0.00987 57 4ZZ -0.00436 -0.01502 -0.00360 0.01628 0.00616 58 4XY 0.00147 -0.00185 0.00373 0.00399 -0.00173 59 4XZ 0.00054 0.00492 -0.00176 -0.01398 -0.00621 60 4YZ -0.00129 -0.00332 -0.00556 -0.00046 0.00196 61 5 H 1S 0.00001 0.00000 0.00001 0.00000 0.00001 62 2S 0.00002 -0.00001 0.00001 0.00001 0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00392 -0.00295 0.00711 -0.01024 0.00251 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00001 0.00000 0.00000 0.00000 -0.00001 67 2S -0.00006 0.00002 -0.00002 0.00000 0.00001 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00143 -0.00457 0.00127 -0.00673 -0.00213 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00097 -0.02476 -0.00397 0.01922 -0.00459 72 2S -0.00759 0.01338 0.02751 -0.03470 -0.00737 73 2PX -0.04781 0.02378 -0.12559 0.22882 -0.05540 74 2PY 0.03457 -0.09646 0.02743 -0.01774 0.01147 75 2PZ -0.02766 0.02811 -0.00005 0.16597 -0.01226 76 3S 0.02029 0.49976 -0.03583 -0.26700 0.08964 77 3PX -0.15202 0.01840 -0.18253 0.48916 -0.21144 78 3PY 0.06321 -0.26823 0.02703 -0.06281 0.08284 79 3PZ -0.04356 0.11838 0.00082 0.33920 0.00196 80 4XX 0.00358 -0.01506 -0.00164 0.00465 -0.01080 81 4YY -0.00513 -0.00116 0.00658 0.00483 -0.00897 82 4ZZ -0.00001 -0.01807 0.01064 0.00409 0.00151 83 4XY 0.00513 -0.01710 0.00449 -0.00557 0.00839 84 4XZ 0.00392 0.00471 0.00554 0.00027 -0.00059 85 4YZ 0.00405 -0.01038 -0.00385 -0.00459 0.01111 86 8 H 1S -0.02547 -0.05057 -0.00725 0.03071 -0.00207 87 2S -0.48662 -0.86106 -0.03152 -0.29908 -0.37620 88 3PX -0.00239 -0.00449 0.00185 0.01500 0.00146 89 3PY -0.00396 0.00968 0.00128 -0.00100 -0.00837 90 3PZ 0.00089 0.00630 -0.00066 -0.00178 -0.00236 91 9 H 1S 0.02544 0.05058 0.00722 -0.03072 0.00203 92 2S 0.48663 0.86099 0.03155 0.29905 0.37619 93 3PX 0.00239 0.00449 -0.00185 -0.01500 -0.00146 94 3PY -0.00396 0.00968 0.00128 -0.00100 -0.00837 95 3PZ -0.00089 -0.00630 0.00066 0.00178 0.00236 96 10 C 1S 0.00124 0.00758 0.04572 0.00552 0.02148 97 2S -0.00475 0.00368 -0.06386 0.00350 -0.00630 98 2PX -0.05789 -0.03786 0.01856 -0.00006 0.16151 99 2PY -0.01793 0.02493 -0.07724 -0.11358 0.00324 100 2PZ -0.09940 0.13886 0.09394 -0.13310 0.07285 101 3S -0.08390 -0.14573 -1.31189 -0.45011 -0.67657 102 3PX -0.18632 -0.04036 -0.04234 0.04080 0.42677 103 3PY -0.01593 -0.04054 -1.03590 -0.85987 -0.17794 104 3PZ -0.49037 0.72943 0.31954 -0.79330 0.55575 105 4XX -0.00241 0.00258 0.00881 0.00303 0.00191 106 4YY 0.00366 -0.00347 0.00874 0.01140 0.00243 107 4ZZ -0.00196 0.00453 -0.02099 -0.01305 -0.00175 108 4XY 0.00155 0.00196 -0.00173 0.00240 -0.00090 109 4XZ -0.00812 -0.00669 -0.00452 0.00248 0.01218 110 4YZ 0.00577 -0.00719 -0.00035 0.00730 -0.00307 111 11 C 1S -0.00125 -0.00758 -0.04572 -0.00552 -0.02148 112 2S 0.00476 -0.00368 0.06387 -0.00349 0.00633 113 2PX 0.05787 0.03786 -0.01858 0.00005 -0.16151 114 2PY -0.01791 0.02494 -0.07722 -0.11358 0.00325 115 2PZ 0.09937 -0.13884 -0.09394 0.13309 -0.07286 116 3S 0.08417 0.14565 1.31193 0.45016 0.67660 117 3PX 0.18629 0.04037 0.04221 -0.04088 -0.42683 118 3PY -0.01585 -0.04053 -1.03586 -0.85987 -0.17783 119 3PZ 0.49026 -0.72934 -0.31954 0.79326 -0.55575 120 4XX 0.00241 -0.00258 -0.00881 -0.00303 -0.00192 121 4YY -0.00366 0.00346 -0.00874 -0.01140 -0.00243 122 4ZZ 0.00196 -0.00453 0.02100 0.01306 0.00176 123 4XY 0.00155 0.00196 -0.00172 0.00240 -0.00090 124 4XZ 0.00812 0.00669 0.00452 -0.00248 -0.01218 125 4YZ 0.00577 -0.00719 -0.00035 0.00730 -0.00306 126 12 C 1S -0.02361 0.02163 -0.07331 -0.03966 0.00986 127 2S 0.01351 -0.01422 0.08569 0.01239 0.00717 128 2PX -0.07376 -0.02771 -0.07216 0.04486 0.29631 129 2PY 0.00981 -0.00883 -0.10261 -0.05355 0.00785 130 2PZ -0.01698 -0.00165 -0.10508 0.06088 -0.07593 131 3S 0.59921 -0.65867 1.42227 1.25280 -0.42827 132 3PX 0.02294 0.11279 -0.25286 0.20266 1.40320 133 3PY 0.07202 -0.00124 -0.39231 -0.48746 0.32598 134 3PZ 0.04484 -0.21382 -0.78768 0.27842 -0.48663 135 4XX -0.00689 0.00058 -0.02256 0.01719 -0.00655 136 4YY 0.01322 -0.01304 0.01608 0.00731 0.00215 137 4ZZ -0.00751 0.01204 0.00088 -0.02529 0.00362 138 4XY 0.01133 0.01872 -0.00263 0.00876 0.01222 139 4XZ -0.00714 -0.00345 -0.00041 0.00641 0.01751 140 4YZ 0.00739 -0.01111 -0.01909 -0.00525 -0.00734 141 13 C 1S -0.00679 0.00278 0.05049 0.01113 -0.01488 142 2S 0.00561 0.00064 -0.03949 0.03997 -0.00457 143 2PX -0.03494 0.04779 -0.19863 0.14867 0.10648 144 2PY -0.28657 -0.03409 -0.03004 -0.01253 0.12689 145 2PZ 0.17199 0.05832 -0.09203 0.00015 0.14661 146 3S 0.15049 -0.05596 -0.96348 -0.57257 0.48983 147 3PX -0.19702 0.13028 -0.98845 0.06360 0.55952 148 3PY -1.07662 -0.10255 0.12797 0.10733 0.44738 149 3PZ 0.68433 0.22987 -0.45391 -0.17493 0.79810 150 4XX 0.01374 0.00191 0.01483 -0.00605 0.00517 151 4YY -0.01873 -0.00166 0.00106 0.00024 0.00678 152 4ZZ 0.01088 0.00430 -0.00747 0.01176 -0.01077 153 4XY -0.00122 0.00258 -0.00514 0.00046 0.00036 154 4XZ 0.00121 0.00003 0.00756 0.01186 -0.01624 155 4YZ 0.00503 -0.00007 -0.00525 -0.00170 -0.00255 156 14 C 1S 0.00680 -0.00278 -0.05049 -0.01113 0.01488 157 2S -0.00562 -0.00064 0.03949 -0.03997 0.00457 158 2PX 0.03490 -0.04778 0.19863 -0.14868 -0.10645 159 2PY -0.28657 -0.03410 -0.03008 -0.01253 0.12689 160 2PZ -0.17199 -0.05831 0.09204 -0.00014 -0.14659 161 3S -0.15054 0.05599 0.96350 0.57254 -0.48982 162 3PX 0.19685 -0.13028 0.98845 -0.06362 -0.55953 163 3PY -1.07658 -0.10256 0.12787 0.10734 0.44745 164 3PZ -0.68429 -0.22987 0.45397 0.17493 -0.79801 165 4XX -0.01373 -0.00192 -0.01482 0.00605 -0.00517 166 4YY 0.01873 0.00166 -0.00107 -0.00024 -0.00678 167 4ZZ -0.01089 -0.00430 0.00747 -0.01176 0.01077 168 4XY -0.00122 0.00259 -0.00514 0.00046 0.00036 169 4XZ -0.00121 -0.00003 -0.00756 -0.01186 0.01624 170 4YZ 0.00503 -0.00006 -0.00524 -0.00170 -0.00255 171 15 C 1S 0.02360 -0.02163 0.07329 0.03965 -0.00987 172 2S -0.01351 0.01421 -0.08569 -0.01239 -0.00719 173 2PX 0.07377 0.02773 0.07219 -0.04486 -0.29629 174 2PY 0.00980 -0.00882 -0.10261 -0.05354 0.00786 175 2PZ 0.01688 0.00167 0.10504 -0.06089 0.07590 176 3S -0.59905 0.65868 -1.42171 -1.25260 0.42883 177 3PX -0.02274 -0.11276 0.25325 -0.20262 -1.40276 178 3PY 0.07203 -0.00113 -0.39227 -0.48737 0.32614 179 3PZ -0.04518 0.21395 0.78742 -0.27858 0.48639 180 4XX 0.00689 -0.00058 0.02256 -0.01719 0.00655 181 4YY -0.01322 0.01304 -0.01608 -0.00731 -0.00215 182 4ZZ 0.00751 -0.01205 -0.00088 0.02529 -0.00362 183 4XY 0.01132 0.01872 -0.00263 0.00875 0.01222 184 4XZ 0.00714 0.00345 0.00041 -0.00641 -0.01751 185 4YZ 0.00739 -0.01111 -0.01909 -0.00525 -0.00734 186 16 H 1S 0.06695 -0.05888 0.05802 0.04149 0.00246 187 2S -0.10788 0.08553 0.05040 0.11877 -0.11549 188 3PX 0.00226 0.00806 -0.00415 0.00486 0.01182 189 3PY 0.00242 -0.00187 0.00145 0.00085 0.00108 190 3PZ 0.00309 -0.00534 -0.01582 -0.00420 -0.00535 191 17 H 1S 0.01161 -0.01443 0.04824 0.05690 -0.02013 192 2S -0.43019 0.54184 0.44940 -0.22962 0.30250 193 3PX 0.00459 0.00405 0.00018 -0.00126 -0.01019 194 3PY -0.00118 0.00136 -0.00582 -0.00673 0.00000 195 3PZ 0.00103 -0.00208 0.00641 0.00701 0.00051 196 18 H 1S -0.01160 0.01443 -0.04822 -0.05689 0.02015 197 2S 0.43014 -0.54190 -0.44946 0.22960 -0.30255 198 3PX -0.00459 -0.00405 -0.00018 0.00126 0.01019 199 3PY -0.00119 0.00136 -0.00582 -0.00673 -0.00001 200 3PZ -0.00103 0.00208 -0.00641 -0.00701 -0.00051 201 19 H 1S -0.06696 0.05888 -0.05801 -0.04149 -0.00244 202 2S 0.10787 -0.08545 -0.05044 -0.11875 0.11549 203 3PX -0.00226 -0.00806 0.00416 -0.00486 -0.01182 204 3PY 0.00242 -0.00187 0.00145 0.00085 0.00108 205 3PZ -0.00310 0.00534 0.01582 0.00420 0.00535 206 20 H 1S -0.02392 -0.00795 -0.00933 0.03510 -0.04894 207 2S 0.13211 -0.09064 0.19893 -0.40263 0.20472 208 3PX 0.00459 0.00102 0.00959 -0.00056 0.00035 209 3PY -0.00749 -0.00147 -0.00176 0.00252 0.00027 210 3PZ -0.00331 -0.00160 0.00931 -0.00255 -0.00242 211 21 H 1S -0.05885 -0.01120 0.04339 -0.04039 0.02368 212 2S -1.21057 -0.31408 0.22886 -0.08595 -0.41210 213 3PX 0.00172 -0.00111 0.00690 0.00664 -0.01022 214 3PY -0.00657 0.00126 0.00254 -0.00009 0.00787 215 3PZ 0.00601 0.00075 -0.00038 0.00206 -0.00282 216 22 H 1S 0.02392 0.00796 0.00934 -0.03510 0.04895 217 2S -0.13216 0.09064 -0.19894 0.40262 -0.20473 218 3PX -0.00459 -0.00102 -0.00960 0.00056 -0.00036 219 3PY -0.00749 -0.00147 -0.00176 0.00251 0.00027 220 3PZ 0.00331 0.00160 -0.00931 0.00255 0.00242 221 23 H 1S 0.05884 0.01121 -0.04339 0.04039 -0.02368 222 2S 1.21065 0.31410 -0.22881 0.08596 0.41216 223 3PX -0.00172 0.00111 -0.00690 -0.00664 0.01022 224 3PY -0.00657 0.00126 0.00254 -0.00009 0.00787 225 3PZ -0.00601 -0.00075 0.00038 -0.00206 0.00283 66 67 68 69 70 V V V V V Eigenvalues -- 0.40989 0.41248 0.47666 0.50450 0.52353 1 1 C 1S 0.00161 0.07416 0.00659 -0.01287 0.01103 2 2S -0.03470 -0.13108 -0.05772 0.04012 -0.07277 3 2PX -0.19110 -0.20802 0.02446 -0.10589 -0.31288 4 2PY -0.03439 -0.06465 0.15348 0.10356 0.03120 5 2PZ 0.00292 -0.14337 -0.18099 0.01312 -0.04408 6 3S 0.47387 -1.39103 0.12662 -0.01146 -0.01785 7 3PX -1.11636 0.00432 -0.03728 0.33126 0.39605 8 3PY -0.05445 -0.53268 -0.17762 -0.06004 0.07764 9 3PZ 0.11602 -0.68899 0.31886 0.22531 0.07441 10 4XX -0.00978 0.00532 -0.00524 -0.01017 0.01735 11 4YY 0.00227 0.00352 0.01261 0.03487 -0.01380 12 4ZZ 0.00983 -0.00652 -0.00511 -0.03472 0.00756 13 4XY -0.00312 -0.00849 -0.00607 -0.01013 -0.02606 14 4XZ 0.00837 -0.00129 0.01111 -0.00759 -0.00816 15 4YZ 0.00043 -0.00332 0.01941 -0.01610 -0.00935 16 2 O 1S -0.01641 -0.02120 -0.00766 0.00124 -0.00475 17 2S 0.01890 0.03297 0.07867 -0.08157 0.07454 18 2PX -0.07142 -0.17190 -0.02560 -0.10419 -0.08607 19 2PY -0.00970 0.01421 -0.00034 -0.14996 0.06820 20 2PZ -0.09618 -0.06335 -0.03589 0.04036 -0.01359 21 3S 0.35253 0.34384 -0.07132 0.39632 -0.20616 22 3PX -0.21522 -0.27002 0.08957 0.02918 0.04156 23 3PY 0.03955 0.08141 0.08162 0.23359 -0.05318 24 3PZ -0.18597 -0.02713 -0.06083 0.04193 0.02181 25 4XX 0.00110 -0.02036 0.00358 -0.04765 -0.01382 26 4YY -0.00223 0.00534 0.03227 0.05536 0.01885 27 4ZZ -0.01076 -0.00252 0.01673 -0.04400 0.02727 28 4XY 0.00510 0.02265 -0.00193 0.02510 0.01349 29 4XZ -0.00163 0.00050 0.00684 0.01915 -0.02351 30 4YZ 0.00246 0.01451 0.00811 0.02162 0.00032 31 3 C 1S 0.00000 0.00000 0.00251 -0.00990 0.00945 32 2S -0.00001 0.00000 0.04713 0.35852 -0.01079 33 2PX 0.00000 0.00000 0.09640 -0.54896 0.01578 34 2PY -0.08423 -0.25209 0.00002 0.00001 0.00000 35 2PZ 0.00001 -0.00003 -0.07215 -0.32147 0.00894 36 3S 0.00002 -0.00002 -0.12077 -0.86122 -0.01034 37 3PX 0.00000 0.00001 -0.10730 1.23131 0.13943 38 3PY -0.16783 0.08082 -0.00003 -0.00002 -0.00001 39 3PZ -0.00003 0.00002 0.33201 0.46107 0.07932 40 4XX 0.00000 0.00000 0.02471 0.01168 0.01154 41 4YY 0.00000 0.00000 -0.00653 -0.04482 -0.00310 42 4ZZ 0.00000 0.00000 -0.01562 0.03459 0.00553 43 4XY -0.00660 -0.00330 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.00177 0.01426 0.02069 45 4YZ -0.00226 -0.01304 0.00000 0.00000 0.00000 46 4 C 1S -0.00160 -0.07416 0.00659 -0.01287 0.01103 47 2S 0.03471 0.13107 -0.05774 0.04010 -0.07276 48 2PX 0.19107 0.20804 0.02448 -0.10590 -0.31284 49 2PY -0.03439 -0.06469 -0.15349 -0.10353 -0.03117 50 2PZ -0.00291 0.14334 -0.18104 0.01309 -0.04407 51 3S -0.47418 1.39123 0.12653 -0.01139 -0.01789 52 3PX 1.11655 -0.00440 -0.03726 0.33126 0.39598 53 3PY -0.05452 -0.53271 0.17761 0.05998 -0.07766 54 3PZ -0.11611 0.68909 0.31886 0.22538 0.07433 55 4XX 0.00978 -0.00532 -0.00524 -0.01017 0.01735 56 4YY -0.00227 -0.00352 0.01261 0.03486 -0.01380 57 4ZZ -0.00984 0.00653 -0.00511 -0.03472 0.00755 58 4XY -0.00312 -0.00849 0.00607 0.01014 0.02606 59 4XZ -0.00837 0.00129 0.01111 -0.00759 -0.00816 60 4YZ 0.00044 -0.00333 -0.01941 0.01610 0.00934 61 5 H 1S 0.00000 0.00000 -0.08354 0.03960 -0.03581 62 2S 0.00000 0.00000 -0.14305 0.15425 0.00623 63 3PX 0.00000 0.00000 -0.00618 0.01743 0.01137 64 3PY -0.00464 -0.00795 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00369 0.01280 0.00031 66 6 H 1S 0.00000 0.00001 0.08518 -0.14617 0.00042 67 2S 0.00000 -0.00001 0.03305 -0.25853 -0.09022 68 3PX 0.00000 0.00000 -0.00345 0.01944 0.00354 69 3PY -0.00420 -0.00394 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00636 -0.00594 0.00879 71 7 O 1S 0.01641 0.02120 -0.00766 0.00124 -0.00476 72 2S -0.01890 -0.03297 0.07867 -0.08156 0.07453 73 2PX 0.07142 0.17190 -0.02561 -0.10419 -0.08606 74 2PY -0.00971 0.01421 0.00035 0.14996 -0.06820 75 2PZ 0.09619 0.06334 -0.03589 0.04037 -0.01358 76 3S -0.35256 -0.34384 -0.07130 0.39630 -0.20610 77 3PX 0.21520 0.27004 0.08956 0.02917 0.04154 78 3PY 0.03956 0.08140 -0.08162 -0.23359 0.05317 79 3PZ 0.18599 0.02713 -0.06084 0.04191 0.02181 80 4XX -0.00110 0.02036 0.00358 -0.04765 -0.01382 81 4YY 0.00223 -0.00533 0.03227 0.05537 0.01885 82 4ZZ 0.01076 0.00253 0.01673 -0.04400 0.02726 83 4XY 0.00510 0.02265 0.00193 -0.02510 -0.01349 84 4XZ 0.00163 -0.00049 0.00684 0.01914 -0.02351 85 4YZ 0.00246 0.01451 -0.00811 -0.02161 -0.00032 86 8 H 1S -0.02774 -0.03282 0.05781 -0.04212 0.04164 87 2S 0.07416 0.15293 0.04673 0.23418 0.11121 88 3PX 0.01308 -0.00127 -0.00709 0.00265 0.00917 89 3PY 0.00043 0.00240 0.01045 0.00401 -0.00619 90 3PZ 0.00118 0.00371 0.00755 0.00827 -0.00366 91 9 H 1S 0.02773 0.03283 0.05781 -0.04212 0.04165 92 2S -0.07414 -0.15291 0.04675 0.23417 0.11122 93 3PX -0.01308 0.00127 -0.00709 0.00265 0.00917 94 3PY 0.00043 0.00240 -0.01045 -0.00401 0.00619 95 3PZ -0.00118 -0.00371 0.00755 0.00827 -0.00366 96 10 C 1S -0.05512 0.07550 -0.00618 0.00870 -0.00327 97 2S -0.01617 -0.02625 -0.20731 0.26020 -0.26819 98 2PX 0.03826 -0.02298 0.04338 0.23256 0.30302 99 2PY 0.21146 -0.00770 -0.37507 0.07519 0.05999 100 2PZ 0.04661 0.21540 -0.17119 -0.01600 0.08144 101 3S 2.91248 -2.52995 0.15448 -0.20501 0.46489 102 3PX -0.00959 0.07212 -0.04045 -0.16143 -0.26320 103 3PY 2.77620 -0.77768 0.60749 -0.15732 -0.16638 104 3PZ -0.08223 1.90454 0.17333 0.01969 -0.15403 105 4XX -0.00409 -0.01012 0.01065 -0.02010 0.01592 106 4YY -0.01440 0.00844 -0.06362 0.04091 -0.02816 107 4ZZ 0.02136 0.00812 0.02420 0.04497 -0.05076 108 4XY -0.00077 -0.00144 0.00453 0.01564 0.01829 109 4XZ 0.00263 -0.00094 -0.00347 -0.00045 0.00251 110 4YZ 0.00323 -0.00886 0.01443 -0.00011 -0.00313 111 11 C 1S 0.05512 -0.07550 -0.00617 0.00870 -0.00327 112 2S 0.01618 0.02623 -0.20731 0.26020 -0.26819 113 2PX -0.03825 0.02298 0.04340 0.23255 0.30303 114 2PY 0.21146 -0.00768 0.37508 -0.07520 -0.06001 115 2PZ -0.04661 -0.21540 -0.17117 -0.01600 0.08145 116 3S -2.91243 2.53001 0.15423 -0.20497 0.46489 117 3PX 0.00980 -0.07219 -0.04055 -0.16140 -0.26320 118 3PY 2.77623 -0.77759 -0.60736 0.15732 0.16636 119 3PZ 0.08232 -1.90458 0.17343 0.01966 -0.15397 120 4XX 0.00409 0.01012 0.01065 -0.02010 0.01591 121 4YY 0.01440 -0.00844 -0.06362 0.04092 -0.02815 122 4ZZ -0.02136 -0.00812 0.02420 0.04497 -0.05076 123 4XY -0.00076 -0.00144 -0.00453 -0.01563 -0.01829 124 4XZ -0.00263 0.00094 -0.00348 -0.00045 0.00251 125 4YZ 0.00324 -0.00886 -0.01443 0.00011 0.00313 126 12 C 1S -0.04342 0.07636 0.00498 -0.00884 0.00289 127 2S 0.01319 -0.04588 0.01755 0.03197 -0.00423 128 2PX -0.06213 -0.08439 0.06587 0.13727 -0.03224 129 2PY -0.03192 0.12097 -0.00070 0.04516 -0.00723 130 2PZ -0.26902 -0.10613 0.19377 0.15856 -0.18734 131 3S 1.15963 -2.09104 -0.15194 0.11383 -0.10612 132 3PX -0.09825 -0.41426 -0.06570 -0.23431 0.16664 133 3PY -0.94198 1.34007 0.18100 -0.26834 0.13053 134 3PZ -0.98373 -0.98908 -0.33641 -0.29285 -0.02432 135 4XX -0.00240 -0.00306 -0.03558 0.00038 0.02066 136 4YY -0.01380 0.00180 0.02194 -0.01091 0.00283 137 4ZZ 0.01506 0.00241 0.01685 0.00557 -0.02115 138 4XY 0.00510 -0.00993 -0.00449 -0.01155 -0.00649 139 4XZ 0.00564 -0.00295 0.00818 -0.00372 -0.01361 140 4YZ 0.00860 -0.02035 -0.03937 -0.00537 0.02080 141 13 C 1S 0.02598 -0.02397 -0.00126 0.00058 -0.00429 142 2S 0.00394 0.00030 -0.02289 0.07732 -0.02775 143 2PX -0.04643 -0.06808 -0.05531 0.02333 0.05064 144 2PY -0.03124 -0.12361 -0.10875 -0.19680 0.14044 145 2PZ 0.02288 -0.04292 -0.16112 0.00485 -0.20540 146 3S -0.88020 0.75347 0.06144 -0.19286 0.06754 147 3PX -0.90484 0.26872 0.06918 -0.07554 -0.02137 148 3PY -0.01209 -0.76988 0.12914 0.24898 -0.19455 149 3PZ -0.11800 0.24039 0.25210 -0.06895 0.26617 150 4XX 0.01878 -0.00144 -0.02293 -0.02757 -0.03690 151 4YY -0.00033 -0.00548 0.01526 0.04759 -0.03008 152 4ZZ -0.01839 0.00675 0.00312 -0.00013 0.05090 153 4XY 0.00303 0.00628 -0.00195 -0.00831 0.03882 154 4XZ 0.00669 -0.01083 -0.00619 -0.00362 0.04295 155 4YZ 0.00007 -0.00023 -0.02303 -0.01114 -0.03963 156 14 C 1S -0.02598 0.02397 -0.00126 0.00058 -0.00429 157 2S -0.00393 -0.00030 -0.02290 0.07733 -0.02775 158 2PX 0.04645 0.06807 -0.05533 0.02335 0.05063 159 2PY -0.03125 -0.12360 0.10877 0.19680 -0.14042 160 2PZ -0.02287 0.04291 -0.16113 0.00486 -0.20540 161 3S 0.88015 -0.75350 0.06151 -0.19290 0.06747 162 3PX 0.90482 -0.26880 0.06921 -0.07558 -0.02144 163 3PY -0.01215 -0.76986 -0.12908 -0.24901 0.19452 164 3PZ 0.11799 -0.24041 0.25208 -0.06896 0.26617 165 4XX -0.01878 0.00144 -0.02293 -0.02756 -0.03691 166 4YY 0.00033 0.00549 0.01526 0.04759 -0.03008 167 4ZZ 0.01839 -0.00675 0.00312 -0.00013 0.05090 168 4XY 0.00303 0.00628 0.00195 0.00832 -0.03882 169 4XZ -0.00669 0.01083 -0.00619 -0.00362 0.04296 170 4YZ 0.00007 -0.00023 0.02303 0.01114 0.03963 171 15 C 1S 0.04342 -0.07636 0.00499 -0.00884 0.00289 172 2S -0.01320 0.04589 0.01756 0.03196 -0.00425 173 2PX 0.06211 0.08442 0.06586 0.13728 -0.03226 174 2PY -0.03195 0.12096 0.00068 -0.04518 0.00724 175 2PZ 0.26902 0.10612 0.19376 0.15856 -0.18734 176 3S -1.15935 2.09084 -0.15210 0.11391 -0.10611 177 3PX 0.09832 0.41420 -0.06583 -0.23427 0.16661 178 3PY -0.94198 1.33993 -0.18111 0.26841 -0.13052 179 3PZ 0.98349 0.98915 -0.33642 -0.29283 -0.02440 180 4XX 0.00240 0.00306 -0.03557 0.00038 0.02066 181 4YY 0.01379 -0.00179 0.02194 -0.01091 0.00283 182 4ZZ -0.01506 -0.00241 0.01686 0.00557 -0.02115 183 4XY 0.00510 -0.00993 0.00450 0.01155 0.00648 184 4XZ -0.00564 0.00295 0.00818 -0.00372 -0.01361 185 4YZ 0.00860 -0.02034 0.03938 0.00537 -0.02080 186 16 H 1S -0.06713 0.01193 0.06542 -0.04721 -0.00025 187 2S 0.26106 -0.37051 -0.11865 0.10560 -0.07042 188 3PX 0.00158 -0.00601 -0.00029 -0.00514 0.00229 189 3PY -0.00919 0.00544 0.00511 -0.00998 0.00072 190 3PZ 0.00498 -0.01390 -0.02339 -0.00414 0.01161 191 17 H 1S -0.01860 -0.08648 -0.05820 0.11099 -0.07615 192 2S -0.55534 0.92812 0.04997 -0.02821 -0.01865 193 3PX -0.00283 0.00229 0.00049 0.00242 0.00395 194 3PY 0.01542 -0.00174 -0.02787 0.00472 0.00239 195 3PZ -0.01226 -0.00370 0.01172 0.00672 -0.00847 196 18 H 1S 0.01861 0.08648 -0.05821 0.11099 -0.07615 197 2S 0.55534 -0.92813 0.05004 -0.02822 -0.01864 198 3PX 0.00283 -0.00229 0.00049 0.00242 0.00395 199 3PY 0.01542 -0.00174 0.02787 -0.00472 -0.00239 200 3PZ 0.01226 0.00370 0.01172 0.00671 -0.00847 201 19 H 1S 0.06713 -0.01193 0.06541 -0.04720 -0.00025 202 2S -0.26106 0.37050 -0.11866 0.10561 -0.07042 203 3PX -0.00158 0.00601 -0.00029 -0.00514 0.00229 204 3PY -0.00919 0.00544 -0.00510 0.00998 -0.00072 205 3PZ -0.00498 0.01390 -0.02339 -0.00414 0.01161 206 20 H 1S 0.00909 -0.03100 -0.04595 -0.04200 -0.24747 207 2S 0.23890 -0.06363 0.00692 0.05376 0.14069 208 3PX 0.00838 -0.00063 -0.00495 0.00228 0.01043 209 3PY -0.00109 -0.00851 0.00202 -0.00874 0.02014 210 3PZ 0.00895 -0.00543 0.00143 0.00289 0.01002 211 21 H 1S 0.05025 -0.00975 0.06670 0.00368 0.26250 212 2S -0.19604 -0.07072 -0.01399 -0.04661 -0.11705 213 3PX 0.01021 -0.00990 0.00695 0.00034 -0.01372 214 3PY 0.00297 -0.00442 -0.01151 -0.01357 -0.00287 215 3PZ -0.00113 -0.00090 0.00922 -0.00183 0.00535 216 22 H 1S -0.00910 0.03099 -0.04594 -0.04200 -0.24746 217 2S -0.23887 0.06362 0.00690 0.05378 0.14071 218 3PX -0.00838 0.00063 -0.00496 0.00228 0.01043 219 3PY -0.00109 -0.00851 -0.00202 0.00874 -0.02014 220 3PZ -0.00895 0.00544 0.00143 0.00289 0.01002 221 23 H 1S -0.05025 0.00975 0.06669 0.00369 0.26250 222 2S 0.19605 0.07073 -0.01397 -0.04661 -0.11705 223 3PX -0.01021 0.00989 0.00695 0.00035 -0.01372 224 3PY 0.00297 -0.00442 0.01151 0.01357 0.00287 225 3PZ 0.00113 0.00090 0.00922 -0.00183 0.00535 71 72 73 74 75 V V V V V Eigenvalues -- 0.53028 0.53934 0.55577 0.55953 0.58070 1 1 C 1S -0.00751 -0.02984 0.02102 -0.00703 0.00087 2 2S -0.03619 0.08945 -0.12347 -0.04628 -0.06833 3 2PX 0.20378 0.09813 -0.15002 0.23055 0.05786 4 2PY 0.13601 0.13845 0.11037 -0.30860 0.15303 5 2PZ -0.08002 0.05669 -0.21664 -0.03376 -0.07655 6 3S 0.09933 0.40601 0.06425 0.22936 0.28213 7 3PX -0.30983 0.09996 0.20724 -0.30831 -0.17034 8 3PY -0.14781 0.11995 -0.10801 0.47981 -0.13857 9 3PZ 0.22092 0.17987 0.17563 0.23017 0.14358 10 4XX -0.03475 0.00001 -0.01600 0.01537 0.01527 11 4YY 0.02758 -0.00646 -0.01420 -0.06282 0.01470 12 4ZZ -0.01614 0.00238 0.04184 0.02319 -0.03888 13 4XY -0.00840 -0.01680 -0.01317 0.02628 0.03916 14 4XZ 0.00917 -0.01520 -0.00499 -0.04561 -0.01012 15 4YZ 0.02698 -0.00577 0.02934 -0.00835 -0.04075 16 2 O 1S -0.00334 0.00832 -0.01488 0.00548 -0.00436 17 2S -0.11412 -0.07175 0.04784 -0.08660 -0.08813 18 2PX 0.06424 -0.02850 -0.01746 0.04676 0.03897 19 2PY -0.06955 -0.25851 -0.00049 -0.19317 0.00808 20 2PZ -0.09210 -0.00225 -0.14883 -0.05159 -0.08893 21 3S 0.57506 0.42372 0.09326 0.36642 0.33538 22 3PX 0.01033 0.24592 0.05100 0.00996 0.01317 23 3PY 0.25125 0.09162 0.11592 0.07186 0.12066 24 3PZ -0.07794 0.14712 -0.03521 -0.05420 -0.00500 25 4XX -0.02776 0.00583 -0.02557 -0.00256 -0.04643 26 4YY 0.01598 0.01529 0.02373 0.00467 -0.00039 27 4ZZ -0.06031 -0.01054 0.00943 -0.02155 -0.03722 28 4XY 0.01033 0.05133 0.00379 -0.00486 0.00507 29 4XZ 0.02381 0.04851 -0.01455 0.02975 0.01083 30 4YZ 0.01683 0.05155 0.01393 0.00923 0.00345 31 3 C 1S -0.01050 0.00000 0.00360 -0.01829 -0.01133 32 2S 0.19856 0.00001 0.03560 0.15080 0.14214 33 2PX -0.20842 -0.00001 0.10398 -0.13694 -0.06710 34 2PY 0.00005 -0.87330 0.00000 0.00006 0.00001 35 2PZ -0.38158 -0.00005 -0.26656 -0.29912 -0.11743 36 3S -0.48621 -0.00001 -0.12448 -0.15409 -0.26754 37 3PX 0.43531 0.00002 -0.03217 0.26085 0.17066 38 3PY -0.00009 1.45132 -0.00001 -0.00012 -0.00004 39 3PZ 0.86263 0.00010 0.85296 0.62938 0.52937 40 4XX 0.01227 0.00000 0.05163 0.03050 0.02269 41 4YY -0.02681 0.00000 -0.03044 -0.03201 -0.00549 42 4ZZ -0.00216 0.00000 -0.02337 -0.02029 -0.02892 43 4XY 0.00000 -0.06555 0.00000 0.00000 0.00000 44 4XZ 0.00463 0.00000 0.00101 -0.01645 0.01765 45 4YZ 0.00000 -0.05603 0.00000 0.00000 0.00000 46 4 C 1S -0.00751 0.02984 0.02102 -0.00703 0.00088 47 2S -0.03620 -0.08944 -0.12341 -0.04620 -0.06833 48 2PX 0.20379 -0.09810 -0.15000 0.23045 0.05778 49 2PY -0.13605 0.13846 -0.11041 0.30842 -0.15298 50 2PZ -0.08004 -0.05668 -0.21663 -0.03372 -0.07656 51 3S 0.09936 -0.40602 0.06380 0.22891 0.28205 52 3PX -0.30988 -0.10000 0.20721 -0.30781 -0.16996 53 3PY 0.14783 0.11996 0.10816 -0.47954 0.13839 54 3PZ 0.22101 -0.17985 0.17540 0.22986 0.14346 55 4XX -0.03475 -0.00001 -0.01600 0.01538 0.01527 56 4YY 0.02758 0.00646 -0.01420 -0.06283 0.01470 57 4ZZ -0.01614 -0.00238 0.04184 0.02320 -0.03888 58 4XY 0.00840 -0.01680 0.01317 -0.02627 -0.03915 59 4XZ 0.00916 0.01519 -0.00499 -0.04560 -0.01011 60 4YZ -0.02697 -0.00577 -0.02935 0.00835 0.04076 61 5 H 1S -0.10457 -0.00001 -0.20210 -0.15136 -0.19726 62 2S -0.20460 -0.00001 -0.34157 -0.17648 -0.15449 63 3PX 0.00235 0.00000 -0.01194 -0.01157 -0.00084 64 3PY 0.00000 -0.00877 0.00000 0.00000 0.00000 65 3PZ 0.01774 0.00000 0.01478 0.00881 -0.00757 66 6 H 1S -0.02583 0.00000 0.15595 0.04590 0.02806 67 2S 0.04293 0.00000 -0.00112 -0.08703 0.02589 68 3PX 0.00181 0.00000 -0.00071 0.00224 0.00205 69 3PY 0.00000 -0.01674 0.00000 0.00000 0.00000 70 3PZ 0.00572 0.00000 0.01933 0.00390 0.01741 71 7 O 1S -0.00333 -0.00832 -0.01488 0.00548 -0.00436 72 2S -0.11412 0.07174 0.04782 -0.08663 -0.08813 73 2PX 0.06424 0.02851 -0.01745 0.04675 0.03896 74 2PY 0.06958 -0.25850 0.00049 0.19317 -0.00809 75 2PZ -0.09209 0.00222 -0.14883 -0.05158 -0.08893 76 3S 0.57509 -0.42367 0.09337 0.36640 0.33530 77 3PX 0.01035 -0.24592 0.05094 0.01000 0.01319 78 3PY -0.25125 0.09162 -0.11594 -0.07187 -0.12063 79 3PZ -0.07797 -0.14712 -0.03522 -0.05412 -0.00497 80 4XX -0.02776 -0.00583 -0.02557 -0.00259 -0.04644 81 4YY 0.01598 -0.01530 0.02373 0.00467 -0.00039 82 4ZZ -0.06031 0.01054 0.00942 -0.02156 -0.03722 83 4XY -0.01033 0.05133 -0.00378 0.00485 -0.00507 84 4XZ 0.02381 -0.04851 -0.01456 0.02974 0.01082 85 4YZ -0.01683 0.05155 -0.01393 -0.00924 -0.00345 86 8 H 1S 0.05630 0.03647 0.21115 0.04191 -0.14205 87 2S 0.05489 -0.10259 -0.08031 0.12251 0.15114 88 3PX 0.00180 -0.00403 0.00508 0.01134 -0.00261 89 3PY 0.01088 0.00743 0.00319 -0.02277 -0.00413 90 3PZ 0.00167 0.00361 -0.00702 0.00000 0.00649 91 9 H 1S 0.05630 -0.03646 0.21116 0.04194 -0.14205 92 2S 0.05487 0.10260 -0.08022 0.12262 0.15115 93 3PX 0.00180 0.00403 0.00508 0.01134 -0.00261 94 3PY -0.01088 0.00743 -0.00319 0.02277 0.00413 95 3PZ 0.00167 -0.00361 -0.00702 0.00000 0.00649 96 10 C 1S 0.00168 -0.00127 0.00604 -0.00329 -0.00841 97 2S -0.00941 0.05810 -0.05154 -0.16341 -0.11847 98 2PX 0.02783 0.18404 -0.31850 0.02980 0.00905 99 2PY -0.00867 -0.08480 0.12143 -0.03605 0.05375 100 2PZ 0.04001 -0.06210 0.14596 0.09447 -0.12062 101 3S 0.11879 0.03357 0.10063 0.16472 0.19118 102 3PX -0.07771 -0.24328 0.24160 0.02662 -0.02091 103 3PY 0.00505 -0.02350 -0.27138 0.12572 -0.07313 104 3PZ -0.13707 -0.31931 -0.10027 -0.21179 0.21715 105 4XX -0.00496 -0.00382 -0.00436 0.00686 0.02036 106 4YY -0.00073 0.02095 0.00628 -0.02689 -0.00962 107 4ZZ 0.01538 0.00571 -0.01554 -0.00906 -0.05331 108 4XY -0.01066 -0.00723 -0.02396 0.00906 0.00406 109 4XZ 0.00121 -0.00820 -0.02601 -0.00824 -0.01445 110 4YZ -0.01146 0.00041 -0.00746 -0.02224 0.07407 111 11 C 1S 0.00168 0.00127 0.00606 -0.00329 -0.00842 112 2S -0.00940 -0.05812 -0.05156 -0.16341 -0.11843 113 2PX 0.02784 -0.18403 -0.31855 0.02974 0.00900 114 2PY 0.00869 -0.08477 -0.12139 0.03607 -0.05371 115 2PZ 0.04001 0.06210 0.14597 0.09447 -0.12067 116 3S 0.11862 -0.03355 0.10041 0.16469 0.19114 117 3PX -0.07774 0.24327 0.24164 0.02664 -0.02091 118 3PY -0.00490 -0.02356 0.27146 -0.12565 0.07313 119 3PZ -0.13704 0.31931 -0.10013 -0.21187 0.21714 120 4XX -0.00496 0.00382 -0.00436 0.00686 0.02036 121 4YY -0.00072 -0.02095 0.00628 -0.02689 -0.00960 122 4ZZ 0.01539 -0.00571 -0.01553 -0.00906 -0.05332 123 4XY 0.01066 -0.00724 0.02396 -0.00906 -0.00406 124 4XZ 0.00121 0.00820 -0.02600 -0.00823 -0.01446 125 4YZ 0.01146 0.00041 0.00746 0.02224 -0.07407 126 12 C 1S 0.01170 -0.01440 -0.01387 -0.00225 -0.01441 127 2S 0.00152 0.00266 -0.00240 0.12030 0.17328 128 2PX -0.15033 -0.09956 0.10892 0.19643 -0.01161 129 2PY -0.00530 -0.03524 0.12448 -0.11805 -0.23289 130 2PZ 0.04511 0.00846 -0.05012 -0.27141 -0.14943 131 3S -0.22367 0.34600 0.12785 -0.61158 -0.38976 132 3PX 0.14514 0.17022 -0.18098 -0.34574 0.00477 133 3PY 0.24192 -0.15771 -0.45085 0.55726 0.35529 134 3PZ -0.10329 0.19530 -0.05694 0.40781 0.30534 135 4XX 0.00028 0.00600 0.00835 -0.01757 0.02728 136 4YY 0.03170 -0.00940 0.00192 0.05062 -0.07757 137 4ZZ -0.01518 -0.00394 -0.02818 -0.01884 0.05921 138 4XY 0.03826 0.01514 0.00364 -0.03036 0.00648 139 4XZ 0.03532 -0.01259 0.02297 -0.01691 0.01457 140 4YZ 0.00360 0.00057 0.01587 0.00086 0.00106 141 13 C 1S -0.00610 0.00856 0.00211 0.00907 -0.00380 142 2S 0.00902 -0.05662 0.07634 -0.10777 0.00574 143 2PX 0.10156 0.01545 0.22928 -0.28238 -0.04810 144 2PY 0.42773 0.04788 -0.18179 -0.07170 -0.03940 145 2PZ 0.04226 -0.02810 0.08758 -0.10589 0.04285 146 3S -0.15981 0.06081 -0.10843 0.20535 0.19628 147 3PX -0.09026 -0.09298 -0.36387 0.41681 0.10213 148 3PY -0.61390 0.03166 0.31982 0.04035 0.02038 149 3PZ 0.01014 0.02272 -0.15276 0.10061 -0.05067 150 4XX 0.03861 0.00118 -0.00447 -0.00215 0.02266 151 4YY -0.07449 0.00282 0.04983 -0.00943 0.00605 152 4ZZ 0.01679 -0.00550 -0.01448 0.00526 -0.02806 153 4XY 0.00093 -0.00071 -0.01928 -0.00567 0.04918 154 4XZ -0.00297 0.01346 0.01953 -0.01088 0.00777 155 4YZ 0.00503 0.00078 -0.01752 0.00594 0.03673 156 14 C 1S -0.00610 -0.00856 0.00211 0.00907 -0.00380 157 2S 0.00901 0.05661 0.07634 -0.10774 0.00571 158 2PX 0.10152 -0.01545 0.22926 -0.28241 -0.04818 159 2PY -0.42775 0.04783 0.18180 0.07178 0.03941 160 2PZ 0.04224 0.02809 0.08757 -0.10590 0.04281 161 3S -0.15971 -0.06082 -0.10839 0.20528 0.19637 162 3PX -0.09014 0.09300 -0.36383 0.41686 0.10228 163 3PY 0.61395 0.03171 -0.31973 -0.04047 -0.02041 164 3PZ 0.01018 -0.02270 -0.15275 0.10063 -0.05062 165 4XX 0.03861 -0.00118 -0.00447 -0.00215 0.02265 166 4YY -0.07449 -0.00283 0.04983 -0.00944 0.00606 167 4ZZ 0.01679 0.00551 -0.01447 0.00526 -0.02806 168 4XY -0.00094 -0.00071 0.01928 0.00567 -0.04918 169 4XZ -0.00296 -0.01347 0.01953 -0.01089 0.00777 170 4YZ -0.00503 0.00078 0.01753 -0.00594 -0.03673 171 15 C 1S 0.01170 0.01440 -0.01386 -0.00225 -0.01441 172 2S 0.00154 -0.00267 -0.00238 0.12032 0.17332 173 2PX -0.15033 0.09957 0.10895 0.19652 -0.01160 174 2PY 0.00531 -0.03524 -0.12449 0.11808 0.23295 175 2PZ 0.04508 -0.00847 -0.05022 -0.27140 -0.14941 176 3S -0.22368 -0.34602 0.12757 -0.61188 -0.39007 177 3PX 0.14514 -0.17023 -0.18117 -0.34599 0.00464 178 3PY -0.24200 -0.15771 0.45070 -0.55738 -0.35547 179 3PZ -0.10324 -0.19530 -0.05684 0.40796 0.30551 180 4XX 0.00028 -0.00600 0.00835 -0.01757 0.02728 181 4YY 0.03171 0.00941 0.00193 0.05062 -0.07757 182 4ZZ -0.01518 0.00394 -0.02819 -0.01884 0.05920 183 4XY -0.03826 0.01513 -0.00364 0.03037 -0.00648 184 4XZ 0.03532 0.01259 0.02296 -0.01690 0.01456 185 4YZ -0.00360 0.00057 -0.01586 -0.00085 -0.00107 186 16 H 1S 0.11150 -0.03070 0.01093 0.10209 -0.32738 187 2S -0.13694 0.05980 0.10233 -0.28259 0.14182 188 3PX 0.02642 0.00357 0.00177 -0.02049 0.00652 189 3PY 0.01079 -0.00206 -0.01557 0.01558 -0.00836 190 3PZ 0.00419 0.00484 0.00498 0.00211 0.00103 191 17 H 1S 0.06204 -0.02997 0.05519 0.01034 -0.37785 192 2S 0.00061 -0.15504 -0.07239 0.03358 0.11081 193 3PX -0.00018 -0.00164 -0.00812 -0.00166 -0.00276 194 3PY 0.00217 -0.00357 0.00701 0.00203 -0.00705 195 3PZ 0.00130 0.00334 -0.00198 -0.00727 -0.00852 196 18 H 1S 0.06203 0.02997 0.05516 0.01034 -0.37786 197 2S 0.00064 0.15503 -0.07231 0.03355 0.11077 198 3PX -0.00018 0.00164 -0.00812 -0.00166 -0.00275 199 3PY -0.00217 -0.00357 -0.00701 -0.00203 0.00705 200 3PZ 0.00130 -0.00334 -0.00199 -0.00727 -0.00852 201 19 H 1S 0.11150 0.03072 0.01092 0.10210 -0.32742 202 2S -0.13695 -0.05981 0.10231 -0.28260 0.14178 203 3PX 0.02642 -0.00357 0.00177 -0.02050 0.00651 204 3PY -0.01079 -0.00206 0.01556 -0.01558 0.00836 205 3PZ 0.00419 -0.00484 0.00498 0.00211 0.00104 206 20 H 1S 0.09817 0.02101 -0.08374 0.05411 -0.05493 207 2S -0.03854 0.00045 -0.02190 -0.00509 -0.00038 208 3PX -0.00346 0.00556 -0.01065 0.01305 0.00706 209 3PY 0.01884 0.00548 -0.01388 -0.00505 0.00053 210 3PZ -0.00069 0.00574 -0.00209 0.00635 -0.00479 211 21 H 1S 0.03079 -0.00216 -0.01957 0.04138 -0.16673 212 2S 0.02900 -0.00242 -0.02835 0.01312 0.07712 213 3PX 0.00847 0.00657 -0.01548 -0.00088 0.00082 214 3PY 0.01755 0.00099 -0.01557 0.00747 0.00844 215 3PZ 0.00478 -0.00122 -0.00659 -0.00244 0.00279 216 22 H 1S 0.09818 -0.02100 -0.08372 0.05411 -0.05493 217 2S -0.03858 -0.00046 -0.02191 -0.00504 -0.00038 218 3PX -0.00347 -0.00556 -0.01066 0.01305 0.00706 219 3PY -0.01884 0.00548 0.01388 0.00505 -0.00053 220 3PZ -0.00069 -0.00574 -0.00209 0.00634 -0.00479 221 23 H 1S 0.03078 0.00218 -0.01959 0.04138 -0.16674 222 2S 0.02900 0.00241 -0.02835 0.01314 0.07714 223 3PX 0.00847 -0.00657 -0.01548 -0.00088 0.00082 224 3PY -0.01755 0.00099 0.01557 -0.00747 -0.00843 225 3PZ 0.00478 0.00122 -0.00659 -0.00244 0.00279 76 77 78 79 80 V V V V V Eigenvalues -- 0.59382 0.60289 0.61362 0.63380 0.63717 1 1 C 1S 0.02081 0.00790 -0.01738 -0.01523 -0.00930 2 2S -0.20917 -0.29376 0.08631 -0.04208 -0.05767 3 2PX 0.32176 -0.21828 -0.12404 -0.32357 -0.31969 4 2PY -0.47180 -0.07948 -0.26631 -0.06037 0.01991 5 2PZ -0.01942 -0.17027 0.13119 0.15494 0.02014 6 3S 1.10867 1.36381 -0.37019 0.07804 0.10212 7 3PX -0.95012 0.97247 0.12823 0.72177 0.89888 8 3PY 1.11545 0.39991 0.44541 -0.00885 0.04049 9 3PZ 0.37285 0.69044 -0.20489 -0.33519 -0.00127 10 4XX -0.02612 0.04113 -0.02191 0.01909 -0.01038 11 4YY 0.04341 0.00591 -0.02467 0.00723 -0.00202 12 4ZZ -0.01594 -0.02089 0.01513 -0.03818 0.00572 13 4XY 0.00740 0.00045 -0.01456 -0.04129 -0.00084 14 4XZ -0.02843 -0.02413 0.00377 -0.00104 0.02006 15 4YZ -0.00397 -0.00920 -0.00927 -0.01646 -0.00578 16 2 O 1S -0.00789 0.00934 0.00110 0.00849 0.00016 17 2S 0.11799 0.05952 -0.01880 -0.14804 0.04496 18 2PX -0.00636 -0.09040 0.00006 -0.03020 -0.07769 19 2PY -0.06504 0.05783 -0.06892 0.06717 0.03385 20 2PZ 0.05416 0.01698 -0.00794 -0.03272 -0.00088 21 3S 0.00763 -0.67515 0.16353 0.14609 -0.39758 22 3PX -0.13013 0.30054 -0.07880 0.10368 0.09084 23 3PY -0.04937 -0.12040 -0.01199 0.03109 -0.05047 24 3PZ -0.17704 0.08771 -0.00185 0.10948 0.06109 25 4XX 0.06877 -0.03863 0.01644 -0.07117 -0.01834 26 4YY 0.00597 0.02162 -0.00230 -0.02327 0.01043 27 4ZZ 0.02826 0.04403 -0.01010 -0.02543 0.01765 28 4XY -0.01199 0.02937 0.00977 0.02207 0.00569 29 4XZ 0.03703 -0.01856 0.00357 -0.01131 -0.02787 30 4YZ -0.01502 0.01203 0.00594 0.01369 0.01405 31 3 C 1S 0.00001 0.00000 -0.01134 -0.01705 0.00001 32 2S -0.00005 -0.00003 0.09294 0.06146 -0.00004 33 2PX 0.00005 0.00003 -0.10336 -0.16335 0.00010 34 2PY 0.16476 -0.05716 0.00001 0.00001 0.01910 35 2PZ 0.00009 0.00007 -0.08316 -0.07149 0.00003 36 3S 0.00004 0.00004 -0.02008 -0.02250 0.00002 37 3PX -0.00014 -0.00013 0.20992 0.61865 -0.00039 38 3PY -0.44023 0.17267 -0.00003 -0.00006 -0.04500 39 3PZ -0.00028 -0.00026 0.21380 0.64239 -0.00035 40 4XX -0.00001 -0.00001 -0.00703 0.02171 -0.00001 41 4YY 0.00001 0.00001 -0.00528 0.00015 0.00000 42 4ZZ 0.00001 0.00001 0.00254 -0.05538 0.00003 43 4XY -0.01026 0.02712 0.00001 0.00001 0.01790 44 4XZ 0.00000 -0.00001 0.00930 0.04146 -0.00002 45 4YZ 0.00170 -0.00353 0.00000 0.00000 -0.00371 46 4 C 1S -0.02080 -0.00790 -0.01739 -0.01523 0.00932 47 2S 0.20917 0.29377 0.08651 -0.04182 0.05772 48 2PX -0.32175 0.21844 -0.12393 -0.32318 0.32017 49 2PY -0.47199 -0.07959 0.26608 0.06019 0.01982 50 2PZ 0.01934 0.17023 0.13126 0.15498 -0.02035 51 3S -1.10851 -1.36375 -0.37099 0.07712 -0.10231 52 3PX 0.95007 -0.97282 0.12774 0.72050 -0.89986 53 3PY 1.11587 0.40015 -0.44472 0.00965 0.04044 54 3PZ -0.37266 -0.69033 -0.20521 -0.33539 0.00167 55 4XX 0.02613 -0.04113 -0.02191 0.01910 0.01036 56 4YY -0.04338 -0.00590 -0.02470 0.00721 0.00201 57 4ZZ 0.01593 0.02090 0.01514 -0.03818 -0.00568 58 4XY 0.00740 0.00043 0.01456 0.04129 -0.00089 59 4XZ 0.02845 0.02413 0.00378 -0.00104 -0.02006 60 4YZ -0.00399 -0.00921 0.00926 0.01645 -0.00580 61 5 H 1S 0.00008 0.00009 -0.05284 -0.36543 0.00021 62 2S 0.00010 0.00010 -0.08318 -0.21666 0.00011 63 3PX 0.00000 0.00000 0.00715 0.00330 0.00000 64 3PY 0.00921 -0.00168 0.00000 0.00000 -0.00419 65 3PZ 0.00000 0.00000 0.00136 -0.01697 0.00001 66 6 H 1S 0.00000 -0.00001 -0.05936 -0.09578 0.00006 67 2S 0.00003 0.00004 -0.02050 -0.22592 0.00015 68 3PX 0.00000 0.00000 0.00111 0.01041 -0.00001 69 3PY -0.00347 0.00183 0.00000 0.00000 0.00094 70 3PZ -0.00001 -0.00001 0.00627 0.03358 -0.00002 71 7 O 1S 0.00789 -0.00934 0.00110 0.00849 -0.00016 72 2S -0.11791 -0.05948 -0.01887 -0.14814 -0.04482 73 2PX 0.00633 0.09041 0.00012 -0.03008 0.07776 74 2PY -0.06511 0.05780 0.06893 -0.06714 0.03392 75 2PZ -0.05411 -0.01693 -0.00794 -0.03273 0.00089 76 3S -0.00795 0.67505 0.16388 0.14673 0.39752 77 3PX 0.13018 -0.30057 -0.07889 0.10354 -0.09098 78 3PY -0.04934 -0.12035 0.01191 -0.03123 -0.05044 79 3PZ 0.17703 -0.08775 -0.00186 0.10940 -0.06123 80 4XX -0.06876 0.03866 0.01643 -0.07115 0.01842 81 4YY -0.00596 -0.02162 -0.00231 -0.02328 -0.01041 82 4ZZ -0.02824 -0.04402 -0.01013 -0.02548 -0.01763 83 4XY -0.01198 0.02937 -0.00976 -0.02205 0.00571 84 4XZ -0.03704 0.01857 0.00357 -0.01129 0.02789 85 4YZ -0.01501 0.01204 -0.00594 -0.01367 0.01407 86 8 H 1S -0.07546 -0.00261 0.01191 -0.22450 -0.03978 87 2S -0.30940 -0.26582 0.04884 -0.06929 0.01939 88 3PX -0.00649 -0.02023 0.00778 0.01112 -0.00462 89 3PY -0.01215 0.00888 -0.02061 -0.00657 0.00099 90 3PZ -0.00234 -0.00257 -0.00375 0.00420 0.00156 91 9 H 1S 0.07549 0.00265 0.01197 -0.22441 0.04002 92 2S 0.30934 0.26578 0.04902 -0.06914 -0.01929 93 3PX 0.00649 0.02022 0.00779 0.01114 0.00460 94 3PY -0.01217 0.00887 0.02061 0.00657 0.00099 95 3PZ 0.00234 0.00257 -0.00375 0.00420 -0.00156 96 10 C 1S 0.01827 -0.04102 -0.03062 -0.00286 -0.02523 97 2S 0.02331 0.00031 0.05229 0.05514 0.04016 98 2PX 0.20399 0.22046 0.05860 -0.31425 -0.02404 99 2PY -0.04174 0.25460 -0.26296 -0.07836 -0.06962 100 2PZ -0.00455 -0.03708 -0.29200 -0.07917 -0.07115 101 3S -0.27757 0.40646 -0.48139 -0.18656 0.11471 102 3PX -0.25070 -0.23977 -0.09869 0.37935 -0.01550 103 3PY -0.09313 -0.07261 0.42639 0.12392 0.09955 104 3PZ 0.17675 -0.06538 0.50596 0.17004 -0.24893 105 4XX -0.01140 0.04687 0.02827 0.01443 0.00726 106 4YY 0.01323 -0.07414 -0.01606 -0.00135 0.01047 107 4ZZ 0.02456 -0.02712 -0.04944 -0.00198 -0.03906 108 4XY -0.00864 -0.00660 0.00447 -0.02296 -0.00134 109 4XZ -0.01773 -0.01521 -0.03508 0.05599 -0.01806 110 4YZ -0.00506 -0.00723 -0.02668 -0.01456 0.01110 111 11 C 1S -0.01826 0.04103 -0.03060 -0.00282 0.02524 112 2S -0.02327 -0.00033 0.05224 0.05507 -0.04027 113 2PX -0.20391 -0.22031 0.05851 -0.31430 0.02440 114 2PY -0.04182 0.25450 0.26303 0.07838 -0.06980 115 2PZ 0.00459 0.03719 -0.29191 -0.07906 0.07132 116 3S 0.27764 -0.40629 -0.48134 -0.18666 -0.11426 117 3PX 0.25062 0.23964 -0.09853 0.37954 0.01502 118 3PY -0.09297 -0.07246 -0.42650 -0.12400 0.09981 119 3PZ -0.17681 0.06518 0.50591 0.17030 0.24855 120 4XX 0.01139 -0.04688 0.02824 0.01441 -0.00728 121 4YY -0.01321 0.07415 -0.01604 -0.00134 -0.01046 122 4ZZ -0.02455 0.02714 -0.04942 -0.00193 0.03907 123 4XY -0.00865 -0.00660 -0.00448 0.02295 -0.00136 124 4XZ 0.01773 0.01521 -0.03506 0.05603 0.01799 125 4YZ -0.00507 -0.00724 0.02669 0.01456 0.01106 126 12 C 1S 0.00703 -0.00441 0.04121 0.00966 -0.02031 127 2S -0.10595 -0.05700 -0.33330 -0.08936 0.24838 128 2PX -0.33031 -0.16094 0.03428 -0.22433 -0.15930 129 2PY 0.12937 0.02826 0.19185 0.07731 -0.28811 130 2PZ 0.01813 0.41612 -0.19072 0.00275 -0.02007 131 3S 0.34120 0.50110 1.10123 0.36210 -0.99603 132 3PX 0.49367 0.32957 0.07980 0.29495 0.41770 133 3PY -0.26862 -0.40736 -0.36988 -0.13939 0.79515 134 3PZ -0.22046 -0.27096 0.38748 0.01480 0.47562 135 4XX 0.00799 -0.00189 0.02266 -0.01202 -0.02623 136 4YY -0.01419 -0.00526 -0.01984 0.00178 0.02420 137 4ZZ -0.00188 0.01231 0.01848 0.01528 0.00259 138 4XY -0.00996 0.02483 -0.00905 -0.00336 -0.01912 139 4XZ -0.02321 0.01718 0.02220 -0.05890 -0.01100 140 4YZ 0.01220 0.00882 -0.00423 -0.00535 -0.01991 141 13 C 1S 0.00744 0.00113 -0.01608 0.00240 0.03750 142 2S -0.18368 0.10274 0.08870 -0.05431 -0.36803 143 2PX 0.01137 0.17242 0.31950 -0.18553 -0.33090 144 2PY 0.19962 -0.05411 0.08560 0.01002 0.42721 145 2PZ -0.00730 0.10311 0.22427 -0.09798 -0.18144 146 3S 0.58019 -0.44023 0.01780 -0.07725 1.36346 147 3PX 0.18233 -0.51814 -0.47643 0.47475 1.10151 148 3PY -0.53194 0.44260 0.06568 -0.14808 -1.03253 149 3PZ 0.06935 -0.30644 -0.36436 0.20312 0.59274 150 4XX -0.02335 0.03533 0.00318 -0.01585 0.00275 151 4YY 0.01851 -0.00549 0.02246 -0.02339 0.03450 152 4ZZ -0.01082 -0.01664 -0.02035 0.01200 -0.02548 153 4XY 0.00832 -0.00659 -0.01919 0.00299 0.00441 154 4XZ 0.01750 -0.01918 0.00366 -0.01325 -0.00288 155 4YZ 0.00390 0.00168 0.00100 0.00880 0.00427 156 14 C 1S -0.00744 -0.00112 -0.01609 0.00235 -0.03749 157 2S 0.18371 -0.10278 0.08880 -0.05387 0.36805 158 2PX -0.01133 -0.17254 0.31957 -0.18515 0.33104 159 2PY 0.19959 -0.05404 -0.08555 -0.00950 0.42726 160 2PZ 0.00731 -0.10318 0.22431 -0.09779 0.18149 161 3S -0.58031 0.44031 0.01749 -0.07883 -1.36318 162 3PX -0.18244 0.51827 -0.47668 0.47344 -1.10200 163 3PY -0.53186 0.44250 -0.06579 0.14687 -1.03267 164 3PZ -0.06938 0.30656 -0.36441 0.20253 -0.59281 165 4XX 0.02335 -0.03533 0.00318 -0.01585 -0.00272 166 4YY -0.01851 0.00549 0.02245 -0.02343 -0.03448 167 4ZZ 0.01082 0.01664 -0.02034 0.01203 0.02546 168 4XY 0.00832 -0.00660 0.01919 -0.00298 0.00439 169 4XZ -0.01750 0.01918 0.00367 -0.01324 0.00290 170 4YZ 0.00391 0.00168 -0.00099 -0.00879 0.00427 171 15 C 1S -0.00703 0.00439 0.04122 0.00968 0.02028 172 2S 0.10600 0.05711 -0.33336 -0.08963 -0.24815 173 2PX 0.33035 0.16094 0.03442 -0.22405 0.15946 174 2PY 0.12936 0.02837 -0.19189 -0.07758 -0.28791 175 2PZ -0.01802 -0.41606 -0.19093 0.00260 0.02011 176 3S -0.34134 -0.50156 1.10146 0.36325 0.99517 177 3PX -0.49383 -0.32958 0.07964 0.29445 -0.41772 178 3PY -0.26852 -0.40755 0.36995 0.14010 0.79477 179 3PZ 0.22030 0.27085 0.38746 0.01428 -0.47578 180 4XX -0.00800 0.00190 0.02266 -0.01199 0.02624 181 4YY 0.01419 0.00526 -0.01983 0.00177 -0.02420 182 4ZZ 0.00188 -0.01232 0.01848 0.01527 -0.00261 183 4XY -0.00997 0.02484 0.00905 0.00334 -0.01913 184 4XZ 0.02322 -0.01718 0.02221 -0.05888 0.01107 185 4YZ 0.01219 0.00883 0.00423 0.00533 -0.01992 186 16 H 1S -0.02604 0.02089 0.08119 0.03245 -0.00231 187 2S 0.02507 0.15483 0.13305 0.01006 -0.23710 188 3PX 0.01748 0.00446 -0.00921 -0.00167 0.00882 189 3PY -0.01031 0.00029 0.00753 0.00016 0.01635 190 3PZ -0.00432 -0.00169 -0.00141 -0.00499 0.00758 191 17 H 1S -0.04740 0.18024 -0.12172 0.01494 0.04176 192 2S 0.13183 -0.05017 -0.02412 -0.05855 -0.25700 193 3PX 0.00362 -0.00151 -0.00790 0.01637 0.00643 194 3PY -0.00401 0.00328 -0.00936 -0.00309 0.00229 195 3PZ -0.00176 0.00254 -0.00623 0.00403 0.00801 196 18 H 1S 0.04742 -0.18021 -0.12180 0.01485 -0.04179 197 2S -0.13184 0.05019 -0.02407 -0.05828 0.25712 198 3PX -0.00362 0.00151 -0.00790 0.01636 -0.00645 199 3PY -0.00401 0.00328 0.00936 0.00309 0.00229 200 3PZ 0.00176 -0.00254 -0.00624 0.00402 -0.00802 201 19 H 1S 0.02600 -0.02094 0.08124 0.03249 0.00221 202 2S -0.02506 -0.15490 0.13305 0.01024 0.23702 203 3PX -0.01747 -0.00446 -0.00921 -0.00169 -0.00882 204 3PY -0.01030 0.00029 -0.00753 -0.00015 0.01635 205 3PZ 0.00432 0.00169 -0.00142 -0.00499 -0.00757 206 20 H 1S -0.00543 -0.10457 -0.07976 0.13883 -0.17878 207 2S -0.24817 0.17577 -0.13252 0.21491 -0.24460 208 3PX 0.00563 0.02502 0.00003 -0.00172 -0.00085 209 3PY 0.00421 0.00142 -0.00868 0.00384 0.00391 210 3PZ 0.00636 0.01341 -0.00566 0.00058 0.00126 211 21 H 1S -0.05371 0.16798 -0.14317 0.12109 -0.09567 212 2S -0.09508 0.14744 -0.09660 0.14227 -0.32076 213 3PX 0.01113 -0.02119 -0.01255 0.00424 -0.01426 214 3PY 0.00796 0.00668 0.00167 0.00643 0.00096 215 3PZ 0.00015 -0.00287 -0.00564 -0.00106 -0.00617 216 22 H 1S 0.00541 0.10456 -0.07969 0.13907 0.17862 217 2S 0.24818 -0.17578 -0.13244 0.21526 0.24435 218 3PX -0.00563 -0.02501 0.00002 -0.00172 0.00085 219 3PY 0.00420 0.00142 0.00869 -0.00383 0.00391 220 3PZ -0.00636 -0.01341 -0.00566 0.00057 -0.00126 221 23 H 1S 0.05373 -0.16796 -0.14319 0.12118 0.09553 222 2S 0.09506 -0.14744 -0.09660 0.14257 0.32066 223 3PX -0.01112 0.02119 -0.01254 0.00426 0.01426 224 3PY 0.00796 0.00668 -0.00167 -0.00643 0.00097 225 3PZ -0.00015 0.00287 -0.00563 -0.00106 0.00617 81 82 83 84 85 V V V V V Eigenvalues -- 0.65146 0.67810 0.68373 0.69695 0.72235 1 1 C 1S 0.00941 -0.00497 -0.01002 0.00396 0.00441 2 2S -0.08273 0.09390 0.09300 -0.20848 0.04682 3 2PX 0.02576 0.04847 -0.17904 0.02172 0.22913 4 2PY -0.33468 -0.23457 -0.10520 0.19954 0.23209 5 2PZ 0.14631 0.03542 0.12191 -0.14622 -0.05211 6 3S 0.44935 -1.25191 -0.09583 0.75698 -0.86792 7 3PX -0.44271 -0.05299 0.68601 0.07300 -1.27313 8 3PY 1.03679 0.75693 0.34793 -0.58108 -0.64543 9 3PZ -0.43052 -0.42892 -0.12949 0.23618 -0.07339 10 4XX -0.05111 -0.05136 0.01416 0.02354 -0.02972 11 4YY 0.03055 -0.02414 0.01360 0.00180 -0.01960 12 4ZZ 0.01346 0.02880 -0.01406 -0.02783 0.01095 13 4XY -0.00341 -0.01886 -0.00623 -0.02986 0.01019 14 4XZ 0.00279 0.03743 0.02358 0.00892 0.02627 15 4YZ 0.00256 0.00799 0.00242 0.03764 0.00419 16 2 O 1S -0.01212 -0.00073 0.00663 0.01110 -0.00870 17 2S -0.02817 -0.11933 0.09945 -0.00705 -0.00875 18 2PX 0.07547 0.09338 -0.10012 -0.07775 0.04599 19 2PY -0.10988 -0.00314 0.04315 0.14402 0.00030 20 2PZ -0.12358 -0.12080 0.12699 0.05624 -0.07390 21 3S 0.52199 0.46528 -0.49350 -0.36892 0.45887 22 3PX -0.20643 -0.22949 0.09962 0.23360 -0.24425 23 3PY 0.03641 -0.06033 -0.09434 -0.09161 0.08922 24 3PZ 0.04279 -0.02097 -0.05635 -0.05067 -0.12793 25 4XX 0.03069 0.01635 0.03122 -0.02633 0.02909 26 4YY -0.03058 -0.04299 0.02782 0.00189 0.00655 27 4ZZ -0.01816 -0.05258 0.02273 0.00992 -0.03863 28 4XY 0.02076 0.01389 -0.00815 0.01062 -0.01900 29 4XZ 0.00165 -0.01210 -0.00242 -0.01330 0.00700 30 4YZ 0.01379 -0.01732 0.00013 -0.00335 -0.02336 31 3 C 1S 0.00000 -0.01085 0.00000 0.00422 0.00000 32 2S 0.00000 -0.11653 0.00007 -0.10909 -0.00002 33 2PX 0.00001 0.00279 0.00000 0.06050 0.00001 34 2PY -0.19403 0.00008 0.15723 0.00003 0.06444 35 2PZ 0.00001 -0.17221 0.00008 -0.04578 -0.00002 36 3S -0.00001 0.39520 -0.00021 0.18101 0.00004 37 3PX -0.00004 -0.05074 0.00002 -0.16063 -0.00001 38 3PY 0.28961 -0.00019 -0.35610 -0.00007 -0.27728 39 3PZ -0.00006 0.29621 -0.00013 0.03401 0.00003 40 4XX -0.00001 -0.04663 0.00003 -0.02979 0.00000 41 4YY 0.00000 -0.01636 0.00000 0.01495 0.00000 42 4ZZ 0.00001 0.03135 -0.00002 0.01937 0.00001 43 4XY -0.02611 0.00000 0.00708 0.00000 -0.02766 44 4XZ 0.00000 0.01002 -0.00001 0.02501 0.00000 45 4YZ -0.01083 0.00000 0.00992 0.00000 0.02012 46 4 C 1S -0.00940 -0.00497 0.01003 0.00397 -0.00441 47 2S 0.08273 0.09382 -0.09302 -0.20856 -0.04680 48 2PX -0.02569 0.04857 0.17901 0.02179 -0.22912 49 2PY -0.33473 0.23441 -0.10537 -0.19950 0.23212 50 2PZ -0.14639 0.03537 -0.12194 -0.14630 0.05214 51 3S -0.44935 -1.25206 0.09678 0.75729 0.86773 52 3PX 0.44261 -0.05357 -0.68602 0.07275 1.27315 53 3PY 1.03681 -0.75644 0.34846 0.58099 -0.64556 54 3PZ 0.43070 -0.42899 0.12987 0.23642 0.07326 55 4XX 0.05111 -0.05138 -0.01411 0.02354 0.02970 56 4YY -0.03054 -0.02416 -0.01357 0.00181 0.01960 57 4ZZ -0.01346 0.02881 0.01404 -0.02783 -0.01094 58 4XY -0.00342 0.01885 -0.00627 0.02985 0.01020 59 4XZ -0.00279 0.03742 -0.02362 0.00891 -0.02626 60 4YZ 0.00255 -0.00800 0.00244 -0.03764 0.00420 61 5 H 1S 0.00004 0.04482 -0.00004 0.07074 0.00002 62 2S 0.00003 -0.29818 0.00014 -0.08261 -0.00005 63 3PX 0.00000 0.01080 -0.00001 0.02012 0.00000 64 3PY -0.01081 0.00001 0.01499 0.00000 0.01022 65 3PZ 0.00000 0.01710 -0.00001 0.01330 0.00000 66 6 H 1S 0.00000 -0.12332 0.00010 -0.13399 0.00001 67 2S 0.00002 0.13260 -0.00009 0.15239 0.00000 68 3PX 0.00000 -0.00795 0.00001 -0.01286 0.00000 69 3PY 0.00482 0.00000 -0.00988 0.00000 -0.00901 70 3PZ 0.00000 0.00338 0.00000 -0.00393 0.00000 71 7 O 1S 0.01211 -0.00073 -0.00663 0.01110 0.00870 72 2S 0.02819 -0.11944 -0.09934 -0.00707 0.00875 73 2PX -0.07547 0.09348 0.10007 -0.07772 -0.04596 74 2PY -0.10990 0.00317 0.04320 -0.14399 0.00030 75 2PZ 0.12358 -0.12094 -0.12691 0.05618 0.07388 76 3S -0.52202 0.46575 0.49322 -0.36881 -0.45883 77 3PX 0.20642 -0.22957 -0.09948 0.23360 0.24421 78 3PY 0.03642 0.06023 -0.09444 0.09159 0.08921 79 3PZ -0.04279 -0.02091 0.05637 -0.05065 0.12794 80 4XX -0.03068 0.01632 -0.03124 -0.02634 -0.02908 81 4YY 0.03058 -0.04302 -0.02778 0.00188 -0.00655 82 4ZZ 0.01816 -0.05261 -0.02268 0.00992 0.03862 83 4XY 0.02076 -0.01390 -0.00813 -0.01062 -0.01900 84 4XZ -0.00165 -0.01211 0.00244 -0.01330 -0.00700 85 4YZ 0.01379 0.01732 0.00011 0.00335 -0.02336 86 8 H 1S -0.16986 0.03915 0.02998 0.09257 -0.09735 87 2S 0.03278 -0.04948 -0.10454 -0.11885 0.09937 88 3PX -0.00013 -0.01686 -0.00229 0.01757 0.01870 89 3PY -0.00600 -0.02053 -0.00439 0.01776 0.00321 90 3PZ 0.01748 0.00248 -0.00304 -0.00107 0.00924 91 9 H 1S 0.16989 0.03909 -0.03005 0.09255 0.09735 92 2S -0.03277 -0.04929 0.10463 -0.11892 -0.09939 93 3PX 0.00013 -0.01685 0.00230 0.01757 -0.01871 94 3PY -0.00600 0.02052 -0.00440 -0.01776 0.00321 95 3PZ -0.01747 0.00249 0.00304 -0.00107 -0.00924 96 10 C 1S -0.04661 0.00048 0.00927 0.00134 -0.02997 97 2S 0.15800 -0.11651 0.16549 0.02157 0.00064 98 2PX -0.31744 0.10998 0.34974 0.20451 0.42038 99 2PY 0.10750 0.02208 -0.23237 -0.01980 0.22042 100 2PZ -0.08376 0.09049 -0.22717 -0.10939 0.08529 101 3S 0.06371 0.32384 -0.44641 -0.61865 -0.03357 102 3PX 0.39536 -0.38427 -0.60483 -0.27318 -0.96648 103 3PY 0.43453 -0.02630 0.11965 0.05623 0.05162 104 3PZ 0.13566 -0.26273 0.38011 0.61932 0.06854 105 4XX 0.03930 -0.01049 -0.00970 0.01222 0.02336 106 4YY -0.03510 -0.01414 0.05324 0.00240 -0.05266 107 4ZZ -0.03600 0.00812 0.00562 -0.02101 -0.02509 108 4XY 0.00620 -0.00203 -0.00831 0.01820 -0.01003 109 4XZ -0.00006 -0.02121 -0.00778 -0.04268 -0.02468 110 4YZ -0.00628 0.01330 -0.00304 -0.05928 0.00952 111 11 C 1S 0.04662 0.00045 -0.00927 0.00134 0.02997 112 2S -0.15802 -0.11664 -0.16542 0.02152 -0.00063 113 2PX 0.31750 0.10967 -0.34990 0.20439 -0.42035 114 2PY 0.10742 -0.02235 -0.23239 0.01968 0.22048 115 2PZ 0.08379 0.09070 0.22713 -0.10930 -0.08527 116 3S -0.06359 0.32440 0.44647 -0.61862 0.03352 117 3PX -0.39542 -0.38376 0.60525 -0.27299 0.96643 118 3PY 0.43467 0.02629 0.11974 -0.05606 0.05146 119 3PZ -0.13571 -0.26316 -0.38009 0.61922 -0.06861 120 4XX -0.03930 -0.01047 0.00970 0.01223 -0.02337 121 4YY 0.03510 -0.01420 -0.05322 0.00237 0.05265 122 4ZZ 0.03600 0.00809 -0.00562 -0.02101 0.02510 123 4XY 0.00620 0.00202 -0.00831 -0.01820 -0.01003 124 4XZ 0.00006 -0.02120 0.00782 -0.04268 0.02468 125 4YZ -0.00630 -0.01331 -0.00307 0.05928 0.00953 126 12 C 1S -0.01866 -0.00613 -0.02425 -0.01290 0.01326 127 2S 0.16013 0.00728 0.15447 -0.00909 -0.00101 128 2PX 0.17616 -0.54950 0.00793 -0.18455 0.23693 129 2PY -0.04965 -0.04664 -0.06660 0.20479 -0.06628 130 2PZ 0.29941 0.15061 -0.03831 -0.35621 0.08952 131 3S -0.60926 -0.09125 -1.07222 -0.02215 0.12377 132 3PX -0.33864 1.67707 -0.04672 0.22131 -0.59430 133 3PY -0.01786 0.22098 0.28783 -0.71687 0.27858 134 3PZ -0.50963 -0.46536 0.29429 1.10970 -0.50902 135 4XX -0.01579 0.01374 -0.00057 -0.05393 -0.01956 136 4YY -0.00255 -0.00126 -0.01154 0.03771 0.02165 137 4ZZ 0.00328 -0.01935 -0.02416 -0.00819 0.01853 138 4XY -0.02161 -0.01377 0.00929 -0.00079 -0.03405 139 4XZ -0.01300 0.00632 -0.00752 0.01090 -0.04692 140 4YZ 0.00535 -0.00023 0.00162 -0.00113 -0.00512 141 13 C 1S -0.01117 0.00896 -0.00903 0.01815 -0.00751 142 2S 0.06399 -0.12841 0.04942 -0.05859 -0.02366 143 2PX -0.21834 -0.01633 -0.19511 -0.20970 -0.13964 144 2PY -0.19050 -0.25062 -0.43579 -0.18431 -0.00517 145 2PZ -0.07914 -0.08109 -0.15504 0.12835 -0.08816 146 3S -0.41641 1.05188 -0.33318 0.36485 -0.11346 147 3PX 0.49765 0.05691 0.36553 0.44438 0.69909 148 3PY 0.26940 0.63784 1.10663 0.40565 -0.62616 149 3PZ 0.14371 0.39509 0.31656 -0.39210 0.36898 150 4XX -0.02700 0.03240 0.02745 0.02947 -0.03624 151 4YY -0.01843 0.02984 -0.04057 0.00879 0.00289 152 4ZZ 0.02639 -0.03146 -0.00222 -0.00175 0.01100 153 4XY -0.00143 0.02986 0.00164 -0.04640 -0.00740 154 4XZ -0.00877 0.03921 0.01145 0.00773 -0.04710 155 4YZ -0.00230 -0.00888 0.00422 0.03606 -0.00110 156 14 C 1S 0.01117 0.00898 0.00902 0.01815 0.00751 157 2S -0.06401 -0.12849 -0.04928 -0.05860 0.02363 158 2PX 0.21828 -0.01623 0.19513 -0.20963 0.13965 159 2PY -0.19046 0.25021 -0.43608 0.18421 -0.00516 160 2PZ 0.07911 -0.08099 0.15504 0.12841 0.08815 161 3S 0.41657 1.05229 0.33207 0.36493 0.11363 162 3PX -0.49755 0.05688 -0.36561 0.44424 -0.69913 163 3PY 0.26933 -0.63674 1.10738 -0.40534 -0.62617 164 3PZ -0.14363 0.39493 -0.31672 -0.39226 -0.36897 165 4XX 0.02701 0.03238 -0.02748 0.02946 0.03624 166 4YY 0.01844 0.02988 0.04054 0.00879 -0.00288 167 4ZZ -0.02640 -0.03146 0.00225 -0.00175 -0.01100 168 4XY -0.00144 -0.02986 0.00165 0.04640 -0.00740 169 4XZ 0.00878 0.03919 -0.01149 0.00772 0.04711 170 4YZ -0.00230 0.00889 0.00423 -0.03606 -0.00110 171 15 C 1S 0.01865 -0.00612 0.02425 -0.01289 -0.01325 172 2S -0.16003 0.00725 -0.15440 -0.00914 0.00101 173 2PX -0.17621 -0.54947 -0.00735 -0.18458 -0.23702 174 2PY -0.04956 0.04669 -0.06653 -0.20480 -0.06627 175 2PZ -0.29941 0.15071 0.03830 -0.35619 -0.08949 176 3S 0.60894 -0.09068 1.07210 -0.02171 -0.12375 177 3PX 0.33878 1.67705 0.04512 0.22141 0.59452 178 3PY -0.01799 -0.22098 0.28779 0.71695 0.27846 179 3PZ 0.50960 -0.46567 -0.29428 1.10961 0.50899 180 4XX 0.01578 0.01372 0.00057 -0.05393 0.01956 181 4YY 0.00256 -0.00124 0.01153 0.03771 -0.02165 182 4ZZ -0.00328 -0.01932 0.02418 -0.00818 -0.01854 183 4XY -0.02162 0.01378 0.00928 0.00080 -0.03406 184 4XZ 0.01301 0.00633 0.00752 0.01090 0.04692 185 4YZ 0.00535 0.00024 0.00161 0.00113 -0.00512 186 16 H 1S -0.11686 -0.03220 -0.18366 0.07956 0.10428 187 2S 0.01433 -0.10430 -0.10183 0.16309 -0.12888 188 3PX 0.00163 -0.01578 -0.01064 0.00769 -0.02092 189 3PY -0.01372 0.00132 -0.01910 -0.01920 0.01775 190 3PZ -0.01263 0.00059 -0.00239 -0.00483 -0.00438 191 17 H 1S 0.13286 0.02831 -0.09020 0.00376 0.15223 192 2S -0.19245 0.09080 0.03236 -0.29265 -0.11696 193 3PX 0.00154 -0.00860 0.00579 -0.01551 0.02072 194 3PY 0.00135 -0.00229 -0.01212 0.00609 0.01497 195 3PZ 0.00988 0.00041 0.00107 0.00211 0.00526 196 18 H 1S -0.13289 0.02845 0.09013 0.00380 -0.15216 197 2S 0.19247 0.09064 -0.03236 -0.29261 0.11699 198 3PX -0.00154 -0.00860 -0.00578 -0.01551 -0.02072 199 3PY 0.00135 0.00228 -0.01212 -0.00609 0.01497 200 3PZ -0.00989 0.00041 -0.00108 0.00210 -0.00526 201 19 H 1S 0.11682 -0.03203 0.18363 0.07960 -0.10427 202 2S -0.01437 -0.10428 0.10190 0.16318 0.12886 203 3PX -0.00162 -0.01577 0.01065 0.00770 0.02092 204 3PY -0.01371 -0.00134 -0.01910 0.01919 0.01775 205 3PZ 0.01263 0.00059 0.00239 -0.00484 0.00438 206 20 H 1S 0.02064 -0.11437 0.06277 0.24616 -0.15561 207 2S -0.14394 -0.14532 0.15216 0.03455 -0.29231 208 3PX -0.01806 -0.03173 0.00639 0.00486 -0.00958 209 3PY -0.01381 0.00660 -0.00704 -0.03063 -0.00423 210 3PZ -0.01054 -0.01632 0.00572 -0.00676 -0.01947 211 21 H 1S -0.04931 -0.06519 0.09023 -0.02761 -0.12724 212 2S 0.04705 0.01745 0.03117 -0.11066 -0.31362 213 3PX -0.00999 -0.00570 0.00081 -0.02395 -0.02422 214 3PY -0.00572 -0.02554 -0.01534 0.01264 -0.00693 215 3PZ -0.00291 0.00518 -0.00550 -0.02993 0.00018 216 22 H 1S -0.02064 -0.11449 -0.06274 0.24615 0.15558 217 2S 0.14391 -0.14551 -0.15205 0.03449 0.29230 218 3PX 0.01806 -0.03173 -0.00637 0.00486 0.00958 219 3PY -0.01381 -0.00660 -0.00704 0.03063 -0.00423 220 3PZ 0.01054 -0.01633 -0.00571 -0.00676 0.01947 221 23 H 1S 0.04930 -0.06528 -0.09016 -0.02765 0.12724 222 2S -0.04702 0.01733 -0.03112 -0.11064 0.31360 223 3PX 0.00999 -0.00571 -0.00079 -0.02395 0.02421 224 3PY -0.00572 0.02553 -0.01536 -0.01264 -0.00693 225 3PZ 0.00291 0.00519 0.00550 -0.02992 -0.00018 86 87 88 89 90 V V V V V Eigenvalues -- 0.74459 0.78938 0.79157 0.80506 0.80640 1 1 C 1S -0.02106 -0.00988 -0.01591 0.03163 -0.00135 2 2S -0.32133 -0.03667 0.12843 -0.23412 0.08783 3 2PX -0.15081 -0.22168 -0.14442 0.01126 0.19462 4 2PY -0.18243 -0.28967 -0.08101 0.09846 0.02782 5 2PZ -0.23932 0.04619 -0.02587 0.32506 0.01749 6 3S 0.59404 0.08321 -0.30301 0.46008 -0.06957 7 3PX 0.43850 1.16816 0.30383 -0.17023 -0.27478 8 3PY 0.22377 1.91195 0.03802 -0.42352 -0.20653 9 3PZ 0.61581 -0.60435 -0.02630 -1.20793 -0.23399 10 4XX 0.02408 -0.03297 -0.00829 -0.01179 0.01100 11 4YY -0.07089 0.02656 0.02722 -0.01624 0.03209 12 4ZZ -0.02504 -0.00690 -0.04575 0.06012 -0.03799 13 4XY -0.01615 -0.02429 0.01912 0.00023 -0.05259 14 4XZ 0.00926 0.03131 -0.02552 0.00044 -0.00997 15 4YZ -0.01274 0.00083 -0.03800 0.02963 -0.08280 16 2 O 1S 0.01326 0.00170 -0.00090 -0.00172 0.00731 17 2S -0.12985 -0.07914 0.20688 -0.00187 -0.06025 18 2PX -0.09750 0.01262 0.25029 -0.00015 -0.04388 19 2PY 0.10240 0.03614 0.02475 0.02226 0.15291 20 2PZ 0.03112 -0.04354 0.06409 -0.04015 -0.00665 21 3S -0.33253 0.01877 -0.41801 0.10143 0.11084 22 3PX 0.23193 -0.02675 -0.09170 -0.07499 0.10142 23 3PY -0.27352 -0.17803 -0.04262 0.02840 -0.14497 24 3PZ -0.02451 0.09321 -0.12601 0.11080 -0.07585 25 4XX -0.08613 -0.00800 0.03829 0.00506 0.02956 26 4YY -0.03700 -0.04217 0.07140 0.00674 -0.06383 27 4ZZ -0.00239 -0.02165 0.07081 -0.01163 -0.01794 28 4XY -0.01825 0.03706 -0.00244 -0.00713 0.04517 29 4XZ -0.02558 -0.03253 0.00061 -0.02244 0.03641 30 4YZ -0.00908 0.00242 0.00644 0.00161 0.00081 31 3 C 1S -0.00254 0.00011 0.06763 0.00000 -0.01756 32 2S -0.43370 -0.00020 -0.12146 0.00005 0.29200 33 2PX 0.01209 0.00016 0.12323 0.00006 0.35551 34 2PY -0.00001 -0.07172 0.00012 0.04059 -0.00001 35 2PZ 0.01951 -0.00042 -0.29459 -0.00005 -0.31606 36 3S 0.91735 0.00009 0.07704 -0.00005 -0.43115 37 3PX 0.29456 -0.00096 -0.69187 -0.00024 -1.16101 38 3PY 0.00002 0.10658 -0.00017 -0.07635 0.00003 39 3PZ 0.05120 0.00091 0.64790 0.00009 0.63936 40 4XX 0.04098 0.00021 0.12137 -0.00002 -0.13388 41 4YY -0.02243 -0.00002 -0.00836 0.00002 0.09714 42 4ZZ -0.05599 0.00003 0.02269 0.00000 0.04436 43 4XY 0.00000 -0.00129 0.00000 -0.00420 0.00000 44 4XZ 0.03787 -0.00009 -0.05372 0.00000 -0.00156 45 4YZ 0.00000 0.01209 -0.00002 0.00271 0.00000 46 4 C 1S -0.02106 0.00984 -0.01594 -0.03164 -0.00133 47 2S -0.32132 0.03703 0.12833 0.23419 0.08772 48 2PX -0.15082 0.22120 -0.14510 -0.01117 0.19470 49 2PY 0.18244 -0.28945 0.08189 0.09852 -0.02795 50 2PZ -0.23928 -0.04632 -0.02568 -0.32507 0.01768 51 3S 0.59403 -0.08377 -0.30289 -0.46023 -0.06951 52 3PX 0.43853 -1.16721 0.30735 0.17009 -0.27522 53 3PY -0.22376 1.91187 -0.04387 -0.42360 0.20739 54 3PZ 0.61579 0.60459 -0.02836 1.20786 -0.23467 55 4XX 0.02408 0.03294 -0.00840 0.01179 0.01100 56 4YY -0.07089 -0.02649 0.02730 0.01625 0.03207 57 4ZZ -0.02503 0.00678 -0.04576 -0.06014 -0.03795 58 4XY 0.01615 -0.02437 -0.01904 0.00025 0.05258 59 4XZ 0.00926 -0.03140 -0.02541 -0.00044 -0.00997 60 4YZ 0.01274 0.00094 0.03800 0.02969 0.08280 61 5 H 1S -0.23627 0.00042 0.27012 -0.00001 0.06593 62 2S -0.00034 -0.00065 -0.47917 -0.00007 -0.53754 63 3PX 0.01298 -0.00006 -0.04085 -0.00001 -0.01515 64 3PY 0.00000 0.00504 -0.00001 -0.00178 0.00000 65 3PZ -0.00161 0.00009 0.06057 0.00000 0.02011 66 6 H 1S -0.04920 0.00121 0.74253 -0.00006 -0.40406 67 2S -0.50647 -0.00019 -0.03166 0.00024 1.35568 68 3PX 0.00927 0.00007 0.04109 -0.00001 -0.07196 69 3PY 0.00000 0.00071 0.00000 -0.00042 0.00000 70 3PZ 0.01673 0.00000 0.00306 0.00000 0.00069 71 7 O 1S 0.01326 -0.00171 -0.00089 0.00172 0.00731 72 2S -0.12983 0.07982 0.20663 0.00183 -0.06023 73 2PX -0.09751 -0.01184 0.25033 0.00015 -0.04389 74 2PY -0.10240 0.03611 -0.02487 0.02216 -0.15292 75 2PZ 0.03111 0.04374 0.06395 0.04013 -0.00666 76 3S -0.33258 -0.02011 -0.41788 -0.10137 0.11096 77 3PX 0.23193 0.02644 -0.09182 0.07500 0.10135 78 3PY 0.27352 -0.17794 0.04318 0.02853 0.14491 79 3PZ -0.02448 -0.09358 -0.12572 -0.11082 -0.07581 80 4XX -0.08612 0.00811 0.03827 -0.00505 0.02957 81 4YY -0.03700 0.04241 0.07127 -0.00678 -0.06381 82 4ZZ -0.00238 0.02188 0.07073 0.01162 -0.01795 83 4XY 0.01825 0.03708 0.00233 -0.00715 -0.04516 84 4XZ -0.02558 0.03253 0.00050 0.02246 0.03640 85 4YZ 0.00908 0.00240 -0.00644 0.00161 -0.00082 86 8 H 1S -0.15405 -0.03280 -0.25865 -0.26487 -0.32843 87 2S 0.21709 -0.07282 0.27821 1.08576 0.18096 88 3PX -0.00577 0.00099 0.01720 0.00340 0.01299 89 3PY -0.00543 0.00838 -0.00916 -0.02278 -0.01625 90 3PZ 0.03861 -0.00564 0.02237 0.05317 0.00603 91 9 H 1S -0.15409 0.03209 -0.25877 0.26466 -0.32854 92 2S 0.21717 0.07365 0.27809 -1.08556 0.18163 93 3PX -0.00576 -0.00093 0.01721 -0.00339 0.01299 94 3PY 0.00543 0.00841 0.00913 -0.02276 0.01626 95 3PZ 0.03861 0.00571 0.02236 -0.05316 0.00606 96 10 C 1S 0.00553 0.01507 0.01200 -0.01186 0.01500 97 2S -0.25016 -0.09658 0.03176 0.02518 -0.25043 98 2PX 0.16387 0.19455 0.14221 0.03595 -0.03034 99 2PY 0.04231 -0.03588 0.05807 -0.35370 0.10351 100 2PZ 0.13929 -0.08959 -0.12268 0.23081 -0.08416 101 3S 0.75078 0.26932 -0.07698 1.09863 0.23063 102 3PX -0.24924 -0.90847 -0.17441 -0.20581 0.09947 103 3PY -0.10207 -0.24280 -0.08575 1.79047 -0.21043 104 3PZ -0.49906 0.08850 0.31619 -1.30129 0.43471 105 4XX -0.01180 -0.01406 -0.01995 -0.01889 -0.01044 106 4YY -0.02736 0.00772 0.01183 0.06620 -0.01552 107 4ZZ 0.02767 0.01892 0.02582 -0.03695 0.01228 108 4XY 0.03050 -0.00521 0.01839 -0.00115 -0.00413 109 4XZ -0.06256 -0.00384 -0.00655 0.00235 0.02083 110 4YZ 0.00677 -0.01016 -0.03922 -0.00230 -0.07195 111 11 C 1S 0.00553 -0.01503 0.01205 0.01187 0.01499 112 2S -0.25018 0.09674 0.03146 -0.02532 -0.25036 113 2PX 0.16388 -0.19409 0.14284 -0.03597 -0.03037 114 2PY -0.04230 -0.03605 -0.05791 -0.35375 -0.10335 115 2PZ 0.13931 0.08924 -0.12296 -0.23087 -0.08407 116 3S 0.75088 -0.26957 -0.07604 -1.09848 0.23076 117 3PX -0.24926 0.90788 -0.17731 0.20597 0.09961 118 3PY 0.10211 -0.24260 0.08624 1.79053 0.20947 119 3PZ -0.49920 -0.08765 0.31648 1.30160 0.43447 120 4XX -0.01181 0.01400 -0.02000 0.01888 -0.01044 121 4YY -0.02735 -0.00767 0.01187 -0.06621 -0.01550 122 4ZZ 0.02768 -0.01884 0.02587 0.03696 0.01226 123 4XY -0.03050 -0.00527 -0.01837 -0.00115 0.00413 124 4XZ -0.06257 0.00381 -0.00655 -0.00233 0.02084 125 4YZ -0.00677 -0.01005 0.03925 -0.00226 0.07194 126 12 C 1S 0.00885 -0.00543 0.00121 -0.00601 -0.01185 127 2S -0.08838 0.05949 0.05552 -0.03243 -0.05198 128 2PX 0.12441 0.48367 -0.07389 0.07092 0.14359 129 2PY -0.04769 0.09631 0.06317 0.18579 0.20497 130 2PZ 0.30147 -0.10605 0.02708 0.18607 0.00200 131 3S -0.21616 -0.17184 0.16089 0.61665 0.14942 132 3PX -0.52106 -2.30656 0.16167 -0.57215 -0.16823 133 3PY 0.52915 -0.36383 -0.31618 -0.80150 -0.64179 134 3PZ -0.72919 0.68621 0.06787 -0.75598 0.24755 135 4XX 0.01014 0.01203 0.02280 -0.00026 0.00793 136 4YY 0.00717 -0.02089 -0.02037 -0.03233 -0.00798 137 4ZZ -0.03594 0.00586 0.01612 0.02746 -0.02629 138 4XY -0.02653 0.01993 0.00187 0.00439 0.00922 139 4XZ 0.01679 0.01524 -0.02634 0.01720 -0.00893 140 4YZ 0.00606 0.00157 -0.00748 -0.00598 -0.01017 141 13 C 1S -0.01578 0.00148 0.00185 -0.01438 -0.01375 142 2S -0.01844 0.02669 0.07721 0.13186 -0.11848 143 2PX -0.06225 0.13651 -0.04208 0.22681 0.01599 144 2PY 0.14693 0.27245 0.00644 0.14547 0.01877 145 2PZ 0.19656 0.22957 0.03253 -0.31442 -0.05005 146 3S -0.26565 -0.34618 -0.13018 -0.51129 0.25496 147 3PX 0.05204 -0.75462 0.13529 -1.06231 -0.27048 148 3PY -0.29370 -1.13676 -0.01410 -0.59835 0.19513 149 3PZ -0.47891 -1.15860 -0.10565 0.76706 -0.00189 150 4XX -0.02534 -0.04510 -0.00398 0.02785 -0.02683 151 4YY -0.00586 0.02358 0.00404 0.01730 0.00550 152 4ZZ -0.00981 0.01521 0.01578 -0.06505 -0.02423 153 4XY -0.00434 -0.00519 -0.00543 -0.00783 -0.00194 154 4XZ -0.00857 -0.00841 -0.00072 -0.04084 0.02170 155 4YZ 0.04143 -0.00928 0.02666 0.02981 -0.02205 156 14 C 1S -0.01578 -0.00147 0.00185 0.01437 -0.01375 157 2S -0.01843 -0.02641 0.07730 -0.13192 -0.11842 158 2PX -0.06225 -0.13662 -0.04165 -0.22678 0.01614 159 2PY -0.14693 0.27245 -0.00729 0.14545 -0.01881 160 2PZ 0.19655 -0.22946 0.03323 0.31438 -0.05028 161 3S -0.26568 0.34567 -0.13133 0.51143 0.25488 162 3PX 0.05200 0.75501 0.13285 1.06209 -0.27105 163 3PY 0.29366 -1.13674 0.01772 -0.59851 -0.19487 164 3PZ -0.47889 1.15820 -0.10923 -0.76706 -0.00114 165 4XX -0.02534 0.04510 -0.00412 -0.02786 -0.02681 166 4YY -0.00585 -0.02357 0.00412 -0.01730 0.00550 167 4ZZ -0.00982 -0.01515 0.01583 0.06503 -0.02426 168 4XY 0.00434 -0.00518 0.00545 -0.00783 0.00195 169 4XZ -0.00857 0.00840 -0.00076 0.04086 0.02169 170 4YZ -0.04143 -0.00938 -0.02663 0.02981 0.02203 171 15 C 1S 0.00885 0.00543 0.00119 0.00600 -0.01184 172 2S -0.08839 -0.05925 0.05567 0.03239 -0.05208 173 2PX 0.12440 -0.48388 -0.07234 -0.07085 0.14350 174 2PY 0.04765 0.09622 -0.06342 0.18567 -0.20495 175 2PZ 0.30145 0.10614 0.02675 -0.18604 0.00213 176 3S -0.21602 0.17195 0.16042 -0.61659 0.14970 177 3PX -0.52106 2.30686 0.15436 0.57203 -0.16803 178 3PY -0.52898 -0.36311 0.31719 -0.80120 0.64166 179 3PZ -0.72911 -0.68600 0.06986 0.75601 0.24673 180 4XX 0.01014 -0.01197 0.02283 0.00026 0.00793 181 4YY 0.00717 0.02083 -0.02042 0.03232 -0.00797 182 4ZZ -0.03594 -0.00580 0.01613 -0.02747 -0.02630 183 4XY 0.02652 0.01993 -0.00193 0.00439 -0.00922 184 4XZ 0.01679 -0.01531 -0.02629 -0.01721 -0.00892 185 4YZ -0.00606 0.00160 0.00747 -0.00597 0.01016 186 16 H 1S -0.01299 -0.06118 -0.04854 -0.08280 -0.09303 187 2S -0.29203 0.27598 0.25941 0.46187 0.34977 188 3PX -0.00669 0.01639 0.00116 0.00009 -0.00180 189 3PY 0.00596 -0.01650 -0.00841 -0.02313 -0.02781 190 3PZ -0.00089 0.00253 0.00265 0.01704 0.00206 191 17 H 1S 0.07619 -0.08844 0.17321 0.06208 0.22355 192 2S 0.07998 0.21960 -0.33350 -1.12617 -0.61116 193 3PX -0.02282 0.02046 -0.00898 0.00355 0.00636 194 3PY -0.00010 -0.01254 0.00996 0.01315 0.01308 195 3PZ 0.00754 -0.01249 0.02130 0.04028 0.03000 196 18 H 1S 0.07617 0.08893 0.17293 -0.06193 0.22360 197 2S 0.07994 -0.22050 -0.33289 1.12581 -0.61164 198 3PX -0.02281 -0.02049 -0.00891 -0.00355 0.00636 199 3PY 0.00011 -0.01257 -0.00993 0.01315 -0.01310 200 3PZ 0.00754 0.01255 0.02126 -0.04026 0.03002 201 19 H 1S -0.01299 0.06104 -0.04869 0.08274 -0.09298 202 2S -0.29200 -0.27528 0.26014 -0.46164 0.34963 203 3PX -0.00669 -0.01639 0.00121 -0.00009 -0.00180 204 3PY -0.00596 -0.01648 0.00846 -0.02311 0.02780 205 3PZ -0.00089 -0.00252 0.00266 -0.01704 0.00207 206 20 H 1S -0.01376 0.08296 0.07830 -0.10818 -0.22740 207 2S 0.15913 -0.27873 0.09364 0.64735 -0.09463 208 3PX 0.02872 -0.02752 0.00524 0.02642 0.00503 209 3PY -0.00165 0.00891 -0.00580 0.01813 -0.00218 210 3PZ -0.00819 -0.00333 -0.00088 0.00291 -0.01061 211 21 H 1S -0.24049 -0.09223 -0.00588 0.27267 -0.06871 212 2S -0.10772 0.42627 -0.00364 -0.84573 -0.13352 213 3PX 0.01238 0.00594 0.00096 -0.01099 -0.00844 214 3PY 0.01629 0.00584 0.00970 -0.02145 -0.01018 215 3PZ -0.00241 0.01495 -0.00628 -0.04724 0.01451 216 22 H 1S -0.01376 -0.08263 0.07855 0.10805 -0.22747 217 2S 0.15917 0.27901 0.09281 -0.64743 -0.09416 218 3PX 0.02872 0.02753 0.00516 -0.02642 0.00505 219 3PY 0.00165 0.00893 0.00577 0.01813 0.00217 220 3PZ -0.00819 0.00333 -0.00089 -0.00292 -0.01061 221 23 H 1S -0.24047 0.09220 -0.00616 -0.27274 -0.06856 222 2S -0.10772 -0.42622 -0.00236 0.84568 -0.13411 223 3PX 0.01238 -0.00593 0.00097 0.01098 -0.00844 224 3PY -0.01629 0.00580 -0.00972 -0.02145 0.01019 225 3PZ -0.00241 -0.01497 -0.00624 0.04725 0.01448 91 92 93 94 95 V V V V V Eigenvalues -- 0.81955 0.82980 0.83536 0.83963 0.84304 1 1 C 1S -0.00762 0.00794 -0.00247 -0.00150 -0.00056 2 2S 0.22521 0.01046 0.14665 -0.14262 0.12124 3 2PX 0.10583 0.11956 -0.03327 0.22049 -0.01294 4 2PY -0.06618 0.10522 -0.24477 0.07335 0.02073 5 2PZ -0.17215 0.12579 -0.04080 0.10702 -0.24267 6 3S -0.72788 -0.56727 -0.39790 0.35157 0.04057 7 3PX -0.11270 -0.72685 0.47173 -0.33761 -0.30238 8 3PY 0.19674 -0.95903 0.69430 -0.27169 0.11966 9 3PZ 0.33549 -0.67668 -0.16631 -0.29041 0.56968 10 4XX 0.00805 0.00164 0.02039 -0.00692 -0.01117 11 4YY 0.02101 -0.01040 0.02115 0.01163 0.01371 12 4ZZ -0.03784 -0.00581 -0.04327 -0.02523 0.01786 13 4XY -0.01625 0.02211 0.01024 -0.02678 0.00921 14 4XZ -0.00698 0.01571 0.00704 -0.00037 0.00741 15 4YZ -0.00697 -0.00236 -0.03036 -0.01001 -0.06785 16 2 O 1S 0.00129 -0.00207 0.00117 0.00391 -0.00157 17 2S -0.02662 -0.02064 -0.03685 -0.03040 -0.01277 18 2PX 0.02301 0.01690 -0.02062 0.10504 0.00427 19 2PY 0.00573 0.04224 -0.00702 0.08575 0.10179 20 2PZ -0.06190 0.01076 0.09073 -0.06369 -0.07556 21 3S 0.10863 0.29577 0.05322 0.05739 0.03383 22 3PX -0.14404 -0.12017 0.00785 -0.15958 -0.10264 23 3PY -0.04064 0.04837 -0.06256 -0.05420 -0.11069 24 3PZ 0.09738 -0.02563 -0.04059 0.13319 0.04941 25 4XX -0.00341 0.00939 -0.00567 -0.00478 0.00532 26 4YY -0.03274 0.00723 -0.02707 -0.02571 -0.01133 27 4ZZ 0.02123 -0.02759 0.00064 0.01369 -0.01914 28 4XY -0.01896 -0.01420 0.00336 -0.01318 0.00712 29 4XZ 0.02580 0.00824 0.01277 0.02237 -0.02168 30 4YZ 0.02704 -0.01062 0.00182 0.03082 -0.00385 31 3 C 1S -0.01160 0.00000 0.00000 0.00097 0.00747 32 2S 0.09997 0.00000 0.00008 0.03004 -0.18735 33 2PX -0.33003 0.00004 0.00020 -0.29699 -0.24127 34 2PY -0.00001 0.03612 -0.02520 -0.00002 -0.00002 35 2PZ 0.45358 -0.00005 -0.00017 0.28397 0.14106 36 3S -0.12912 0.00000 -0.00024 0.02608 0.52792 37 3PX 0.76117 -0.00011 -0.00049 0.43489 0.74249 38 3PY 0.00003 -0.10734 0.04127 0.00004 0.00007 39 3PZ -1.11875 0.00011 0.00053 -0.80448 -0.57618 40 4XX 0.08621 -0.00001 -0.00004 0.09381 0.00643 41 4YY 0.02904 0.00000 0.00000 0.04214 -0.01185 42 4ZZ -0.12611 0.00001 0.00003 -0.11505 0.01981 43 4XY 0.00000 -0.00710 0.00345 0.00000 0.00000 44 4XZ -0.03049 0.00000 0.00001 -0.03662 -0.00737 45 4YZ 0.00001 0.01743 -0.00213 0.00001 0.00000 46 4 C 1S -0.00762 -0.00794 0.00247 -0.00150 -0.00055 47 2S 0.22515 -0.01047 -0.14663 -0.14274 0.12104 48 2PX 0.10581 -0.11958 0.03315 0.22050 -0.01290 49 2PY 0.06619 0.10522 -0.24472 -0.07352 -0.02094 50 2PZ -0.17213 -0.12573 0.04089 0.10706 -0.24241 51 3S -0.72761 0.56725 0.39773 0.35193 0.04082 52 3PX -0.11266 0.72688 -0.47131 -0.33787 -0.30269 53 3PY -0.19683 -0.95913 0.69426 0.27219 -0.11894 54 3PZ 0.33554 0.67649 0.16615 -0.29029 0.56876 55 4XX 0.00805 -0.00165 -0.02037 -0.00693 -0.01119 56 4YY 0.02101 0.01040 -0.02116 0.01162 0.01367 57 4ZZ -0.03783 0.00581 0.04326 -0.02519 0.01791 58 4XY 0.01625 0.02212 0.01024 0.02678 -0.00921 59 4XZ -0.00698 -0.01571 -0.00706 -0.00037 0.00740 60 4YZ 0.00697 -0.00234 -0.03040 0.00999 0.06781 61 5 H 1S -0.41689 0.00003 0.00008 -0.33195 0.11863 62 2S 1.23006 -0.00012 -0.00042 0.96780 0.17244 63 3PX -0.00715 0.00000 0.00000 -0.01603 0.00477 64 3PY 0.00000 0.00597 0.00733 0.00000 0.00000 65 3PZ -0.06753 0.00001 0.00002 -0.04289 -0.00395 66 6 H 1S 0.23204 -0.00003 -0.00013 0.37250 0.00053 67 2S -0.93750 0.00012 0.00059 -0.79667 -0.68716 68 3PX 0.04181 -0.00001 -0.00003 0.04771 0.02762 69 3PY 0.00000 -0.00341 -0.00113 0.00000 0.00000 70 3PZ -0.00900 0.00000 0.00001 -0.00736 -0.02211 71 7 O 1S 0.00129 0.00207 -0.00117 0.00391 -0.00157 72 2S -0.02662 0.02064 0.03690 -0.03037 -0.01274 73 2PX 0.02301 -0.01690 0.02055 0.10504 0.00426 74 2PY -0.00573 0.04222 -0.00691 -0.08574 -0.10179 75 2PZ -0.06191 -0.01077 -0.09062 -0.06374 -0.07560 76 3S 0.10858 -0.29575 -0.05333 0.05731 0.03388 77 3PX -0.14401 0.12016 -0.00764 -0.15956 -0.10273 78 3PY 0.04064 0.04838 -0.06266 0.05415 0.11062 79 3PZ 0.09740 0.02563 0.04044 0.13322 0.04950 80 4XX -0.00341 -0.00939 0.00568 -0.00477 0.00532 81 4YY -0.03274 -0.00724 0.02709 -0.02569 -0.01131 82 4ZZ 0.02123 0.02758 -0.00063 0.01369 -0.01914 83 4XY 0.01896 -0.01421 0.00335 0.01318 -0.00710 84 4XZ 0.02579 -0.00825 -0.01277 0.02236 -0.02169 85 4YZ -0.02705 -0.01062 0.00184 -0.03083 0.00385 86 8 H 1S -0.05038 -0.04820 0.21038 -0.09783 -0.02404 87 2S 0.48053 0.41915 -0.38677 -0.16941 0.45063 88 3PX 0.00242 -0.00101 -0.00420 -0.00047 -0.00919 89 3PY -0.00024 0.00163 0.01716 -0.00049 -0.02294 90 3PZ 0.02594 0.02384 -0.02278 -0.01299 0.01496 91 9 H 1S -0.05042 0.04817 -0.21036 -0.09797 -0.02429 92 2S 0.48058 -0.41923 0.38660 -0.16912 0.45162 93 3PX 0.00242 0.00101 0.00421 -0.00047 -0.00919 94 3PY 0.00024 0.00163 0.01714 0.00050 0.02297 95 3PZ 0.02595 -0.02384 0.02278 -0.01297 0.01501 96 10 C 1S 0.01815 0.01960 -0.02067 -0.01343 0.01374 97 2S -0.27040 0.06285 0.26232 0.04696 0.21840 98 2PX 0.03399 -0.04950 0.00879 0.03675 -0.14352 99 2PY 0.21206 -0.00388 0.02129 -0.09419 -0.11390 100 2PZ -0.19716 -0.57779 0.27828 0.13460 -0.10355 101 3S 0.79759 -1.47606 -0.56072 -0.34698 -0.97359 102 3PX -0.00650 0.23675 -0.19363 -0.07762 0.13679 103 3PY -0.73406 0.23412 0.19743 0.25601 0.72534 104 3PZ 0.72532 3.18744 -0.57821 -0.25311 0.12531 105 4XX -0.01589 -0.01192 0.02019 -0.00073 -0.01513 106 4YY 0.00244 0.01468 0.00023 -0.00624 -0.00482 107 4ZZ 0.00877 0.00387 -0.02220 -0.01818 0.07385 108 4XY -0.00934 -0.00279 0.00218 0.00141 -0.02233 109 4XZ 0.01156 0.01101 -0.00954 -0.00011 -0.01172 110 4YZ -0.06184 -0.02900 0.05527 0.00378 -0.08326 111 11 C 1S 0.01815 -0.01960 0.02067 -0.01342 0.01375 112 2S -0.27042 -0.06286 -0.26250 0.04682 0.21828 113 2PX 0.03398 0.04947 -0.00873 0.03676 -0.14349 114 2PY -0.21199 -0.00392 0.02116 0.09418 0.11381 115 2PZ -0.19715 0.57772 -0.27831 0.13451 -0.10370 116 3S 0.79786 1.47607 0.56158 -0.34663 -0.97366 117 3PX -0.00646 -0.23668 0.19361 -0.07753 0.13689 118 3PY 0.73384 0.23426 0.19807 -0.25581 -0.72489 119 3PZ 0.72513 -3.18732 0.57835 -0.25310 0.12576 120 4XX -0.01589 0.01191 -0.02018 -0.00074 -0.01513 121 4YY 0.00245 -0.01467 -0.00023 -0.00624 -0.00485 122 4ZZ 0.00878 -0.00386 0.02217 -0.01817 0.07387 123 4XY 0.00934 -0.00279 0.00217 -0.00141 0.02234 124 4XZ 0.01157 -0.01100 0.00955 -0.00011 -0.01169 125 4YZ 0.06184 -0.02898 0.05522 -0.00375 0.08329 126 12 C 1S -0.00792 0.01381 0.03044 -0.00153 0.01044 127 2S -0.02331 -0.06562 -0.28517 -0.03611 0.01427 128 2PX -0.02194 0.04569 0.10121 -0.00408 -0.04039 129 2PY 0.18068 -0.33956 -0.37924 0.15371 -0.25254 130 2PZ 0.02242 0.27185 -0.09586 -0.01783 -0.24172 131 3S 0.09720 -0.89051 0.45519 -0.24184 0.04866 132 3PX 0.10427 -0.48981 -0.47028 0.05255 0.04042 133 3PY -0.70829 1.65470 1.02295 -0.24899 0.89844 134 3PZ -0.22933 -2.11866 0.07064 0.32034 0.98900 135 4XX -0.02397 0.02033 -0.03552 -0.00181 0.05677 136 4YY 0.01291 0.04262 0.11758 0.01410 -0.00750 137 4ZZ 0.00012 -0.06541 -0.06272 -0.03115 -0.02193 138 4XY 0.00524 0.00465 0.00824 0.02452 -0.00973 139 4XZ 0.01133 0.00697 0.01184 -0.00450 0.02282 140 4YZ 0.01916 0.05468 -0.01766 -0.01172 -0.05651 141 13 C 1S -0.00176 0.00528 0.00083 -0.00137 -0.01322 142 2S 0.02195 -0.01177 -0.03731 -0.26673 0.33474 143 2PX 0.12938 0.19736 0.25897 -0.12194 -0.11920 144 2PY -0.01187 0.13549 -0.04871 -0.06787 0.08168 145 2PZ -0.32128 -0.03891 -0.23881 0.35513 0.00082 146 3S -0.06953 0.23537 0.13125 0.74627 -0.37192 147 3PX -0.43646 -0.89896 -0.84928 0.08383 0.58892 148 3PY 0.11959 -1.00307 -0.06194 0.34533 -0.21369 149 3PZ 0.59708 0.09487 0.84639 -0.68827 0.02901 150 4XX 0.04865 0.00593 0.00786 -0.04688 -0.04059 151 4YY 0.00947 0.01390 -0.00501 -0.01437 0.05295 152 4ZZ -0.06209 -0.00232 0.00294 0.03460 0.00732 153 4XY -0.04025 -0.01678 -0.03396 0.00480 0.09748 154 4XZ -0.02423 0.01004 -0.00065 0.06024 0.04493 155 4YZ 0.03038 -0.00560 0.00328 -0.10193 0.04996 156 14 C 1S -0.00176 -0.00529 -0.00082 -0.00137 -0.01322 157 2S 0.02196 0.01179 0.03729 -0.26670 0.33481 158 2PX 0.12937 -0.19738 -0.25888 -0.12208 -0.11941 159 2PY 0.01187 0.13547 -0.04869 0.06785 -0.08173 160 2PZ -0.32131 0.03889 0.23866 0.35526 0.00109 161 3S -0.06962 -0.23544 -0.13154 0.74622 -0.37198 162 3PX -0.43644 0.89896 0.84893 0.08434 0.58957 163 3PY -0.11963 -1.00307 -0.06191 -0.34541 0.21390 164 3PZ 0.59713 -0.09485 -0.84613 -0.68872 0.02802 165 4XX 0.04866 -0.00594 -0.00782 -0.04689 -0.04062 166 4YY 0.00946 -0.01389 0.00500 -0.01437 0.05297 167 4ZZ -0.06210 0.00232 -0.00296 0.03461 0.00732 168 4XY 0.04024 -0.01680 -0.03391 -0.00482 -0.09749 169 4XZ -0.02424 -0.01004 0.00060 0.06025 0.04494 170 4YZ -0.03038 -0.00560 0.00327 0.10192 -0.04995 171 15 C 1S -0.00793 -0.01381 -0.03045 -0.00154 0.01043 172 2S -0.02326 0.06562 0.28517 -0.03597 0.01438 173 2PX -0.02195 -0.04570 -0.10121 -0.00418 -0.04047 174 2PY -0.18077 -0.33953 -0.37933 -0.15392 0.25241 175 2PZ 0.02242 -0.27187 0.09601 -0.01779 -0.24164 176 3S 0.09722 0.89064 -0.45511 -0.24189 0.04837 177 3PX 0.10436 0.48995 0.47027 0.05296 0.04038 178 3PY 0.70865 1.65449 1.02347 0.24956 -0.89832 179 3PZ -0.22924 2.11877 -0.07140 0.32043 0.98886 180 4XX -0.02397 -0.02032 0.03548 -0.00180 0.05680 181 4YY 0.01289 -0.04263 -0.11759 0.01404 -0.00757 182 4ZZ 0.00013 0.06541 0.06274 -0.03110 -0.02190 183 4XY -0.00523 0.00465 0.00824 -0.02451 0.00972 184 4XZ 0.01134 -0.00697 -0.01185 -0.00451 0.02282 185 4YZ -0.01916 0.05469 -0.01772 0.01171 0.05650 186 16 H 1S 0.00216 0.13810 0.31300 -0.03036 0.00693 187 2S 0.34883 -0.91561 -1.15040 0.11423 -0.48620 188 3PX -0.00103 -0.00248 0.00832 0.00533 0.00438 189 3PY -0.01985 0.04271 0.06375 -0.01807 0.03090 190 3PZ 0.01885 0.00221 -0.01603 -0.01261 -0.00708 191 17 H 1S 0.09625 -0.24350 0.20864 -0.02826 0.34531 192 2S -0.95497 1.38789 -0.68413 0.29966 -0.02271 193 3PX 0.00655 -0.00764 0.00898 -0.00308 0.00259 194 3PY 0.02366 -0.03109 0.04532 -0.01010 -0.00321 195 3PZ 0.03616 -0.04705 0.02490 -0.02141 0.01960 196 18 H 1S 0.09624 0.24360 -0.20885 -0.02835 0.34520 197 2S -0.95509 -1.38806 0.68391 0.29992 -0.02219 198 3PX 0.00655 0.00764 -0.00898 -0.00309 0.00258 199 3PY -0.02366 -0.03109 0.04532 0.01013 0.00323 200 3PZ 0.03617 0.04706 -0.02489 -0.02142 0.01958 201 19 H 1S 0.00210 -0.13813 -0.31299 -0.03053 0.00679 202 2S 0.34910 0.91563 1.15069 0.11487 -0.48576 203 3PX -0.00103 0.00248 -0.00832 0.00533 0.00437 204 3PY 0.01986 0.04271 0.06376 0.01811 -0.03088 205 3PZ 0.01886 -0.00221 0.01604 -0.01259 -0.00707 206 20 H 1S 0.12471 -0.00849 -0.00561 -0.31649 -0.27166 207 2S -0.60301 0.23324 0.73689 0.38534 0.70411 208 3PX -0.03205 0.01626 0.01346 0.01922 0.04227 209 3PY -0.00900 0.00481 0.03174 0.00664 0.00227 210 3PZ 0.00277 -0.00293 -0.02638 -0.02465 -0.00250 211 21 H 1S -0.17712 0.05029 -0.00887 0.23672 -0.09799 212 2S 0.54213 -0.12227 -0.42650 -0.96022 0.26888 213 3PX -0.00273 -0.00466 0.01052 -0.01735 -0.00371 214 3PY -0.00316 0.01066 -0.01087 -0.02862 0.02175 215 3PZ 0.03927 -0.01425 -0.01802 -0.03963 0.01106 216 22 H 1S 0.12469 0.00842 0.00589 -0.31649 -0.27157 217 2S -0.60299 -0.23314 -0.73738 0.38492 0.70330 218 3PX -0.03205 -0.01625 -0.01349 0.01921 0.04225 219 3PY 0.00900 0.00481 0.03174 -0.00663 -0.00225 220 3PZ 0.00277 0.00293 0.02639 -0.02464 -0.00248 221 23 H 1S -0.17708 -0.05031 0.00884 0.23673 -0.09800 222 2S 0.54206 0.12236 0.42677 -0.96001 0.26939 223 3PX -0.00273 0.00466 -0.01051 -0.01735 -0.00371 224 3PY 0.00316 0.01066 -0.01086 0.02862 -0.02176 225 3PZ 0.03927 0.01426 0.01803 -0.03962 0.01108 96 97 98 99 100 V V V V V Eigenvalues -- 0.85230 0.87123 0.87789 0.88192 0.90555 1 1 C 1S -0.01844 -0.00131 -0.00031 -0.00960 0.00832 2 2S 0.16734 -0.55642 0.11304 0.13310 -0.19219 3 2PX 0.00209 -0.00106 0.01825 0.00394 -0.07490 4 2PY -0.08159 0.16762 -0.04037 0.01924 -0.06178 5 2PZ -0.30533 0.37780 -0.37817 -0.17294 0.12257 6 3S -0.02577 1.46987 -0.02340 -0.15228 0.30998 7 3PX 0.04422 -0.20122 -0.36747 -0.21703 1.15109 8 3PY 0.34295 -0.47321 0.35598 -0.00778 0.59419 9 3PZ 1.35267 -0.85713 1.37244 0.19000 -0.18661 10 4XX 0.03250 -0.06823 -0.00976 -0.02843 -0.06414 11 4YY 0.01222 -0.03922 0.01117 0.04467 -0.00220 12 4ZZ -0.04440 0.05836 0.00829 -0.03034 0.06845 13 4XY -0.01225 0.03257 0.01188 -0.06008 0.00572 14 4XZ 0.00792 0.00432 -0.00766 -0.04847 0.01077 15 4YZ -0.01832 0.01666 -0.03410 -0.06139 0.01973 16 2 O 1S 0.00630 -0.00624 -0.00214 0.00062 -0.00153 17 2S -0.06858 -0.03325 0.03974 0.08060 0.12753 18 2PX 0.02997 0.08448 0.07223 0.06777 0.04618 19 2PY 0.02496 0.03421 -0.02959 0.11974 -0.14580 20 2PZ -0.00711 -0.04151 -0.17431 0.07565 -0.17781 21 3S -0.04845 0.07467 -0.06248 -0.03533 -0.48053 22 3PX 0.13687 -0.15416 -0.05253 -0.15724 0.02994 23 3PY -0.06015 0.05208 0.01253 -0.08756 0.12295 24 3PZ -0.06714 0.12199 -0.00546 -0.10240 0.31136 25 4XX -0.01982 -0.03076 0.01096 0.04076 0.02477 26 4YY -0.02096 0.02102 0.01014 -0.00698 0.02098 27 4ZZ -0.00961 -0.03130 0.01289 0.03347 0.05965 28 4XY 0.01868 -0.00409 0.01152 0.04279 -0.00467 29 4XZ 0.00230 -0.03236 -0.00613 0.01735 -0.01889 30 4YZ -0.00350 -0.01395 -0.01268 0.02451 0.01279 31 3 C 1S 0.00000 0.00582 0.00001 0.02237 0.00000 32 2S 0.00007 -0.18164 0.00017 0.21745 -0.00010 33 2PX 0.00004 -0.13368 0.00003 -0.10171 -0.00003 34 2PY -0.04368 -0.00001 -0.01024 0.00000 0.01732 35 2PZ 0.00000 -0.02182 0.00001 0.04130 -0.00002 36 3S -0.00018 0.46053 -0.00035 -0.29319 0.00029 37 3PX -0.00009 0.24752 -0.00010 0.15893 0.00002 38 3PY 0.15582 0.00000 -0.01604 0.00000 0.08292 39 3PZ 0.00004 0.05554 -0.00008 -0.29127 -0.00001 40 4XX 0.00000 0.02347 -0.00001 -0.00404 0.00000 41 4YY 0.00001 -0.03049 0.00004 0.06932 0.00000 42 4ZZ 0.00000 0.01793 0.00000 0.01659 -0.00001 43 4XY 0.00267 0.00000 -0.00292 0.00000 -0.00661 44 4XZ 0.00000 0.02838 -0.00002 -0.01805 -0.00001 45 4YZ 0.00862 0.00000 -0.00872 0.00001 -0.05824 46 4 C 1S 0.01844 -0.00131 0.00030 -0.00960 -0.00832 47 2S -0.16733 -0.55653 -0.11261 0.13320 0.19216 48 2PX -0.00208 -0.00106 -0.01826 0.00394 0.07493 49 2PY -0.08163 -0.16772 -0.04030 -0.01918 -0.06177 50 2PZ 0.30535 0.37806 0.37785 -0.17326 -0.12258 51 3S 0.02560 1.46991 0.02234 -0.15226 -0.30958 52 3PX -0.04416 -0.20104 0.36752 -0.21721 -1.15128 53 3PY 0.34310 0.47369 0.35583 0.00741 0.59425 54 3PZ -1.35279 -0.85813 -1.37182 0.19119 0.18672 55 4XX -0.03250 -0.06823 0.00979 -0.02844 0.06415 56 4YY -0.01221 -0.03923 -0.01111 0.04467 0.00219 57 4ZZ 0.04439 0.05837 -0.00836 -0.03032 -0.06844 58 4XY -0.01225 -0.03257 0.01194 0.06008 0.00572 59 4XZ -0.00793 0.00432 0.00762 -0.04847 -0.01076 60 4YZ -0.01835 -0.01669 -0.03405 0.06142 0.01976 61 5 H 1S -0.00003 0.06228 0.00000 0.09856 0.00001 62 2S 0.00004 -0.18349 0.00015 0.23109 -0.00006 63 3PX 0.00000 0.00718 0.00000 0.00339 0.00000 64 3PY 0.00394 0.00000 -0.01662 0.00001 -0.03432 65 3PZ 0.00000 0.01016 0.00000 0.00069 0.00000 66 6 H 1S -0.00002 0.15266 -0.00002 0.04695 0.00003 67 2S 0.00013 -0.33875 0.00015 -0.05838 -0.00012 68 3PX -0.00001 0.02948 -0.00001 0.01226 0.00000 69 3PY -0.00032 0.00000 0.00641 0.00000 0.01783 70 3PZ 0.00000 0.00971 0.00000 -0.01141 0.00000 71 7 O 1S -0.00631 -0.00624 0.00214 0.00061 0.00153 72 2S 0.06860 -0.03326 -0.03964 0.08063 -0.12757 73 2PX -0.02998 0.08444 -0.07223 0.06784 -0.04621 74 2PY 0.02500 -0.03423 -0.02964 -0.11971 -0.14590 75 2PZ 0.00714 -0.04143 0.17441 0.07549 0.17776 76 3S 0.04849 0.07473 0.06237 -0.03543 0.48049 77 3PX -0.13686 -0.15416 0.05254 -0.15727 -0.02989 78 3PY -0.06022 -0.05210 0.01259 0.08756 0.12312 79 3PZ 0.06711 0.12202 0.00530 -0.10237 -0.31134 80 4XX 0.01982 -0.03076 -0.01090 0.04077 -0.02478 81 4YY 0.02096 0.02102 -0.01015 -0.00697 -0.02100 82 4ZZ 0.00962 -0.03131 -0.01284 0.03348 -0.05966 83 4XY 0.01868 0.00410 0.01149 -0.04280 -0.00466 84 4XZ -0.00229 -0.03236 0.00617 0.01734 0.01889 85 4YZ -0.00351 0.01395 -0.01270 -0.02451 0.01280 86 8 H 1S 0.22899 0.22829 -0.01345 -0.30258 -0.29749 87 2S -1.07000 -1.20463 -0.90507 0.45220 0.43966 88 3PX 0.01160 -0.01041 0.00451 0.02318 0.01386 89 3PY 0.02103 0.00194 0.03565 -0.01204 -0.00879 90 3PZ -0.04831 -0.06479 -0.02195 0.02588 0.02329 91 9 H 1S -0.22900 0.22824 0.01306 -0.30258 0.29749 92 2S 1.06993 -1.20384 0.90611 0.45141 -0.43965 93 3PX -0.01160 -0.01041 -0.00448 0.02318 -0.01386 94 3PY 0.02102 -0.00190 0.03566 0.01201 -0.00878 95 3PZ 0.04831 -0.06476 0.02201 0.02586 -0.02329 96 10 C 1S 0.00495 -0.00096 0.02304 -0.01223 -0.00218 97 2S -0.09464 -0.13573 -0.20820 0.22436 -0.43567 98 2PX -0.06911 0.03728 -0.01770 -0.00518 0.01854 99 2PY 0.12084 -0.07905 -0.57622 -0.21987 0.25619 100 2PZ -0.19510 0.06059 0.00628 0.42450 -0.02549 101 3S 0.16191 -0.26948 1.67779 -1.02340 1.17983 102 3PX 0.00442 0.08044 -0.02685 -0.01664 -0.10433 103 3PY -0.23605 0.43664 1.97791 0.69830 -1.66073 104 3PZ 0.68260 -0.15980 -0.34309 -0.87131 -0.93809 105 4XX -0.01114 0.00764 -0.02877 0.06588 -0.03595 106 4YY -0.02200 -0.03307 0.11001 -0.01021 -0.05031 107 4ZZ 0.02908 0.00880 -0.04997 -0.04735 0.03753 108 4XY -0.00498 -0.02111 -0.00118 -0.00074 -0.00140 109 4XZ -0.02062 0.06366 -0.01161 0.00282 -0.00115 110 4YZ -0.02933 -0.03880 0.00636 0.04492 -0.02215 111 11 C 1S -0.00495 -0.00097 -0.02305 -0.01222 0.00219 112 2S 0.09457 -0.13567 0.20843 0.22415 0.43575 113 2PX 0.06917 0.03732 0.01768 -0.00520 -0.01851 114 2PY 0.12079 0.07867 -0.57613 0.22028 0.25624 115 2PZ 0.19517 0.06054 -0.00601 0.42453 0.02552 116 3S -0.16159 -0.27040 -1.67820 -1.02188 -1.18016 117 3PX -0.00449 0.08042 0.02689 -0.01668 0.10421 118 3PY -0.23579 -0.43532 1.97778 -0.69975 -1.66101 119 3PZ -0.68273 -0.15950 0.34256 -0.87174 0.93796 120 4XX 0.01115 0.00766 0.02882 0.06585 0.03595 121 4YY 0.02200 -0.03314 -0.10999 -0.01013 0.05032 122 4ZZ -0.02912 0.00884 0.04992 -0.04739 -0.03752 123 4XY -0.00498 0.02110 -0.00123 0.00073 -0.00141 124 4XZ 0.02061 0.06368 0.01158 0.00281 0.00116 125 4YZ -0.02937 0.03881 0.00627 -0.04492 -0.02214 126 12 C 1S -0.02121 -0.00228 0.00238 0.00448 0.00804 127 2S 0.25867 -0.03149 -0.12744 -0.19345 -0.15086 128 2PX 0.06175 0.07873 0.04193 -0.00230 -0.04377 129 2PY 0.24691 0.06511 -0.03829 -0.07202 -0.15977 130 2PZ -0.02908 -0.05483 0.14967 -0.09866 -0.28571 131 3S -0.59398 -0.27258 0.64917 0.12405 0.57588 132 3PX 0.38945 -0.01294 0.20505 -0.00647 0.15790 133 3PY -0.78336 0.10194 -0.41917 0.50339 0.34115 134 3PZ -0.20621 0.54561 -0.30030 0.35244 2.20131 135 4XX 0.02047 0.03414 -0.05680 -0.00826 -0.07942 136 4YY -0.06396 -0.02389 0.06850 0.03949 0.04129 137 4ZZ 0.03219 -0.03347 -0.00756 -0.05231 0.05572 138 4XY -0.02071 0.00564 -0.01795 0.00900 0.01225 139 4XZ -0.01411 -0.01071 -0.01563 -0.00497 0.00312 140 4YZ 0.01544 -0.03355 0.01636 0.00797 0.04696 141 13 C 1S 0.01215 -0.01686 0.00385 -0.00073 0.00122 142 2S -0.09932 -0.28159 -0.19279 -0.15565 -0.10234 143 2PX 0.19312 0.03315 0.01857 0.18096 0.09175 144 2PY 0.00789 0.04510 -0.12177 -0.06476 -0.17339 145 2PZ -0.48479 -0.22546 0.16423 -0.19703 -0.09599 146 3S 0.04828 0.66443 0.13852 0.53270 0.46646 147 3PX -0.54455 -0.04312 0.01735 -0.24991 0.30366 148 3PY 0.18433 0.13390 0.51542 0.20071 0.90902 149 3PZ 1.62220 0.30422 -0.46614 0.17235 -0.06087 150 4XX 0.02801 -0.00974 0.01454 0.01595 0.07445 151 4YY -0.00524 -0.01656 -0.01993 0.00022 -0.01855 152 4ZZ -0.02052 -0.04166 -0.01211 -0.02681 -0.05198 153 4XY -0.00840 -0.01876 -0.02377 -0.06231 -0.03646 154 4XZ -0.05521 -0.00232 -0.05885 0.01068 -0.03834 155 4YZ 0.03888 0.09049 -0.01748 0.04674 0.02248 156 14 C 1S -0.01215 -0.01686 -0.00383 -0.00073 -0.00122 157 2S 0.09921 -0.28146 0.19274 -0.15583 0.10227 158 2PX -0.19303 0.03314 -0.01839 0.18099 -0.09170 159 2PY 0.00794 -0.04518 -0.12165 0.06485 -0.17337 160 2PZ 0.48476 -0.22553 -0.16425 -0.19694 0.09598 161 3S -0.04814 0.66438 -0.13839 0.53284 -0.46621 162 3PX 0.54431 -0.04313 -0.01766 -0.24988 -0.30365 163 3PY 0.18425 -0.13351 0.51530 -0.20119 0.90899 164 3PZ -1.62214 0.30434 0.46609 0.17208 0.06091 165 4XX -0.02799 -0.00975 -0.01452 0.01597 -0.07445 166 4YY 0.00522 -0.01654 0.01992 0.00019 0.01854 167 4ZZ 0.02052 -0.04166 0.01212 -0.02682 0.05199 168 4XY -0.00835 0.01874 -0.02371 0.06233 -0.03645 169 4XZ 0.05519 -0.00229 0.05883 0.01062 0.03833 170 4YZ 0.03889 -0.09049 -0.01747 -0.04673 0.02246 171 15 C 1S 0.02120 -0.00228 -0.00238 0.00448 -0.00803 172 2S -0.25870 -0.03144 0.12733 -0.19347 0.15094 173 2PX -0.06173 0.07869 -0.04197 -0.00226 0.04379 174 2PY 0.24686 -0.06513 -0.03822 0.07197 -0.15980 175 2PZ 0.02916 -0.05491 -0.14965 -0.09856 0.28567 176 3S 0.59403 -0.27286 -0.64889 0.12444 -0.57624 177 3PX -0.38948 -0.01312 -0.20513 -0.00628 -0.15801 178 3PY -0.78313 -0.10232 -0.41936 -0.50280 0.34117 179 3PZ 0.20582 0.54578 0.29998 0.35234 -2.20097 180 4XX -0.02050 0.03417 0.05676 -0.00831 0.07943 181 4YY 0.06398 -0.02393 -0.06846 0.03953 -0.04131 182 4ZZ -0.03219 -0.03345 0.00755 -0.05230 -0.05570 183 4XY -0.02070 -0.00566 -0.01796 -0.00898 0.01224 184 4XZ 0.01410 -0.01070 0.01562 -0.00499 -0.00311 185 4YZ 0.01542 0.03356 0.01632 -0.00798 0.04697 186 16 H 1S -0.18811 -0.17259 0.13958 0.12235 0.13000 187 2S 0.82797 0.07795 -0.22257 -0.53447 -0.54496 188 3PX 0.00241 0.00725 -0.00516 -0.00267 -0.00136 189 3PY -0.04401 -0.01704 0.00660 0.01830 0.02803 190 3PZ -0.00828 -0.01689 0.03040 -0.01028 0.02384 191 17 H 1S -0.10182 0.18482 -0.04528 -0.21833 -0.22540 192 2S 0.57549 0.06882 -0.58201 1.16715 0.62393 193 3PX 0.01323 0.02354 0.00636 0.00097 0.00134 194 3PY -0.02329 -0.00827 0.00221 -0.02427 -0.03198 195 3PZ -0.02336 0.00494 0.01353 -0.06182 -0.02580 196 18 H 1S 0.10166 0.18481 0.04494 -0.21836 0.22544 197 2S -0.57540 0.06934 0.58286 1.16670 -0.62380 198 3PX -0.01324 0.02354 -0.00637 0.00098 -0.00134 199 3PY -0.02329 0.00827 0.00223 0.02427 -0.03197 200 3PZ 0.02334 0.00492 -0.01358 -0.06181 0.02580 201 19 H 1S 0.18816 -0.17267 -0.13940 0.12243 -0.13007 202 2S -0.82792 0.07804 0.22222 -0.53439 0.54501 203 3PX -0.00242 0.00725 0.00515 -0.00268 0.00136 204 3PY -0.04400 0.01704 0.00658 -0.01829 0.02804 205 3PZ 0.00828 -0.01690 -0.03040 -0.01026 -0.02385 206 20 H 1S -0.24928 -0.01493 -0.22693 0.14671 -0.24064 207 2S 1.04390 -0.40851 0.26766 -0.50736 0.51431 208 3PX 0.03709 -0.00136 0.01424 -0.02332 0.01875 209 3PY 0.02473 -0.02372 -0.00049 -0.03247 0.03290 210 3PZ -0.03823 0.00596 -0.00009 0.00671 -0.00188 211 21 H 1S 0.04920 -0.36462 -0.00957 -0.19701 0.16673 212 2S -0.98127 0.38350 0.40523 0.12662 0.03110 213 3PX -0.00677 -0.00903 -0.02955 -0.00758 -0.00405 214 3PY -0.03282 0.02891 0.02343 0.00997 -0.00835 215 3PZ -0.03186 0.02643 0.02007 0.01487 0.00206 216 22 H 1S 0.24943 -0.01479 0.22719 0.14647 0.24067 217 2S -1.04424 -0.40874 -0.26806 -0.50703 -0.51447 218 3PX -0.03711 -0.00137 -0.01427 -0.02330 -0.01875 219 3PY 0.02473 0.02372 -0.00048 0.03247 0.03290 220 3PZ 0.03824 0.00597 0.00010 0.00671 0.00190 221 23 H 1S -0.04918 -0.36462 0.00969 -0.19703 -0.16673 222 2S 0.98124 0.38335 -0.40546 0.12688 -0.03117 223 3PX 0.00677 -0.00901 0.02956 -0.00760 0.00405 224 3PY -0.03281 -0.02890 0.02344 -0.00998 -0.00836 225 3PZ 0.03186 0.02642 -0.02008 0.01489 -0.00207 101 102 103 104 105 V V V V V Eigenvalues -- 0.91703 0.93041 0.93923 0.95266 0.95797 1 1 C 1S 0.00044 0.00516 0.00431 -0.01283 0.00099 2 2S 0.06247 0.06567 -0.10760 -0.17981 0.00218 3 2PX 0.09884 0.11344 -0.02043 0.01417 0.06727 4 2PY -0.01971 -0.09220 0.05102 0.00135 0.10504 5 2PZ 0.03308 -0.08569 0.23575 -0.18480 0.19605 6 3S 0.13215 -0.29722 0.24837 -0.00103 -0.10975 7 3PX -0.34325 -0.02028 0.18230 -0.16473 0.19485 8 3PY 0.13076 0.11084 -0.24175 0.05371 -0.08968 9 3PZ 0.08710 0.14730 -0.99440 0.33715 -0.42932 10 4XX 0.04198 0.03757 -0.00449 -0.04813 0.02181 11 4YY -0.01944 -0.01158 -0.00819 0.00963 0.00319 12 4ZZ 0.00463 -0.00529 0.01403 -0.03341 -0.02280 13 4XY 0.02658 -0.02709 -0.00494 0.02237 -0.06225 14 4XZ 0.03981 0.00576 0.00674 -0.00669 -0.00767 15 4YZ -0.04996 0.03739 0.01950 -0.00720 0.06129 16 2 O 1S 0.00465 0.00270 0.00029 -0.00786 0.00750 17 2S -0.17303 -0.05533 -0.03503 0.03288 -0.05173 18 2PX -0.12967 -0.07353 -0.04560 0.13239 -0.02267 19 2PY 0.24182 0.07070 0.03908 -0.15944 0.16077 20 2PZ -0.15931 0.10556 0.08640 0.19222 0.04975 21 3S 0.07327 -0.03424 0.07317 0.11935 -0.06050 22 3PX 0.10749 0.01504 0.01706 -0.31528 0.05987 23 3PY -0.42663 -0.16737 -0.03603 0.28035 -0.24158 24 3PZ 0.06488 -0.15987 0.01535 -0.20636 -0.07282 25 4XX -0.03930 -0.01683 -0.01136 0.00938 -0.01619 26 4YY -0.07218 -0.01850 -0.00516 0.04961 -0.02614 27 4ZZ -0.06506 -0.02449 -0.01669 -0.01679 0.00001 28 4XY -0.04224 -0.03068 -0.00448 0.01853 0.00036 29 4XZ -0.00936 0.00138 -0.00340 -0.03124 0.01653 30 4YZ -0.01537 -0.01835 0.00612 -0.03367 0.00496 31 3 C 1S -0.01472 0.00158 0.00000 0.00776 0.00823 32 2S -0.76764 -0.79389 0.00008 -0.33469 -0.18412 33 2PX -0.15572 -0.30426 0.00003 -0.26547 -0.11074 34 2PY 0.00000 0.00001 -0.00483 0.00000 0.00000 35 2PZ -0.20545 -0.20519 0.00001 0.04134 -0.18761 36 3S 2.04343 2.15032 -0.00019 0.92639 0.74039 37 3PX -0.00765 0.57449 -0.00008 1.10693 -0.23441 38 3PY 0.00000 -0.00003 0.01427 -0.00002 -0.00001 39 3PZ 0.16922 0.34303 -0.00003 0.02225 0.39717 40 4XX 0.00572 -0.00931 0.00000 -0.03747 0.00826 41 4YY -0.03252 -0.06253 0.00001 -0.07761 0.02468 42 4ZZ -0.01436 0.05390 -0.00001 0.10629 0.00324 43 4XY 0.00000 0.00000 0.00397 -0.00001 0.00001 44 4XZ -0.04203 -0.02152 0.00000 0.06288 -0.02635 45 4YZ 0.00001 0.00000 0.01147 -0.00001 0.00000 46 4 C 1S 0.00044 0.00516 -0.00432 -0.01283 0.00099 47 2S 0.06241 0.06564 0.10759 -0.17979 0.00221 48 2PX 0.09883 0.11344 0.02041 0.01417 0.06726 49 2PY 0.01970 0.09221 0.05101 -0.00134 -0.10504 50 2PZ 0.03311 -0.08570 -0.23571 -0.18482 0.19607 51 3S 0.13231 -0.29709 -0.24825 -0.00107 -0.11003 52 3PX -0.34305 -0.02023 -0.18234 -0.16484 0.19487 53 3PY -0.13085 -0.11095 -0.24181 -0.05362 0.08990 54 3PZ 0.08701 0.14747 0.99431 0.33726 -0.42943 55 4XX 0.04196 0.03757 0.00449 -0.04813 0.02182 56 4YY -0.01945 -0.01157 0.00819 0.00963 0.00320 57 4ZZ 0.00466 -0.00530 -0.01403 -0.03341 -0.02281 58 4XY -0.02659 0.02708 -0.00494 -0.02237 0.06226 59 4XZ 0.03980 0.00576 -0.00674 -0.00670 -0.00767 60 4YZ 0.04995 -0.03738 0.01952 0.00721 -0.06129 61 5 H 1S 0.10002 0.38626 -0.00004 0.37405 0.11957 62 2S -0.68638 -1.10040 0.00011 -0.64671 -0.54313 63 3PX -0.03629 -0.00432 0.00000 0.05453 -0.02749 64 3PY 0.00000 0.00000 0.00907 0.00000 0.00000 65 3PZ 0.02983 0.04961 0.00000 0.02198 0.02476 66 6 H 1S 0.15128 0.15405 0.00000 -0.09458 0.24541 67 2S -0.64387 -0.92377 0.00010 -0.71731 -0.14089 68 3PX 0.01839 0.04089 0.00000 0.03992 0.01785 69 3PY 0.00000 0.00000 -0.00366 0.00000 0.00000 70 3PZ -0.03275 -0.03149 0.00000 0.00562 -0.00986 71 7 O 1S 0.00465 0.00270 -0.00029 -0.00786 0.00750 72 2S -0.17299 -0.05531 0.03503 0.03285 -0.05171 73 2PX -0.12965 -0.07353 0.04561 0.13241 -0.02270 74 2PY -0.24177 -0.07069 0.03907 0.15940 -0.16076 75 2PZ -0.15938 0.10553 -0.08644 0.19222 0.04980 76 3S 0.07315 -0.03431 -0.07315 0.11940 -0.06051 77 3PX 0.10748 0.01507 -0.01707 -0.31529 0.05991 78 3PY 0.42658 0.16737 -0.03601 -0.28031 0.24154 79 3PZ 0.06499 -0.15983 -0.01531 -0.20638 -0.07286 80 4XX -0.03930 -0.01683 0.01136 0.00937 -0.01618 81 4YY -0.07217 -0.01850 0.00516 0.04960 -0.02614 82 4ZZ -0.06504 -0.02447 0.01669 -0.01679 0.00001 83 4XY 0.04225 0.03068 -0.00449 -0.01853 -0.00036 84 4XZ -0.00936 0.00139 0.00340 -0.03124 0.01654 85 4YZ 0.01537 0.01835 0.00611 0.03368 -0.00497 86 8 H 1S -0.02555 0.01325 -0.07553 -0.12568 0.07413 87 2S 0.15586 0.13488 0.84676 0.32950 -0.38079 88 3PX -0.00934 0.01130 0.00724 -0.00212 0.00842 89 3PY -0.01989 0.00399 -0.01686 0.00936 0.02645 90 3PZ -0.00880 0.01118 0.02155 0.02526 -0.00885 91 9 H 1S -0.02562 0.01324 0.07552 -0.12567 0.07415 92 2S 0.15601 0.13478 -0.84679 0.32942 -0.38073 93 3PX -0.00934 0.01129 -0.00724 -0.00212 0.00842 94 3PY 0.01989 -0.00399 -0.01686 -0.00936 -0.02645 95 3PZ -0.00880 0.01118 -0.02156 0.02526 -0.00885 96 10 C 1S 0.00491 -0.00076 -0.00421 -0.00180 -0.00512 97 2S 0.15810 0.10856 0.09946 -0.48578 -0.10216 98 2PX 0.03277 -0.14238 -0.04104 -0.20838 -0.02105 99 2PY -0.01419 -0.05911 -0.00309 0.10232 0.16363 100 2PZ -0.10450 0.06796 -0.00337 -0.10299 -0.11637 101 3S -0.29501 -0.14393 -0.34667 0.79369 0.47150 102 3PX 0.00028 0.21683 0.19274 0.27177 0.08347 103 3PY 0.17161 -0.14306 0.19555 -0.23312 -0.52252 104 3PZ 0.08692 0.06930 0.38680 0.33219 0.41355 105 4XX -0.01489 0.01794 0.00773 0.00376 -0.01098 106 4YY 0.01230 0.01905 -0.00016 -0.03625 0.01855 107 4ZZ 0.02782 -0.02759 -0.01209 -0.00445 -0.03468 108 4XY 0.01566 -0.01756 -0.00059 -0.02215 -0.00871 109 4XZ 0.01029 0.00914 0.00619 0.00781 0.01968 110 4YZ 0.00389 0.05465 0.01004 -0.04235 -0.00157 111 11 C 1S 0.00491 -0.00076 0.00421 -0.00180 -0.00512 112 2S 0.15795 0.10856 -0.09947 -0.48572 -0.10208 113 2PX 0.03279 -0.14237 0.04107 -0.20840 -0.02107 114 2PY 0.01419 0.05908 -0.00311 -0.10230 -0.16365 115 2PZ -0.10451 0.06800 0.00335 -0.10298 -0.11639 116 3S -0.29442 -0.14400 0.34662 0.79349 0.47108 117 3PX 0.00024 0.21682 -0.19277 0.27184 0.08356 118 3PY -0.17148 0.14334 0.19551 0.23304 0.52258 119 3PZ 0.08666 0.06903 -0.38678 0.33223 0.41378 120 4XX -0.01490 0.01794 -0.00774 0.00377 -0.01098 121 4YY 0.01230 0.01904 0.00015 -0.03625 0.01854 122 4ZZ 0.02782 -0.02759 0.01210 -0.00444 -0.03468 123 4XY -0.01566 0.01756 -0.00059 0.02215 0.00871 124 4XZ 0.01029 0.00914 -0.00619 0.00781 0.01968 125 4YZ -0.00388 -0.05465 0.01006 0.04234 0.00157 126 12 C 1S 0.00211 -0.00136 -0.00038 -0.01278 -0.00909 127 2S 0.08408 0.20125 0.17127 -0.38984 -0.56915 128 2PX 0.09629 0.01688 -0.04149 -0.01283 0.03353 129 2PY -0.15498 0.40853 0.08560 -0.07614 -0.30065 130 2PZ -0.05577 0.00704 -0.00461 -0.01202 0.05457 131 3S -0.04289 -0.56485 -0.96468 0.57730 1.67554 132 3PX -0.22044 -0.04020 -0.10820 -0.13760 0.02239 133 3PY 0.37991 -0.79378 -0.07214 0.25513 0.06823 134 3PZ 0.22171 -0.16588 -0.27124 0.03327 -0.33495 135 4XX -0.00345 -0.01389 0.00755 -0.03274 -0.10508 136 4YY -0.01534 -0.02761 -0.01187 0.00977 0.09733 137 4ZZ 0.03412 0.05377 -0.00683 -0.04670 -0.04595 138 4XY 0.00821 -0.00965 0.00399 0.00847 -0.00056 139 4XZ -0.01172 0.02028 -0.01771 -0.00224 0.01100 140 4YZ -0.00924 0.02624 -0.01639 -0.00024 0.04378 141 13 C 1S 0.00897 -0.00421 0.02512 -0.00466 -0.00774 142 2S -0.38553 0.21057 -0.71922 -0.48795 0.24286 143 2PX 0.32139 -0.14443 0.27563 0.06921 -0.10385 144 2PY -0.13379 0.14142 -0.21195 -0.07724 -0.01758 145 2PZ -0.02223 -0.14651 0.14359 0.09919 -0.04399 146 3S 0.92320 -0.65223 1.76082 0.91014 -0.72775 147 3PX -0.49821 0.08277 -0.68698 -0.24587 -0.07097 148 3PY 0.16686 -0.15165 0.45161 0.14630 -0.03414 149 3PZ 0.11101 0.31160 -0.29716 -0.18122 0.10955 150 4XX 0.00983 0.02326 -0.03928 -0.02099 0.01666 151 4YY -0.06401 0.02759 -0.04112 -0.05785 0.05406 152 4ZZ 0.03780 -0.04694 0.07617 0.01135 -0.07629 153 4XY -0.02014 0.02242 -0.02629 -0.01245 -0.01567 154 4XZ -0.04839 0.00215 -0.04125 -0.01442 0.01172 155 4YZ -0.01616 -0.04434 -0.01900 -0.03328 -0.05303 156 14 C 1S 0.00897 -0.00422 -0.02513 -0.00466 -0.00774 157 2S -0.38559 0.21078 0.71916 -0.48795 0.24276 158 2PX 0.32141 -0.14452 -0.27559 0.06921 -0.10381 159 2PY 0.13382 -0.14145 -0.21187 0.07723 0.01759 160 2PZ -0.02222 -0.14657 -0.14357 0.09920 -0.04398 161 3S 0.92334 -0.65268 -1.76061 0.91017 -0.72745 162 3PX -0.49809 0.08304 0.68697 -0.24589 -0.07112 163 3PY -0.16709 0.15168 0.45149 -0.14626 0.03421 164 3PZ 0.11092 0.31171 0.29712 -0.18117 0.10956 165 4XX 0.00985 0.02327 0.03927 -0.02099 0.01666 166 4YY -0.06402 0.02760 0.04112 -0.05785 0.05405 167 4ZZ 0.03780 -0.04697 -0.07617 0.01136 -0.07628 168 4XY 0.02014 -0.02243 -0.02628 0.01244 0.01567 169 4XZ -0.04841 0.00217 0.04125 -0.01441 0.01172 170 4YZ 0.01616 0.04434 -0.01901 0.03328 0.05304 171 15 C 1S 0.00211 -0.00136 0.00038 -0.01278 -0.00909 172 2S 0.08405 0.20119 -0.17141 -0.38984 -0.56909 173 2PX 0.09628 0.01684 0.04150 -0.01285 0.03354 174 2PY 0.15498 -0.40847 0.08577 0.07613 0.30065 175 2PZ -0.05581 0.00699 0.00460 -0.01198 0.05460 176 3S -0.04273 -0.56452 0.96502 0.57731 1.67523 177 3PX -0.22038 -0.04003 0.10821 -0.13750 0.02234 178 3PY -0.37983 0.79368 -0.07249 -0.25511 -0.06836 179 3PZ 0.22214 -0.16557 0.27136 0.03309 -0.33512 180 4XX -0.00348 -0.01389 -0.00756 -0.03273 -0.10507 181 4YY -0.01533 -0.02761 0.01190 0.00977 0.09733 182 4ZZ 0.03414 0.05377 0.00681 -0.04670 -0.04595 183 4XY -0.00821 0.00965 0.00399 -0.00846 0.00057 184 4XZ -0.01173 0.02029 0.01771 -0.00224 0.01101 185 4YZ 0.00923 -0.02626 -0.01638 0.00024 -0.04377 186 16 H 1S -0.00545 -0.21330 -0.07717 -0.03110 0.46428 187 2S -0.16397 0.81768 0.29626 -0.38094 -0.95887 188 3PX -0.01291 -0.00147 -0.01395 -0.00560 0.00469 189 3PY 0.01274 -0.05208 -0.01833 0.00881 0.05749 190 3PZ -0.00448 0.00859 -0.01475 0.00756 0.01601 191 17 H 1S 0.07028 -0.24375 0.09168 0.03625 -0.14166 192 2S 0.02267 0.19723 -0.03262 -0.56108 -0.37936 193 3PX -0.00251 0.01341 -0.01111 0.01669 0.00937 194 3PY -0.00202 -0.01320 0.00958 0.00895 0.01986 195 3PZ 0.01177 -0.01587 0.00518 0.02630 0.00260 196 18 H 1S 0.07022 -0.24378 -0.09161 0.03626 -0.14162 197 2S 0.02277 0.19722 0.03258 -0.56113 -0.37935 198 3PX -0.00251 0.01341 0.01111 0.01669 0.00936 199 3PY 0.00203 0.01321 0.00957 -0.00895 -0.01987 200 3PZ 0.01176 -0.01586 -0.00518 0.02630 0.00260 201 19 H 1S -0.00543 -0.21327 0.07730 -0.03110 0.46425 202 2S -0.16400 0.81751 -0.29667 -0.38090 -0.95884 203 3PX -0.01292 -0.00146 0.01395 -0.00560 0.00469 204 3PY -0.01274 0.05207 -0.01836 -0.00881 -0.05749 205 3PZ -0.00447 0.00860 0.01475 0.00756 0.01600 206 20 H 1S 0.25354 -0.17861 -0.35441 0.01537 -0.18774 207 2S -0.77716 0.26002 1.01314 -0.34323 0.22709 208 3PX -0.03848 0.00291 0.04233 -0.01083 0.01252 209 3PY 0.00092 0.02307 0.01662 0.00342 -0.00136 210 3PZ 0.04389 -0.02106 -0.05267 0.01326 -0.02794 211 21 H 1S 0.25575 -0.08148 -0.49165 0.16563 -0.13771 212 2S -0.38994 0.42707 1.20353 -0.57509 0.34594 213 3PX 0.00699 -0.00619 -0.01005 0.00900 -0.00271 214 3PY -0.00323 -0.01304 0.01694 -0.00967 -0.03552 215 3PZ -0.02779 0.03477 0.06744 -0.02479 0.03556 216 22 H 1S 0.25344 -0.17850 0.35443 0.01539 -0.18776 217 2S -0.77704 0.25972 -1.01322 -0.34324 0.22723 218 3PX -0.03847 0.00290 -0.04233 -0.01083 0.01252 219 3PY -0.00092 -0.02307 0.01663 -0.00342 0.00136 220 3PZ 0.04388 -0.02105 0.05267 0.01326 -0.02795 221 23 H 1S 0.25576 -0.08132 0.49166 0.16562 -0.13777 222 2S -0.38985 0.42672 -1.20363 -0.57510 0.34606 223 3PX 0.00698 -0.00619 0.01005 0.00900 -0.00270 224 3PY 0.00323 0.01305 0.01694 0.00967 0.03552 225 3PZ -0.02778 0.03475 -0.06744 -0.02479 0.03557 106 107 108 109 110 V V V V V Eigenvalues -- 0.99809 1.04386 1.07441 1.09902 1.12510 1 1 C 1S 0.02292 0.01904 0.01529 -0.01389 0.02137 2 2S 0.52421 0.27724 0.17735 -0.30573 0.32293 3 2PX -0.11772 0.02853 -0.04765 -0.01039 -0.07508 4 2PY 0.04848 0.01045 0.10223 0.01108 0.07252 5 2PZ 0.11967 -0.10771 -0.02611 0.03316 0.11757 6 3S -2.91666 -1.15120 -0.23020 1.06721 -0.26585 7 3PX 0.10415 -0.28434 -0.08842 0.02179 0.76883 8 3PY -0.86412 -0.37912 -0.45278 0.38622 -0.09036 9 3PZ -1.58812 0.51189 -0.27522 -0.00552 -0.16938 10 4XX 0.01750 -0.00436 0.05854 -0.03572 0.00932 11 4YY 0.01351 0.00564 0.09104 -0.01035 0.02461 12 4ZZ -0.06092 0.03336 -0.09541 0.01021 0.06327 13 4XY -0.00239 -0.00290 0.13964 -0.00353 -0.11537 14 4XZ -0.07356 0.05612 0.07061 0.01196 -0.04930 15 4YZ 0.00081 -0.01943 -0.02069 -0.01122 -0.06180 16 2 O 1S -0.00575 -0.00104 -0.01022 -0.00637 0.01806 17 2S 0.35492 0.11470 -0.08882 -0.01311 0.38219 18 2PX 0.26055 -0.29018 -0.02483 -0.11947 -0.16116 19 2PY -0.28304 -0.16093 -0.28092 -0.20219 -0.01266 20 2PZ 0.00417 0.26476 -0.18748 0.24490 -0.22463 21 3S -0.31296 -0.04816 0.17876 -0.00350 -0.95851 22 3PX -0.75260 0.39770 0.01501 0.20943 0.28544 23 3PY 0.52407 0.30459 0.52316 0.30193 0.00045 24 3PZ 0.00990 -0.41925 0.26225 -0.28327 0.49609 25 4XX 0.10570 0.13349 -0.02703 0.03555 0.17724 26 4YY 0.06600 0.00910 -0.02551 -0.05511 0.01206 27 4ZZ 0.16499 -0.04074 -0.01235 -0.01060 0.14057 28 4XY -0.00419 0.00896 -0.03936 0.02928 0.07436 29 4XZ 0.07131 -0.03533 -0.01828 -0.05415 0.04995 30 4YZ -0.01088 -0.00978 -0.06619 0.01051 -0.00367 31 3 C 1S 0.00000 0.00000 -0.05355 0.00000 -0.00515 32 2S -0.00003 -0.00002 -0.79505 -0.00003 -0.11146 33 2PX 0.00001 -0.00001 0.13992 -0.00002 -0.29314 34 2PY 0.22019 0.05148 -0.00002 0.02303 0.00001 35 2PZ 0.00000 -0.00001 -0.01042 -0.00001 -0.05410 36 3S 0.00004 0.00006 1.17171 0.00003 0.38133 37 3PX -0.00003 -0.00002 -0.04294 0.00001 0.57204 38 3PY -0.75826 0.00489 0.00004 0.06731 -0.00003 39 3PZ 0.00000 0.00003 0.28903 0.00001 -0.13855 40 4XX 0.00000 0.00000 -0.06031 -0.00001 -0.13823 41 4YY 0.00000 0.00000 -0.12569 0.00000 0.05016 42 4ZZ -0.00001 0.00000 -0.02181 0.00000 0.03555 43 4XY -0.00008 -0.15425 0.00001 -0.08434 0.00002 44 4XZ 0.00000 -0.00001 -0.04910 -0.00003 -0.16142 45 4YZ -0.09091 0.09372 -0.00001 0.04348 0.00000 46 4 C 1S -0.02291 -0.01904 0.01529 0.01390 0.02137 47 2S -0.52421 -0.27721 0.17740 0.30584 0.32288 48 2PX 0.11771 -0.02853 -0.04767 0.01038 -0.07508 49 2PY 0.04849 0.01043 -0.10226 0.01106 -0.07252 50 2PZ -0.11966 0.10773 -0.02610 -0.03313 0.11756 51 3S 2.91682 1.15120 -0.23043 -1.06727 -0.26577 52 3PX -0.10421 0.28436 -0.08845 -0.02163 0.76891 53 3PY -0.86422 -0.37906 0.45306 0.38630 0.09015 54 3PZ 1.58809 -0.51195 -0.27520 0.00547 -0.16942 55 4XX -0.01748 0.00436 0.05854 0.03573 0.00931 56 4YY -0.01351 -0.00563 0.09104 0.01037 0.02460 57 4ZZ 0.06092 -0.03337 -0.09541 -0.01022 0.06329 58 4XY -0.00242 -0.00289 -0.13965 -0.00352 0.11538 59 4XZ 0.07356 -0.05612 0.07060 -0.01196 -0.04928 60 4YZ 0.00081 -0.01943 0.02070 -0.01121 0.06180 61 5 H 1S -0.00001 -0.00001 -0.10058 0.00001 0.22051 62 2S -0.00002 -0.00003 -0.48295 -0.00003 -0.28124 63 3PX 0.00000 0.00000 -0.02420 -0.00001 -0.05592 64 3PY -0.05453 0.07725 0.00000 0.03630 0.00000 65 3PZ 0.00000 0.00000 -0.00515 0.00000 -0.00258 66 6 H 1S 0.00000 0.00001 -0.10892 0.00002 0.09396 67 2S 0.00001 -0.00001 -0.16487 -0.00003 -0.49161 68 3PX 0.00000 0.00000 -0.01208 0.00000 0.01375 69 3PY 0.03257 -0.10403 0.00001 -0.05887 0.00001 70 3PZ 0.00000 0.00000 -0.00760 -0.00001 -0.07994 71 7 O 1S 0.00575 0.00104 -0.01022 0.00637 0.01805 72 2S -0.35494 -0.11470 -0.08874 0.01318 0.38214 73 2PX -0.26057 0.29015 -0.02482 0.11940 -0.16120 74 2PY -0.28302 -0.16091 0.28099 -0.20215 0.01272 75 2PZ -0.00420 -0.26475 -0.18742 -0.24499 -0.22457 76 3S 0.31299 0.04814 0.17859 0.00332 -0.95839 77 3PX 0.75264 -0.39765 0.01498 -0.20930 0.28549 78 3PY 0.52404 0.30457 -0.52328 0.30187 -0.00056 79 3PZ -0.00986 0.41925 0.26215 0.28344 0.49603 80 4XX -0.10571 -0.13349 -0.02700 -0.03552 0.17723 81 4YY -0.06600 -0.00911 -0.02550 0.05511 0.01203 82 4ZZ -0.16500 0.04074 -0.01233 0.01063 0.14055 83 4XY -0.00418 0.00897 0.03936 0.02928 -0.07438 84 4XZ -0.07131 0.03534 -0.01828 0.05416 0.04993 85 4YZ -0.01086 -0.00979 0.06619 0.01051 0.00366 86 8 H 1S 0.28872 -0.08152 -0.18579 -0.01300 0.06478 87 2S 0.11061 -0.34521 0.10542 0.19553 -0.10108 88 3PX -0.02598 0.01548 -0.05681 -0.00298 0.01622 89 3PY -0.01604 0.00826 0.02619 0.00216 -0.00693 90 3PZ -0.00952 -0.00955 0.01201 0.00610 -0.02061 91 9 H 1S -0.28875 0.08152 -0.18581 0.01300 0.06479 92 2S -0.11058 0.34518 0.10544 -0.19555 -0.10106 93 3PX 0.02597 -0.01548 -0.05681 0.00298 0.01623 94 3PY -0.01604 0.00825 -0.02619 0.00216 0.00692 95 3PZ 0.00952 0.00955 0.01201 -0.00610 -0.02061 96 10 C 1S -0.01046 0.01108 -0.00102 -0.01749 -0.03087 97 2S -0.00634 0.30818 0.07640 -0.83452 -0.64765 98 2PX 0.03717 -0.13465 0.07673 -0.05375 -0.02847 99 2PY 0.00318 0.10366 -0.02789 -0.17190 0.02694 100 2PZ -0.01806 0.09000 0.07371 -0.15715 0.08116 101 3S -0.50644 -1.51526 -0.61122 3.48638 1.59148 102 3PX -0.06307 0.10098 -0.02950 0.16004 0.01878 103 3PY -0.00063 -1.03345 0.19092 1.56686 -0.32447 104 3PZ 0.71172 -0.82981 0.08983 1.41550 -0.49023 105 4XX 0.01414 0.02036 0.00493 -0.00366 0.05886 106 4YY -0.00560 -0.02032 0.00244 0.03072 -0.08150 107 4ZZ -0.04649 0.04340 -0.02594 -0.10348 -0.04611 108 4XY -0.00337 -0.02028 0.00808 0.00107 -0.02718 109 4XZ 0.04142 0.03769 0.10019 -0.01355 0.00061 110 4YZ 0.01119 -0.03591 -0.01117 0.06198 -0.00158 111 11 C 1S 0.01046 -0.01108 -0.00102 0.01748 -0.03087 112 2S 0.00637 -0.30822 0.07634 0.83443 -0.64781 113 2PX -0.03717 0.13466 0.07674 0.05375 -0.02848 114 2PY 0.00318 0.10365 0.02790 -0.17191 -0.02692 115 2PZ 0.01807 -0.08999 0.07369 0.15717 0.08113 116 3S 0.50633 1.51539 -0.61108 -3.48621 1.59215 117 3PX 0.06308 -0.10107 -0.02950 -0.15991 0.01882 118 3PY -0.00064 -1.03343 -0.19107 1.56695 0.32427 119 3PZ -0.71173 0.82973 0.09013 -1.41554 -0.48996 120 4XX -0.01414 -0.02036 0.00493 0.00367 0.05887 121 4YY 0.00560 0.02032 0.00244 -0.03074 -0.08150 122 4ZZ 0.04649 -0.04340 -0.02595 0.10348 -0.04613 123 4XY -0.00336 -0.02028 -0.00809 0.00106 0.02717 124 4XZ -0.04141 -0.03769 0.10020 0.01357 0.00061 125 4YZ 0.01119 -0.03591 0.01115 0.06198 0.00156 126 12 C 1S 0.00617 -0.01095 -0.00508 0.01702 0.00231 127 2S 0.13644 -0.15699 -0.17163 0.15731 0.12819 128 2PX 0.04428 0.15011 0.01132 0.03410 -0.00798 129 2PY 0.01315 -0.05515 0.02724 0.13959 0.01010 130 2PZ 0.05168 0.05663 -0.05918 -0.07961 0.10528 131 3S -1.26383 1.21415 0.52884 -0.83549 -0.37746 132 3PX -1.07073 -0.58626 0.06142 0.01633 -0.02920 133 3PY 0.74211 0.21787 -0.42348 -0.67494 -0.02506 134 3PZ -0.35134 0.24722 0.48332 -0.17277 -0.89942 135 4XX 0.01841 -0.01189 -0.03993 -0.00669 0.08542 136 4YY -0.03366 -0.04798 0.01506 0.09224 0.00818 137 4ZZ -0.00910 0.04659 0.00358 -0.03874 -0.08383 138 4XY -0.02496 -0.05830 0.14216 -0.00317 -0.02274 139 4XZ 0.07172 0.02662 -0.10049 -0.01881 -0.01668 140 4YZ -0.03282 0.04232 0.00621 -0.02843 -0.03733 141 13 C 1S 0.00116 -0.00353 -0.00594 0.00687 0.00742 142 2S -0.09109 -0.12227 0.07931 0.28145 0.12981 143 2PX 0.03658 0.00442 -0.02676 -0.02707 -0.08037 144 2PY 0.07955 0.05584 -0.01076 -0.00422 0.00641 145 2PZ 0.07677 0.12124 -0.02155 -0.06418 0.18274 146 3S 0.41438 0.30179 -0.01457 -1.08052 -0.46133 147 3PX -0.19037 -0.11087 -0.01682 0.19151 0.21346 148 3PY -0.89560 -0.61399 0.17415 0.51267 -0.15728 149 3PZ -0.49207 -0.88382 -0.15134 0.25122 -0.45318 150 4XX 0.02267 0.03968 0.00144 -0.01217 -0.05885 151 4YY 0.00906 0.00136 0.00643 0.00618 0.00852 152 4ZZ -0.02779 -0.05813 -0.00879 0.02153 0.06700 153 4XY 0.01834 0.00399 -0.13988 -0.01301 -0.01068 154 4XZ -0.02615 -0.07134 0.11532 0.00790 0.02508 155 4YZ 0.01427 0.01261 -0.01577 -0.00063 0.09386 156 14 C 1S -0.00116 0.00353 -0.00594 -0.00687 0.00742 157 2S 0.09109 0.12232 0.07931 -0.28140 0.12986 158 2PX -0.03657 -0.00443 -0.02675 0.02706 -0.08038 159 2PY 0.07957 0.05586 0.01076 -0.00423 -0.00641 160 2PZ -0.07678 -0.12123 -0.02156 0.06421 0.18274 161 3S -0.41437 -0.30188 -0.01459 1.08039 -0.46153 162 3PX 0.19027 0.11082 -0.01691 -0.19143 0.21348 163 3PY -0.89566 -0.61405 -0.17408 0.51272 0.15718 164 3PZ 0.49205 0.88377 -0.15129 -0.25132 -0.45321 165 4XX -0.02267 -0.03968 0.00146 0.01216 -0.05885 166 4YY -0.00906 -0.00136 0.00641 -0.00618 0.00852 167 4ZZ 0.02779 0.05813 -0.00878 -0.02151 0.06700 168 4XY 0.01836 0.00400 0.13987 -0.01299 0.01069 169 4XZ 0.02617 0.07135 0.11533 -0.00788 0.02507 170 4YZ 0.01426 0.01260 0.01576 -0.00065 -0.09387 171 15 C 1S -0.00618 0.01095 -0.00508 -0.01702 0.00231 172 2S -0.13648 0.15702 -0.17162 -0.15734 0.12821 173 2PX -0.04428 -0.15012 0.01132 -0.03410 -0.00795 174 2PY 0.01319 -0.05513 -0.02728 0.13959 -0.01012 175 2PZ -0.05171 -0.05662 -0.05919 0.07964 0.10525 176 3S 1.26378 -1.21422 0.52868 0.83558 -0.37770 177 3PX 1.07071 0.58626 0.06142 -0.01639 -0.02932 178 3PY 0.74200 0.21785 0.42346 -0.67492 0.02522 179 3PZ 0.35146 -0.24729 0.48315 0.17264 -0.89931 180 4XX -0.01842 0.01189 -0.03994 0.00670 0.08542 181 4YY 0.03368 0.04800 0.01507 -0.09224 0.00820 182 4ZZ 0.00910 -0.04659 0.00357 0.03872 -0.08383 183 4XY -0.02497 -0.05831 -0.14214 -0.00319 0.02273 184 4XZ -0.07173 -0.02662 -0.10050 0.01879 -0.01669 185 4YZ -0.03282 0.04233 -0.00620 -0.02843 0.03734 186 16 H 1S -0.12465 -0.10580 0.11509 0.22454 -0.00258 187 2S 0.00120 -0.09600 -0.01189 0.17310 0.10910 188 3PX -0.02778 -0.03756 0.04571 -0.00409 -0.00150 189 3PY -0.00929 0.00602 0.00535 -0.00984 -0.00501 190 3PZ -0.01033 0.01533 0.01236 0.00622 -0.03419 191 17 H 1S 0.14068 -0.16221 -0.01374 0.33497 -0.04836 192 2S 0.12366 -0.17821 0.14478 0.55540 -0.13410 193 3PX -0.01495 -0.02229 0.01889 -0.00420 0.01211 194 3PY 0.00603 -0.02058 -0.00985 0.02300 0.01564 195 3PZ 0.00799 0.01826 -0.00907 -0.03131 -0.00653 196 18 H 1S -0.14068 0.16220 -0.01368 -0.33497 -0.04829 197 2S -0.12362 0.17821 0.14486 -0.55539 -0.13399 198 3PX 0.01495 0.02229 0.01889 0.00420 0.01211 199 3PY 0.00603 -0.02058 0.00984 0.02300 -0.01565 200 3PZ -0.00799 -0.01827 -0.00907 0.03131 -0.00653 201 19 H 1S 0.12469 0.10586 0.11509 -0.22453 -0.00254 202 2S -0.00128 0.09597 -0.01184 -0.17314 0.10911 203 3PX 0.02778 0.03756 0.04570 0.00409 -0.00150 204 3PY -0.00930 0.00602 -0.00534 -0.00984 0.00502 205 3PZ 0.01033 -0.01534 0.01236 -0.00622 -0.03418 206 20 H 1S -0.11045 -0.18190 -0.08428 0.01452 0.13195 207 2S -0.01289 0.01581 0.10164 -0.15884 0.34127 208 3PX 0.01019 0.00893 0.00536 -0.01399 0.01623 209 3PY -0.01320 -0.01357 -0.05207 0.01025 -0.02117 210 3PZ 0.00238 0.01487 -0.04618 -0.00598 -0.00915 211 21 H 1S 0.08305 0.18905 -0.10411 -0.02639 -0.00663 212 2S 0.02303 0.15712 -0.05591 -0.20807 -0.18498 213 3PX -0.00708 -0.02821 -0.05531 0.00084 0.01702 214 3PY -0.00844 -0.00076 -0.00526 -0.00152 0.03876 215 3PZ 0.01213 0.01193 0.01725 -0.01309 -0.03065 216 22 H 1S 0.11045 0.18190 -0.08426 -0.01450 0.13195 217 2S 0.01286 -0.01576 0.10165 0.15892 0.34125 218 3PX -0.01019 -0.00893 0.00536 0.01399 0.01622 219 3PY -0.01319 -0.01356 0.05207 0.01026 0.02116 220 3PZ -0.00238 -0.01488 -0.04619 0.00597 -0.00915 221 23 H 1S -0.08306 -0.18906 -0.10413 0.02637 -0.00662 222 2S -0.02302 -0.15711 -0.05594 0.20804 -0.18498 223 3PX 0.00707 0.02821 -0.05531 -0.00084 0.01702 224 3PY -0.00844 -0.00076 0.00527 -0.00153 -0.03876 225 3PZ -0.01213 -0.01193 0.01725 0.01309 -0.03066 111 112 113 114 115 V V V V V Eigenvalues -- 1.15956 1.18569 1.20355 1.24447 1.25181 1 1 C 1S 0.02572 0.01257 -0.02108 0.01760 0.03379 2 2S 0.36108 0.10717 -0.26384 0.21548 0.72054 3 2PX 0.13581 -0.06525 -0.04699 -0.08249 -0.11134 4 2PY -0.15393 -0.05011 -0.01146 0.06784 -0.01174 5 2PZ 0.21578 -0.18633 0.12698 -0.03322 -0.02512 6 3S -1.05337 -0.91594 1.33408 -0.47793 -1.57050 7 3PX 0.03057 0.84040 -0.09692 0.18003 0.20072 8 3PY 0.84051 0.32214 1.23512 -0.09504 0.39722 9 3PZ -1.41185 0.19561 -0.99671 -0.07215 0.14875 10 4XX 0.11679 0.03254 -0.01984 0.08998 0.07981 11 4YY 0.01318 0.00121 0.01555 0.01288 0.03188 12 4ZZ -0.07329 -0.02021 -0.03451 -0.05011 -0.00321 13 4XY 0.04656 -0.00249 0.04429 -0.11725 0.11936 14 4XZ 0.03795 -0.02488 -0.01107 -0.08083 0.04453 15 4YZ -0.01896 0.04861 -0.07783 0.12320 0.05385 16 2 O 1S -0.00700 -0.00599 -0.00903 0.00259 -0.02237 17 2S -0.20145 -0.06484 -0.09016 0.04761 -0.21436 18 2PX -0.15665 0.16205 0.04179 -0.08799 -0.09373 19 2PY 0.21109 0.10271 -0.05422 -0.17692 0.11700 20 2PZ -0.12066 -0.38686 0.04833 0.03153 0.09489 21 3S 0.97694 0.17175 0.32598 -0.14402 0.94878 22 3PX 0.11445 -0.16998 -0.22500 0.19906 0.11292 23 3PY -0.38650 -0.13427 0.01443 0.34186 -0.09174 24 3PZ 0.35171 0.78342 -0.01789 -0.09350 -0.14710 25 4XX -0.07039 -0.06390 -0.03396 0.02415 -0.12231 26 4YY -0.01437 0.04869 -0.06025 -0.12402 0.03688 27 4ZZ -0.08823 -0.05428 0.01173 0.15396 -0.15958 28 4XY -0.07199 0.03420 0.02529 0.03322 -0.09487 29 4XZ 0.07678 0.00485 -0.01672 0.04407 -0.00524 30 4YZ -0.04073 -0.09211 -0.03923 0.01510 0.00557 31 3 C 1S 0.00000 0.03871 0.00000 -0.02338 0.03365 32 2S -0.00005 0.53327 0.00006 -0.34023 0.60257 33 2PX -0.00002 0.08117 0.00002 0.10312 -0.00457 34 2PY -0.15368 -0.00002 0.00376 0.00000 -0.00001 35 2PZ -0.00002 0.05493 -0.00001 -0.06098 0.00328 36 3S 0.00018 -1.69458 -0.00030 0.35524 -1.50389 37 3PX -0.00005 0.31924 -0.00001 -0.30091 -0.03030 38 3PY 0.56948 0.00014 -0.10459 0.00000 -0.00012 39 3PZ 0.00012 -0.56941 0.00001 0.44650 0.12309 40 4XX 0.00001 -0.03127 -0.00001 -0.06327 0.10491 41 4YY 0.00001 -0.03931 0.00000 0.06129 -0.06347 42 4ZZ -0.00002 0.13657 0.00000 -0.08447 0.02785 43 4XY 0.02226 -0.00001 -0.00983 0.00001 0.00003 44 4XZ 0.00000 0.04833 -0.00003 -0.19789 0.10752 45 4YZ -0.01423 -0.00001 -0.02116 0.00001 -0.00001 46 4 C 1S -0.02572 0.01255 0.02108 0.01759 0.03380 47 2S -0.36108 0.10696 0.26394 0.21534 0.72072 48 2PX -0.13581 -0.06532 0.04696 -0.08250 -0.11137 49 2PY -0.15390 0.05007 -0.01142 -0.06782 0.01173 50 2PZ -0.21573 -0.18636 -0.12706 -0.03317 -0.02510 51 3S 1.05386 -0.91526 -1.33435 -0.47749 -1.57085 52 3PX -0.03085 0.84046 0.09725 0.17997 0.20142 53 3PY 0.84051 -0.32228 1.23499 0.09457 -0.39733 54 3PZ 1.41196 0.19581 0.99693 -0.07264 0.14872 55 4XX -0.11679 0.03248 0.01989 0.08998 0.07984 56 4YY -0.01319 0.00122 -0.01556 0.01290 0.03190 57 4ZZ 0.07330 -0.02019 0.03448 -0.05015 -0.00322 58 4XY 0.04656 0.00250 0.04433 0.11724 -0.11938 59 4XZ -0.03795 -0.02489 0.01103 -0.08082 0.04454 60 4YZ -0.01896 -0.04860 -0.07789 -0.12317 -0.05383 61 5 H 1S -0.00004 0.28342 0.00002 -0.15235 0.12866 62 2S -0.00005 0.45172 0.00004 -0.20683 0.20021 63 3PX 0.00000 0.01950 -0.00001 -0.08151 0.03188 64 3PY 0.00972 0.00001 -0.00817 0.00000 -0.00001 65 3PZ 0.00000 -0.01156 0.00000 0.00553 -0.00421 66 6 H 1S 0.00002 -0.03660 0.00001 0.02223 0.14015 67 2S -0.00003 0.26298 0.00007 0.10033 0.27048 68 3PX 0.00000 -0.00319 0.00000 -0.02076 -0.00277 69 3PY 0.03857 0.00000 -0.00166 0.00000 0.00001 70 3PZ 0.00000 -0.01662 -0.00001 -0.03758 0.03506 71 7 O 1S 0.00701 -0.00599 0.00903 0.00259 -0.02237 72 2S 0.20147 -0.06482 0.09017 0.04755 -0.21422 73 2PX 0.15657 0.16213 -0.04182 -0.08796 -0.09383 74 2PY 0.21109 -0.10261 -0.05418 0.17694 -0.11700 75 2PZ 0.12083 -0.38682 -0.04841 0.03157 0.09476 76 3S -0.97698 0.17150 -0.32601 -0.14384 0.94839 77 3PX -0.11434 -0.17010 0.22515 0.19894 0.11322 78 3PY -0.38649 0.13411 0.01434 -0.34187 0.09174 79 3PZ -0.35203 0.78331 0.01806 -0.09354 -0.14679 80 4XX 0.07040 -0.06390 0.03395 0.02414 -0.12224 81 4YY 0.01437 0.04867 0.06023 -0.12405 0.03693 82 4ZZ 0.08824 -0.05424 -0.01170 0.15396 -0.15957 83 4XY -0.07196 -0.03423 0.02528 -0.03324 0.09487 84 4XZ -0.07678 0.00482 0.01675 0.04406 -0.00521 85 4YZ -0.04077 0.09211 -0.03921 -0.01511 -0.00551 86 8 H 1S 0.15177 0.08832 0.21040 0.02646 0.13378 87 2S 0.06274 0.33449 0.24321 0.08271 0.45005 88 3PX 0.02893 0.01634 0.00282 0.05877 -0.01421 89 3PY 0.01346 0.00364 0.04772 0.04906 0.00782 90 3PZ 0.01817 0.01494 0.02933 0.01526 0.01971 91 9 H 1S -0.15180 0.08831 -0.21038 0.02655 0.13370 92 2S -0.06281 0.33454 -0.24305 0.08285 0.45000 93 3PX -0.02893 0.01634 -0.00278 0.05877 -0.01422 94 3PY 0.01347 -0.00365 0.04772 -0.04909 -0.00783 95 3PZ -0.01817 0.01493 -0.02932 0.01527 0.01972 96 10 C 1S -0.01540 0.01517 0.01682 0.01856 -0.01040 97 2S -0.33644 0.28366 0.45178 0.36249 -0.20039 98 2PX -0.02835 0.03542 0.01472 0.06249 0.00772 99 2PY -0.01744 0.03521 0.08856 -0.02160 -0.00975 100 2PZ -0.03758 -0.02429 0.03029 -0.03596 0.00851 101 3S 1.28635 -0.55029 -0.45928 -1.12731 0.61706 102 3PX 0.06905 0.03902 -0.07933 -0.09446 -0.06703 103 3PY 0.05900 -0.20093 1.03409 0.33338 -0.06232 104 3PZ 0.35756 0.52036 -0.78610 0.30337 -0.29444 105 4XX 0.01317 -0.05052 -0.02990 -0.06559 0.06442 106 4YY -0.00148 0.05002 0.01489 0.05234 -0.03406 107 4ZZ -0.05816 0.02462 0.08421 0.02853 -0.03446 108 4XY -0.01766 -0.00630 -0.00663 -0.16247 -0.19813 109 4XZ 0.10699 0.02944 0.05303 -0.01183 0.13649 110 4YZ 0.03290 0.00058 -0.02950 0.01610 0.01514 111 11 C 1S 0.01539 0.01518 -0.01681 0.01857 -0.01039 112 2S 0.33633 0.28389 -0.45154 0.36265 -0.20011 113 2PX 0.02832 0.03544 -0.01468 0.06251 0.00770 114 2PY -0.01743 -0.03523 0.08856 0.02156 0.00971 115 2PZ 0.03760 -0.02428 -0.03031 -0.03594 0.00842 116 3S -1.28614 -0.55080 0.45861 -1.12756 0.61596 117 3PX -0.06905 0.03898 0.07938 -0.09452 -0.06696 118 3PY 0.05894 0.20061 1.03393 -0.33379 0.06280 119 3PZ -0.35779 0.52012 0.78642 0.30313 -0.29354 120 4XX -0.01314 -0.05053 0.02987 -0.06558 0.06444 121 4YY 0.00146 0.05002 -0.01485 0.05233 -0.03409 122 4ZZ 0.05816 0.02466 -0.08420 0.02855 -0.03443 123 4XY -0.01764 0.00631 -0.00657 0.16249 0.19811 124 4XZ -0.10700 0.02940 -0.05302 -0.01181 0.13651 125 4YZ 0.03291 -0.00056 -0.02949 -0.01609 -0.01518 126 12 C 1S 0.00511 -0.04298 0.01672 -0.00957 0.02561 127 2S 0.01760 -0.68532 0.47561 -0.23482 0.34438 128 2PX -0.03060 0.10840 -0.01382 -0.04674 -0.00972 129 2PY 0.02115 0.11923 0.21702 -0.02857 -0.01369 130 2PZ -0.10473 0.05832 0.07878 -0.06943 0.02700 131 3S -0.63106 2.39706 -1.31761 0.56101 -1.15681 132 3PX -1.03578 -0.24884 -0.41664 0.72303 0.74474 133 3PY 0.05686 -0.49265 -1.76025 0.06929 0.20348 134 3PZ 0.65437 -0.44553 -0.37377 0.66419 -0.21342 135 4XX 0.00788 -0.07314 -0.06211 -0.06336 0.03466 136 4YY 0.01610 -0.00229 0.14604 -0.02394 0.01258 137 4ZZ -0.02785 -0.00781 -0.03030 0.05110 0.00405 138 4XY -0.09984 -0.04731 -0.02784 -0.08415 0.05597 139 4XZ 0.11533 -0.01386 0.04542 0.07018 -0.04893 140 4YZ -0.00909 -0.00483 0.05906 0.04039 -0.00079 141 13 C 1S 0.01966 -0.00457 0.03282 -0.03984 -0.04157 142 2S 0.22098 -0.17315 0.41940 -0.72162 -0.60689 143 2PX -0.09226 -0.17433 -0.11490 -0.05123 -0.06223 144 2PY 0.02051 0.09167 -0.00435 0.04246 0.04237 145 2PZ 0.09435 -0.02791 0.01185 -0.03587 0.12316 146 3S -0.88481 -0.60012 -2.16484 1.74216 1.76279 147 3PX 0.54237 -0.06718 0.37349 0.29965 0.44465 148 3PY -0.20310 -0.32604 0.95799 0.27881 0.30818 149 3PZ -1.01646 -0.14201 -0.08084 0.13052 -0.13487 150 4XX 0.07547 -0.04056 0.04725 -0.05727 -0.05940 151 4YY 0.01242 -0.01307 -0.00650 -0.04290 -0.05306 152 4ZZ -0.05249 -0.01078 0.00079 -0.01907 0.00608 153 4XY 0.02523 -0.03396 -0.03590 0.13323 -0.03476 154 4XZ -0.07701 -0.05269 -0.02343 -0.08790 0.07185 155 4YZ 0.03688 -0.02601 -0.03791 0.03478 0.05653 156 14 C 1S -0.01966 -0.00457 -0.03283 -0.03983 -0.04157 157 2S -0.22097 -0.17314 -0.41971 -0.72145 -0.60707 158 2PX 0.09233 -0.17433 0.11485 -0.05128 -0.06225 159 2PY 0.02055 -0.09165 -0.00439 -0.04245 -0.04239 160 2PZ -0.09433 -0.02795 -0.01187 -0.03586 0.12315 161 3S 0.88519 -0.60027 2.16533 1.74137 1.76329 162 3PX -0.54233 -0.06725 -0.37331 0.29978 0.44460 163 3PY -0.20325 0.32564 0.95801 -0.27913 -0.30835 164 3PZ 1.01651 -0.14156 0.08088 0.13044 -0.13497 165 4XX -0.07547 -0.04058 -0.04729 -0.05726 -0.05939 166 4YY -0.01242 -0.01308 0.00649 -0.04288 -0.05307 167 4ZZ 0.05251 -0.01076 -0.00080 -0.01907 0.00607 168 4XY 0.02522 0.03399 -0.03593 -0.13321 0.03477 169 4XZ 0.07705 -0.05266 0.02339 -0.08791 0.07185 170 4YZ 0.03684 0.02604 -0.03793 -0.03476 -0.05653 171 15 C 1S -0.00509 -0.04297 -0.01673 -0.00955 0.02562 172 2S -0.01732 -0.68518 -0.47593 -0.23460 0.34442 173 2PX 0.03054 0.10838 0.01382 -0.04675 -0.00970 174 2PY 0.02119 -0.11930 0.21700 0.02853 0.01354 175 2PZ 0.10470 0.05838 -0.07879 -0.06940 0.02693 176 3S 0.62989 2.39664 1.31851 0.56035 -1.15806 177 3PX 1.03585 -0.24848 0.41671 0.72278 0.74461 178 3PY 0.05661 0.49322 -1.76022 -0.06889 -0.20322 179 3PZ -0.65418 -0.44576 0.37387 0.66401 -0.21327 180 4XX -0.00785 -0.07316 0.06207 -0.06336 0.03466 181 4YY -0.01609 -0.00226 -0.14606 -0.02388 0.01261 182 4ZZ 0.02784 -0.00781 0.03032 0.05108 0.00401 183 4XY -0.09985 0.04728 -0.02780 0.08415 -0.05597 184 4XZ -0.11533 -0.01390 -0.04541 0.07021 -0.04892 185 4YZ -0.00908 0.00481 0.05903 -0.04042 0.00077 186 16 H 1S 0.00041 -0.15001 0.46236 -0.06256 0.08762 187 2S -0.01876 -0.07164 0.74594 -0.14610 0.06448 188 3PX -0.04418 -0.04326 -0.01693 -0.00553 0.01333 189 3PY -0.00392 -0.00355 -0.02178 0.00572 -0.00089 190 3PZ 0.01072 -0.01822 -0.00606 0.02918 0.00534 191 17 H 1S 0.18477 -0.13147 -0.39699 0.07481 0.01688 192 2S 0.25515 -0.11693 -0.53187 0.11049 0.00511 193 3PX -0.05335 0.00776 -0.01954 0.02587 0.09311 194 3PY 0.00645 -0.01461 0.01353 -0.01819 0.01114 195 3PZ -0.00241 -0.00055 -0.02011 0.00846 -0.00947 196 18 H 1S -0.18471 -0.13162 0.39699 0.07466 0.01702 197 2S -0.25510 -0.11714 0.53189 0.11030 0.00536 198 3PX 0.05335 0.00778 0.01956 0.02586 0.09310 199 3PY 0.00644 0.01460 0.01353 0.01818 -0.01117 200 3PZ 0.00241 -0.00056 0.02011 0.00845 -0.00948 201 19 H 1S -0.00037 -0.14986 -0.46245 -0.06240 0.08773 202 2S 0.01880 -0.07140 -0.74605 -0.14590 0.06475 203 3PX 0.04420 -0.04324 0.01692 -0.00553 0.01333 204 3PY -0.00392 0.00356 -0.02179 -0.00571 0.00091 205 3PZ -0.01072 -0.01823 0.00606 0.02918 0.00535 206 20 H 1S -0.30532 0.00153 -0.17402 -0.12819 -0.12312 207 2S -0.37488 0.11600 -0.23419 -0.23400 0.00231 208 3PX 0.00363 0.01906 -0.00462 0.01831 0.00388 209 3PY -0.01795 0.01717 -0.00173 0.02278 -0.03067 210 3PZ 0.01552 0.00991 0.01214 0.04468 -0.03002 211 21 H 1S 0.15856 0.00731 -0.10593 -0.13579 -0.14153 212 2S -0.01228 0.01093 -0.09695 -0.20390 -0.45761 213 3PX -0.03739 0.02163 -0.01473 0.04148 -0.01078 214 3PY -0.01773 0.00894 0.03198 0.01402 0.02171 215 3PZ 0.02204 0.00206 -0.00840 -0.01015 -0.01643 216 22 H 1S 0.30532 0.00163 0.17399 -0.12828 -0.12307 217 2S 0.37481 0.11610 0.23412 -0.23410 0.00244 218 3PX -0.00363 0.01906 0.00463 0.01831 0.00388 219 3PY -0.01793 -0.01718 -0.00174 -0.02279 0.03066 220 3PZ -0.01552 0.00991 -0.01212 0.04469 -0.03001 221 23 H 1S -0.15856 0.00723 0.10589 -0.13583 -0.14145 222 2S 0.01225 0.01091 0.09688 -0.20392 -0.45747 223 3PX 0.03738 0.02164 0.01475 0.04147 -0.01078 224 3PY -0.01774 -0.00896 0.03196 -0.01403 -0.02171 225 3PZ -0.02205 0.00204 0.00840 -0.01015 -0.01643 116 117 118 119 120 V V V V V Eigenvalues -- 1.28707 1.36649 1.37520 1.43018 1.45295 1 1 C 1S -0.02616 -0.01503 0.01631 -0.00615 0.01365 2 2S -0.41303 -0.27705 0.30030 -0.24834 0.26089 3 2PX 0.11800 0.00222 -0.11238 -0.02823 -0.06161 4 2PY -0.05336 0.01340 0.08927 0.01054 0.03774 5 2PZ -0.00711 -0.04042 0.02785 0.02710 0.03296 6 3S 0.68784 1.03928 -0.67960 0.63534 -0.31525 7 3PX -1.36876 0.48281 -0.46149 0.53823 0.02233 8 3PY 0.17573 -1.08472 -0.01799 -0.25408 0.05694 9 3PZ -0.37095 0.21954 -0.12689 -0.53806 -0.05404 10 4XX -0.05688 0.09974 -0.04694 0.05025 0.12555 11 4YY -0.01914 -0.02188 0.04990 -0.01429 0.00042 12 4ZZ -0.01118 -0.06898 0.01295 -0.03543 -0.10344 13 4XY 0.00044 0.02396 -0.02851 -0.08552 0.05986 14 4XZ -0.00412 0.03166 -0.10361 -0.05487 -0.09506 15 4YZ 0.01075 0.04469 -0.00137 -0.04699 0.10495 16 2 O 1S -0.01965 -0.02164 -0.00082 0.00511 -0.00219 17 2S -0.38019 -0.38973 -0.09608 0.07882 0.05260 18 2PX 0.15401 -0.29081 0.36859 0.02158 -0.04740 19 2PY -0.01603 -0.26291 0.06282 0.02494 0.01935 20 2PZ 0.23343 -0.26614 -0.03231 -0.16178 -0.01638 21 3S 1.10200 0.80368 -0.08791 -0.32313 0.03300 22 3PX -0.54643 1.17085 -1.16847 0.09188 0.00971 23 3PY 0.02412 0.84340 -0.35701 0.03281 -0.02479 24 3PZ -0.56715 0.84080 -0.14933 0.54587 0.06730 25 4XX -0.16477 -0.12490 -0.06849 0.12805 -0.06107 26 4YY -0.14108 -0.23400 -0.04444 -0.00897 0.04948 27 4ZZ -0.01655 0.04414 0.04644 -0.05636 0.02674 28 4XY -0.02560 -0.08547 0.09995 0.19282 0.00685 29 4XZ -0.05768 -0.04257 -0.00446 0.04712 0.09741 30 4YZ 0.09625 -0.03086 -0.06376 -0.18483 -0.07595 31 3 C 1S -0.00001 0.00000 -0.05631 0.00000 0.00462 32 2S -0.00016 -0.00003 -0.88424 0.00005 0.15397 33 2PX 0.00000 0.00000 0.02743 0.00000 -0.09066 34 2PY -0.04108 0.24348 -0.00001 0.07775 0.00000 35 2PZ 0.00000 0.00001 0.01256 0.00000 0.01723 36 3S 0.00045 0.00012 3.06302 -0.00018 -0.24238 37 3PX -0.00001 0.00000 -0.02148 0.00000 0.17027 38 3PY -0.30481 1.41739 -0.00002 0.23114 0.00003 39 3PZ -0.00005 0.00005 -0.60113 0.00007 -0.12376 40 4XX -0.00003 0.00000 -0.11847 0.00000 -0.06414 41 4YY 0.00003 0.00002 0.03907 -0.00002 0.02166 42 4ZZ -0.00001 -0.00001 0.06196 0.00002 0.03663 43 4XY 0.15111 -0.07544 -0.00003 -0.34113 0.00000 44 4XZ -0.00002 0.00000 0.07088 -0.00002 0.02990 45 4YZ -0.08008 -0.24317 0.00004 0.33678 -0.00001 46 4 C 1S 0.02615 0.01503 0.01631 0.00614 0.01366 47 2S 0.41270 0.27711 0.30029 0.24825 0.26091 48 2PX -0.11795 -0.00223 -0.11235 0.02824 -0.06161 49 2PY -0.05339 0.01337 -0.08926 0.01054 -0.03774 50 2PZ 0.00713 0.04042 0.02780 -0.02709 0.03295 51 3S -0.68722 -1.03954 -0.67953 -0.63511 -0.31533 52 3PX 1.36867 -0.48288 -0.46171 -0.53823 0.02230 53 3PY 0.17581 -1.08473 0.01828 -0.25409 -0.05701 54 3PZ 0.37088 -0.21969 -0.12662 0.53806 -0.05403 55 4XX 0.05685 -0.09974 -0.04693 -0.05025 0.12553 56 4YY 0.01912 0.02188 0.04989 0.01429 0.00043 57 4ZZ 0.01117 0.06899 0.01295 0.03543 -0.10345 58 4XY 0.00050 0.02396 0.02852 -0.08554 -0.05985 59 4XZ 0.00408 -0.03167 -0.10361 0.05488 -0.09505 60 4YZ 0.01076 0.04468 0.00135 -0.04698 -0.10493 61 5 H 1S -0.00004 -0.00001 -0.20786 0.00001 0.05646 62 2S -0.00007 -0.00002 -0.27152 0.00000 0.06666 63 3PX -0.00001 0.00000 0.03139 0.00000 0.01457 64 3PY -0.04510 -0.02934 0.00001 0.16695 0.00000 65 3PZ 0.00000 0.00000 -0.01197 0.00001 -0.01062 66 6 H 1S -0.00004 -0.00001 -0.33287 0.00002 0.05882 67 2S -0.00007 -0.00001 -0.43066 0.00003 -0.07438 68 3PX 0.00000 0.00000 0.01443 0.00000 0.00910 69 3PY 0.04444 0.03809 -0.00002 -0.14929 0.00000 70 3PZ -0.00001 0.00000 0.00081 -0.00001 -0.01818 71 7 O 1S 0.01966 0.02164 -0.00082 -0.00511 -0.00219 72 2S 0.38028 0.38970 -0.09612 -0.07880 0.05257 73 2PX -0.15394 0.29083 0.36854 -0.02164 -0.04737 74 2PY -0.01596 -0.26295 -0.06281 0.02495 -0.01935 75 2PZ -0.23347 0.26613 -0.03231 0.16179 -0.01637 76 3S -1.10244 -0.80359 -0.08778 0.32313 0.03305 77 3PX 0.54630 -1.17094 -1.16835 -0.09171 0.00964 78 3PY 0.02405 0.84351 0.35699 0.03278 0.02480 79 3PZ 0.56720 -0.84077 -0.14933 -0.54588 0.06725 80 4XX 0.16482 0.12488 -0.06853 -0.12802 -0.06107 81 4YY 0.14104 0.23400 -0.04446 0.00899 0.04946 82 4ZZ 0.01665 -0.04415 0.04647 0.05633 0.02674 83 4XY -0.02566 -0.08548 -0.09990 0.19283 -0.00687 84 4XZ 0.05769 0.04256 -0.00446 -0.04711 0.09739 85 4YZ 0.09628 -0.03083 0.06371 -0.18485 0.07595 86 8 H 1S 0.18845 0.11491 0.05309 0.14833 0.07460 87 2S 0.19508 0.24158 0.06599 0.32071 0.04685 88 3PX 0.03623 0.00538 0.03656 -0.04881 0.03300 89 3PY 0.00180 -0.07218 0.01158 0.01463 0.03245 90 3PZ -0.01065 -0.02866 -0.00813 0.02196 -0.00011 91 9 H 1S -0.18849 -0.11490 0.05307 -0.14834 0.07458 92 2S -0.19531 -0.24156 0.06594 -0.32075 0.04682 93 3PX -0.03623 -0.00538 0.03656 0.04881 0.03300 94 3PY 0.00180 -0.07219 -0.01156 0.01463 -0.03247 95 3PZ 0.01064 0.02865 -0.00814 -0.02196 -0.00011 96 10 C 1S -0.02135 0.00118 -0.01793 -0.01245 -0.00355 97 2S -0.50102 0.03503 -0.09533 -0.27761 -0.10665 98 2PX 0.02660 0.05496 0.07937 0.03207 -0.14173 99 2PY -0.06870 -0.02088 -0.01442 -0.03650 -0.06383 100 2PZ 0.16596 0.03314 -0.05443 0.10265 0.03853 101 3S 1.90603 -0.29936 0.72543 0.94935 0.01921 102 3PX -0.13805 -0.02202 -0.06261 -0.05212 0.01384 103 3PY 0.80097 0.40572 -0.17755 0.44078 0.31217 104 3PZ -1.65408 -0.01101 -0.33263 -0.86734 -0.34177 105 4XX 0.02141 -0.00666 0.05859 0.04037 0.07329 106 4YY -0.00141 0.00595 -0.03360 -0.00133 -0.03087 107 4ZZ -0.05847 -0.00527 -0.04818 -0.04940 -0.02441 108 4XY -0.00610 0.02103 -0.07819 0.00422 0.40420 109 4XZ 0.03218 0.00336 0.05123 0.04476 -0.01158 110 4YZ -0.06710 -0.00484 0.05598 -0.03746 -0.03336 111 11 C 1S 0.02136 -0.00119 -0.01793 0.01245 -0.00356 112 2S 0.50110 -0.03507 -0.09535 0.27763 -0.10671 113 2PX -0.02660 -0.05494 0.07937 -0.03208 -0.14173 114 2PY -0.06868 -0.02086 0.01443 -0.03649 0.06383 115 2PZ -0.16598 -0.03315 -0.05443 -0.10265 0.03854 116 3S -1.90622 0.29950 0.72543 -0.94949 0.01953 117 3PX 0.13812 0.02203 -0.06260 0.05215 0.01382 118 3PY 0.80086 0.40573 0.17755 0.44069 -0.31224 119 3PZ 1.65419 0.01097 -0.33275 0.86740 -0.34189 120 4XX -0.02144 0.00668 0.05860 -0.04038 0.07323 121 4YY 0.00143 -0.00595 -0.03361 0.00134 -0.03081 122 4ZZ 0.05848 0.00526 -0.04819 0.04940 -0.02441 123 4XY -0.00618 0.02107 0.07817 0.00422 -0.40421 124 4XZ -0.03226 -0.00335 0.05121 -0.04479 -0.01158 125 4YZ -0.06710 -0.00483 -0.05597 -0.03745 0.03336 126 12 C 1S -0.01038 0.00037 0.04491 0.00278 0.02875 127 2S -0.05986 0.07644 0.78252 0.09518 0.32419 128 2PX 0.00354 0.01595 0.15215 -0.09419 -0.06921 129 2PY -0.29883 -0.05570 -0.00126 -0.18802 -0.03080 130 2PZ 0.07993 0.08298 0.00502 0.01003 -0.01562 131 3S 2.18378 0.08050 -2.04976 0.41446 -1.22689 132 3PX -0.16254 0.39732 -0.19373 0.09561 0.67651 133 3PY 0.62189 0.40296 -0.13655 0.59206 0.34801 134 3PZ -0.19456 -0.69452 -0.18164 0.07136 0.30461 135 4XX 0.00898 0.07380 0.02773 0.03948 -0.04222 136 4YY -0.03471 -0.01023 0.02650 -0.03031 -0.01372 137 4ZZ 0.07340 -0.04593 0.02034 0.02701 0.08918 138 4XY -0.05992 -0.04974 -0.06281 0.02864 0.03411 139 4XZ 0.03275 0.03205 0.02441 0.04313 -0.11433 140 4YZ -0.03358 -0.06009 0.03401 -0.05992 0.09846 141 13 C 1S 0.02121 -0.00683 -0.00946 0.03085 -0.03646 142 2S 0.43295 -0.09752 -0.02849 0.38238 -0.44435 143 2PX 0.01294 0.04453 0.03901 0.05294 0.03048 144 2PY -0.03865 -0.00516 0.00280 -0.03538 0.04055 145 2PZ 0.04576 -0.02337 0.07959 -0.01882 0.04463 146 3S -1.30577 0.52196 0.40273 -1.05455 1.60283 147 3PX 0.06400 -0.37581 0.08822 -0.13960 0.37221 148 3PY -0.34510 -0.25029 0.15475 0.19200 0.32810 149 3PZ -0.12413 0.50918 -0.09527 0.33380 0.03854 150 4XX 0.00678 -0.04103 0.04588 -0.00670 0.01190 151 4YY 0.02879 0.00923 -0.00702 0.01304 -0.02214 152 4ZZ 0.00225 0.02695 -0.04739 0.04028 -0.03332 153 4XY 0.05492 0.05320 0.04554 0.02454 0.08428 154 4XZ -0.03763 0.02104 -0.03319 0.03569 -0.07476 155 4YZ 0.01628 -0.00867 -0.04617 0.01768 -0.04952 156 14 C 1S -0.02120 0.00683 -0.00946 -0.03085 -0.03646 157 2S -0.43271 0.09752 -0.02858 -0.38239 -0.44437 158 2PX -0.01288 -0.04454 0.03902 -0.05294 0.03046 159 2PY -0.03862 -0.00516 -0.00280 -0.03538 -0.04055 160 2PZ -0.04582 0.02338 0.07958 0.01880 0.04462 161 3S 1.30513 -0.52193 0.40313 1.05457 1.60284 162 3PX -0.06423 0.37580 0.08814 0.13961 0.37219 163 3PY -0.34501 -0.25031 -0.15458 0.19199 -0.32812 164 3PZ 0.12422 -0.50920 -0.09514 -0.33376 0.03852 165 4XX -0.00675 0.04105 0.04586 0.00670 0.01188 166 4YY -0.02878 -0.00923 -0.00702 -0.01305 -0.02213 167 4ZZ -0.00225 -0.02696 -0.04738 -0.04028 -0.03331 168 4XY 0.05488 0.05319 -0.04556 0.02454 -0.08428 169 4XZ 0.03759 -0.02104 -0.03318 -0.03568 -0.07476 170 4YZ 0.01630 -0.00866 0.04618 0.01769 0.04951 171 15 C 1S 0.01037 -0.00037 0.04490 -0.00278 0.02875 172 2S 0.05982 -0.07635 0.78247 -0.09527 0.32415 173 2PX -0.00357 -0.01594 0.15219 0.09414 -0.06921 174 2PY -0.29883 -0.05570 0.00130 -0.18803 0.03080 175 2PZ -0.07995 -0.08298 0.00504 -0.01004 -0.01562 176 3S -2.18349 -0.08065 -2.04934 -0.41433 -1.22676 177 3PX 0.16231 -0.39725 -0.19353 -0.09553 0.67648 178 3PY 0.62193 0.40295 0.13638 0.59205 -0.34799 179 3PZ 0.19461 0.69446 -0.18178 -0.07124 0.30466 180 4XX -0.00901 -0.07380 0.02773 -0.03949 -0.04221 181 4YY 0.03471 0.01025 0.02648 0.03030 -0.01370 182 4ZZ -0.07340 0.04592 0.02036 -0.02701 0.08917 183 4XY -0.05987 -0.04972 0.06280 0.02865 -0.03409 184 4XZ -0.03271 -0.03205 0.02440 -0.04313 -0.11434 185 4YZ -0.03358 -0.06011 -0.03400 -0.05992 -0.09846 186 16 H 1S -0.27303 -0.06800 0.27033 -0.12449 0.06887 187 2S -0.54933 -0.10150 0.33359 -0.32686 -0.01792 188 3PX -0.01767 -0.02693 -0.07503 0.02244 0.07152 189 3PY 0.02267 0.00584 -0.00211 0.01513 -0.00204 190 3PZ -0.01515 -0.03987 0.01117 -0.01036 0.07440 191 17 H 1S -0.24662 -0.08244 0.01215 -0.12696 0.11664 192 2S -0.48163 -0.15341 0.03132 -0.28827 0.18959 193 3PX -0.01463 0.01109 0.03526 -0.02521 -0.11956 194 3PY -0.03811 0.01405 0.02199 -0.02189 -0.00786 195 3PZ 0.00993 -0.01380 -0.00567 0.00478 0.02481 196 18 H 1S 0.24662 0.08243 0.01212 0.12697 0.11664 197 2S 0.48164 0.15342 0.03127 0.28828 0.18957 198 3PX 0.01458 -0.01108 0.03527 0.02519 -0.11957 199 3PY -0.03811 0.01405 -0.02199 -0.02189 0.00787 200 3PZ -0.00993 0.01380 -0.00567 -0.00478 0.02481 201 19 H 1S 0.27302 0.06804 0.27025 0.12448 0.06887 202 2S 0.54934 0.10154 0.33350 0.32683 -0.01792 203 3PX 0.01765 0.02691 -0.07503 -0.02243 0.07152 204 3PY 0.02267 0.00584 0.00211 0.01513 0.00203 205 3PZ 0.01516 0.03988 0.01117 0.01037 0.07440 206 20 H 1S -0.17198 0.12515 -0.01997 -0.07589 -0.11507 207 2S -0.30813 0.16293 -0.01226 -0.00620 -0.10022 208 3PX 0.00580 0.01469 -0.02302 -0.00095 -0.01320 209 3PY -0.03142 -0.03346 0.01558 0.00434 0.01608 210 3PZ -0.01369 -0.02161 -0.02980 -0.02224 -0.01332 211 21 H 1S -0.13615 -0.09234 -0.03875 -0.19425 -0.18265 212 2S -0.25487 -0.03843 -0.14856 -0.17532 -0.20343 213 3PX -0.00934 0.00291 0.02650 0.02481 0.05752 214 3PY -0.01279 -0.00350 -0.01653 -0.01535 -0.02601 215 3PZ 0.01611 -0.00436 -0.00081 0.00573 0.01044 216 22 H 1S 0.17203 -0.12514 -0.01992 0.07589 -0.11508 217 2S 0.30808 -0.16292 -0.01222 0.00619 -0.10022 218 3PX -0.00580 -0.01470 -0.02302 0.00095 -0.01320 219 3PY -0.03144 -0.03346 -0.01557 0.00433 -0.01608 220 3PZ 0.01371 0.02160 -0.02980 0.02225 -0.01332 221 23 H 1S 0.13622 0.09235 -0.03875 0.19425 -0.18265 222 2S 0.25507 0.03841 -0.14859 0.17535 -0.20344 223 3PX 0.00934 -0.00290 0.02651 -0.02481 0.05753 224 3PY -0.01277 -0.00350 0.01652 -0.01535 0.02601 225 3PZ -0.01610 0.00436 -0.00081 -0.00573 0.01044 121 122 123 124 125 V V V V V Eigenvalues -- 1.46480 1.52159 1.52195 1.61258 1.61875 1 1 C 1S -0.02683 0.01004 -0.00810 0.04096 0.03915 2 2S -0.35272 0.15058 -0.06510 0.43001 0.44509 3 2PX 0.06777 -0.10307 -0.04691 0.12093 -0.06289 4 2PY -0.00568 0.05679 0.03316 0.00255 -0.02345 5 2PZ 0.13126 -0.00030 -0.09068 -0.00053 -0.06360 6 3S 1.36155 -0.00490 0.10234 -2.12581 -1.08098 7 3PX -0.39499 0.27630 0.28316 -0.43346 0.55039 8 3PY -0.42941 -0.06115 0.11293 0.61179 -0.22193 9 3PZ -0.35881 0.05182 0.57625 -0.44807 0.54889 10 4XX 0.16829 -0.06871 -0.13150 -0.00391 0.02635 11 4YY -0.00319 0.01732 0.02786 0.03825 -0.01378 12 4ZZ -0.19420 0.07540 0.09324 -0.01651 0.03394 13 4XY 0.09085 0.09330 0.07878 -0.05039 -0.02568 14 4XZ -0.03602 0.04417 0.06341 -0.07976 0.00507 15 4YZ 0.13869 -0.08016 -0.14197 0.14221 0.06355 16 2 O 1S -0.00597 -0.00029 -0.00381 -0.02372 0.01489 17 2S -0.04700 0.08496 -0.17861 -0.31712 0.33063 18 2PX -0.04811 -0.06839 0.11319 0.06303 -0.06597 19 2PY -0.02163 0.01850 -0.04590 0.03574 0.03689 20 2PZ -0.08165 -0.02047 -0.03822 0.11747 -0.00187 21 3S 0.22315 -0.14991 0.12010 1.13824 -0.83157 22 3PX 0.19232 0.13461 -0.20903 -0.58908 0.19714 23 3PY 0.16752 0.00842 0.04841 -0.09157 -0.13328 24 3PZ 0.34996 0.02128 -0.03080 -0.40829 -0.06174 25 4XX -0.15452 0.09451 0.00124 -0.19544 0.11816 26 4YY 0.12208 -0.02156 -0.03688 -0.11422 0.12019 27 4ZZ -0.02600 -0.02269 -0.08019 0.06616 -0.01531 28 4XY -0.03778 0.00605 0.04942 0.00797 -0.10010 29 4XZ 0.17657 -0.06328 -0.18752 0.02633 0.02108 30 4YZ -0.13641 0.07114 0.00387 -0.06880 0.11733 31 3 C 1S 0.01220 0.00647 0.00000 -0.02344 0.00000 32 2S 0.19529 0.14365 -0.00010 -0.22264 0.00001 33 2PX 0.00206 -0.04297 0.00004 0.06326 -0.00005 34 2PY -0.00001 -0.00001 -0.00469 -0.00002 -0.03459 35 2PZ 0.07728 -0.01480 0.00004 -0.05656 0.00002 36 3S -0.90360 -0.34416 0.00016 0.85999 0.00008 37 3PX 0.07342 0.11125 -0.00008 -0.39044 0.00013 38 3PY 0.00000 -0.00017 -0.10483 -0.00008 -0.13531 39 3PZ -0.20105 0.07390 -0.00014 0.15776 -0.00018 40 4XX -0.03904 0.00299 -0.00001 -0.02747 -0.00001 41 4YY -0.04604 0.04361 -0.00006 0.00216 0.00003 42 4ZZ 0.05483 -0.04901 0.00007 0.02321 -0.00002 43 4XY -0.00001 0.00001 -0.00391 0.00004 0.06605 44 4XZ 0.10398 -0.07707 0.00011 0.00621 0.00002 45 4YZ 0.00000 0.00007 0.05827 -0.00003 -0.05073 46 4 C 1S -0.02683 0.01006 0.00806 0.04091 -0.03919 47 2S -0.35271 0.15068 0.06457 0.42951 -0.44547 48 2PX 0.06775 -0.10295 0.04718 0.12101 0.06275 49 2PY 0.00567 -0.05672 0.03332 -0.00259 -0.02339 50 2PZ 0.13123 -0.00008 0.09069 -0.00046 0.06364 51 3S 1.36161 -0.00499 -0.10174 -2.12510 1.08287 52 3PX -0.39497 0.27557 -0.28391 -0.43417 -0.55003 53 3PY 0.42957 0.06145 0.11293 -0.61219 -0.22150 54 3PZ -0.35847 0.05035 -0.57637 -0.44903 -0.54851 55 4XX 0.16827 -0.06838 0.13175 -0.00395 -0.02633 56 4YY -0.00317 0.01724 -0.02792 0.03829 0.01378 57 4ZZ -0.19421 0.07517 -0.09350 -0.01659 -0.03398 58 4XY -0.09085 -0.09310 0.07901 0.05034 -0.02572 59 4XZ -0.03601 0.04400 -0.06353 -0.07974 -0.00499 60 4YZ -0.13867 0.07978 -0.14223 -0.14215 0.06361 61 5 H 1S 0.11829 0.00465 0.00003 -0.16348 0.00005 62 2S 0.20684 0.08320 -0.00004 -0.15861 0.00004 63 3PX 0.02264 -0.01720 0.00003 -0.02294 0.00001 64 3PY 0.00000 -0.00003 -0.01684 -0.00001 -0.02946 65 3PZ -0.00888 0.00549 -0.00001 -0.00517 0.00000 66 6 H 1S 0.11475 0.01754 0.00000 -0.02194 -0.00002 67 2S 0.08243 -0.01491 0.00002 0.11246 -0.00011 68 3PX 0.01125 -0.00783 0.00001 -0.00039 0.00000 69 3PY 0.00000 -0.00003 -0.02460 0.00001 0.01647 70 3PZ -0.01219 -0.01311 0.00001 0.03581 -0.00002 71 7 O 1S -0.00597 -0.00028 0.00381 -0.02375 -0.01485 72 2S -0.04704 0.08535 0.17844 -0.31765 -0.33019 73 2PX -0.04809 -0.06867 -0.11306 0.06314 0.06594 74 2PY 0.02165 -0.01860 -0.04585 -0.03568 0.03689 75 2PZ -0.08166 -0.02039 0.03824 0.11748 0.00178 76 3S 0.22317 -0.15008 -0.11982 1.13965 0.83004 77 3PX 0.19232 0.13513 0.20888 -0.58947 -0.19677 78 3PY -0.16760 -0.00836 0.04837 0.09140 -0.13310 79 3PZ 0.34993 0.02141 0.03088 -0.40825 0.06202 80 4XX -0.15451 0.09450 -0.00149 -0.19562 -0.11797 81 4YY 0.12204 -0.02148 0.03698 -0.11441 -0.12004 82 4ZZ -0.02599 -0.02250 0.08024 0.06616 0.01529 83 4XY 0.03777 -0.00594 0.04944 -0.00810 -0.10011 84 4XZ 0.17654 -0.06282 0.18774 0.02626 -0.02104 85 4YZ 0.13641 -0.07111 0.00407 0.06895 0.11725 86 8 H 1S -0.21584 0.03628 -0.10679 0.12216 -0.18186 87 2S -0.37999 -0.00222 -0.21289 0.14662 -0.30662 88 3PX -0.06416 0.00273 -0.01192 -0.03854 -0.08619 89 3PY 0.06977 -0.01271 0.10388 -0.03550 -0.03771 90 3PZ 0.02410 -0.00174 0.03237 -0.00351 -0.01697 91 9 H 1S -0.21588 0.03656 0.10660 0.12237 0.18178 92 2S -0.38009 -0.00163 0.21284 0.14697 0.30650 93 3PX -0.06417 0.00276 0.01191 -0.03843 0.08622 94 3PY -0.06978 0.01298 0.10384 0.03547 -0.03776 95 3PZ 0.02409 -0.00183 -0.03235 -0.00349 0.01697 96 10 C 1S -0.00796 -0.00283 0.01153 -0.00918 -0.01363 97 2S -0.21350 -0.20655 0.21665 -0.16262 -0.23215 98 2PX 0.00804 0.08398 0.11818 0.07999 0.01898 99 2PY -0.07708 -0.09703 0.00515 -0.01921 0.02217 100 2PZ 0.11782 0.15508 -0.06860 0.15076 0.09493 101 3S -0.07909 -0.41151 -1.31842 -0.16579 1.83498 102 3PX 0.05928 -0.08411 -0.05914 -0.17376 -0.19843 103 3PY 0.39790 0.64383 -0.84117 0.18091 1.25949 104 3PZ -0.37382 -0.37975 0.89381 -0.02947 -1.37971 105 4XX 0.07384 0.05654 0.00271 -0.01166 0.05784 106 4YY -0.05506 -0.03423 -0.01472 -0.03372 0.03713 107 4ZZ -0.00320 -0.01317 -0.00389 0.02147 -0.05809 108 4XY -0.20319 -0.07443 0.04907 0.03920 -0.01901 109 4XZ -0.15873 0.09158 0.27734 0.25863 0.14475 110 4YZ -0.04912 -0.06420 0.01882 -0.14370 0.00506 111 11 C 1S -0.00795 -0.00286 -0.01152 -0.00916 0.01364 112 2S -0.21345 -0.20708 -0.21619 -0.16223 0.23230 113 2PX 0.00807 0.08369 -0.11840 0.07996 -0.01907 114 2PY 0.07708 0.09702 0.00494 0.01921 0.02218 115 2PZ 0.11782 0.15526 0.06822 0.15065 -0.09509 116 3S -0.07947 -0.40824 1.31947 -0.16842 -1.83487 117 3PX 0.05926 -0.08397 0.05929 -0.17353 0.19873 118 3PY -0.39777 -0.64588 -0.83966 -0.17917 1.25942 119 3PZ -0.37368 -0.38200 -0.89303 -0.02766 1.37963 120 4XX 0.07387 0.05654 -0.00281 -0.01177 -0.05782 121 4YY -0.05509 -0.03421 0.01480 -0.03376 -0.03708 122 4ZZ -0.00319 -0.01315 0.00390 0.02158 0.05806 123 4XY 0.20317 0.07454 0.04893 -0.03923 -0.01896 124 4XZ -0.15864 0.09087 -0.27756 0.25845 -0.14510 125 4YZ 0.04912 0.06424 0.01867 0.14365 0.00485 126 12 C 1S 0.01250 -0.02411 0.00628 -0.05476 0.00292 127 2S 0.10352 -0.31818 -0.08742 -0.61896 0.15363 128 2PX -0.04737 0.03190 -0.11028 0.03325 -0.05008 129 2PY 0.00102 -0.05055 0.04300 0.02093 0.01671 130 2PZ -0.00828 -0.04957 -0.05068 0.01719 0.13549 131 3S -0.49303 1.02542 -0.61279 2.41847 0.40112 132 3PX -0.34233 -0.32929 0.62000 0.23297 -0.07230 133 3PY 0.12472 0.48186 0.31394 -0.04218 -0.68661 134 3PZ 0.41297 0.28806 0.07497 -0.30704 0.07291 135 4XX -0.00307 -0.05909 0.02936 0.05816 0.05462 136 4YY 0.00269 -0.05095 -0.01302 -0.01344 0.05860 137 4ZZ 0.01787 0.09382 -0.02165 -0.07931 -0.11033 138 4XY -0.10633 0.01066 -0.24864 0.09742 -0.06175 139 4XZ 0.10076 0.03417 0.20891 -0.09040 0.00538 140 4YZ 0.10725 0.13271 0.09397 -0.07365 -0.18575 141 13 C 1S 0.02599 0.01632 -0.02233 0.04053 0.01811 142 2S 0.44286 0.19502 -0.31862 0.58836 0.30266 143 2PX 0.14790 -0.08206 0.03970 0.08009 0.05364 144 2PY -0.07892 -0.00859 -0.02665 -0.11219 0.01163 145 2PZ -0.00803 0.09713 -0.06617 0.07370 -0.00818 146 3S -0.65401 -0.68148 1.42390 -1.35573 -1.12597 147 3PX -0.23425 0.21158 -0.15620 -0.47253 -0.32485 148 3PY 0.02509 -0.24809 -0.10615 -0.06169 0.32906 149 3PZ -0.01196 -0.52910 0.55218 -0.26273 0.19012 150 4XX 0.01225 0.23774 -0.04972 -0.07557 -0.15278 151 4YY 0.04531 -0.01090 0.01657 0.07644 0.00358 152 4ZZ 0.00305 -0.20717 0.02336 0.04382 0.15470 153 4XY 0.08589 0.04939 0.09720 0.18004 -0.10149 154 4XZ -0.00814 -0.09606 0.00227 -0.04015 0.08822 155 4YZ 0.01626 -0.29789 0.05482 0.09512 0.20584 156 14 C 1S 0.02599 0.01636 0.02229 0.04051 -0.01815 157 2S 0.44289 0.19572 0.31816 0.58799 -0.30322 158 2PX 0.14792 -0.08217 -0.03944 0.08000 -0.05374 159 2PY 0.07892 0.00853 -0.02667 0.11220 0.01153 160 2PZ -0.00804 0.09729 0.06594 0.07378 0.00809 161 3S -0.65404 -0.68469 -1.42202 -1.35432 1.12718 162 3PX -0.23430 0.21202 0.15567 -0.47180 0.32536 163 3PY -0.02508 0.24786 -0.10681 0.06213 0.32910 164 3PZ -0.01182 -0.53044 -0.55080 -0.26348 -0.18977 165 4XX 0.01223 0.23786 0.04913 -0.07542 0.15286 166 4YY 0.04533 -0.01095 -0.01656 0.07647 -0.00369 167 4ZZ 0.00306 -0.20722 -0.02283 0.04365 -0.15471 168 4XY -0.08591 -0.04916 0.09733 -0.18009 -0.10120 169 4XZ -0.00814 -0.09604 -0.00200 -0.04024 -0.08809 170 4YZ -0.01628 0.29806 0.05406 -0.09497 0.20595 171 15 C 1S 0.01251 -0.02413 -0.00621 -0.05476 -0.00287 172 2S 0.10354 -0.31799 0.08833 -0.61911 -0.15308 173 2PX -0.04741 0.03219 0.11017 0.03328 0.05007 174 2PY -0.00100 0.05065 0.04287 -0.02092 0.01679 175 2PZ -0.00830 -0.04945 0.05080 0.01703 -0.13552 176 3S -0.49299 1.02692 0.60972 2.41744 -0.40327 177 3PX -0.34213 -0.33077 -0.61911 0.23281 0.07200 178 3PY -0.12484 -0.48105 0.31499 0.04127 -0.68703 179 3PZ 0.41284 0.28785 -0.07551 -0.30689 -0.07269 180 4XX -0.00301 -0.05917 -0.02927 0.05815 -0.05471 181 4YY 0.00268 -0.05090 0.01316 -0.01349 -0.05859 182 4ZZ 0.01784 0.09386 0.02147 -0.07925 0.11044 183 4XY 0.10639 -0.01131 -0.24860 -0.09753 -0.06168 184 4XZ 0.10082 0.03362 -0.20901 -0.09046 -0.00527 185 4YZ -0.10726 -0.13249 0.09426 0.07348 -0.18585 186 16 H 1S 0.02355 -0.20416 -0.01719 -0.27260 0.09073 187 2S -0.01146 -0.28733 -0.04884 -0.15186 0.23050 188 3PX -0.03788 -0.05106 -0.03923 0.09890 -0.04986 189 3PY -0.00372 -0.00003 0.00086 -0.00073 -0.00338 190 3PZ 0.09558 0.12605 0.04195 -0.00967 -0.09472 191 17 H 1S 0.08092 0.13799 0.16606 -0.10369 -0.28543 192 2S 0.24728 0.33976 0.33205 0.12211 -0.54632 193 3PX 0.02228 0.05376 -0.09622 0.06642 -0.08752 194 3PY -0.01848 -0.04454 0.00856 -0.03797 0.01141 195 3PZ 0.00532 0.02114 0.02341 -0.02651 -0.04432 196 18 H 1S 0.08093 0.13758 -0.16634 -0.10334 0.28566 197 2S 0.24732 0.33894 -0.33283 0.12281 0.54627 198 3PX 0.02225 0.05402 0.09611 0.06653 0.08743 199 3PY 0.01847 0.04456 0.00844 0.03796 0.01136 200 3PZ 0.00532 0.02109 -0.02346 -0.02647 0.04437 201 19 H 1S 0.02354 -0.20412 0.01771 -0.27270 -0.09054 202 2S -0.01149 -0.28719 0.04953 -0.15215 -0.23053 203 3PX -0.03791 -0.05095 0.03939 0.09900 0.04975 204 3PY 0.00371 0.00003 0.00086 0.00072 -0.00339 205 3PZ 0.09558 0.12595 -0.04223 -0.00959 0.09472 206 20 H 1S 0.10177 0.14998 0.18753 0.17502 -0.03842 207 2S -0.04382 0.31491 0.27002 0.07708 0.06203 208 3PX -0.00481 -0.09510 -0.01264 -0.01104 -0.08385 209 3PY -0.00588 0.06034 -0.03411 -0.00073 0.16237 210 3PZ 0.02181 -0.12198 -0.06995 0.01987 -0.03493 211 21 H 1S 0.09806 -0.02226 0.00323 0.16542 -0.09196 212 2S 0.11058 -0.09418 -0.03488 -0.03049 -0.13004 213 3PX -0.01709 0.09138 0.04012 0.08342 0.07115 214 3PY -0.00567 -0.06346 -0.04011 -0.00611 -0.17098 215 3PZ -0.00257 0.01177 0.00853 -0.01052 0.04218 216 22 H 1S 0.10177 0.14953 -0.18792 0.17497 0.03824 217 2S -0.04379 0.31425 -0.27084 0.07683 -0.06208 218 3PX -0.00481 -0.09507 0.01288 -0.01095 0.08388 219 3PY 0.00589 -0.06041 -0.03394 0.00085 0.16238 220 3PZ 0.02180 -0.12181 0.07025 0.01995 0.03491 221 23 H 1S 0.09803 -0.02224 -0.00318 0.16563 0.09181 222 2S 0.11053 -0.09406 0.03512 -0.03018 0.13013 223 3PX -0.01708 0.09128 -0.04038 0.08331 -0.07131 224 3PY 0.00569 0.06334 -0.04027 0.00597 -0.17100 225 3PZ -0.00257 0.01175 -0.00856 -0.01053 -0.04217 126 127 128 129 130 V V V V V Eigenvalues -- 1.63150 1.63746 1.64337 1.68292 1.70684 1 1 C 1S -0.05601 0.00930 0.00591 0.01575 0.02539 2 2S -0.81049 0.00999 0.04354 0.19164 0.19770 3 2PX 0.01988 -0.00014 -0.03357 -0.10123 -0.00192 4 2PY -0.13686 -0.12388 0.01994 -0.15190 -0.05180 5 2PZ -0.12141 -0.02490 0.02544 0.12871 0.00404 6 3S 2.43212 -0.67138 0.78351 -0.41356 -0.64917 7 3PX 0.16418 0.02618 0.49083 0.36360 -0.48524 8 3PY -0.40830 0.79720 -0.36216 0.19213 0.32360 9 3PZ 0.54680 0.14974 0.15722 -0.40261 0.05691 10 4XX 0.01581 0.05171 -0.03190 -0.12256 0.07827 11 4YY -0.08641 -0.03105 -0.00023 0.27503 -0.00308 12 4ZZ 0.04512 -0.03414 0.07338 -0.14249 -0.05007 13 4XY -0.17654 -0.02640 -0.06015 0.06462 0.23535 14 4XZ 0.01831 -0.04288 -0.03278 0.20553 -0.16288 15 4YZ 0.06553 0.24357 -0.08691 0.11989 0.10321 16 2 O 1S 0.02404 0.02757 0.01890 0.02668 -0.00856 17 2S 0.24342 0.35383 0.51710 0.42554 -0.09700 18 2PX -0.03069 0.08151 -0.17670 0.02706 0.02074 19 2PY -0.04902 0.11871 0.08109 0.08141 -0.03616 20 2PZ -0.15023 0.04726 -0.04328 -0.03600 0.09895 21 3S -0.99529 -1.11367 -1.28607 -1.37504 0.43266 22 3PX 0.58070 -0.50299 0.58832 -0.25270 -0.43017 23 3PY 0.09380 -0.72291 -0.15369 -0.56111 -0.06794 24 3PZ 0.51822 -0.27256 0.17487 -0.02950 -0.32978 25 4XX 0.12604 0.06721 0.15696 0.16129 -0.27713 26 4YY 0.11546 0.08192 0.10495 0.18047 0.21459 27 4ZZ -0.02804 0.11556 0.06233 -0.05037 0.00106 28 4XY -0.06929 0.04342 -0.07703 0.00707 -0.07582 29 4XZ 0.01273 0.14611 0.15109 0.05521 0.01267 30 4YZ 0.08029 0.08333 0.11455 0.11075 -0.19829 31 3 C 1S 0.03085 -0.02346 0.00003 -0.03345 -0.00002 32 2S 0.21899 -0.26865 0.00023 -0.44915 -0.00024 33 2PX 0.02951 -0.11827 0.00008 -0.02388 -0.00003 34 2PY -0.00001 0.00003 0.01238 0.00007 -0.14226 35 2PZ 0.08964 -0.06670 0.00008 -0.04074 -0.00004 36 3S -1.15081 2.08737 -0.00172 2.11756 0.00120 37 3PX 0.32765 -0.02138 0.00015 -0.35011 -0.00013 38 3PY -0.00002 0.00013 0.08260 0.00017 -0.28592 39 3PZ -0.40739 -0.55445 0.00018 -0.41499 -0.00025 40 4XX 0.11955 -0.09011 0.00011 0.00114 -0.00001 41 4YY -0.06583 0.22854 -0.00017 0.08402 0.00006 42 4ZZ -0.02648 -0.10034 0.00005 -0.09039 -0.00005 43 4XY -0.00003 0.00003 0.06886 0.00001 -0.05053 44 4XZ 0.05136 -0.01739 0.00004 0.09411 0.00002 45 4YZ 0.00003 -0.00004 -0.10926 -0.00005 0.13122 46 4 C 1S -0.05602 0.00931 -0.00598 0.01577 -0.02538 47 2S -0.81061 0.01007 -0.04428 0.19169 -0.19760 48 2PX 0.01987 -0.00010 0.03357 -0.10117 0.00185 49 2PY 0.13685 0.12390 0.01986 0.15192 -0.05170 50 2PZ -0.12139 -0.02494 -0.02547 0.12869 -0.00396 51 3S 2.43332 -0.67281 -0.78029 -0.41398 0.64891 52 3PX 0.16447 0.02588 -0.49070 0.36309 0.48551 53 3PY 0.40847 -0.79778 -0.36059 -0.19245 0.32351 54 3PZ 0.54712 0.14961 -0.15695 -0.40243 -0.05718 55 4XX 0.01578 0.05174 0.03186 -0.12246 -0.07833 56 4YY -0.08640 -0.03101 0.00019 0.27504 0.00325 57 4ZZ 0.04516 -0.03425 -0.07331 -0.14254 0.04999 58 4XY 0.17657 0.02630 -0.06007 -0.06484 0.23516 59 4XZ 0.01831 -0.04281 0.03287 0.20532 0.16306 60 4YZ -0.06544 -0.24367 -0.08656 -0.11994 0.10311 61 5 H 1S 0.22433 -0.07157 0.00013 -0.08707 -0.00004 62 2S 0.38150 -0.01926 0.00015 -0.16778 -0.00009 63 3PX 0.08269 0.01755 0.00002 -0.00770 0.00000 64 3PY 0.00001 0.00000 -0.01979 -0.00002 0.04450 65 3PZ 0.03083 0.02596 -0.00001 0.01239 0.00001 66 6 H 1S -0.03988 -0.20527 0.00011 -0.15855 -0.00011 67 2S -0.01796 -0.34782 0.00020 -0.20208 -0.00014 68 3PX -0.01677 -0.00761 0.00000 0.00482 -0.00001 69 3PY -0.00002 0.00004 0.06606 0.00005 -0.13292 70 3PZ -0.04968 -0.07054 0.00003 0.00193 -0.00003 71 7 O 1S 0.02405 0.02755 -0.01890 0.02667 0.00859 72 2S 0.24375 0.35329 -0.51730 0.42554 0.09747 73 2PX -0.03078 0.08173 0.17659 0.02705 -0.02070 74 2PY 0.04899 -0.11862 0.08128 -0.08139 -0.03624 75 2PZ -0.15027 0.04731 0.04310 -0.03591 -0.09898 76 3S -0.99622 -1.11239 1.28642 -1.37485 -0.43417 77 3PX 0.58111 -0.50370 -0.58716 -0.25302 0.42984 78 3PY -0.09374 0.72281 -0.15467 0.56125 -0.06737 79 3PZ 0.51836 -0.27277 -0.17407 -0.02980 0.32968 80 4XX 0.12614 0.06705 -0.15689 0.16108 0.27729 81 4YY 0.11554 0.08186 -0.10495 0.18069 -0.21438 82 4ZZ -0.02801 0.11544 -0.06252 -0.05037 -0.00111 83 4XY 0.06932 -0.04348 -0.07691 -0.00700 -0.07582 84 4XZ 0.01281 0.14590 -0.15129 0.05524 -0.01263 85 4YZ -0.08035 -0.08323 0.11458 -0.11058 -0.19847 86 8 H 1S -0.27861 0.08936 0.05244 -0.00271 -0.13522 87 2S -0.05505 0.19376 0.12668 -0.11082 -0.10419 88 3PX 0.09790 0.01553 -0.04419 -0.03697 0.02316 89 3PY -0.00407 -0.05429 0.06437 0.02356 -0.09082 90 3PZ 0.01283 -0.00830 0.01850 0.01970 -0.02744 91 9 H 1S -0.27856 0.08922 -0.05279 -0.00286 0.13521 92 2S -0.05496 0.19349 -0.12704 -0.11095 0.10411 93 3PX 0.09787 0.01557 0.04425 -0.03697 -0.02321 94 3PY 0.00399 0.05437 0.06429 -0.02349 -0.09082 95 3PZ 0.01286 -0.00832 -0.01848 0.01969 0.02744 96 10 C 1S 0.00687 0.00341 -0.01850 -0.00102 -0.03199 97 2S 0.10158 -0.06267 -0.34677 -0.19446 -0.35297 98 2PX 0.04377 0.00424 0.00501 0.00679 0.02430 99 2PY 0.01657 -0.06165 -0.03133 0.08876 0.04875 100 2PZ -0.09471 -0.02578 0.02159 0.14604 0.04457 101 3S 0.09616 -0.03868 1.73883 0.19960 2.77290 102 3PX -0.09967 -0.06576 -0.09500 0.03451 -0.15685 103 3PY -0.14950 0.46887 0.90926 -0.24690 1.33760 104 3PZ 0.05840 -0.40555 -0.73900 -0.00257 -1.57783 105 4XX 0.07744 0.02642 0.11222 -0.16659 0.09227 106 4YY 0.01480 0.04525 -0.00462 -0.05734 0.03778 107 4ZZ -0.06978 -0.07139 -0.07814 0.22197 -0.09357 108 4XY -0.00549 -0.02266 -0.00756 -0.00826 0.03853 109 4XZ 0.26769 0.03279 0.04192 -0.06013 -0.01721 110 4YZ 0.08156 0.15567 -0.08675 -0.00486 -0.02842 111 11 C 1S 0.00687 0.00343 0.01850 -0.00105 0.03199 112 2S 0.10146 -0.06230 0.34701 -0.19473 0.35278 113 2PX 0.04377 0.00425 -0.00500 0.00679 -0.02428 114 2PY -0.01654 0.06159 -0.03142 -0.08882 0.04865 115 2PZ -0.09471 -0.02578 -0.02169 0.14607 -0.04444 116 3S 0.09647 -0.04028 -1.73866 0.20178 -2.77262 117 3PX -0.09966 -0.06576 0.09514 0.03441 0.15696 118 3PY 0.14934 -0.46804 0.91000 0.24587 1.33784 119 3PZ 0.05839 -0.40509 0.73962 -0.00383 1.57788 120 4XX 0.07749 0.02630 -0.11218 -0.16651 -0.09244 121 4YY 0.01479 0.04527 0.00459 -0.05730 -0.03785 122 4ZZ -0.06981 -0.07132 0.07815 0.22189 0.09381 123 4XY 0.00547 0.02266 -0.00756 0.00823 0.03855 124 4XZ 0.26772 0.03281 -0.04187 -0.06016 0.01718 125 4YZ -0.08152 -0.15578 -0.08666 0.00488 -0.02845 126 12 C 1S 0.04153 -0.02028 -0.01433 -0.01219 -0.01656 127 2S 0.44317 -0.24547 -0.06318 0.00175 -0.09734 128 2PX 0.03135 0.01713 0.02713 0.10841 0.10220 129 2PY 0.00920 -0.14692 0.01717 0.03576 0.06462 130 2PZ -0.01185 -0.02701 0.05767 -0.15207 0.06521 131 3S -1.80098 0.95507 0.91151 0.32574 0.86811 132 3PX -0.40245 0.06391 0.11586 0.04342 -0.01497 133 3PY -0.13503 1.16123 -0.46206 -0.39690 -0.98244 134 3PZ 0.29723 -0.35077 -0.36612 0.09562 0.25693 135 4XX -0.05407 -0.07277 -0.22717 -0.14724 -0.13668 136 4YY 0.01366 -0.10890 -0.00201 0.07330 0.09036 137 4ZZ 0.06875 0.17037 0.21075 0.04882 0.01969 138 4XY 0.13759 0.09260 -0.06499 0.10254 -0.02220 139 4XZ -0.00779 -0.02692 0.07215 0.07785 0.13424 140 4YZ 0.04764 0.07698 0.08307 -0.16943 -0.11006 141 13 C 1S -0.00830 0.01222 0.00634 -0.00220 -0.04318 142 2S 0.02750 0.17948 0.15675 -0.07631 -0.57843 143 2PX 0.07453 -0.00231 0.08727 -0.02427 -0.05454 144 2PY -0.07518 0.00636 0.02091 -0.00785 -0.01825 145 2PZ 0.04696 0.01317 -0.11054 0.00117 -0.08290 146 3S 0.39985 -0.51852 -0.68734 0.09929 1.48346 147 3PX 0.02575 0.01235 -0.81561 0.01543 -0.18716 148 3PY 0.27931 -0.34414 0.08270 0.11806 -0.26243 149 3PZ -0.05052 0.07683 1.08438 -0.14929 0.40134 150 4XX 0.05383 0.03059 0.00993 -0.04641 -0.02772 151 4YY -0.02080 -0.03187 -0.00569 0.02342 0.01056 152 4ZZ -0.03921 0.01193 -0.01696 0.02677 -0.01550 153 4XY 0.18008 -0.23648 0.05969 0.13373 0.06543 154 4XZ -0.06957 0.15588 -0.05009 -0.07447 -0.06169 155 4YZ 0.05663 -0.00624 -0.18542 -0.01252 -0.02968 156 14 C 1S -0.00830 0.01222 -0.00638 -0.00225 0.04317 157 2S 0.02752 0.17937 -0.15714 -0.07694 0.57834 158 2PX 0.07459 -0.00241 -0.08723 -0.02435 0.05456 159 2PY 0.07516 -0.00634 0.02092 0.00787 -0.01832 160 2PZ 0.04689 0.01330 0.11052 0.00111 0.08292 161 3S 0.39981 -0.51800 0.68868 0.10103 -1.48326 162 3PX 0.02527 0.01331 0.81576 0.01542 0.18712 163 3PY -0.27932 0.34409 0.08203 -0.11771 -0.26251 164 3PZ -0.04980 0.07552 -1.08440 -0.14908 -0.40150 165 4XX 0.05382 0.03056 -0.00990 -0.04646 0.02761 166 4YY -0.02077 -0.03190 0.00569 0.02345 -0.01046 167 4ZZ -0.03925 0.01201 0.01690 0.02676 0.01550 168 4XY -0.18015 0.23659 0.05934 -0.13377 0.06535 169 4XZ -0.06962 0.15599 0.04986 -0.07449 0.06156 170 4YZ -0.05649 0.00591 -0.18545 0.01250 -0.02964 171 15 C 1S 0.04152 -0.02025 0.01440 -0.01221 0.01656 172 2S 0.44316 -0.24535 0.06405 0.00175 0.09740 173 2PX 0.03137 0.01706 -0.02712 0.10857 -0.10218 174 2PY -0.00920 0.14692 0.01698 -0.03580 0.06458 175 2PZ -0.01185 -0.02704 -0.05764 -0.15204 -0.06537 176 3S -1.80049 0.95389 -0.91490 0.32632 -0.86816 177 3PX -0.40212 0.06360 -0.11634 0.04339 0.01501 178 3PY 0.13513 -1.16150 -0.46044 0.39761 -0.98196 179 3PZ 0.29691 -0.35021 0.36682 0.09594 -0.25685 180 4XX -0.05422 -0.07247 0.22722 -0.14736 0.13655 181 4YY 0.01365 -0.10885 0.00216 0.07336 -0.09027 182 4ZZ 0.06889 0.17004 -0.21090 0.04882 -0.01963 183 4XY -0.13752 -0.09264 -0.06492 -0.10256 -0.02220 184 4XZ -0.00772 -0.02699 -0.07210 0.07801 -0.13426 185 4YZ -0.04775 -0.07685 0.08313 0.16955 -0.10988 186 16 H 1S 0.22856 -0.27111 0.00797 0.01384 0.05731 187 2S 0.17444 -0.54564 0.10862 0.14546 0.28214 188 3PX 0.12761 0.03862 -0.06542 0.03248 0.01534 189 3PY -0.00554 0.01110 -0.00086 -0.01327 -0.02714 190 3PZ 0.00803 -0.02595 0.04700 0.01057 -0.04553 191 17 H 1S 0.05435 0.30451 -0.08367 -0.14866 -0.23984 192 2S -0.09393 0.18722 -0.23381 -0.06785 -0.50155 193 3PX 0.12790 0.03401 -0.02202 -0.05117 0.02896 194 3PY 0.02301 0.00316 -0.06403 -0.03226 -0.04197 195 3PZ 0.00336 0.05860 0.02982 -0.00397 -0.02252 196 18 H 1S 0.05437 0.30453 0.08336 -0.14886 0.23969 197 2S -0.09392 0.18735 0.23346 -0.06825 0.50145 198 3PX 0.12788 0.03399 0.02203 -0.05114 -0.02899 199 3PY -0.02298 -0.00324 -0.06406 0.03230 -0.04194 200 3PZ 0.00339 0.05855 -0.02989 -0.00399 0.02251 201 19 H 1S 0.22857 -0.27109 -0.00735 0.01387 -0.05725 202 2S 0.17447 -0.54568 -0.10769 0.14568 -0.28194 203 3PX 0.12756 0.03868 0.06540 0.03252 -0.01534 204 3PY 0.00553 -0.01110 -0.00084 0.01330 -0.02713 205 3PZ 0.00810 -0.02604 -0.04696 0.01051 0.04553 206 20 H 1S -0.03506 0.03186 0.19180 0.02606 0.22668 207 2S -0.09055 0.11404 0.35155 -0.00080 0.27277 208 3PX 0.01799 0.00706 -0.00563 0.02730 -0.03692 209 3PY -0.00782 -0.03830 -0.11730 -0.00968 -0.05439 210 3PZ 0.02185 -0.03367 -0.10569 0.04031 -0.08053 211 21 H 1S -0.00518 0.09272 -0.24803 -0.07972 0.07502 212 2S -0.07995 0.09120 -0.37493 -0.05090 -0.03381 213 3PX 0.03305 -0.12423 0.08448 0.05989 0.02224 214 3PY -0.03053 0.03332 0.12885 0.01037 0.00927 215 3PZ -0.01015 -0.00612 -0.07624 -0.00575 -0.00901 216 22 H 1S -0.03492 0.03161 -0.19193 0.02624 -0.22668 217 2S -0.09031 0.11362 -0.35178 -0.00059 -0.27278 218 3PX 0.01800 0.00703 0.00563 0.02726 0.03695 219 3PY 0.00792 0.03808 -0.11734 0.00969 -0.05438 220 3PZ 0.02179 -0.03355 0.10574 0.04025 0.08056 221 23 H 1S -0.00533 0.09300 0.24786 -0.07960 -0.07511 222 2S -0.08015 0.09164 0.37479 -0.05085 0.03375 223 3PX 0.03310 -0.12431 -0.08432 0.05991 -0.02218 224 3PY 0.03043 -0.03308 0.12892 -0.01034 0.00928 225 3PZ -0.01020 -0.00601 0.07625 -0.00573 0.00902 131 132 133 134 135 V V V V V Eigenvalues -- 1.71444 1.74741 1.77000 1.77654 1.79034 1 1 C 1S 0.01962 -0.00412 0.04946 0.01395 0.02222 2 2S 0.29496 -0.03064 0.53335 0.10386 0.10879 3 2PX -0.02301 -0.00192 0.00291 0.08198 0.16330 4 2PY -0.04421 0.12000 -0.04175 0.07666 -0.00132 5 2PZ 0.06138 -0.06868 -0.10833 0.03133 -0.00447 6 3S -0.73944 -0.34539 -2.58963 -0.46993 -0.33599 7 3PX 0.30248 0.27091 -0.16653 -1.35843 0.01829 8 3PY 0.17641 -0.02471 -0.54091 -0.49850 0.07001 9 3PZ -0.11344 -0.01835 0.31626 -0.22994 -0.06642 10 4XX -0.04452 0.11388 -0.00467 -0.06857 0.02797 11 4YY 0.11540 -0.22256 -0.02477 0.01830 0.07186 12 4ZZ -0.05867 0.07762 0.03285 0.05454 -0.07283 13 4XY -0.17322 0.28020 0.05659 -0.08054 -0.10831 14 4XZ 0.03813 0.09537 -0.11619 -0.21370 -0.12416 15 4YZ -0.06350 -0.03354 0.13473 -0.15360 -0.11460 16 2 O 1S 0.00806 0.02540 -0.01676 -0.03155 0.03069 17 2S 0.08057 0.28226 -0.14834 -0.27936 0.53296 18 2PX 0.01884 0.14834 -0.03481 -0.11720 -0.03471 19 2PY 0.00926 0.06265 -0.04861 0.03977 0.03151 20 2PZ -0.00060 0.00129 0.01536 0.05097 0.02523 21 3S -0.36966 -1.04902 0.66425 1.29513 -1.66118 22 3PX -0.02217 -0.48875 -0.18682 -0.02873 0.03158 23 3PY -0.17189 -0.46173 0.18615 0.20529 -0.48701 24 3PZ -0.00036 -0.14615 -0.17882 -0.16813 -0.15899 25 4XX 0.05084 0.12279 -0.13975 -0.11392 0.18439 26 4YY 0.07425 0.06300 0.02053 -0.25773 0.26664 27 4ZZ -0.07025 0.02312 0.00306 0.13972 -0.10606 28 4XY 0.00645 -0.03960 -0.04058 0.17267 -0.05121 29 4XZ -0.00284 0.01928 -0.07438 0.10576 0.02482 30 4YZ -0.06286 0.17123 -0.08957 -0.12245 -0.02619 31 3 C 1S -0.01570 -0.02899 0.00000 -0.00001 -0.04980 32 2S -0.26601 -0.26831 0.00004 -0.00010 -0.67786 33 2PX 0.06181 -0.11913 0.00001 0.00003 0.04314 34 2PY -0.00003 0.00002 -0.01598 0.11224 -0.00001 35 2PZ 0.00040 -0.11586 0.00001 0.00001 -0.00637 36 3S 0.77464 1.90005 -0.00019 0.00029 2.46920 37 3PX -0.39945 0.17490 0.00000 -0.00018 -0.79847 38 3PY -0.00007 0.00004 -0.02217 0.21149 -0.00001 39 3PZ -0.02107 -0.32557 0.00002 -0.00001 -0.33758 40 4XX 0.07366 -0.08323 0.00000 0.00004 0.21250 41 4YY -0.10953 0.25891 -0.00001 -0.00004 -0.15477 42 4ZZ 0.04295 -0.15485 0.00001 0.00001 -0.03891 43 4XY -0.00003 0.00003 0.00258 0.04287 -0.00001 44 4XZ 0.13218 -0.14676 0.00001 0.00006 0.20580 45 4YZ 0.00004 -0.00002 -0.01480 -0.13967 0.00001 46 4 C 1S 0.01961 -0.00414 -0.04947 -0.01393 0.02222 47 2S 0.29481 -0.03065 -0.53343 -0.10370 0.10896 48 2PX -0.02297 -0.00199 -0.00290 -0.08194 0.16326 49 2PY 0.04416 -0.11997 -0.04174 0.07674 0.00130 50 2PZ 0.06137 -0.06864 0.10834 -0.03129 -0.00442 51 3S -0.73910 -0.34504 2.58993 0.46940 -0.33639 52 3PX 0.30256 0.27120 0.16637 1.35852 0.01798 53 3PY -0.17628 0.02446 -0.54085 -0.49874 -0.06993 54 3PZ -0.11348 -0.01842 -0.31627 0.22984 -0.06663 55 4XX -0.04454 0.11389 0.00467 0.06851 0.02793 56 4YY 0.11538 -0.22256 0.02477 -0.01811 0.07186 57 4ZZ -0.05862 0.07758 -0.03284 -0.05462 -0.07282 58 4XY 0.17333 -0.28023 0.05660 -0.08043 0.10834 59 4XZ 0.03815 0.09542 0.11616 0.21365 -0.12418 60 4YZ 0.06360 0.03346 0.13474 -0.15357 0.11463 61 5 H 1S -0.10800 -0.00162 0.00000 -0.00005 -0.23582 62 2S -0.14085 -0.19574 0.00003 -0.00003 -0.19969 63 3PX -0.04136 0.00095 0.00000 -0.00002 -0.08832 64 3PY 0.00002 -0.00002 -0.02550 -0.04559 0.00001 65 3PZ -0.01558 0.01866 0.00000 -0.00001 -0.00663 66 6 H 1S -0.01721 -0.26306 0.00003 -0.00001 -0.21797 67 2S 0.06189 -0.34406 0.00002 0.00004 -0.02883 68 3PX 0.01971 -0.04175 0.00000 0.00001 -0.01427 69 3PY -0.00004 0.00003 -0.03944 0.12263 -0.00001 70 3PZ 0.08941 -0.12137 0.00000 0.00005 0.11692 71 7 O 1S 0.00806 0.02541 0.01676 0.03155 0.03068 72 2S 0.08064 0.28227 0.14828 0.27947 0.53282 73 2PX 0.01880 0.14840 0.03477 0.11716 -0.03472 74 2PY -0.00929 -0.06264 -0.04860 0.03976 -0.03151 75 2PZ -0.00063 0.00128 -0.01535 -0.05096 0.02525 76 3S -0.36984 -1.04920 -0.66404 -1.29544 -1.66067 77 3PX -0.02193 -0.48883 0.18691 0.02878 0.03149 78 3PY 0.17187 0.46181 0.18604 0.20541 0.48694 79 3PZ -0.00024 -0.14607 0.17885 0.16810 -0.15900 80 4XX 0.05094 0.12278 0.13971 0.11395 0.18432 81 4YY 0.07414 0.06308 -0.02053 0.25781 0.26657 82 4ZZ -0.07022 0.02307 -0.00306 -0.13977 -0.10602 83 4XY -0.00649 0.03962 -0.04060 0.17266 0.05116 84 4XZ -0.00281 0.01928 0.07439 -0.10575 0.02485 85 4YZ 0.06280 -0.17122 -0.08954 -0.12236 0.02630 86 8 H 1S 0.13590 -0.01172 -0.20928 -0.01626 0.13034 87 2S 0.02709 0.02376 -0.38099 0.14520 -0.04110 88 3PX 0.04102 -0.09885 -0.04689 0.09669 0.09254 89 3PY 0.02285 -0.06145 -0.11594 0.06866 0.01508 90 3PZ -0.00774 0.00249 -0.05690 0.04774 -0.04881 91 9 H 1S 0.13594 -0.01169 0.20927 0.01637 0.13033 92 2S 0.02718 0.02380 0.38096 -0.14518 -0.04105 93 3PX 0.04101 -0.09884 0.04689 -0.09664 0.09258 94 3PY -0.02290 0.06148 -0.11596 0.06864 -0.01507 95 3PZ -0.00772 0.00248 0.05688 -0.04775 -0.04882 96 10 C 1S 0.00081 -0.00206 0.01920 -0.01032 0.00249 97 2S 0.15845 0.10161 0.19183 0.01376 0.08755 98 2PX -0.00903 -0.00528 0.02184 -0.01435 0.04845 99 2PY -0.08632 -0.03360 -0.06505 -0.04194 -0.06152 100 2PZ -0.05138 -0.03669 -0.04356 -0.10351 -0.00712 101 3S -0.33955 -0.01906 -1.89495 0.43038 -0.32662 102 3PX 0.07367 0.01659 -0.15939 -0.00216 -0.09711 103 3PY 0.19999 -0.19200 -0.87437 0.30407 0.22655 104 3PZ 0.13395 0.35475 1.23117 0.14499 0.12045 105 4XX 0.06044 -0.02087 -0.05446 0.05359 -0.04880 106 4YY 0.09112 0.08828 -0.05750 -0.01552 0.11032 107 4ZZ -0.17460 -0.10163 0.06263 -0.04068 -0.10294 108 4XY 0.00176 -0.02338 -0.01611 0.00075 -0.05527 109 4XZ -0.12385 -0.00536 0.15238 0.03865 0.01721 110 4YZ -0.10902 -0.16904 -0.00829 -0.06387 -0.11483 111 11 C 1S 0.00082 -0.00206 -0.01920 0.01032 0.00248 112 2S 0.15860 0.10147 -0.19184 -0.01375 0.08748 113 2PX -0.00904 -0.00526 -0.02185 0.01436 0.04846 114 2PY 0.08634 0.03357 -0.06507 -0.04194 0.06151 115 2PZ -0.05142 -0.03664 0.04356 0.10352 -0.00713 116 3S -0.34038 -0.01811 1.89496 -0.43045 -0.32586 117 3PX 0.07370 0.01658 0.15933 0.00215 -0.09717 118 3PY -0.19962 0.19161 -0.87432 0.30401 -0.22696 119 3PZ 0.13442 0.35415 -1.23125 -0.14502 0.12013 120 4XX 0.06044 -0.02086 0.05447 -0.05359 -0.04877 121 4YY 0.09111 0.08829 0.05748 0.01553 0.11030 122 4ZZ -0.17459 -0.10163 -0.06260 0.04066 -0.10295 123 4XY -0.00174 0.02339 -0.01609 0.00075 0.05529 124 4XZ -0.12383 -0.00538 -0.15238 -0.03866 0.01724 125 4YZ 0.10904 0.16904 -0.00833 -0.06388 0.11486 126 12 C 1S -0.02093 -0.00542 0.00144 -0.02654 -0.03457 127 2S -0.26764 -0.11173 -0.04857 -0.29739 -0.11448 128 2PX 0.21009 -0.02098 0.01662 0.09110 -0.13985 129 2PY -0.01456 0.08429 -0.04273 0.04840 -0.10901 130 2PZ 0.15665 0.17805 -0.01465 0.01115 0.05488 131 3S 1.04913 0.48440 -0.30370 0.96467 0.94546 132 3PX -0.14495 0.09818 -0.70781 -0.11094 0.24952 133 3PY -0.03490 -0.68849 0.76293 -0.36613 0.25654 134 3PZ -0.32608 -0.39292 -0.46407 -0.48896 -0.09631 135 4XX 0.09467 -0.00254 -0.00943 -0.20567 -0.02511 136 4YY -0.02100 0.04355 -0.02433 -0.03121 0.02599 137 4ZZ -0.06549 -0.02225 0.05194 0.21164 -0.03204 138 4XY 0.19780 -0.01799 0.13908 0.12329 -0.09973 139 4XZ 0.13272 -0.06491 0.10150 0.04732 -0.13511 140 4YZ 0.18411 0.17742 0.18112 0.05397 0.08247 141 13 C 1S 0.00153 -0.00374 0.08188 -0.01512 0.01314 142 2S -0.05353 0.00092 0.80568 -0.30613 -0.06815 143 2PX -0.18300 -0.02769 -0.00771 -0.11517 0.02467 144 2PY -0.16722 -0.05373 0.05573 0.01776 0.14939 145 2PZ -0.08857 -0.02256 -0.05127 -0.01011 0.02224 146 3S -0.24561 -0.10448 -2.93035 0.42972 -0.18768 147 3PX 0.10864 -0.19545 -0.07197 0.10937 -0.11452 148 3PY 0.08013 0.16992 0.15073 -0.33799 -0.28591 149 3PZ 0.08204 0.06863 0.24894 -0.19927 -0.00357 150 4XX 0.20239 -0.05132 0.17253 -0.03730 -0.16147 151 4YY -0.26577 -0.05180 -0.04860 -0.02002 0.28069 152 4ZZ 0.06121 0.09357 -0.06125 0.05049 -0.09126 153 4XY 0.10284 0.08491 -0.14856 -0.11015 -0.10455 154 4XZ 0.14514 -0.05645 0.18019 0.02039 -0.08003 155 4YZ 0.09322 0.15109 -0.09962 0.13848 0.00213 156 14 C 1S 0.00154 -0.00376 -0.08188 0.01513 0.01314 157 2S -0.05345 0.00079 -0.80566 0.30610 -0.06820 158 2PX -0.18297 -0.02766 0.00774 0.11514 0.02465 159 2PY 0.16723 0.05375 0.05570 0.01775 -0.14940 160 2PZ -0.08853 -0.02256 0.05128 0.01011 0.02222 161 3S -0.24576 -0.10394 2.93039 -0.42979 -0.18774 162 3PX 0.10874 -0.19559 0.07201 -0.10934 -0.11465 163 3PY -0.08017 -0.16996 0.15076 -0.33793 0.28596 164 3PZ 0.08180 0.06876 -0.24894 0.19923 -0.00348 165 4XX 0.20236 -0.05135 -0.17256 0.03732 -0.16149 166 4YY -0.26575 -0.05176 0.04865 0.02003 0.28067 167 4ZZ 0.06124 0.09355 0.06122 -0.05050 -0.09124 168 4XY -0.10285 -0.08498 -0.14850 -0.11015 0.10463 169 4XZ 0.14516 -0.05654 -0.18021 -0.02037 -0.08006 170 4YZ -0.09331 -0.15103 -0.09957 0.13851 -0.00211 171 15 C 1S -0.02093 -0.00542 -0.00143 0.02653 -0.03458 172 2S -0.26760 -0.11176 0.04860 0.29730 -0.11466 173 2PX 0.21009 -0.02104 -0.01665 -0.09105 -0.13989 174 2PY 0.01456 -0.08432 -0.04272 0.04844 0.10896 175 2PZ 0.15662 0.17807 0.01461 -0.01116 0.05493 176 3S 1.04882 0.48453 0.30338 -0.96416 0.94594 177 3PX -0.14497 0.09841 0.70780 0.11098 0.24946 178 3PY 0.03467 0.68881 0.76275 -0.36633 -0.25611 179 3PZ -0.32611 -0.39263 0.46425 0.48885 -0.09645 180 4XX 0.09465 -0.00250 0.00946 0.20571 -0.02517 181 4YY -0.02099 0.04360 0.02429 0.03119 0.02600 182 4ZZ -0.06549 -0.02232 -0.05192 -0.21165 -0.03197 183 4XY -0.19785 0.01808 0.13911 0.12325 0.09977 184 4XZ 0.13267 -0.06497 -0.10149 -0.04731 -0.13515 185 4YZ -0.18411 -0.17738 0.18118 0.05402 -0.08249 186 16 H 1S -0.09161 0.07630 -0.13205 0.00651 -0.16533 187 2S -0.08466 0.23523 -0.23337 0.06228 -0.17583 188 3PX 0.03792 0.01510 -0.06013 0.05503 0.02446 189 3PY -0.00160 -0.01013 0.00100 -0.00039 -0.00915 190 3PZ 0.03346 0.07397 0.02325 -0.00527 0.03086 191 17 H 1S 0.01462 -0.18680 0.20247 0.04236 -0.02458 192 2S 0.07885 -0.09769 0.38428 0.03257 0.07489 193 3PX -0.07049 0.00348 -0.06390 -0.04113 0.00482 194 3PY 0.02303 0.01944 0.02745 -0.03952 0.03141 195 3PZ -0.02056 -0.06218 0.03782 0.03835 -0.05409 196 18 H 1S 0.01468 -0.18688 -0.20243 -0.04233 -0.02461 197 2S 0.07900 -0.09786 -0.38428 -0.03254 0.07478 198 3PX -0.07051 0.00350 0.06391 0.04111 0.00481 199 3PY -0.02303 -0.01944 0.02745 -0.03953 -0.03139 200 3PZ -0.02055 -0.06220 -0.03780 -0.03835 -0.05409 201 19 H 1S -0.09163 0.07633 0.13207 -0.00658 -0.16529 202 2S -0.08473 0.23532 0.23335 -0.06238 -0.17573 203 3PX 0.03794 0.01509 0.06013 -0.05502 0.02445 204 3PY 0.00159 0.01013 0.00100 -0.00039 0.00915 205 3PZ 0.03346 0.07397 -0.02328 0.00525 0.03086 206 20 H 1S 0.00548 -0.08355 -0.27304 0.05306 0.01792 207 2S 0.05807 -0.04955 -0.20481 -0.09505 0.01111 208 3PX -0.00777 0.05810 0.03226 -0.11150 0.01371 209 3PY 0.03654 0.01381 0.05170 0.14358 -0.03799 210 3PZ 0.01716 0.08163 0.03166 -0.03063 0.00141 211 21 H 1S 0.01821 0.00908 -0.34666 0.08202 0.07670 212 2S 0.06214 0.01589 -0.37883 0.03265 0.01523 213 3PX -0.01243 0.02756 0.14813 0.06580 0.03094 214 3PY 0.04616 0.00767 0.08620 -0.14159 -0.06170 215 3PZ -0.02396 -0.00239 -0.01922 0.06912 0.00103 216 22 H 1S 0.00542 -0.08346 0.27304 -0.05303 0.01799 217 2S 0.05798 -0.04943 0.20480 0.09509 0.01113 218 3PX -0.00778 0.05813 -0.03227 0.11149 0.01367 219 3PY -0.03661 -0.01374 0.05170 0.14356 0.03797 220 3PZ 0.01718 0.08162 -0.03167 0.03061 0.00138 221 23 H 1S 0.01823 0.00912 0.34665 -0.08202 0.07670 222 2S 0.06222 0.01591 0.37884 -0.03264 0.01518 223 3PX -0.01243 0.02751 -0.14813 -0.06580 0.03097 224 3PY -0.04610 -0.00773 0.08621 -0.14159 0.06171 225 3PZ -0.02394 -0.00242 0.01923 -0.06913 0.00102 136 137 138 139 140 V V V V V Eigenvalues -- 1.83585 1.86627 1.87974 1.89613 1.89944 1 1 C 1S 0.00257 0.04482 -0.00805 -0.01491 -0.00493 2 2S 0.43858 0.56260 0.13317 0.25708 0.30496 3 2PX -0.03749 0.01069 -0.17339 -0.02487 -0.19532 4 2PY 0.21391 -0.01936 0.09005 0.20151 -0.01449 5 2PZ 0.07100 -0.06281 0.02560 0.04553 0.10655 6 3S -0.62124 -1.95383 0.06899 0.26054 -0.50022 7 3PX 0.29520 -0.36563 0.20474 -0.15268 0.28450 8 3PY -0.27877 0.45127 -0.14432 -0.47509 -0.23655 9 3PZ -0.31692 0.75319 -0.01539 -0.10749 -0.16463 10 4XX 0.20272 0.03965 0.06241 0.14200 -0.06321 11 4YY -0.25683 -0.02519 -0.15382 -0.30461 0.02050 12 4ZZ 0.00790 -0.01628 0.04338 0.07816 -0.01279 13 4XY -0.15342 -0.23333 -0.10069 -0.10001 0.02230 14 4XZ 0.18717 -0.18931 0.13846 -0.06688 0.14946 15 4YZ -0.10388 0.10107 0.07767 -0.04696 0.04118 16 2 O 1S 0.01556 -0.01520 0.00625 0.02062 -0.00844 17 2S -0.14190 -0.24775 -0.07733 0.24445 -0.16568 18 2PX 0.15883 0.00250 0.10039 0.06288 0.07785 19 2PY -0.03643 0.05159 -0.06350 -0.04017 -0.01006 20 2PZ 0.06197 0.06265 -0.03269 0.01459 -0.00103 21 3S 0.09555 0.84377 -0.04098 -0.93689 0.36747 22 3PX -0.09175 -0.26529 -0.13746 -0.10368 -0.14496 23 3PY 0.05490 -0.06138 0.06597 -0.16144 0.11069 24 3PZ -0.00628 -0.32777 0.12201 -0.03571 0.07987 25 4XX 0.16837 -0.01758 -0.03976 -0.01800 -0.10452 26 4YY -0.03938 -0.23748 -0.01295 0.15237 -0.01292 27 4ZZ -0.14051 0.08449 0.01938 0.01627 0.02892 28 4XY 0.00456 0.20662 -0.13402 -0.20384 0.00778 29 4XZ -0.09514 0.00387 0.12965 0.17471 -0.00737 30 4YZ -0.08522 -0.00593 0.07253 0.01014 -0.16610 31 3 C 1S -0.00961 0.00000 -0.00069 -0.03737 -0.00003 32 2S 0.07113 0.00000 -0.07960 -0.41755 -0.00030 33 2PX -0.04254 -0.00002 0.03813 0.00866 -0.00003 34 2PY 0.00001 0.05156 0.00002 0.00000 -0.01575 35 2PZ -0.01574 0.00001 -0.00837 -0.00882 -0.00001 36 3S -0.03510 0.00005 0.06333 1.49602 0.00122 37 3PX -0.15257 -0.00006 0.14476 -0.33979 -0.00034 38 3PY 0.00000 -0.12163 0.00000 -0.00010 0.14597 39 3PZ 0.11878 0.00003 -0.18922 -0.44568 -0.00024 40 4XX 0.00001 -0.00001 0.03490 0.13358 0.00010 41 4YY -0.11019 -0.00004 0.09506 -0.05320 -0.00011 42 4ZZ 0.09502 0.00004 -0.10474 -0.06401 0.00001 43 4XY 0.00000 0.09117 -0.00002 0.00008 -0.12704 44 4XZ 0.04930 0.00001 0.00695 0.15759 0.00011 45 4YZ -0.00001 -0.00826 0.00001 0.00004 -0.04444 46 4 C 1S 0.00256 -0.04482 -0.00808 -0.01490 0.00490 47 2S 0.43838 -0.56277 0.13229 0.25772 -0.30470 48 2PX -0.03745 -0.01055 -0.17316 -0.02519 0.19549 49 2PY -0.21392 -0.01933 -0.09008 -0.20151 -0.01478 50 2PZ 0.07096 0.06279 0.02550 0.04570 -0.10651 51 3S -0.62088 1.95425 0.07106 0.25936 0.50079 52 3PX 0.29542 0.36535 0.20491 -0.15229 -0.28506 53 3PY 0.27879 0.45146 0.14471 0.47580 -0.23590 54 3PZ -0.31691 -0.75308 -0.01577 -0.10775 0.16443 55 4XX 0.20275 -0.03969 0.06245 0.14188 0.06338 56 4YY -0.25686 0.02526 -0.15383 -0.30460 -0.02098 57 4ZZ 0.00793 0.01628 0.04345 0.07817 0.01294 58 4XY 0.15337 -0.23347 0.10047 0.09995 0.02240 59 4XZ 0.18722 0.18915 0.13848 -0.06664 -0.14974 60 4YZ 0.10388 0.10118 -0.07748 0.04692 0.04125 61 5 H 1S -0.14386 -0.00006 0.17132 -0.02716 -0.00013 62 2S 0.03970 0.00001 -0.04226 -0.05540 -0.00003 63 3PX -0.03566 -0.00001 0.04312 0.03572 -0.00001 64 3PY 0.00000 -0.02409 0.00001 0.00005 -0.03273 65 3PZ -0.04840 -0.00002 0.04579 0.02548 -0.00001 66 6 H 1S 0.07706 0.00002 -0.09399 -0.19416 -0.00012 67 2S 0.05825 0.00000 -0.03729 -0.07004 -0.00004 68 3PX 0.04151 0.00001 -0.03040 -0.05494 -0.00003 69 3PY 0.00000 0.10251 0.00001 0.00001 -0.04654 70 3PZ 0.09868 0.00001 -0.06639 -0.03658 0.00000 71 7 O 1S 0.01557 0.01520 0.00627 0.02061 0.00847 72 2S -0.14182 0.24786 -0.07690 0.24411 0.16621 73 2PX 0.15884 -0.00259 0.10030 0.06299 -0.07786 74 2PY 0.03642 0.05156 0.06354 0.04021 -0.01005 75 2PZ 0.06196 -0.06263 -0.03275 0.01458 0.00110 76 3S 0.09522 -0.84390 -0.04221 -0.93612 -0.36907 77 3PX -0.09168 0.26543 -0.13700 -0.10392 0.14498 78 3PY -0.05487 -0.06138 -0.06595 0.16119 0.11101 79 3PZ -0.00622 0.32770 0.12225 -0.03555 -0.08006 80 4XX 0.16842 0.01759 -0.03960 -0.01815 0.10456 81 4YY -0.03936 0.23752 -0.01270 0.15234 0.01322 82 4ZZ -0.14052 -0.08449 0.01923 0.01627 -0.02893 83 4XY -0.00452 0.20656 0.13420 0.20377 0.00800 84 4XZ -0.09516 -0.00392 0.12961 0.17466 0.00750 85 4YZ 0.08519 -0.00585 -0.07268 -0.00983 -0.16601 86 8 H 1S 0.02652 -0.39616 -0.07465 -0.06570 0.02513 87 2S -0.08173 -0.52318 0.01380 -0.11434 -0.00177 88 3PX 0.00305 -0.05640 -0.03146 0.06959 0.08869 89 3PY -0.04670 -0.06067 0.00236 -0.06022 -0.08321 90 3PZ -0.02728 0.00742 0.05291 -0.01572 -0.08389 91 9 H 1S 0.02656 0.39619 -0.07433 -0.06568 -0.02526 92 2S -0.08166 0.52311 0.01425 -0.11431 0.00155 93 3PX 0.00304 0.05644 -0.03152 0.06973 -0.08854 94 3PY 0.04668 -0.06067 -0.00254 0.06033 -0.08308 95 3PZ -0.02726 -0.00747 0.05300 -0.01584 0.08383 96 10 C 1S -0.00499 -0.01176 0.00235 -0.00345 0.00108 97 2S -0.26544 0.12119 0.10106 0.04084 0.13627 98 2PX 0.01754 0.01086 -0.03561 0.02298 -0.01325 99 2PY -0.00145 0.09127 0.01071 0.07184 -0.02389 100 2PZ 0.16107 -0.05952 -0.05077 0.00799 -0.08081 101 3S 0.19787 0.88855 -0.08475 -0.14070 -0.38086 102 3PX -0.02477 -0.25909 0.09268 0.01176 -0.04646 103 3PY 0.07089 0.20547 0.01425 -0.08936 -0.23249 104 3PZ -0.42655 -0.54900 0.14210 0.03862 0.35885 105 4XX 0.00772 0.02499 0.03507 -0.07920 0.02608 106 4YY -0.05944 0.08332 -0.00785 -0.09510 -0.02128 107 4ZZ 0.09059 -0.08272 -0.03568 0.16101 -0.02438 108 4XY 0.04291 -0.02989 0.08805 -0.05488 -0.13818 109 4XZ 0.00789 0.13485 0.00955 -0.05250 0.04297 110 4YZ 0.11433 0.05739 -0.11553 0.01392 -0.02103 111 11 C 1S -0.00499 0.01176 0.00236 -0.00346 -0.00109 112 2S -0.26538 -0.12122 0.10103 0.04114 -0.13625 113 2PX 0.01754 -0.01082 -0.03562 0.02295 0.01331 114 2PY 0.00143 0.09126 -0.01070 -0.07188 -0.02395 115 2PZ 0.16106 0.05954 -0.05070 0.00781 0.08084 116 3S 0.19737 -0.88860 -0.08586 -0.14085 0.38055 117 3PX -0.02476 0.25908 0.09295 0.01163 0.04636 118 3PY -0.07059 0.20548 -0.01382 0.08976 -0.23258 119 3PZ -0.42634 0.54901 0.14257 0.03892 -0.35885 120 4XX 0.00773 -0.02502 0.03505 -0.07909 -0.02629 121 4YY -0.05943 -0.08332 -0.00787 -0.09510 0.02123 122 4ZZ 0.09057 0.08275 -0.03565 0.16088 0.02457 123 4XY -0.04293 -0.02977 -0.08819 0.05513 -0.13799 124 4XZ 0.00789 -0.13492 0.00939 -0.05243 -0.04306 125 4YZ -0.11434 0.05732 0.11553 -0.01393 -0.02099 126 12 C 1S -0.01209 -0.00349 -0.00593 0.01531 -0.02158 127 2S -0.22473 0.04075 0.11099 -0.14680 -0.23559 128 2PX 0.04491 -0.02669 0.13581 -0.06687 -0.27948 129 2PY 0.06363 0.03963 -0.07979 0.02896 0.01076 130 2PZ -0.07998 -0.08691 0.03121 -0.07563 -0.04040 131 3S 0.64183 0.21236 -0.00979 -0.10994 0.55132 132 3PX -0.05968 -0.20939 -0.19515 -0.01301 0.17526 133 3PY -0.25874 -0.86255 0.27371 -0.08469 0.02178 134 3PZ -0.30590 0.80533 0.09945 0.44652 -0.16491 135 4XX -0.23553 0.11011 0.14005 0.09246 -0.16602 136 4YY -0.00508 -0.03408 0.00497 0.00451 0.02308 137 4ZZ 0.24201 -0.09569 -0.16166 -0.07186 0.13301 138 4XY -0.02652 -0.01858 -0.02528 0.00050 -0.15704 139 4XZ 0.10166 -0.02798 0.19835 -0.07316 -0.31092 140 4YZ 0.12765 -0.24194 -0.07258 -0.14493 0.04778 141 13 C 1S 0.01272 0.00022 0.01395 -0.02032 0.00271 142 2S 0.17127 0.03751 -0.40556 0.13027 0.43494 143 2PX 0.00530 0.01547 -0.10198 0.02974 0.16233 144 2PY 0.01468 -0.01771 0.20934 -0.13116 0.04851 145 2PZ 0.03869 -0.05012 -0.05676 0.01120 0.07623 146 3S -0.57851 -0.33268 0.12545 0.20337 -0.92782 147 3PX -0.15818 -0.04990 0.33979 0.08554 -0.60540 148 3PY -0.08785 0.35467 -0.42897 0.24247 0.04219 149 3PZ -0.18421 -0.12377 0.06679 -0.14244 -0.07595 150 4XX -0.11865 -0.01096 -0.00816 0.04247 -0.18718 151 4YY 0.09299 0.00407 0.32059 -0.27046 0.00494 152 4ZZ 0.02589 -0.00716 -0.22929 0.14905 0.11155 153 4XY 0.05425 0.10559 0.04975 -0.00355 -0.13920 154 4XZ -0.00081 -0.10888 0.20250 -0.01543 -0.19851 155 4YZ 0.07126 -0.12072 -0.06888 -0.18959 -0.05556 156 14 C 1S 0.01272 -0.00023 0.01395 -0.02031 -0.00276 157 2S 0.17122 -0.03722 -0.40590 0.13108 -0.43427 158 2PX 0.00530 -0.01539 -0.10213 0.03002 -0.16213 159 2PY -0.01468 -0.01754 -0.20931 0.13104 0.04894 160 2PZ 0.03870 0.05014 -0.05677 0.01132 -0.07613 161 3S -0.57819 0.33266 0.12653 0.20143 0.92806 162 3PX -0.15808 0.04966 0.34050 0.08449 0.60516 163 3PY 0.08795 0.35427 0.42940 -0.24239 0.04140 164 3PZ -0.18420 0.12372 0.06682 -0.14266 0.07566 165 4XX -0.11863 0.01099 -0.00797 0.04217 0.18719 166 4YY 0.09300 -0.00434 0.32059 -0.27046 -0.00569 167 4ZZ 0.02587 0.00734 -0.22940 0.14922 -0.11106 168 4XY -0.05423 0.10560 -0.04975 0.00383 -0.13902 169 4XZ -0.00078 0.10870 0.20278 -0.01573 0.19822 170 4YZ -0.07125 -0.12075 0.06879 0.18975 -0.05526 171 15 C 1S -0.01209 0.00351 -0.00591 0.01525 0.02158 172 2S -0.22467 -0.04082 0.11115 -0.14756 0.23538 173 2PX 0.04493 0.02654 0.13612 -0.06733 0.27918 174 2PY -0.06361 0.03956 0.07984 -0.02904 0.01077 175 2PZ -0.08002 0.08691 0.03124 -0.07574 0.04028 176 3S 0.64147 -0.21265 -0.01047 -0.10798 -0.55127 177 3PX -0.05965 0.20933 -0.19518 -0.01279 -0.17498 178 3PY 0.25841 -0.86215 -0.27481 0.08486 0.02176 179 3PZ -0.30580 -0.80522 0.09912 0.44645 0.16565 180 4XX -0.23555 -0.11018 0.14008 0.09214 0.16598 181 4YY -0.00504 0.03410 0.00505 0.00466 -0.02302 182 4ZZ 0.24197 0.09577 -0.16176 -0.07169 -0.13306 183 4XY 0.02650 -0.01859 0.02505 -0.00026 -0.15704 184 4XZ 0.10170 0.02778 0.19866 -0.07369 0.31054 185 4YZ -0.12766 -0.24199 0.07254 0.14500 0.04791 186 16 H 1S -0.02200 0.22074 -0.05854 0.04732 -0.09107 187 2S 0.04630 0.24700 -0.09113 -0.08360 -0.04760 188 3PX 0.02726 -0.05697 0.01100 0.02541 -0.02674 189 3PY -0.00622 0.01498 -0.00693 -0.02157 -0.01317 190 3PZ 0.06447 0.02401 -0.03751 -0.08720 -0.01638 191 17 H 1S 0.09673 -0.10627 -0.06348 -0.05131 0.06157 192 2S 0.16513 -0.13099 -0.03134 -0.01115 0.12362 193 3PX -0.02518 -0.08989 -0.04626 -0.03004 -0.09714 194 3PY -0.04647 -0.01238 0.00470 -0.06887 -0.03441 195 3PZ 0.08645 -0.02669 -0.04135 0.01868 0.04466 196 18 H 1S 0.09675 0.10630 -0.06344 -0.05128 -0.06164 197 2S 0.16521 0.13098 -0.03119 -0.01097 -0.12354 198 3PX -0.02518 0.08992 -0.04611 -0.03022 0.09715 199 3PY 0.04647 -0.01239 -0.00470 0.06898 -0.03432 200 3PZ 0.08646 0.02671 -0.04135 0.01876 -0.04467 201 19 H 1S -0.02206 -0.22062 -0.05880 0.04702 0.09104 202 2S 0.04622 -0.24689 -0.09139 -0.08362 0.04739 203 3PX 0.02727 0.05698 0.01107 0.02534 0.02678 204 3PY 0.00622 0.01497 0.00696 0.02163 -0.01310 205 3PZ 0.06448 -0.02398 -0.03757 -0.08728 0.01625 206 20 H 1S 0.07559 -0.03138 0.23748 -0.00083 0.09936 207 2S 0.08319 0.07260 0.01330 0.00680 -0.03364 208 3PX 0.07261 0.05742 -0.11456 -0.06068 -0.08354 209 3PY -0.08901 -0.12933 -0.06245 0.05526 0.03225 210 3PZ 0.06605 -0.00273 -0.03765 -0.07608 -0.03116 211 21 H 1S 0.04039 0.08780 0.11806 -0.24351 0.02878 212 2S -0.02017 -0.05066 0.00611 0.02265 -0.11168 213 3PX -0.04507 -0.08474 -0.04000 0.06694 -0.02649 214 3PY 0.04819 0.13113 -0.05659 0.06006 0.02801 215 3PZ -0.03297 -0.06174 -0.04244 0.06792 -0.07416 216 22 H 1S 0.07559 0.03119 0.23736 -0.00072 -0.09964 217 2S 0.08319 -0.07265 0.01320 0.00668 0.03364 218 3PX 0.07263 -0.05735 -0.11450 -0.06080 0.08358 219 3PY 0.08901 -0.12938 0.06240 -0.05530 0.03206 220 3PZ 0.06606 0.00275 -0.03757 -0.07610 0.03106 221 23 H 1S 0.04039 -0.08794 0.11797 -0.24347 -0.02933 222 2S -0.02013 0.05066 0.00626 0.02239 0.11173 223 3PX -0.04508 0.08481 -0.03992 0.06689 0.02665 224 3PY -0.04819 0.13109 0.05671 -0.06017 0.02784 225 3PZ -0.03297 0.06179 -0.04233 0.06777 0.07435 141 142 143 144 145 V V V V V Eigenvalues -- 1.92398 1.95557 1.96093 1.96221 1.97192 1 1 C 1S 0.01420 0.01903 0.00293 -0.01216 -0.01425 2 2S -0.01136 0.01615 -0.21873 0.11235 -0.02814 3 2PX 0.06410 0.04702 -0.08966 -0.00338 0.09317 4 2PY 0.03421 -0.04046 -0.01693 0.06365 0.03456 5 2PZ -0.00602 -0.05226 -0.15860 0.06531 0.05247 6 3S -0.38859 -0.60807 0.25981 0.25636 0.52097 7 3PX 0.17230 0.06053 0.06209 -0.43802 -0.09837 8 3PY -0.73122 0.10448 -0.01923 -0.13826 -0.29639 9 3PZ -0.23409 0.01686 0.55842 -0.16681 -0.04305 10 4XX 0.00368 0.08319 0.07056 -0.05428 -0.04611 11 4YY -0.01898 0.12323 -0.03333 0.05649 -0.08714 12 4ZZ 0.04794 -0.14271 0.01177 -0.03082 0.13336 13 4XY 0.09492 0.07778 0.05616 -0.01029 0.16707 14 4XZ 0.04024 -0.07632 0.04505 -0.04063 -0.07917 15 4YZ -0.20158 -0.22946 -0.18481 0.00111 0.02652 16 2 O 1S 0.00378 -0.00200 0.01794 0.00841 -0.01033 17 2S -0.03229 0.02261 -0.10485 -0.22638 0.36958 18 2PX -0.02962 0.06207 -0.06725 -0.04260 -0.04088 19 2PY -0.06357 0.02395 -0.07995 -0.12133 0.11043 20 2PZ -0.03745 -0.00451 0.05008 -0.13072 0.06120 21 3S -0.03574 -0.05677 -0.22384 0.30434 -0.56559 22 3PX 0.13269 -0.22375 0.18489 -0.11393 0.09056 23 3PY 0.16342 -0.10997 -0.02961 0.11346 -0.13429 24 3PZ 0.13153 -0.02380 -0.22454 0.13577 -0.12382 25 4XX 0.11641 -0.08322 0.07886 -0.12064 -0.04125 26 4YY 0.07749 0.01569 0.04144 -0.09256 0.17996 27 4ZZ -0.19849 0.05613 -0.11327 0.14546 -0.04869 28 4XY 0.06794 -0.11059 0.19814 0.02765 0.00003 29 4XZ -0.17537 0.02720 0.27754 0.08531 -0.08200 30 4YZ -0.08928 0.11969 -0.15381 0.29946 -0.14038 31 3 C 1S -0.00001 -0.00940 0.01226 0.00000 -0.01783 32 2S -0.00012 -0.14258 -0.07657 -0.00009 0.00222 33 2PX 0.00000 0.01497 0.08006 0.00004 -0.09886 34 2PY 0.03439 -0.00012 -0.00009 0.21062 0.00002 35 2PZ -0.00001 -0.00970 0.10311 0.00004 -0.07499 36 3S 0.00045 0.53517 -0.05199 0.00021 0.60290 37 3PX -0.00007 0.07860 -0.40744 -0.00009 0.05542 38 3PY 0.06594 0.00022 0.00016 -0.30154 -0.00003 39 3PZ -0.00013 -0.25185 -0.00936 -0.00018 0.35877 40 4XX 0.00005 0.17236 -0.22833 0.00004 -0.11103 41 4YY -0.00001 -0.01094 0.40331 0.00010 -0.23252 42 4ZZ -0.00004 -0.15531 -0.12428 -0.00012 0.28138 43 4XY 0.09717 -0.00019 -0.00015 0.21578 0.00000 44 4XZ 0.00004 -0.04464 0.18786 0.00006 -0.20645 45 4YZ -0.03919 -0.00020 -0.00013 0.36432 0.00002 46 4 C 1S -0.01419 0.01902 0.00293 0.01219 -0.01425 47 2S 0.01165 0.01635 -0.21853 -0.11243 -0.02800 48 2PX -0.06416 0.04706 -0.08966 0.00334 0.09314 49 2PY 0.03409 0.04039 0.01691 0.06369 -0.03455 50 2PZ 0.00606 -0.05218 -0.15853 -0.06546 0.05249 51 3S 0.38827 -0.60797 0.25987 -0.25703 0.52063 52 3PX -0.17226 0.05999 0.06175 0.43818 -0.09836 53 3PY -0.73107 -0.10441 0.01926 -0.13844 0.29650 54 3PZ 0.23390 0.01667 0.55828 0.16712 -0.04309 55 4XX -0.00357 0.08314 0.07050 0.05444 -0.04611 56 4YY 0.01884 0.12327 -0.03329 -0.05641 -0.08713 57 4ZZ -0.04792 -0.14274 0.01176 0.03066 0.13333 58 4XY 0.09500 -0.07775 -0.05615 -0.01035 -0.16707 59 4XZ -0.04023 -0.07643 0.04497 0.04060 -0.07917 60 4YZ -0.20156 0.22951 0.18480 0.00144 -0.02653 61 5 H 1S 0.00001 0.11536 0.04877 0.00012 -0.42696 62 2S -0.00003 -0.02962 0.01972 -0.00001 -0.03358 63 3PX 0.00001 0.05989 -0.13073 0.00001 -0.14496 64 3PY -0.21713 -0.00017 -0.00010 0.43685 0.00010 65 3PZ 0.00000 0.06604 0.06491 0.00009 -0.18145 66 6 H 1S -0.00008 -0.23803 0.33101 -0.00002 -0.06782 67 2S -0.00002 -0.02836 0.01632 0.00000 -0.07449 68 3PX -0.00002 -0.10502 0.19536 0.00001 -0.06405 69 3PY 0.16991 -0.00002 -0.00004 -0.11256 -0.00006 70 3PZ -0.00001 -0.07787 0.18115 0.00002 -0.10173 71 7 O 1S -0.00377 -0.00199 0.01795 -0.00839 -0.01033 72 2S 0.03238 0.02240 -0.10502 0.22627 0.36959 73 2PX 0.02969 0.06195 -0.06735 0.04264 -0.04090 74 2PY -0.06355 -0.02378 0.08009 -0.12129 -0.11044 75 2PZ 0.03746 -0.00463 0.04999 0.13073 0.06124 76 3S 0.03534 -0.05650 -0.22365 -0.30444 -0.56553 77 3PX -0.13286 -0.22379 0.18488 0.11379 0.09057 78 3PY 0.16353 0.10986 0.02950 0.11357 0.13429 79 3PZ -0.13154 -0.02374 -0.22447 -0.13589 -0.12389 80 4XX -0.11644 -0.08329 0.07878 0.12064 -0.04120 81 4YY -0.07742 0.01567 0.04145 0.09251 0.17998 82 4ZZ 0.19850 0.05616 -0.11324 -0.14543 -0.04876 83 4XY 0.06808 0.11048 -0.19825 0.02767 -0.00008 84 4XZ 0.17549 0.02727 0.27755 -0.08510 -0.08202 85 4YZ -0.08934 -0.11995 0.15369 0.29943 0.14055 86 8 H 1S 0.02810 0.24870 0.15517 0.05217 -0.17011 87 2S 0.21560 0.00237 0.19027 0.09333 -0.05884 88 3PX -0.02820 0.00817 -0.11946 0.02925 0.02248 89 3PY 0.07160 0.06350 -0.01702 -0.00396 -0.01457 90 3PZ 0.03683 -0.09966 -0.08110 0.01244 0.05925 91 9 H 1S -0.02810 0.24870 0.15519 -0.05180 -0.17014 92 2S -0.21562 0.00249 0.19032 -0.09321 -0.05883 93 3PX 0.02823 0.00815 -0.11949 -0.02932 0.02248 94 3PY 0.07164 -0.06351 0.01703 -0.00400 0.01456 95 3PZ -0.03683 -0.09962 -0.08109 -0.01260 0.05925 96 10 C 1S -0.01078 0.02127 0.00611 -0.00742 -0.00520 97 2S 0.18127 0.13160 0.04837 -0.01945 -0.12621 98 2PX -0.00742 0.00166 0.03381 0.02656 0.01555 99 2PY 0.12396 0.13084 -0.03237 0.06652 -0.06182 100 2PZ -0.06429 0.01514 -0.03308 0.00696 -0.00316 101 3S 0.06030 -0.11424 -0.15664 0.53413 -0.01958 102 3PX 0.02248 0.03402 -0.07516 -0.00792 0.01390 103 3PY -0.34478 -0.44219 -0.03316 -0.02856 0.03547 104 3PZ -0.06987 0.10614 0.16427 -0.42585 0.04646 105 4XX 0.11736 0.23272 -0.12750 -0.01958 -0.16173 106 4YY 0.07410 -0.17767 0.12575 0.01235 0.14551 107 4ZZ -0.17913 0.09860 -0.01571 -0.00039 -0.01088 108 4XY 0.00310 -0.00448 -0.02106 0.04292 0.00050 109 4XZ -0.05754 -0.05522 0.07091 -0.00133 -0.00222 110 4YZ 0.04324 0.20685 0.11912 0.07448 0.18984 111 11 C 1S 0.01078 0.02126 0.00611 0.00745 -0.00521 112 2S -0.18125 0.13146 0.04831 0.01964 -0.12638 113 2PX 0.00743 0.00168 0.03383 -0.02654 0.01556 114 2PY 0.12390 -0.13091 0.03237 0.06639 0.06182 115 2PZ 0.06430 0.01517 -0.03306 -0.00696 -0.00309 116 3S -0.06036 -0.11285 -0.15607 -0.53435 -0.01887 117 3PX -0.02247 0.03413 -0.07509 0.00790 0.01391 118 3PY -0.34470 0.44176 0.03295 -0.02814 -0.03587 119 3PZ 0.06987 0.10525 0.16389 0.42604 0.04602 120 4XX -0.11736 0.23273 -0.12753 0.01979 -0.16172 121 4YY -0.07418 -0.17763 0.12575 -0.01251 0.14553 122 4ZZ 0.17922 0.09858 -0.01569 0.00049 -0.01089 123 4XY 0.00308 0.00434 0.02103 0.04294 -0.00048 124 4XZ 0.05752 -0.05532 0.07085 0.00131 -0.00227 125 4YZ 0.04319 -0.20691 -0.11913 0.07429 -0.18982 126 12 C 1S -0.02235 0.01562 0.01880 -0.03554 0.03136 127 2S -0.52167 -0.51853 -0.07304 -0.49284 -0.23199 128 2PX -0.01751 -0.00821 -0.01859 -0.02554 0.00724 129 2PY 0.06661 0.21434 0.09622 0.06459 0.17005 130 2PZ -0.09879 0.01943 -0.02109 0.04761 -0.03575 131 3S 1.10570 0.68289 -0.29404 1.47966 -0.24567 132 3PX -0.08868 -0.02037 -0.12736 0.09996 -0.16651 133 3PY 0.32975 -0.69316 -0.20719 -0.29214 -0.38619 134 3PZ 0.35173 -0.28037 0.17479 -0.09219 0.26976 135 4XX -0.07911 0.17018 0.10186 -0.10092 0.12797 136 4YY 0.21063 -0.07288 -0.04050 0.19598 -0.04725 137 4ZZ -0.10942 0.03710 -0.01345 -0.10042 0.02030 138 4XY 0.05561 0.02739 0.04514 -0.08357 0.01076 139 4XZ 0.01065 -0.03567 -0.03959 -0.00975 0.04341 140 4YZ -0.24190 -0.01148 -0.05452 0.02560 -0.04683 141 13 C 1S 0.00766 0.01459 -0.00153 -0.00966 0.01220 142 2S 0.19578 -0.04958 -0.11005 -0.05160 -0.11210 143 2PX 0.02518 -0.08492 -0.03260 -0.02570 -0.06286 144 2PY 0.03828 0.02543 0.01335 0.03951 0.02095 145 2PZ 0.01182 -0.05952 -0.00650 -0.00677 -0.02350 146 3S -0.44007 -0.39323 0.15719 0.03019 0.01403 147 3PX 0.11054 -0.10924 0.10615 0.00533 0.10822 148 3PY -0.34759 -0.02662 0.04492 -0.40540 0.04494 149 3PZ -0.14512 0.07133 -0.07171 0.01107 -0.06771 150 4XX 0.03713 0.07364 0.03811 0.00447 0.02374 151 4YY 0.01371 0.09153 0.01712 0.00571 0.07816 152 4ZZ -0.06300 -0.10243 -0.03195 -0.03051 -0.01119 153 4XY -0.13733 0.10360 0.08476 -0.15551 0.19681 154 4XZ 0.06397 0.00692 0.00156 -0.00223 0.13713 155 4YZ -0.12703 0.16830 -0.02681 -0.05574 -0.03512 156 14 C 1S -0.00766 0.01459 -0.00153 0.00967 0.01220 157 2S -0.19588 -0.04967 -0.11002 0.05155 -0.11215 158 2PX -0.02523 -0.08501 -0.03263 0.02563 -0.06289 159 2PY 0.03827 -0.02543 -0.01336 0.03950 -0.02093 160 2PZ -0.01184 -0.05957 -0.00652 0.00672 -0.02353 161 3S 0.44010 -0.39340 0.15688 -0.03049 0.01401 162 3PX -0.11041 -0.10906 0.10613 -0.00545 0.10824 163 3PY -0.34753 0.02688 -0.04486 -0.40540 -0.04502 164 3PZ 0.14506 0.07143 -0.07165 -0.01106 -0.06762 165 4XX -0.03713 0.07371 0.03811 -0.00442 0.02374 166 4YY -0.01367 0.09156 0.01714 -0.00564 0.07818 167 4ZZ 0.06298 -0.10254 -0.03198 0.03042 -0.01120 168 4XY -0.13739 -0.10351 -0.08472 -0.15558 -0.19687 169 4XZ -0.06388 0.00699 0.00158 0.00216 0.13717 170 4YZ -0.12695 -0.16826 0.02681 -0.05587 0.03510 171 15 C 1S 0.02236 0.01559 0.01879 0.03555 0.03137 172 2S 0.52145 -0.51907 -0.07328 0.49236 -0.23198 173 2PX 0.01755 -0.00815 -0.01859 0.02550 0.00726 174 2PY 0.06656 -0.21445 -0.09626 0.06440 -0.17006 175 2PZ 0.09876 0.01950 -0.02104 -0.04760 -0.03571 176 3S -1.10541 0.68450 -0.29317 -1.47892 -0.24559 177 3PX 0.08870 -0.02032 -0.12727 -0.09997 -0.16651 178 3PY 0.32982 0.69382 0.20755 -0.29149 0.38634 179 3PZ -0.35161 -0.28030 0.17467 0.09192 0.26976 180 4XX 0.07924 0.17017 0.10185 0.10110 0.12805 181 4YY -0.21063 -0.07272 -0.04046 -0.19605 -0.04729 182 4ZZ 0.10935 0.03699 -0.01347 0.10043 0.02029 183 4XY 0.05558 -0.02735 -0.04508 -0.08364 -0.01081 184 4XZ -0.01062 -0.03554 -0.03955 0.00964 0.04344 185 4YZ -0.24184 0.01150 0.05449 0.02561 0.04683 186 16 H 1S -0.35502 0.14342 0.11288 -0.24115 0.16525 187 2S -0.11665 0.15913 0.08098 0.07078 0.11165 188 3PX 0.01308 0.01065 0.01805 -0.08118 0.04735 189 3PY -0.06716 0.08218 0.04729 -0.07374 0.06990 190 3PZ -0.12702 0.00844 -0.05894 -0.02130 -0.02289 191 17 H 1S -0.06409 0.07846 0.03391 -0.05311 0.09135 192 2S 0.09325 -0.14201 -0.08046 -0.04163 -0.08615 193 3PX 0.01758 -0.00756 0.03570 0.03910 -0.01373 194 3PY -0.13189 -0.06787 0.07201 -0.00917 0.08670 195 3PZ 0.02639 0.15278 -0.02604 -0.01521 -0.00089 196 18 H 1S 0.06408 0.07835 0.03388 0.05317 0.09130 197 2S -0.09327 -0.14223 -0.08056 0.04148 -0.08631 198 3PX -0.01763 -0.00741 0.03577 -0.03909 -0.01371 199 3PY -0.13184 0.06788 -0.07202 -0.00911 -0.08670 200 3PZ -0.02636 0.15275 -0.02605 0.01534 -0.00091 201 19 H 1S 0.35503 0.14327 0.11284 0.24128 0.16532 202 2S 0.11660 0.15928 0.08106 -0.07064 0.11169 203 3PX -0.01305 0.01056 0.01800 0.08118 0.04737 204 3PY -0.06718 -0.08213 -0.04727 -0.07383 -0.06992 205 3PZ 0.12698 0.00839 -0.05897 0.02127 -0.02289 206 20 H 1S -0.12217 -0.00652 0.03876 0.02841 0.15773 207 2S -0.14000 0.01593 -0.00164 -0.11053 -0.03342 208 3PX 0.05176 -0.01621 -0.04625 -0.01507 -0.08283 209 3PY 0.01372 0.02026 0.00240 0.03264 -0.07238 210 3PZ 0.09091 0.01190 -0.03306 0.03208 -0.00191 211 21 H 1S -0.03193 0.15629 -0.02528 -0.00197 -0.01704 212 2S -0.08985 0.03554 -0.03786 -0.09610 -0.02313 213 3PX 0.00898 0.01471 0.05525 0.02196 0.02482 214 3PY 0.06597 -0.08364 -0.02187 0.01614 -0.00987 215 3PZ -0.02188 -0.06015 -0.00743 -0.00661 -0.01096 216 22 H 1S 0.12229 -0.00656 0.03875 -0.02845 0.15772 217 2S 0.14002 0.01584 -0.00168 0.11056 -0.03337 218 3PX -0.05184 -0.01619 -0.04625 0.01506 -0.08280 219 3PY 0.01375 -0.02029 -0.00242 0.03259 0.07240 220 3PZ -0.09095 0.01194 -0.03305 -0.03209 -0.00193 221 23 H 1S 0.03188 0.15621 -0.02533 0.00208 -0.01707 222 2S 0.08986 0.03544 -0.03792 0.09613 -0.02314 223 3PX -0.00895 0.01478 0.05529 -0.02191 0.02484 224 3PY 0.06596 0.08362 0.02187 0.01622 0.00986 225 3PZ 0.02188 -0.06012 -0.00742 0.00656 -0.01095 146 147 148 149 150 V V V V V Eigenvalues -- 1.97356 2.00421 2.01754 2.04342 2.04706 1 1 C 1S 0.02237 0.02127 -0.00469 -0.00135 0.00946 2 2S -0.06211 0.06954 -0.29415 -0.23027 0.40532 3 2PX -0.02229 0.06710 0.10791 0.10627 0.11752 4 2PY 0.00585 -0.00421 -0.05191 -0.06221 0.11085 5 2PZ -0.07310 0.01391 -0.05352 0.04686 0.13520 6 3S -0.55220 -0.35182 0.44911 0.18527 -0.28262 7 3PX -0.11090 0.03020 0.14335 -0.10464 -0.22300 8 3PY -0.20315 -0.00856 0.27378 -0.11985 -0.32667 9 3PZ 0.00335 -0.20073 0.25087 -0.76771 -0.44168 10 4XX 0.04659 0.00026 0.00422 -0.06201 -0.11100 11 4YY -0.10415 0.10896 -0.04515 -0.05560 -0.03689 12 4ZZ 0.06943 -0.03571 0.09546 0.17159 0.12301 13 4XY 0.01695 -0.01974 -0.01089 0.03228 0.03592 14 4XZ 0.04689 -0.02314 -0.09040 -0.05209 -0.12434 15 4YZ -0.03191 -0.06116 0.00839 0.01197 -0.04373 16 2 O 1S -0.02567 0.00261 0.00020 0.00725 0.01194 17 2S 0.05677 -0.16997 0.04709 0.03821 0.11710 18 2PX 0.17250 0.00813 0.01573 -0.09351 -0.11595 19 2PY 0.22835 -0.02686 -0.01463 -0.10782 -0.04957 20 2PZ 0.06781 -0.07806 -0.07223 -0.10048 -0.09278 21 3S 0.37207 0.33217 -0.17914 -0.11029 -0.43137 22 3PX -0.22407 -0.07355 0.04177 0.09414 0.05567 23 3PY -0.13287 0.05493 0.00007 0.14786 -0.08192 24 3PZ -0.03138 0.19072 0.13726 0.19048 0.11561 25 4XX 0.02543 -0.04847 -0.08597 -0.05350 -0.08911 26 4YY -0.26922 -0.11907 0.03411 0.16354 -0.01309 27 4ZZ 0.19535 0.13639 0.06646 -0.06590 0.20338 28 4XY -0.16483 -0.04661 -0.16281 -0.06768 -0.06790 29 4XZ 0.02651 -0.07915 -0.10927 -0.06315 -0.00983 30 4YZ 0.11132 0.15525 0.13879 0.04978 0.10533 31 3 C 1S 0.00000 0.00300 0.00000 0.00000 -0.02887 32 2S 0.00004 0.04098 -0.00004 -0.00003 -0.28312 33 2PX -0.00001 0.02024 0.00001 0.00000 0.03297 34 2PY -0.13205 0.00000 -0.02580 0.08595 -0.00001 35 2PZ -0.00002 0.00775 0.00001 0.00000 -0.00742 36 3S -0.00010 -0.29205 0.00008 0.00010 0.86025 37 3PX 0.00008 0.01774 -0.00011 -0.00005 -0.58196 38 3PY 0.40540 0.00001 0.05390 -0.15779 0.00005 39 3PZ 0.00004 -0.27920 -0.00006 -0.00006 -0.47140 40 4XX 0.00002 0.08624 -0.00001 0.00001 0.04913 41 4YY -0.00003 0.02047 0.00002 0.00000 0.02923 42 4ZZ 0.00000 -0.10018 0.00000 -0.00001 -0.06123 43 4XY -0.47517 0.00000 -0.03527 0.16863 -0.00004 44 4XZ -0.00004 0.14632 0.00007 0.00005 0.38740 45 4YZ -0.29002 0.00002 0.03676 0.11925 -0.00003 46 4 C 1S -0.02237 0.02128 0.00469 0.00135 0.00946 47 2S 0.06226 0.06967 0.29430 0.23041 0.40520 48 2PX 0.02226 0.06707 -0.10793 -0.10628 0.11756 49 2PY 0.00581 0.00418 -0.05195 -0.06224 -0.11082 50 2PZ 0.07317 0.01391 0.05356 -0.04683 0.13520 51 3S 0.55207 -0.35218 -0.44910 -0.18542 -0.28255 52 3PX 0.11095 0.03018 -0.14342 0.10465 -0.22293 53 3PY -0.20319 0.00863 0.27388 -0.11992 0.32660 54 3PZ -0.00358 -0.20076 -0.25093 0.76762 -0.44200 55 4XX -0.04659 0.00027 -0.00426 0.06197 -0.11099 56 4YY 0.10411 0.10896 0.04511 0.05556 -0.03694 57 4ZZ -0.06942 -0.03575 -0.09542 -0.17154 0.12306 58 4XY 0.01705 0.01975 -0.01084 0.03231 -0.03589 59 4XZ -0.04684 -0.02311 0.09041 0.05209 -0.12434 60 4YZ -0.03203 0.06118 0.00835 0.01194 0.04369 61 5 H 1S 0.00000 0.23649 0.00002 0.00002 0.12056 62 2S 0.00000 0.02274 0.00000 -0.00001 -0.06677 63 3PX 0.00002 0.24325 0.00002 -0.00001 0.23661 64 3PY 0.08300 0.00003 0.16417 0.07233 -0.00002 65 3PZ -0.00001 0.09683 0.00002 0.00001 0.09321 66 6 H 1S -0.00003 0.00231 0.00004 0.00000 0.06714 67 2S 0.00000 0.01985 0.00001 0.00000 0.02816 68 3PX -0.00002 -0.00467 0.00003 0.00001 0.04994 69 3PY -0.31314 -0.00004 -0.24071 -0.02553 0.00001 70 3PZ -0.00003 -0.04498 0.00002 0.00003 0.01559 71 7 O 1S 0.02567 0.00261 -0.00020 -0.00725 0.01194 72 2S -0.05680 -0.17000 -0.04710 -0.03818 0.11708 73 2PX -0.17246 0.00814 -0.01576 0.09348 -0.11595 74 2PY 0.22836 0.02684 -0.01460 -0.10782 0.04962 75 2PZ -0.06781 -0.07801 0.07221 0.10046 -0.09281 76 3S -0.37188 0.33229 0.17906 0.11020 -0.43139 77 3PX 0.22401 -0.07361 -0.04174 -0.09415 0.05566 78 3PY -0.13293 -0.05491 0.00009 0.14791 0.08186 79 3PZ 0.03146 0.19064 -0.13723 -0.19046 0.11571 80 4XX -0.02542 -0.04842 0.08598 0.05350 -0.08911 81 4YY 0.26916 -0.11910 -0.03414 -0.16355 -0.01301 82 4ZZ -0.19531 0.13635 -0.06642 0.06592 0.20331 83 4XY -0.16476 0.04655 -0.16284 -0.06769 0.06796 84 4XZ -0.02661 -0.07911 0.10929 0.06316 -0.00990 85 4YZ 0.11133 -0.15523 0.13879 0.04975 -0.10538 86 8 H 1S -0.02594 0.08515 0.03374 0.30776 -0.12287 87 2S -0.01335 -0.11834 -0.08585 0.23181 -0.14808 88 3PX 0.06603 -0.01078 -0.06316 0.00191 0.00342 89 3PY 0.03673 0.00816 0.04241 0.06446 -0.00090 90 3PZ 0.02032 -0.03598 -0.01197 -0.04447 0.03337 91 9 H 1S 0.02586 0.08509 -0.03380 -0.30780 -0.12277 92 2S 0.01330 -0.11834 0.08585 -0.23180 -0.14798 93 3PX -0.06599 -0.01076 0.06319 -0.00190 0.00341 94 3PY 0.03675 -0.00815 0.04243 0.06447 0.00087 95 3PZ -0.02026 -0.03596 0.01199 0.04451 0.03335 96 10 C 1S -0.00672 -0.00683 0.00948 -0.00522 -0.02690 97 2S -0.07526 -0.25991 0.74180 -0.06327 -0.37626 98 2PX 0.00760 0.01461 -0.01682 -0.02616 -0.03124 99 2PY 0.08047 -0.12164 -0.05539 0.00466 -0.11873 100 2PZ 0.04391 0.03440 -0.33867 0.02090 0.08766 101 3S 0.40329 -0.01495 -2.14222 0.22237 0.48836 102 3PX -0.19560 0.04642 0.20276 -0.56705 -0.03273 103 3PY -0.03991 0.28820 -0.73548 0.11449 0.18022 104 3PZ -0.28332 -0.00149 1.87188 -0.12249 -0.39762 105 4XX 0.05061 -0.02146 0.02553 -0.01235 -0.36120 106 4YY 0.03700 0.18387 0.01944 -0.00120 0.15607 107 4ZZ -0.07014 -0.16966 -0.12944 0.00263 0.12514 108 4XY -0.01263 -0.04980 0.02584 -0.21781 0.08587 109 4XZ 0.10400 -0.09679 -0.04059 0.20988 0.10154 110 4YZ 0.07080 0.08326 -0.14629 0.02228 0.02679 111 11 C 1S 0.00672 -0.00684 -0.00949 0.00521 -0.02690 112 2S 0.07522 -0.26017 -0.74178 0.06324 -0.37612 113 2PX -0.00760 0.01463 0.01680 0.02614 -0.03123 114 2PY 0.08048 0.12161 -0.05546 0.00465 0.11875 115 2PZ -0.04389 0.03452 0.33867 -0.02090 0.08758 116 3S -0.40321 -0.01408 2.14246 -0.22222 0.48824 117 3PX 0.19562 0.04637 -0.20282 0.56703 -0.03279 118 3PY -0.04008 -0.28851 -0.73526 0.11445 -0.18036 119 3PZ 0.28322 -0.00221 -1.87203 0.12240 -0.39727 120 4XX -0.05059 -0.02145 -0.02559 0.01226 -0.36118 121 4YY -0.03703 0.18387 -0.01951 0.00122 0.15610 122 4ZZ 0.07012 -0.16965 0.12955 -0.00259 0.12508 123 4XY -0.01263 0.04980 0.02581 -0.21786 -0.08581 124 4XZ -0.10402 -0.09679 0.04063 -0.20981 0.10155 125 4YZ 0.07093 -0.08328 -0.14622 0.02234 -0.02672 126 12 C 1S -0.00214 -0.01880 0.01106 -0.00611 0.02997 127 2S -0.20959 -0.13550 0.21605 0.03427 -0.08126 128 2PX 0.04445 0.00010 -0.02028 0.10890 -0.01656 129 2PY 0.04314 0.03007 0.03395 -0.01904 0.09490 130 2PZ 0.02695 -0.00756 -0.28680 0.02158 -0.03459 131 3S 0.32144 0.71929 -1.36213 0.10517 -0.54584 132 3PX -0.13464 -0.15650 0.03057 -0.77713 0.32975 133 3PY 0.12247 -0.25855 0.16135 0.02084 0.01059 134 3PZ 0.18945 -0.03956 0.20052 -0.06357 -0.07259 135 4XX -0.02497 -0.03844 -0.05217 -0.00138 -0.02389 136 4YY 0.15721 -0.01562 -0.21664 -0.02366 -0.04569 137 4ZZ -0.11303 0.06897 0.24733 0.00711 0.13526 138 4XY 0.10143 0.06595 -0.01920 0.32417 -0.14762 139 4XZ 0.00563 -0.07713 0.06413 -0.16033 0.12174 140 4YZ -0.05463 0.05523 -0.21790 -0.01063 0.07388 141 13 C 1S -0.01193 0.01642 0.01111 0.00414 -0.00145 142 2S -0.27335 0.10045 0.34888 -0.23958 -0.00221 143 2PX -0.05238 -0.04683 0.07610 -0.06546 0.01993 144 2PY 0.02363 0.00777 -0.02625 0.04813 -0.02661 145 2PZ -0.03707 0.04576 0.05581 -0.03055 -0.00018 146 3S 0.73590 -0.51153 -0.61791 0.02535 0.29018 147 3PX 0.21391 -0.10209 0.11252 -0.08785 0.07062 148 3PY -0.39416 -0.06348 0.38833 -0.16460 0.14826 149 3PZ 0.08118 -0.31168 -0.39300 -0.26720 0.14419 150 4XX 0.06997 -0.26543 -0.03427 0.01488 0.15035 151 4YY -0.00976 0.08103 0.01590 -0.07857 -0.04584 152 4ZZ -0.02888 0.21034 -0.02561 0.10502 -0.07302 153 4XY -0.06210 0.16206 0.01533 0.05781 -0.00745 154 4XZ 0.07399 0.08969 -0.07497 -0.02532 0.02875 155 4YZ -0.06596 -0.23164 0.00535 -0.01973 0.18048 156 14 C 1S 0.01193 0.01641 -0.01112 -0.00414 -0.00145 157 2S 0.27339 0.10029 -0.34895 0.23956 -0.00226 158 2PX 0.05241 -0.04686 -0.07607 0.06547 0.01991 159 2PY 0.02362 -0.00777 -0.02624 0.04814 0.02662 160 2PZ 0.03710 0.04574 -0.05582 0.03057 -0.00019 161 3S -0.73587 -0.51109 0.61826 -0.02515 0.29022 162 3PX -0.21393 -0.10203 -0.11238 0.08792 0.07071 163 3PY -0.39409 0.06365 0.38828 -0.16466 -0.14835 164 3PZ -0.08121 -0.31150 0.39318 0.26724 0.14409 165 4XX -0.07004 -0.26542 0.03441 -0.01484 0.15039 166 4YY 0.00974 0.08106 -0.01595 0.07852 -0.04585 167 4ZZ 0.02893 0.21034 0.02551 -0.10503 -0.07305 168 4XY -0.06203 -0.16203 0.01539 0.05783 0.00740 169 4XZ -0.07399 0.08976 0.07498 0.02534 0.02873 170 4YZ -0.06589 0.23164 0.00522 -0.01974 -0.18049 171 15 C 1S 0.00212 -0.01880 -0.01104 0.00612 0.02999 172 2S 0.20976 -0.13557 -0.21589 -0.03421 -0.08119 173 2PX -0.04442 0.00011 0.02032 -0.10888 -0.01653 174 2PY 0.04326 -0.03007 0.03396 -0.01901 -0.09494 175 2PZ -0.02694 -0.00747 0.28681 -0.02158 -0.03464 176 3S -0.32135 0.71957 1.36149 -0.10539 -0.54651 177 3PX 0.13471 -0.15646 -0.03046 0.77727 0.32952 178 3PY 0.12213 0.25863 0.16115 0.02064 -0.01053 179 3PZ -0.18948 -0.03949 -0.20054 0.06351 -0.07256 180 4XX 0.02488 -0.03841 0.05215 0.00138 -0.02386 181 4YY -0.15717 -0.01553 0.21667 0.02366 -0.04579 182 4ZZ 0.11302 0.06888 -0.24734 -0.00712 0.13536 183 4XY 0.10143 -0.06593 -0.01914 0.32422 0.14754 184 4XZ -0.00560 -0.07713 -0.06406 0.16043 0.12177 185 4YZ -0.05467 -0.05527 -0.21786 -0.01064 -0.07382 186 16 H 1S -0.18155 -0.01844 0.24178 -0.00276 0.10276 187 2S 0.01008 0.08976 -0.02921 -0.00494 -0.02520 188 3PX 0.03080 0.00056 -0.02788 0.12345 -0.05005 189 3PY -0.04978 0.03087 0.09200 -0.00145 0.04909 190 3PZ 0.00218 0.02106 -0.10159 -0.02872 0.04738 191 17 H 1S -0.06098 0.12795 0.20687 -0.00759 -0.05755 192 2S -0.01300 -0.02125 0.50139 -0.05516 0.17102 193 3PX -0.09822 -0.03743 0.05283 -0.32504 -0.00183 194 3PY -0.03150 0.12380 -0.08297 0.02771 0.01607 195 3PZ -0.01118 -0.01653 0.09772 0.01352 -0.05026 196 18 H 1S 0.06094 0.12787 -0.20698 0.00755 -0.05751 197 2S 0.01309 -0.02144 -0.50134 0.05521 0.17106 198 3PX 0.09820 -0.03743 -0.05284 0.32505 -0.00186 199 3PY -0.03149 -0.12382 -0.08289 0.02771 -0.01604 200 3PZ 0.01115 -0.01658 -0.09773 -0.01354 -0.05023 201 19 H 1S 0.18143 -0.01850 -0.24176 0.00274 0.10291 202 2S -0.01018 0.08977 0.02915 0.00489 -0.02516 203 3PX -0.03081 0.00057 0.02786 -0.12349 -0.05003 204 3PY -0.04973 -0.03085 0.09201 -0.00143 -0.04914 205 3PZ -0.00217 0.02110 0.10162 0.02872 0.04733 206 20 H 1S 0.01502 0.27200 -0.09138 0.00381 -0.11462 207 2S -0.01382 -0.00015 -0.10417 -0.00734 0.02544 208 3PX 0.03299 -0.05001 -0.01416 0.02969 0.02816 209 3PY -0.01599 -0.13576 0.07260 -0.09303 -0.02069 210 3PZ 0.02530 0.09051 0.09338 -0.01742 -0.06986 211 21 H 1S 0.04721 -0.23348 0.01011 0.13149 0.14552 212 2S -0.03932 0.05880 0.10819 0.02586 -0.10024 213 3PX -0.01456 0.06484 -0.03711 -0.11491 -0.05369 214 3PY 0.03424 0.08706 -0.00914 -0.02000 0.01736 215 3PZ -0.00957 0.10251 0.03442 -0.01735 -0.10254 216 22 H 1S -0.01501 0.27202 0.09126 -0.00383 -0.11463 217 2S 0.01382 -0.00010 0.10417 0.00734 0.02543 218 3PX -0.03298 -0.04999 0.01419 -0.02969 0.02816 219 3PY -0.01597 0.13579 0.07256 -0.09302 0.02068 220 3PZ -0.02529 0.09049 -0.09342 0.01742 -0.06984 221 23 H 1S -0.04726 -0.23349 -0.00999 -0.13147 0.14553 222 2S 0.03934 0.05877 -0.10824 -0.02589 -0.10018 223 3PX 0.01454 0.06486 0.03705 0.11485 -0.05370 224 3PY 0.03419 -0.08709 -0.00912 -0.02004 -0.01735 225 3PZ 0.00960 0.10250 -0.03448 0.01734 -0.10252 151 152 153 154 155 V V V V V Eigenvalues -- 2.06653 2.09435 2.11715 2.12004 2.17460 1 1 C 1S -0.01745 0.00314 -0.01042 0.00461 0.04191 2 2S -0.13190 0.34766 -0.20929 0.20504 0.92267 3 2PX -0.06517 0.17412 0.16365 -0.02703 0.02362 4 2PY -0.05405 0.12973 0.04104 0.06703 -0.00581 5 2PZ -0.00580 0.10615 -0.08109 0.05103 0.31780 6 3S 0.64240 -0.35304 0.45468 -0.38180 -2.25387 7 3PX -0.05655 -0.03824 -0.43198 0.07096 -0.50906 8 3PY -0.02024 -0.31333 -0.32007 -0.15189 -0.64242 9 3PZ 0.41750 -0.37793 0.68859 -0.43123 -1.71455 10 4XX 0.04799 -0.19878 -0.03801 -0.04377 -0.33062 11 4YY -0.03924 -0.12637 -0.00801 0.01378 0.03133 12 4ZZ -0.00711 0.23016 0.08830 -0.03740 0.17017 13 4XY -0.05401 0.05376 0.01790 -0.06352 0.00932 14 4XZ 0.03328 -0.00188 -0.25372 0.17857 -0.08684 15 4YZ -0.10974 0.13630 -0.05422 0.02366 0.02618 16 2 O 1S 0.00457 0.01669 -0.01276 -0.00345 -0.03899 17 2S -0.08705 0.17021 0.20056 -0.06149 -0.03227 18 2PX 0.01406 -0.11284 -0.08921 0.06960 -0.09792 19 2PY -0.00658 -0.04232 0.07900 -0.00273 0.11446 20 2PZ 0.04403 -0.09210 -0.01226 0.01737 -0.08546 21 3S 0.09409 -0.72277 -0.19843 0.25644 1.13310 22 3PX 0.17465 0.01237 0.24260 -0.12693 -0.26309 23 3PY 0.05246 -0.21771 -0.06280 0.10962 0.03201 24 3PZ -0.08986 0.06074 -0.02525 0.03568 0.20932 25 4XX -0.05707 0.00981 -0.04159 -0.08910 -0.04767 26 4YY -0.02138 0.02392 0.00700 -0.01209 -0.12796 27 4ZZ 0.07168 0.08899 0.03771 0.07281 0.01752 28 4XY -0.03092 0.08394 -0.00468 -0.13834 0.06386 29 4XZ 0.03990 -0.08945 -0.06966 0.07078 -0.25725 30 4YZ 0.01480 0.02269 0.00041 -0.02674 0.04113 31 3 C 1S 0.01563 -0.03524 0.00003 -0.00687 0.00001 32 2S 0.14041 -0.39978 -0.00013 0.04673 0.00007 33 2PX 0.08465 0.06480 0.00014 -0.03451 -0.00005 34 2PY 0.00001 0.00000 -0.04673 -0.00018 0.00509 35 2PZ -0.07610 -0.00964 0.00014 -0.03672 0.00004 36 3S -0.52029 1.29201 0.00009 -0.07456 -0.00016 37 3PX -0.17248 -0.78352 -0.00038 0.11327 0.00025 38 3PY -0.00003 0.00003 0.17519 0.00069 0.24047 39 3PZ 0.46106 -0.38967 -0.00009 0.04130 -0.00009 40 4XX -0.31499 -0.10767 -0.00038 0.09427 0.00006 41 4YY -0.01072 0.16127 0.00051 -0.13060 0.00001 42 4ZZ 0.33883 -0.00560 0.00001 0.00197 -0.00008 43 4XY 0.00001 -0.00002 -0.05476 -0.00021 -0.12779 44 4XZ 0.02956 0.34345 0.00019 -0.05667 -0.00006 45 4YZ -0.00001 0.00000 -0.09795 -0.00038 -0.03913 46 4 C 1S -0.01746 0.00314 0.01039 0.00468 -0.04194 47 2S -0.13193 0.34761 0.20762 0.20658 -0.92283 48 2PX -0.06518 0.17412 -0.16350 -0.02832 -0.02364 49 2PY 0.05405 -0.12975 0.04157 -0.06673 -0.00573 50 2PZ -0.00582 0.10612 0.08069 0.05161 -0.31781 51 3S 0.64282 -0.35296 -0.45168 -0.38517 2.25459 52 3PX -0.05659 -0.03818 0.43146 0.07439 0.50889 53 3PY 0.02005 0.31330 -0.32130 0.14933 -0.64251 54 3PZ 0.41800 -0.37781 -0.68521 -0.43639 1.71497 55 4XX 0.04802 -0.19875 0.03837 -0.04345 0.33061 56 4YY -0.03924 -0.12634 0.00793 0.01386 -0.03140 57 4ZZ -0.00713 0.23011 -0.08804 -0.03812 -0.17010 58 4XY 0.05402 -0.05376 0.01746 0.06364 0.00923 59 4XZ 0.03325 -0.00188 0.25240 0.18057 0.08672 60 4YZ 0.10974 -0.13633 -0.05408 -0.02410 0.02630 61 5 H 1S -0.25499 -0.04966 -0.00004 0.00924 0.00010 62 2S -0.01084 -0.04328 0.00010 -0.02213 0.00002 63 3PX 0.35805 -0.01224 0.00004 -0.00993 -0.00007 64 3PY 0.00000 -0.00001 -0.06576 -0.00025 -0.05460 65 3PZ -0.13657 0.04943 0.00001 -0.00751 0.00004 66 6 H 1S 0.30561 0.15268 0.00045 -0.11307 -0.00008 67 2S 0.06773 -0.00617 -0.00023 0.06063 -0.00005 68 3PX 0.07629 0.15798 0.00036 -0.09224 -0.00005 69 3PY 0.00002 -0.00001 -0.05667 -0.00024 -0.08998 70 3PZ -0.39361 0.18745 0.00010 -0.03083 0.00006 71 7 O 1S 0.00457 0.01670 0.01279 -0.00335 0.03899 72 2S -0.08703 0.17020 -0.20017 -0.06305 0.03228 73 2PX 0.01408 -0.11283 0.08870 0.07030 0.09792 74 2PY 0.00655 0.04235 0.07898 0.00334 0.11443 75 2PZ 0.04406 -0.09209 0.01214 0.01749 0.08546 76 3S 0.09399 -0.72282 0.19670 0.25787 -1.13309 77 3PX 0.17468 0.01238 -0.24162 -0.12881 0.26313 78 3PY -0.05240 0.21770 -0.06202 -0.11008 0.03200 79 3PZ -0.08993 0.06075 0.02498 0.03583 -0.20928 80 4XX -0.05708 0.00980 0.04232 -0.08874 0.04756 81 4YY -0.02139 0.02393 -0.00694 -0.01215 0.12797 82 4ZZ 0.07171 0.08899 -0.03831 0.07251 -0.01743 83 4XY 0.03090 -0.08392 -0.00576 0.13827 0.06379 84 4XZ 0.03991 -0.08945 0.06913 0.07139 0.25729 85 4YZ -0.01480 -0.02270 0.00021 0.02675 0.04123 86 8 H 1S 0.07779 -0.23853 -0.03469 -0.05566 0.23391 87 2S 0.06056 -0.01049 -0.12193 -0.10327 0.38130 88 3PX 0.10474 -0.00231 -0.19231 -0.16170 -0.06684 89 3PY -0.05652 -0.12557 -0.04680 -0.02268 0.06782 90 3PZ -0.08712 0.11790 0.00453 0.02899 -0.12756 91 9 H 1S 0.07769 -0.23855 0.03513 -0.05543 -0.23388 92 2S 0.06042 -0.01051 0.12274 -0.10238 -0.38120 93 3PX 0.10471 -0.00230 0.19356 -0.16019 0.06685 94 3PY 0.05653 0.12556 -0.04697 0.02235 0.06784 95 3PZ -0.08709 0.11792 -0.00475 0.02895 0.12752 96 10 C 1S 0.00180 0.01304 0.02185 0.00853 -0.03965 97 2S 0.01695 0.35424 0.34523 -0.17187 -0.49489 98 2PX 0.04873 0.06133 -0.01924 -0.01208 0.00136 99 2PY -0.00780 0.09662 0.03509 -0.15546 0.01821 100 2PZ -0.00209 -0.06166 -0.05158 0.07473 0.08139 101 3S 0.05977 -0.49955 -2.50711 -0.71657 2.93367 102 3PX 0.09173 0.08532 0.27060 0.06769 0.04520 103 3PY 0.04127 -0.26869 -1.57827 0.53197 1.18432 104 3PZ -0.05983 0.34310 0.96246 0.16133 -1.60359 105 4XX -0.10841 0.24240 -0.17110 0.07584 -0.02496 106 4YY 0.02754 -0.14508 -0.02632 0.21102 0.01680 107 4ZZ 0.05461 -0.06401 0.12211 -0.21888 0.04084 108 4XY -0.15761 -0.09154 0.04328 0.02565 -0.05783 109 4XZ -0.16246 -0.14464 -0.06162 -0.05534 -0.12470 110 4YZ -0.07856 0.09260 0.14012 0.16734 0.03370 111 11 C 1S 0.00181 0.01305 -0.02191 0.00836 0.03965 112 2S 0.01706 0.35434 -0.34383 -0.17458 0.49476 113 2PX 0.04873 0.06133 0.01934 -0.01192 -0.00138 114 2PY 0.00780 -0.09662 0.03385 0.15573 0.01823 115 2PZ -0.00212 -0.06170 0.05099 0.07517 -0.08140 116 3S 0.05929 -0.49978 2.51260 -0.69738 -2.93331 117 3PX 0.09180 0.08533 -0.27121 0.06556 -0.04505 118 3PY -0.04097 0.26874 -1.57402 -0.54408 1.18428 119 3PZ -0.05962 0.34329 -0.96372 0.15388 1.60348 120 4XX -0.10840 0.24243 0.17054 0.07717 0.02485 121 4YY 0.02751 -0.14508 0.02463 0.21121 -0.01677 122 4ZZ 0.05463 -0.06404 -0.12039 -0.21982 -0.04076 123 4XY 0.15760 0.09150 0.04348 -0.02530 -0.05782 124 4XZ -0.16246 -0.14462 0.06204 -0.05487 0.12464 125 4YZ 0.07856 -0.09258 0.14148 -0.16623 0.03370 126 12 C 1S 0.00191 -0.02861 -0.03268 -0.04320 -0.01447 127 2S 0.14366 -0.26658 0.34465 -0.19765 -0.41883 128 2PX -0.00227 0.02329 -0.01221 -0.01383 -0.10280 129 2PY -0.05620 0.03706 -0.26763 -0.03332 0.11057 130 2PZ 0.03742 -0.03415 -0.16437 -0.14336 0.24896 131 3S -0.34277 1.16068 0.47271 1.34295 1.10770 132 3PX -0.62363 -0.29198 0.16891 0.06019 -0.32855 133 3PY 0.32180 -0.67267 0.93114 -0.37030 -0.85567 134 3PZ -0.01235 -0.02709 -0.14572 0.46358 0.03403 135 4XX -0.05420 0.05681 -0.19143 -0.00574 0.09410 136 4YY -0.03008 0.04651 0.18824 0.09372 -0.03890 137 4ZZ 0.05852 -0.10571 -0.13549 -0.11656 0.02038 138 4XY 0.22967 0.06519 0.00837 -0.01351 0.00013 139 4XZ -0.10452 -0.07730 0.03672 0.04143 -0.02192 140 4YZ -0.00843 0.03143 0.06472 -0.04213 -0.00459 141 13 C 1S 0.01044 0.01977 0.03311 0.00948 0.00159 142 2S -0.05686 -0.05885 0.51299 0.14721 0.02258 143 2PX -0.00121 -0.06978 0.14972 0.03212 -0.03649 144 2PY 0.05437 0.03122 0.05200 -0.04835 -0.01619 145 2PZ -0.05043 -0.06406 0.09209 -0.07352 -0.10005 146 3S -0.27501 -0.56136 -1.26875 -0.36171 -0.63433 147 3PX -0.08075 -0.30536 -0.49609 -0.29709 -0.18891 148 3PY -0.22715 -0.12305 0.32605 0.06400 0.09515 149 3PZ -0.01366 -0.06002 -0.49100 -0.04446 0.17961 150 4XX 0.05414 -0.04923 -0.15338 -0.00199 0.12631 151 4YY 0.10366 0.11814 -0.02329 -0.00350 0.02258 152 4ZZ -0.12059 -0.00645 0.11510 -0.03573 -0.15646 153 4XY -0.06275 -0.01291 0.06493 -0.08890 0.03412 154 4XZ -0.06704 -0.04723 -0.20104 -0.24067 -0.12912 155 4YZ 0.02566 0.03855 0.03544 0.07175 0.08916 156 14 C 1S 0.01045 0.01977 -0.03318 0.00922 -0.00158 157 2S -0.05674 -0.05883 -0.51415 0.14314 -0.02262 158 2PX -0.00120 -0.06978 -0.14994 0.03098 0.03650 159 2PY -0.05436 -0.03120 0.05162 0.04875 -0.01621 160 2PZ -0.05041 -0.06406 -0.09153 -0.07422 0.10006 161 3S -0.27529 -0.56140 1.27161 -0.35131 0.63431 162 3PX -0.08078 -0.30533 0.49846 -0.29316 0.18893 163 3PY 0.22704 0.12304 0.32652 -0.06125 0.09522 164 3PZ -0.01371 -0.06004 0.49138 -0.04055 -0.17965 165 4XX 0.05410 -0.04924 0.15341 -0.00078 -0.12627 166 4YY 0.10366 0.11814 0.02331 -0.00331 -0.02256 167 4ZZ -0.12057 -0.00645 -0.11484 -0.03664 0.15644 168 4XY 0.06275 0.01293 0.06423 0.08946 0.03412 169 4XZ -0.06705 -0.04723 0.20292 -0.23910 0.12914 170 4YZ -0.02565 -0.03853 0.03602 -0.07144 0.08917 171 15 C 1S 0.00190 -0.02861 0.03301 -0.04294 0.01449 172 2S 0.14367 -0.26659 -0.34292 -0.20022 0.41891 173 2PX -0.00226 0.02328 0.01235 -0.01375 0.10276 174 2PY 0.05621 -0.03708 -0.26783 0.03127 0.11056 175 2PZ 0.03735 -0.03418 0.16547 -0.14206 -0.24893 176 3S -0.34249 1.16055 -0.48326 1.33892 -1.10859 177 3PX -0.62345 -0.29194 -0.16936 0.05902 0.32808 178 3PY -0.32169 0.67271 0.92806 0.37722 -0.85592 179 3PZ -0.01233 -0.02701 0.14220 0.46470 -0.03412 180 4XX -0.05422 0.05682 0.19146 -0.00429 -0.09413 181 4YY -0.03007 0.04650 -0.18896 0.09228 0.03890 182 4ZZ 0.05850 -0.10571 0.13639 -0.11552 -0.02035 183 4XY -0.22960 -0.06519 0.00818 0.01363 0.00006 184 4XZ -0.10453 -0.07730 -0.03703 0.04113 0.02191 185 4YZ 0.00844 -0.03138 0.06441 0.04261 -0.00460 186 16 H 1S -0.01673 -0.02512 -0.36145 -0.12624 0.09491 187 2S -0.09137 0.18216 -0.21782 0.10089 0.16959 188 3PX 0.13855 0.11108 0.00073 -0.00462 0.04918 189 3PY -0.00040 -0.02884 -0.13900 -0.03476 0.04060 190 3PZ -0.02772 0.05726 0.08581 -0.09054 -0.14589 191 17 H 1S -0.06743 0.08254 0.10043 0.24351 -0.12638 192 2S 0.07145 -0.17346 0.43788 0.00583 -0.45104 193 3PX -0.07143 -0.10955 0.06677 -0.02372 0.08825 194 3PY -0.01895 -0.06734 0.08281 0.21969 0.06905 195 3PZ -0.04036 0.13532 -0.01359 0.00026 -0.09184 196 18 H 1S -0.06741 0.08255 -0.10235 0.24272 0.12633 197 2S 0.07154 -0.17342 -0.43791 0.00245 0.45107 198 3PX -0.07140 -0.10954 -0.06660 -0.02426 -0.08821 199 3PY 0.01895 0.06736 0.08452 -0.21905 0.06905 200 3PZ -0.04036 0.13533 0.01358 0.00035 0.09181 201 19 H 1S -0.01674 -0.02509 0.36240 -0.12348 -0.09488 202 2S -0.09136 0.18217 0.21701 0.10253 -0.16962 203 3PX 0.13852 0.11107 -0.00070 -0.00464 -0.04910 204 3PY 0.00040 0.02882 -0.13924 0.03370 0.04059 205 3PZ -0.02768 0.05726 -0.08512 -0.09120 0.14589 206 20 H 1S -0.03152 -0.00502 -0.05282 -0.16335 0.10149 207 2S 0.00977 -0.02939 -0.04406 0.03586 -0.03012 208 3PX 0.03865 0.02896 -0.04523 0.05800 -0.05304 209 3PY 0.00915 -0.00490 -0.08849 0.01938 -0.05857 210 3PZ -0.02153 0.03991 -0.01539 -0.17669 0.00219 211 21 H 1S 0.08996 0.06193 0.02471 0.08315 -0.18321 212 2S 0.00916 0.00753 0.06430 0.00315 -0.04358 213 3PX 0.06666 0.12171 -0.10120 0.24781 0.07180 214 3PY -0.09912 -0.08459 -0.13590 0.01866 0.04905 215 3PZ -0.03043 0.01320 0.00189 -0.08605 0.09582 216 22 H 1S -0.03155 -0.00504 0.05409 -0.16288 -0.10147 217 2S 0.00976 -0.02940 0.04376 0.03620 0.03011 218 3PX 0.03865 0.02897 0.04476 0.05834 0.05305 219 3PY -0.00916 0.00489 -0.08834 -0.02008 -0.05855 220 3PZ -0.02153 0.03992 0.01674 -0.17657 -0.00216 221 23 H 1S 0.08996 0.06194 -0.02536 0.08298 0.18323 222 2S 0.00916 0.00753 -0.06431 0.00264 0.04353 223 3PX 0.06666 0.12170 0.09927 0.24859 -0.07182 224 3PY 0.09911 0.08456 -0.13577 -0.01974 0.04909 225 3PZ -0.03044 0.01319 -0.00124 -0.08607 -0.09581 156 157 158 159 160 V V V V V Eigenvalues -- 2.19233 2.21702 2.23101 2.24024 2.27508 1 1 C 1S 0.03118 0.01523 0.03430 0.04712 0.01657 2 2S 0.17886 -0.30488 -0.03269 0.54915 0.31764 3 2PX 0.04207 -0.00225 0.08122 -0.10920 -0.01376 4 2PY -0.00684 0.02999 0.06437 0.03469 0.12963 5 2PZ -0.02834 -0.10376 -0.04778 -0.03727 0.02232 6 3S -1.00428 0.01224 -0.81382 -1.94807 -0.53691 7 3PX 0.33172 0.50312 -0.04407 0.36272 -0.02527 8 3PY 0.10458 0.54934 0.17868 -0.19306 -0.17551 9 3PZ -0.28181 -0.25588 -0.66050 -0.65604 -0.44159 10 4XX -0.11514 0.12847 0.17536 0.18379 0.03546 11 4YY 0.11859 -0.05438 0.05281 0.03793 -0.04599 12 4ZZ 0.03600 -0.01349 -0.18057 -0.25215 -0.05195 13 4XY -0.06274 -0.05384 -0.01648 0.07651 0.02017 14 4XZ 0.07872 0.07877 0.05429 0.08028 0.11252 15 4YZ -0.09466 0.15574 0.22870 -0.08588 0.09044 16 2 O 1S 0.00260 0.00352 -0.00275 0.00182 0.00065 17 2S 0.14362 -0.04245 -0.13085 -0.20366 -0.02295 18 2PX -0.06583 0.07169 0.02436 0.08688 0.02741 19 2PY -0.03166 -0.00450 -0.03151 -0.05327 -0.01897 20 2PZ 0.04650 0.01016 -0.00796 -0.00713 -0.02346 21 3S -0.41752 -0.09668 0.35140 0.47416 0.05623 22 3PX 0.15009 -0.17632 -0.22160 -0.33669 -0.20141 23 3PY -0.06383 -0.10189 -0.01451 0.09918 -0.02941 24 3PZ -0.21909 0.02158 -0.00175 0.02971 0.03817 25 4XX -0.03068 0.19819 0.26516 0.16202 0.05183 26 4YY 0.12151 -0.06436 -0.07281 -0.13820 -0.05912 27 4ZZ -0.06466 -0.15676 -0.26411 -0.07645 -0.01666 28 4XY -0.09340 0.01579 -0.00644 -0.05932 -0.07476 29 4XZ 0.11405 0.01282 -0.18776 -0.12738 -0.04393 30 4YZ 0.07874 0.05485 0.16779 0.15110 0.00950 31 3 C 1S -0.01667 -0.00001 -0.01124 0.00000 -0.01890 32 2S -0.35986 -0.00013 -0.15603 0.00002 -0.05633 33 2PX 0.25283 0.00008 0.10677 -0.00001 -0.03978 34 2PY 0.00000 -0.01191 0.00000 0.01791 0.00000 35 2PZ -0.10365 -0.00005 -0.05104 0.00001 -0.03255 36 3S 0.74245 0.00035 0.38324 -0.00004 0.43807 37 3PX -0.96081 -0.00035 -0.39830 0.00005 -0.12121 38 3PY 0.00006 -0.14839 0.00010 -0.10977 0.00004 39 3PZ 0.49485 0.00009 0.09439 -0.00003 -0.20372 40 4XX -0.23515 -0.00009 -0.13694 0.00001 -0.01277 41 4YY 0.02618 0.00003 0.08976 -0.00001 0.03061 42 4ZZ 0.25017 0.00008 0.07715 0.00000 -0.01355 43 4XY -0.00003 -0.02286 -0.00001 0.04101 -0.00001 44 4XZ 0.13725 0.00007 0.07639 0.00000 0.08406 45 4YZ -0.00003 0.07692 -0.00003 0.05945 0.00000 46 4 C 1S 0.03118 -0.01519 0.03431 -0.04713 0.01658 47 2S 0.17838 0.30507 -0.03324 -0.54921 0.31763 48 2PX 0.04209 0.00232 0.08123 0.10919 -0.01377 49 2PY 0.00684 0.02991 -0.06441 0.03474 -0.12961 50 2PZ -0.02849 0.10376 -0.04801 0.03728 0.02227 51 3S -1.00378 -0.01337 -0.81342 1.94844 -0.53735 52 3PX 0.33216 -0.50302 -0.04345 -0.36282 -0.02507 53 3PY -0.10499 0.54919 -0.17906 -0.19308 0.17579 54 3PZ -0.28152 0.25517 -0.66003 0.65621 -0.44131 55 4XX -0.11500 -0.12839 0.17552 -0.18378 0.03547 56 4YY 0.11852 0.05445 0.05278 -0.03792 -0.04605 57 4ZZ 0.03600 0.01338 -0.18062 0.25215 -0.05189 58 4XY 0.06277 -0.05380 0.01649 0.07648 -0.02019 59 4XZ 0.07879 -0.07867 0.05436 -0.08032 0.11254 60 4YZ 0.09460 0.15558 -0.22876 -0.08588 -0.09044 61 5 H 1S -0.41281 -0.00012 -0.12413 0.00002 0.00927 62 2S -0.12404 -0.00004 -0.03474 0.00001 0.01506 63 3PX 0.17848 0.00007 0.09603 -0.00001 -0.01148 64 3PY 0.00001 -0.05539 0.00000 0.07377 -0.00001 65 3PZ -0.13762 -0.00005 -0.06374 0.00001 0.01072 66 6 H 1S 0.26184 0.00010 0.15506 -0.00001 -0.00640 67 2S 0.24668 0.00005 0.02287 -0.00001 -0.04311 68 3PX 0.11192 0.00008 0.15034 -0.00001 0.02873 69 3PY -0.00004 0.16239 -0.00008 -0.02335 -0.00003 70 3PZ -0.31952 -0.00005 -0.03104 0.00002 0.07818 71 7 O 1S 0.00261 -0.00352 -0.00273 -0.00182 0.00066 72 2S 0.14363 0.04241 -0.13083 0.20367 -0.02293 73 2PX -0.06578 -0.07169 0.02443 -0.08689 0.02741 74 2PY 0.03170 -0.00446 0.03155 -0.05328 0.01899 75 2PZ 0.04653 -0.01016 -0.00791 0.00712 -0.02344 76 3S -0.41795 0.09679 0.35088 -0.47421 0.05607 77 3PX 0.15012 0.17615 -0.22160 0.33673 -0.20137 78 3PY 0.06389 -0.10184 0.01457 0.09920 0.02939 79 3PZ -0.21913 -0.02165 -0.00184 -0.02970 0.03811 80 4XX -0.03059 -0.19800 0.26530 -0.16206 0.05182 81 4YY 0.12156 0.06432 -0.07278 0.13818 -0.05911 82 4ZZ -0.06475 0.15657 -0.26424 0.07652 -0.01664 83 4XY 0.09341 0.01585 0.00647 -0.05936 0.07476 84 4XZ 0.11417 -0.01293 -0.18761 0.12738 -0.04383 85 4YZ -0.07872 0.05467 -0.16778 0.15112 -0.00947 86 8 H 1S 0.04927 0.01641 -0.01854 -0.25548 -0.05952 87 2S 0.00898 0.04003 -0.19890 0.24264 -0.06711 88 3PX -0.13275 0.00955 0.10867 -0.01500 0.11963 89 3PY 0.07485 -0.16810 0.08804 -0.10064 0.03635 90 3PZ 0.03451 -0.09044 0.04486 0.08987 0.02969 91 9 H 1S 0.04925 -0.01643 -0.01863 0.25549 -0.05957 92 2S 0.00888 -0.04020 -0.19903 -0.24261 -0.06722 93 3PX -0.13270 -0.00952 0.10872 0.01500 0.11968 94 3PY -0.07478 -0.16821 -0.08792 -0.10059 -0.03640 95 3PZ 0.03449 0.09048 0.04483 -0.08991 0.02969 96 10 C 1S 0.01028 -0.00090 0.00577 -0.00299 0.01524 97 2S 0.30022 0.01910 0.06013 0.09259 -0.31860 98 2PX 0.01076 0.05083 0.00935 -0.02064 0.04200 99 2PY 0.04228 -0.02616 0.02215 0.00332 -0.07221 100 2PZ -0.03037 -0.02496 0.03298 -0.05864 0.20349 101 3S -0.52921 -0.57399 -0.34407 0.48554 -0.71136 102 3PX -0.22590 -0.19605 -0.03008 -0.14835 0.00224 103 3PY -0.11427 -0.18906 0.01647 0.31037 0.55083 104 3PZ 0.30510 0.38936 0.15176 -0.05281 0.07001 105 4XX 0.15757 0.02823 0.03916 -0.02649 0.10232 106 4YY -0.05121 -0.03341 0.00836 0.00547 0.12885 107 4ZZ -0.11219 -0.02881 -0.05748 -0.00141 -0.12447 108 4XY 0.12667 0.12114 0.01323 -0.24357 -0.03070 109 4XZ 0.22484 0.18081 0.02596 -0.10319 0.00218 110 4YZ 0.06084 -0.03418 -0.02739 -0.02106 -0.04182 111 11 C 1S 0.01030 0.00091 0.00578 0.00298 0.01524 112 2S 0.30037 -0.01902 0.06032 -0.09257 -0.31864 113 2PX 0.01077 -0.05082 0.00940 0.02063 0.04202 114 2PY -0.04225 -0.02616 -0.02213 0.00331 0.07222 115 2PZ -0.03039 0.02501 0.03294 0.05861 0.20350 116 3S -0.53057 0.57345 -0.34575 -0.48541 -0.71146 117 3PX -0.22600 0.19592 -0.03020 0.14840 0.00224 118 3PY 0.11476 -0.18914 -0.01583 0.31043 -0.55066 119 3PZ 0.30582 -0.38916 0.15273 0.05279 0.06989 120 4XX 0.15757 -0.02812 0.03918 0.02643 0.10230 121 4YY -0.05122 0.03341 0.00833 -0.00545 0.12882 122 4ZZ -0.11221 0.02870 -0.05752 0.00145 -0.12443 123 4XY -0.12675 0.12108 -0.01339 -0.24358 0.03061 124 4XZ 0.22495 -0.18070 0.02615 0.10316 0.00224 125 4YZ -0.06083 -0.03418 0.02743 -0.02107 0.04184 126 12 C 1S -0.03347 0.03150 -0.01846 -0.01573 -0.03190 127 2S -0.33243 0.33466 -0.17067 -0.32988 -0.20613 128 2PX -0.05791 -0.06782 0.09770 -0.14765 0.03451 129 2PY -0.01450 -0.05663 0.05267 0.07792 0.04868 130 2PZ -0.04091 0.01639 -0.00199 -0.01680 -0.03306 131 3S 1.35637 -1.48543 0.83738 0.68589 1.13708 132 3PX 0.68625 -0.22606 0.64113 -0.98934 0.07705 133 3PY -0.43531 0.47874 -0.31914 -0.70824 -0.34204 134 3PZ -0.09631 0.10710 0.04486 0.01780 0.66176 135 4XX 0.07889 -0.16475 0.17524 -0.01742 0.10544 136 4YY 0.06825 0.07870 -0.13536 0.00585 -0.16531 137 4ZZ -0.12942 0.05931 0.00968 0.04344 0.12316 138 4XY -0.19458 0.07485 -0.17233 0.17520 -0.01290 139 4XZ 0.13529 0.09573 -0.16294 0.13162 -0.03541 140 4YZ 0.03886 0.03376 -0.03244 0.01059 -0.16910 141 13 C 1S -0.00247 -0.00895 -0.00838 0.07674 0.00742 142 2S -0.01399 -0.25631 0.13670 0.49659 0.11678 143 2PX -0.06845 0.11088 0.05901 -0.02382 -0.04405 144 2PY -0.04052 0.02412 -0.02428 0.03337 -0.03900 145 2PZ 0.05428 -0.14810 -0.04666 0.01408 0.05940 146 3S 0.05861 0.94842 0.06727 -2.97324 -0.22789 147 3PX 0.01466 -0.26066 -0.07734 -0.74398 0.13059 148 3PY 0.12858 -0.18055 0.16748 0.87452 0.08745 149 3PZ -0.12002 0.66208 0.32460 -0.69772 -0.49564 150 4XX -0.09982 0.27509 -0.06024 0.04950 0.03496 151 4YY -0.03507 -0.06249 -0.05747 -0.13055 -0.01125 152 4ZZ 0.09546 -0.18478 0.08457 0.10027 -0.02937 153 4XY -0.02759 -0.12460 0.04019 0.13337 -0.01039 154 4XZ -0.05324 -0.21322 0.06958 -0.16906 -0.14500 155 4YZ -0.04312 0.02205 0.11461 0.06023 0.03511 156 14 C 1S -0.00249 0.00894 -0.00839 -0.07674 0.00742 157 2S -0.01419 0.25643 0.13654 -0.49662 0.11681 158 2PX -0.06839 -0.11086 0.05915 0.02383 -0.04401 159 2PY 0.04050 0.02416 0.02426 0.03335 0.03899 160 2PZ 0.05427 0.14808 -0.04674 -0.01408 0.05939 161 3S 0.05969 -0.94835 0.06834 2.97328 -0.22779 162 3PX 0.01479 0.26059 -0.07749 0.74407 0.13054 163 3PY -0.12837 -0.18075 -0.16728 0.87447 -0.08744 164 3PZ -0.11980 -0.66192 0.32514 0.69777 -0.49547 165 4XX -0.09974 -0.27517 -0.06008 -0.04946 0.03498 166 4YY -0.03511 0.06244 -0.05750 0.13053 -0.01127 167 4ZZ 0.09543 0.18486 0.08445 -0.10028 -0.02937 168 4XY 0.02766 -0.12459 -0.04008 0.13338 0.01043 169 4XZ -0.05323 0.21321 0.06944 0.16910 -0.14503 170 4YZ 0.04315 0.02195 -0.11461 0.06024 -0.03508 171 15 C 1S -0.03344 -0.03153 -0.01843 0.01574 -0.03190 172 2S -0.33203 -0.33497 -0.17018 0.32989 -0.20602 173 2PX -0.05789 0.06785 0.09765 0.14763 0.03448 174 2PY 0.01457 -0.05666 -0.05256 0.07791 -0.04865 175 2PZ -0.04095 -0.01641 -0.00207 0.01682 -0.03306 176 3S 1.35474 1.48673 0.83550 -0.68635 1.13696 177 3PX 0.68624 0.22692 0.64113 0.98914 0.07720 178 3PY 0.43458 0.47918 0.31817 -0.70837 0.34178 179 3PZ -0.09619 -0.10699 0.04495 -0.01785 0.66191 180 4XX 0.07880 0.16491 0.17508 0.01740 0.10545 181 4YY 0.06828 -0.07879 -0.13531 -0.00584 -0.16535 182 4ZZ -0.12940 -0.05933 0.00971 -0.04342 0.12317 183 4XY 0.19453 0.07508 0.17228 0.17520 0.01288 184 4XZ 0.13534 -0.09576 -0.16284 -0.13161 -0.03541 185 4YZ -0.03887 0.03378 0.03242 0.01058 0.16910 186 16 H 1S -0.08838 0.00073 0.05623 0.07571 0.05094 187 2S 0.06367 -0.03960 0.00027 0.15433 -0.03821 188 3PX -0.10433 0.02553 -0.12975 0.25218 -0.02770 189 3PY -0.03026 -0.04238 0.09262 -0.01545 0.12070 190 3PZ 0.06364 -0.09938 -0.06229 0.01458 -0.10461 191 17 H 1S 0.07636 0.03391 0.00873 0.00987 0.10051 192 2S -0.10891 0.10087 -0.00289 -0.06164 0.14170 193 3PX 0.06315 -0.01284 -0.07286 0.01945 -0.08808 194 3PY -0.04149 0.03764 -0.02689 -0.04524 0.16608 195 3PZ 0.09346 -0.00121 0.01917 0.04762 -0.05816 196 18 H 1S 0.07641 -0.03385 0.00880 -0.00989 0.10052 197 2S -0.10872 -0.10088 -0.00262 0.06163 0.14169 198 3PX 0.06311 0.01281 -0.07287 -0.01943 -0.08806 199 3PY 0.04147 0.03765 0.02688 -0.04522 -0.16611 200 3PZ 0.09348 0.00126 0.01920 -0.04762 -0.05818 201 19 H 1S -0.08839 -0.00073 0.05617 -0.07570 0.05092 202 2S 0.06356 0.03961 0.00012 -0.15433 -0.03827 203 3PX -0.10436 -0.02570 -0.12975 -0.25215 -0.02774 204 3PY 0.03029 -0.04245 -0.09256 -0.01542 -0.12071 205 3PZ 0.06363 0.09935 -0.06234 -0.01457 -0.10466 206 20 H 1S 0.00205 0.39094 -0.03193 -0.12285 0.01966 207 2S 0.05824 0.10937 -0.10926 -0.04885 0.25111 208 3PX 0.02044 -0.18040 -0.17014 -0.13945 0.00527 209 3PY 0.06462 -0.00795 -0.00139 -0.07943 0.30471 210 3PZ 0.12775 0.14950 -0.27025 -0.20430 0.23666 211 21 H 1S -0.09353 -0.19686 0.02896 -0.12079 -0.05117 212 2S -0.02713 0.00341 0.16768 0.20434 -0.18176 213 3PX -0.10259 -0.11806 0.15387 0.14624 -0.24969 214 3PY 0.05009 -0.01725 0.05924 -0.02528 -0.28803 215 3PZ 0.07677 0.16508 -0.07606 -0.03746 0.13736 216 22 H 1S 0.00217 -0.39099 -0.03166 0.12285 0.01971 217 2S 0.05829 -0.10939 -0.10914 0.04883 0.25114 218 3PX 0.02039 0.18030 -0.17025 0.13946 0.00524 219 3PY -0.06465 -0.00799 0.00140 -0.07939 -0.30471 220 3PZ 0.12780 -0.14965 -0.27011 0.20429 0.23669 221 23 H 1S -0.09351 0.19685 0.02885 0.12080 -0.05119 222 2S -0.02711 -0.00332 0.16767 -0.20434 -0.18181 223 3PX -0.10265 0.11811 0.15374 -0.14623 -0.24970 224 3PY -0.05005 -0.01731 -0.05922 -0.02530 0.28803 225 3PZ 0.07679 -0.16512 -0.07595 0.03744 0.13738 161 162 163 164 165 V V V V V Eigenvalues -- 2.29313 2.31989 2.34461 2.35500 2.35724 1 1 C 1S -0.03112 0.01065 -0.08359 0.01768 0.03663 2 2S -0.21166 -0.08538 -0.32350 -0.20175 0.04339 3 2PX 0.04414 0.08940 0.08832 0.01920 0.10560 4 2PY 0.09409 0.00551 0.11018 0.00341 -0.01915 5 2PZ -0.12908 -0.03545 0.06291 -0.02413 0.03591 6 3S 0.61728 -0.21990 3.10141 -0.10325 -1.58420 7 3PX 0.32845 0.15559 -0.70752 0.50729 0.51169 8 3PY 0.35548 -0.07168 1.54660 0.19974 0.05548 9 3PZ 0.70414 -0.01852 -0.46571 0.13164 -0.73571 10 4XX -0.06434 -0.09635 -0.10077 -0.06671 -0.07225 11 4YY 0.18497 0.06067 0.33407 0.04934 -0.17546 12 4ZZ -0.09260 0.10657 -0.27735 0.10551 0.21582 13 4XY 0.07234 -0.05549 -0.06646 -0.19249 -0.00931 14 4XZ -0.01201 0.14155 -0.06284 0.12575 0.20442 15 4YZ -0.10115 -0.00708 0.15135 0.01359 0.18442 16 2 O 1S 0.00633 -0.00056 -0.00794 0.00308 0.00604 17 2S 0.14395 0.04022 0.07121 0.06012 0.06073 18 2PX -0.03465 0.01043 -0.02300 0.05099 0.02395 19 2PY 0.01926 0.00834 0.08936 0.05076 -0.00055 20 2PZ 0.00381 -0.00186 -0.04375 0.01400 -0.02312 21 3S -0.56127 -0.12546 0.08674 -0.20570 -0.16137 22 3PX 0.18796 0.02087 0.03262 0.07236 -0.26375 23 3PY -0.11093 -0.01919 -0.26792 -0.10782 -0.13406 24 3PZ -0.06929 0.02083 0.15102 0.09026 -0.00120 25 4XX -0.04245 -0.12246 0.05398 0.01527 0.03458 26 4YY 0.03119 0.04588 -0.03277 -0.06963 -0.07556 27 4ZZ 0.08118 0.06949 -0.03644 0.07633 0.06456 28 4XY 0.03372 -0.00772 0.07140 0.03197 0.03731 29 4XZ 0.09765 0.07414 -0.20680 0.09342 -0.01155 30 4YZ -0.01504 -0.01567 0.09634 -0.04977 -0.04326 31 3 C 1S 0.00000 -0.00264 0.00000 0.01273 -0.00001 32 2S 0.00001 -0.07707 0.00006 0.25368 -0.00011 33 2PX 0.00001 0.01223 -0.00003 -0.10874 0.00004 34 2PY -0.00063 0.00000 -0.03128 -0.00002 -0.08595 35 2PZ 0.00000 -0.00080 -0.00001 -0.02789 0.00000 36 3S -0.00006 0.14122 -0.00004 -0.46773 0.00026 37 3PX 0.00001 0.00021 0.00004 0.23614 -0.00014 38 3PY -0.08845 0.00001 0.14313 -0.00017 -0.38348 39 3PZ 0.00001 -0.04068 -0.00002 -0.01523 -0.00003 40 4XX 0.00000 -0.01283 0.00002 0.09220 -0.00004 41 4YY 0.00000 -0.04054 -0.00002 -0.18117 0.00007 42 4ZZ 0.00000 0.04576 -0.00001 0.01587 0.00000 43 4XY 0.04898 0.00000 -0.05266 0.00003 0.03414 44 4XZ 0.00000 0.00680 -0.00001 -0.06826 0.00004 45 4YZ -0.05845 -0.00001 -0.01958 0.00003 0.11136 46 4 C 1S 0.03112 0.01067 0.08358 0.01763 -0.03665 47 2S 0.21167 -0.08530 0.32345 -0.20181 -0.04315 48 2PX -0.04414 0.08938 -0.08830 0.01922 -0.10564 49 2PY 0.09409 -0.00548 0.11023 -0.00347 -0.01913 50 2PZ 0.12908 -0.03546 -0.06288 -0.02413 -0.03586 51 3S -0.61723 -0.22046 -3.10119 -0.10159 1.58445 52 3PX -0.32850 0.15559 0.70775 0.50676 -0.51213 53 3PY 0.35553 0.07207 1.54646 -0.20012 0.05560 54 3PZ -0.70411 -0.01838 0.46601 0.13169 0.73561 55 4XX 0.06435 -0.09631 0.10077 -0.06669 0.07232 56 4YY -0.18493 0.06057 -0.33412 0.04958 0.17536 57 4ZZ 0.09254 0.10662 0.27739 0.10522 -0.21588 58 4XY 0.07234 0.05546 -0.06645 0.19245 -0.00947 59 4XZ 0.01203 0.14154 0.06281 0.12557 -0.20456 60 4YZ -0.10121 0.00711 0.15135 -0.01344 0.18451 61 5 H 1S 0.00000 -0.02305 0.00001 0.05147 -0.00003 62 2S 0.00000 0.01376 0.00001 0.06954 -0.00003 63 3PX 0.00001 -0.09384 0.00002 0.04652 -0.00001 64 3PY 0.07772 0.00000 -0.09408 0.00007 0.12483 65 3PZ 0.00000 -0.01798 0.00000 -0.01684 0.00001 66 6 H 1S 0.00001 -0.02208 -0.00001 -0.05831 0.00003 67 2S 0.00001 -0.01577 0.00000 0.03276 -0.00001 68 3PX 0.00000 -0.01850 -0.00002 -0.08912 0.00004 69 3PY -0.00515 -0.00001 -0.07199 0.00009 0.20647 70 3PZ 0.00000 0.03654 0.00000 0.04099 -0.00001 71 7 O 1S -0.00633 -0.00056 0.00795 0.00307 -0.00604 72 2S -0.14399 0.04020 -0.07112 0.06013 -0.06073 73 2PX 0.03465 0.01044 0.02302 0.05095 -0.02400 74 2PY 0.01927 -0.00832 0.08933 -0.05082 -0.00051 75 2PZ -0.00380 -0.00185 0.04375 0.01399 0.02311 76 3S 0.56137 -0.12542 -0.08706 -0.20550 0.16137 77 3PX -0.18796 0.02087 -0.03255 0.07253 0.26370 78 3PY -0.11097 0.01914 -0.26778 0.10784 -0.13409 79 3PZ 0.06928 0.02079 -0.15099 0.09036 0.00112 80 4XX 0.04246 -0.12247 -0.05396 0.01528 -0.03458 81 4YY -0.03120 0.04588 0.03275 -0.06963 0.07562 82 4ZZ -0.08119 0.06949 0.03651 0.07627 -0.06461 83 4XY 0.03373 0.00773 0.07132 -0.03199 0.03733 84 4XZ -0.09765 0.07417 0.20679 0.09330 0.01145 85 4YZ -0.01504 0.01568 0.09636 0.04966 -0.04330 86 8 H 1S -0.15533 -0.04820 0.25159 0.03277 0.13960 87 2S -0.16894 0.07057 0.15399 0.03860 -0.11558 88 3PX -0.04482 -0.01598 -0.15031 -0.18114 0.09992 89 3PY -0.10086 -0.02768 -0.23044 0.03336 -0.04467 90 3PZ 0.04618 0.00691 -0.02580 0.07728 -0.22593 91 9 H 1S 0.15533 -0.04825 -0.25155 0.03274 -0.13963 92 2S 0.16894 0.07055 -0.15400 0.03888 0.11552 93 3PX 0.04481 -0.01598 0.15021 -0.18126 -0.09980 94 3PY -0.10082 0.02763 -0.23051 -0.03332 -0.04471 95 3PZ -0.04620 0.00693 0.02581 0.07746 0.22587 96 10 C 1S 0.01057 0.02667 0.02356 -0.03062 0.01981 97 2S 0.14515 0.04441 0.01374 -0.10684 0.62622 98 2PX -0.03961 -0.00001 -0.00325 -0.00927 -0.00217 99 2PY 0.01281 0.14093 -0.02513 -0.04373 0.12123 100 2PZ 0.00770 0.09495 0.06734 -0.09544 -0.01869 101 3S -1.56051 -0.37424 0.27285 1.00262 -3.01256 102 3PX -0.27104 0.03001 -0.01904 -0.02245 0.20169 103 3PY -0.65851 -0.25742 1.08554 -0.32380 -0.67019 104 3PZ 0.79386 0.40261 0.64764 -0.38834 2.00789 105 4XX -0.00850 0.16407 0.27945 -0.22604 0.05097 106 4YY 0.01331 0.00401 0.01209 0.00483 0.19021 107 4ZZ -0.02087 -0.14803 -0.19469 0.16419 -0.26349 108 4XY -0.35249 0.00700 -0.03236 -0.00307 -0.00949 109 4XZ -0.06537 -0.03148 -0.04560 0.01665 -0.06598 110 4YZ 0.05939 -0.20356 -0.10313 0.08111 0.13996 111 11 C 1S -0.01057 0.02666 -0.02357 -0.03064 -0.01979 112 2S -0.14510 0.04436 -0.01376 -0.10751 -0.62610 113 2PX 0.03960 -0.00001 0.00323 -0.00925 0.00218 114 2PY 0.01279 -0.14095 -0.02509 0.04388 0.12119 115 2PZ -0.00771 0.09494 -0.06742 -0.09537 0.01877 116 3S 1.56042 -0.37397 -0.27230 1.00530 3.01166 117 3PX 0.27100 0.03003 0.01911 -0.02257 -0.20173 118 3PY -0.65850 0.25747 1.08569 0.32310 -0.67036 119 3PZ -0.79382 0.40233 -0.64787 -0.39010 -2.00756 120 4XX 0.00848 0.16401 -0.27960 -0.22601 -0.05077 121 4YY -0.01329 0.00401 -0.01209 0.00463 -0.19023 122 4ZZ 0.02087 -0.14797 0.19480 0.16441 0.26335 123 4XY -0.35249 -0.00704 -0.03235 0.00302 -0.00952 124 4XZ 0.06536 -0.03145 0.04555 0.01673 0.06600 125 4YZ 0.05938 0.20355 -0.10323 -0.08094 0.14000 126 12 C 1S 0.03734 -0.04875 0.02311 -0.00384 0.08904 127 2S 0.51230 -0.04284 -0.28088 0.20922 0.50507 128 2PX 0.14988 -0.04940 0.07332 0.05304 -0.05710 129 2PY -0.09270 0.11185 0.12218 0.03988 0.00411 130 2PZ -0.03750 0.07128 -0.08532 -0.14948 -0.00517 131 3S -1.77473 1.07868 -0.22552 -0.35287 -3.77178 132 3PX 0.25244 -0.15003 -0.09841 -0.11206 -0.27659 133 3PY 1.04020 -0.79867 -0.81765 0.09660 1.21913 134 3PZ 0.07609 -0.09186 -0.93166 -0.94295 -0.29528 135 4XX -0.09661 0.18171 0.01462 0.17184 -0.17252 136 4YY 0.04905 -0.40755 0.06459 -0.17684 0.14378 137 4ZZ -0.00648 0.28086 0.00185 -0.05359 0.06494 138 4XY -0.25579 0.00076 -0.04841 0.06473 0.06142 139 4XZ -0.06351 0.11848 -0.00504 -0.08331 0.05091 140 4YZ -0.02043 -0.03029 0.26690 0.16955 -0.07451 141 13 C 1S -0.06815 0.02784 -0.00331 0.01277 -0.00263 142 2S -0.06748 -0.11257 -0.27869 -0.09862 0.19262 143 2PX 0.11728 -0.09293 -0.10184 -0.08705 0.07532 144 2PY -0.11875 -0.05360 0.02439 -0.00245 0.01629 145 2PZ -0.05347 -0.09739 0.00391 0.05680 0.11775 146 3S 2.11445 -0.50534 0.03392 -0.24216 0.30724 147 3PX 0.30618 -0.34630 0.00491 -0.06799 0.47111 148 3PY -0.71954 -0.01999 0.08504 -0.14452 0.30207 149 3PZ 0.65911 -0.00262 0.11670 -0.08167 -0.28880 150 4XX -0.01064 -0.05776 0.00431 -0.19613 0.04776 151 4YY 0.33806 0.06482 -0.08081 0.04410 0.03557 152 4ZZ -0.37110 0.08035 0.12908 0.19706 -0.08879 153 4XY 0.10191 -0.08552 0.03210 -0.18425 0.18020 154 4XZ 0.10497 -0.21523 0.11959 0.09336 0.11278 155 4YZ 0.08765 -0.14487 -0.00643 0.14036 0.06444 156 14 C 1S 0.06815 0.02784 0.00331 0.01275 0.00261 157 2S 0.06747 -0.11252 0.27869 -0.09900 -0.19254 158 2PX -0.11727 -0.09292 0.10185 -0.08714 -0.07523 159 2PY -0.11876 0.05360 0.02437 0.00249 0.01629 160 2PZ 0.05346 -0.09740 -0.00389 0.05674 -0.11779 161 3S -2.11437 -0.50552 -0.03397 -0.24154 -0.30692 162 3PX -0.30623 -0.34638 -0.00489 -0.06816 -0.47098 163 3PY -0.71951 0.02001 0.08513 0.14509 0.30194 164 3PZ -0.65906 -0.00259 -0.11669 -0.08150 0.28891 165 4XX 0.01066 -0.05774 -0.00435 -0.19619 -0.04754 166 4YY -0.33808 0.06479 0.08081 0.04406 -0.03564 167 4ZZ 0.37110 0.08035 -0.12906 0.19717 0.08859 168 4XY 0.10185 0.08556 0.03215 0.18447 0.18001 169 4XZ -0.10493 -0.21525 -0.11954 0.09331 -0.11284 170 4YZ 0.08763 0.14488 -0.00644 -0.14026 0.06458 171 15 C 1S -0.03733 -0.04877 -0.02309 -0.00390 -0.08903 172 2S -0.51226 -0.04288 0.28100 0.20894 -0.50530 173 2PX -0.14986 -0.04944 -0.07331 0.05307 0.05702 174 2PY -0.09268 -0.11185 0.12222 -0.03985 0.00415 175 2PZ 0.03751 0.07131 0.08526 -0.14947 0.00534 176 3S 1.77464 1.07916 0.22506 -0.35032 3.77192 177 3PX -0.25235 -0.14992 0.09820 -0.11195 0.27679 178 3PY 1.04018 0.79868 -0.81800 -0.09572 1.21914 179 3PZ -0.07594 -0.09171 0.93121 -0.94264 0.29622 180 4XX 0.09655 0.18173 -0.01464 0.17198 0.17234 181 4YY -0.04898 -0.40758 -0.06455 -0.17696 -0.14358 182 4ZZ 0.00647 0.28085 -0.00192 -0.05367 -0.06492 183 4XY -0.25581 -0.00083 -0.04845 -0.06469 0.06149 184 4XZ 0.06351 0.11847 0.00502 -0.08336 -0.05082 185 4YZ -0.02042 0.03028 0.26679 -0.16967 -0.07438 186 16 H 1S -0.06601 0.25668 0.16446 0.09903 0.04338 187 2S -0.16911 0.04352 0.20989 -0.05237 -0.10351 188 3PX 0.23018 0.06266 -0.03603 -0.05613 -0.00357 189 3PY -0.02849 0.26659 -0.04479 0.08744 -0.06294 190 3PZ -0.00323 -0.04026 0.08416 0.29328 0.26651 191 17 H 1S 0.03265 -0.09362 -0.04152 -0.09198 -0.01690 192 2S 0.25296 -0.10134 0.02433 0.01984 0.59454 193 3PX -0.16912 0.05146 -0.05164 0.01046 0.02839 194 3PY 0.02050 -0.11894 -0.23343 -0.10507 -0.09876 195 3PZ -0.00868 -0.00441 0.06628 0.03062 -0.08064 196 18 H 1S -0.03264 -0.09362 0.04150 -0.09196 0.01699 197 2S -0.25298 -0.10140 -0.02430 0.01928 -0.59458 198 3PX 0.16913 0.05149 0.05171 0.01047 -0.02841 199 3PY 0.02047 0.11890 -0.23339 0.10500 -0.09885 200 3PZ 0.00867 -0.00443 -0.06627 0.03070 0.08062 201 19 H 1S 0.06598 0.25664 -0.16450 0.09903 -0.04349 202 2S 0.16913 0.04350 -0.20994 -0.05234 0.10356 203 3PX -0.23019 0.06264 0.03609 -0.05615 0.00361 204 3PY -0.02845 -0.26660 -0.04472 -0.08751 -0.06282 205 3PZ 0.00321 -0.04029 -0.08409 0.29302 -0.26680 206 20 H 1S 0.10411 -0.07372 -0.01285 0.03128 -0.14003 207 2S 0.11776 -0.03039 0.09976 0.03385 -0.03830 208 3PX 0.06577 0.13301 0.08794 -0.13118 0.02047 209 3PY 0.08842 -0.19909 0.04611 0.18353 -0.04179 210 3PZ 0.10712 -0.03999 0.07660 -0.03531 -0.11667 211 21 H 1S -0.16555 -0.01903 0.07050 -0.04140 0.03301 212 2S 0.00258 0.08775 -0.06116 0.00051 0.22920 213 3PX -0.00496 0.01453 -0.14793 0.17663 0.15717 214 3PY 0.09280 0.15750 -0.11504 -0.22858 -0.11536 215 3PZ 0.15112 -0.03921 0.00032 0.14408 0.05919 216 22 H 1S -0.10411 -0.07370 0.01288 0.03140 0.14000 217 2S -0.11780 -0.03041 -0.09977 0.03388 0.03826 218 3PX -0.06577 0.13300 -0.08798 -0.13119 -0.02036 219 3PY 0.08846 0.19910 0.04606 -0.18360 -0.04162 220 3PZ -0.10714 -0.03999 -0.07664 -0.03523 0.11671 221 23 H 1S 0.16555 -0.01906 -0.07049 -0.04131 -0.03297 222 2S -0.00256 0.08773 0.06117 0.00033 -0.22920 223 3PX 0.00500 0.01454 0.14799 0.17647 -0.15737 224 3PY 0.09278 -0.15752 -0.11502 0.22845 -0.11559 225 3PZ -0.15113 -0.03922 -0.00030 0.14397 -0.05934 166 167 168 169 170 V V V V V Eigenvalues -- 2.37542 2.40445 2.41223 2.44533 2.44855 1 1 C 1S 0.02114 0.02780 -0.00311 0.02093 0.00581 2 2S 0.34147 0.36524 0.22071 -0.01958 0.18581 3 2PX -0.04184 -0.18978 0.01478 -0.06283 0.02604 4 2PY 0.06599 -0.06444 0.01709 0.08639 0.00825 5 2PZ -0.01778 -0.02761 0.05882 -0.03936 0.07511 6 3S -0.87790 -0.94710 -0.24122 -0.65950 -0.52887 7 3PX 1.01625 -0.04194 -0.05536 -0.42393 -0.08585 8 3PY 0.30305 -1.28309 -0.00549 -0.11317 -0.05655 9 3PZ 0.55059 0.80471 -0.19345 -0.12371 -1.17305 10 4XX -0.17412 0.01117 0.02161 -0.15801 -0.00763 11 4YY 0.06904 -0.07144 -0.04716 0.13158 0.02907 12 4ZZ 0.06346 0.04241 -0.06080 0.06428 -0.07360 13 4XY 0.27496 -0.14966 0.01698 0.00400 0.02718 14 4XZ 0.11463 0.03617 0.05093 0.02263 -0.05408 15 4YZ -0.01107 -0.15320 -0.01438 0.02984 -0.05386 16 2 O 1S 0.00696 0.00237 0.00800 -0.03455 -0.00914 17 2S 0.36430 -0.21009 -0.03271 -0.51092 0.03363 18 2PX -0.05006 -0.00816 0.02316 -0.01576 -0.03181 19 2PY 0.04717 -0.13235 -0.01363 -0.09308 -0.00772 20 2PZ 0.02919 0.01093 -0.02646 0.00791 -0.02567 21 3S -1.05247 0.30661 -0.03708 1.72657 0.25212 22 3PX 0.04578 0.24966 -0.12826 -0.18987 -0.09975 23 3PY -0.28151 0.47756 -0.05902 0.69254 0.02814 24 3PZ -0.20219 -0.02723 0.02396 -0.08850 0.11263 25 4XX 0.02062 -0.17112 -0.02372 -0.18462 0.05725 26 4YY -0.10739 0.15146 0.04360 0.16684 -0.03262 27 4ZZ 0.18763 -0.01147 0.01369 -0.20551 -0.08395 28 4XY 0.08137 -0.12318 -0.01299 -0.11828 -0.05260 29 4XZ 0.14721 0.14306 -0.09789 0.09790 -0.12492 30 4YZ -0.03961 -0.11152 0.04267 0.00880 0.06190 31 3 C 1S 0.00000 0.00000 -0.01114 0.02284 0.00003 32 2S 0.00000 -0.00004 -0.12066 -0.15894 -0.00018 33 2PX 0.00001 0.00002 0.07140 0.20967 0.00026 34 2PY -0.14195 0.14337 -0.00001 0.00000 -0.02227 35 2PZ 0.00001 0.00001 -0.00570 0.20200 0.00025 36 3S -0.00010 0.00005 0.40771 -0.98048 -0.00130 37 3PX 0.00004 -0.00002 -0.15683 0.48207 0.00062 38 3PY -0.43475 0.30915 -0.00005 -0.00005 -0.00706 39 3PZ 0.00000 0.00002 -0.10691 0.39169 0.00048 40 4XX 0.00000 -0.00001 -0.07697 -0.07855 -0.00009 41 4YY 0.00000 0.00003 0.10156 0.18178 0.00020 42 4ZZ 0.00001 -0.00001 0.01523 -0.03520 -0.00003 43 4XY 0.00982 0.12942 0.00000 -0.00003 0.03315 44 4XZ -0.00001 0.00001 0.05618 -0.12762 -0.00016 45 4YZ 0.00439 -0.09698 0.00001 -0.00002 0.03703 46 4 C 1S -0.02114 -0.02780 -0.00313 0.02095 -0.00575 47 2S -0.34151 -0.36527 0.22064 -0.01911 -0.18591 48 2PX 0.04183 0.18981 0.01478 -0.06284 -0.02619 49 2PY 0.06598 -0.06447 -0.01710 -0.08641 0.00804 50 2PZ 0.01777 0.02760 0.05884 -0.03919 -0.07520 51 3S 0.87797 0.94706 -0.24057 -0.66086 0.52735 52 3PX -1.01638 0.04174 -0.05561 -0.42415 0.08484 53 3PY 0.30320 -1.28296 0.00526 0.11359 -0.05633 54 3PZ -0.55062 -0.80489 -0.19356 -0.12636 1.17282 55 4XX 0.17411 -0.01115 0.02161 -0.15804 0.00723 56 4YY -0.06900 0.07144 -0.04711 0.13164 -0.02870 57 4ZZ -0.06349 -0.04245 -0.06086 0.06414 0.07376 58 4XY 0.27495 -0.14970 -0.01693 -0.00410 0.02718 59 4XZ -0.11458 -0.03623 0.05091 0.02245 0.05415 60 4YZ -0.01112 -0.15319 0.01433 -0.02964 -0.05396 61 5 H 1S 0.00001 -0.00001 -0.05665 0.05852 0.00008 62 2S 0.00001 -0.00001 0.03209 -0.06111 -0.00006 63 3PX -0.00002 -0.00002 -0.05068 -0.22067 -0.00027 64 3PY 0.24176 -0.03552 0.00003 0.00002 -0.01626 65 3PZ 0.00001 0.00000 0.01218 0.04409 0.00005 66 6 H 1S 0.00000 0.00001 0.01590 0.03611 0.00004 67 2S -0.00001 -0.00001 -0.03803 -0.04272 -0.00005 68 3PX 0.00000 0.00001 0.07440 -0.00158 -0.00001 69 3PY 0.27614 -0.27367 0.00003 0.00003 -0.01637 70 3PZ 0.00002 -0.00002 -0.00437 -0.16109 -0.00019 71 7 O 1S -0.00697 -0.00237 0.00799 -0.03457 0.00905 72 2S -0.36438 0.21007 -0.03277 -0.51085 -0.03491 73 2PX 0.05006 0.00814 0.02316 -0.01586 0.03177 74 2PY 0.04718 -0.13233 0.01363 0.09312 -0.00749 75 2PZ -0.02918 -0.01094 -0.02646 0.00786 0.02569 76 3S 1.05279 -0.30650 -0.03688 1.72721 -0.24781 77 3PX -0.04582 -0.24968 -0.12824 -0.19005 0.09932 78 3PY -0.28165 0.47750 0.05901 -0.69272 0.02640 79 3PZ 0.20217 0.02724 0.02401 -0.08831 -0.11282 80 4XX -0.02063 0.17110 -0.02373 -0.18448 -0.05771 81 4YY 0.10739 -0.15142 0.04361 0.16677 0.03301 82 4ZZ -0.18768 0.01143 0.01366 -0.20574 0.08348 83 4XY 0.08140 -0.12315 0.01299 0.11844 -0.05233 84 4XZ -0.14718 -0.14309 -0.09792 0.09769 0.12518 85 4YZ -0.03959 -0.11154 -0.04268 -0.00891 0.06187 86 8 H 1S -0.18101 -0.20608 0.01238 -0.02316 0.12170 87 2S -0.37269 -0.11235 -0.05791 0.04572 0.39660 88 3PX 0.10714 -0.03061 0.11113 0.32276 0.07791 89 3PY -0.04827 0.10327 0.05508 -0.26053 -0.10352 90 3PZ -0.08660 0.08763 0.02358 -0.09211 -0.03918 91 9 H 1S 0.18099 0.20605 0.01244 -0.02291 -0.12175 92 2S 0.37266 0.11232 -0.05786 0.04670 -0.39648 93 3PX -0.10710 0.03068 0.11110 0.32298 -0.07710 94 3PY -0.04820 0.10331 -0.05508 0.26075 -0.10278 95 3PZ 0.08657 -0.08764 0.02358 -0.09217 0.03890 96 10 C 1S 0.00805 0.01787 -0.00231 0.00327 0.00202 97 2S -0.04457 0.16067 -0.02137 -0.04987 0.02345 98 2PX 0.01657 0.01807 -0.05987 -0.02977 0.02900 99 2PY -0.04802 -0.00427 -0.02641 0.01142 -0.10412 100 2PZ -0.02814 0.06551 0.03270 0.02105 0.04265 101 3S 0.35402 -0.40464 -0.09379 0.03762 -0.54866 102 3PX -0.03027 0.13142 -0.07946 0.03406 -0.14517 103 3PY 0.18456 0.17688 0.08425 0.03426 -0.62965 104 3PZ 0.06866 0.31219 -0.02430 0.05572 -0.59151 105 4XX 0.04984 0.17864 -0.04188 0.06488 0.13042 106 4YY -0.06605 0.04903 0.01507 -0.08731 -0.10267 107 4ZZ 0.00258 -0.13834 0.02993 0.08084 0.00131 108 4XY 0.10635 0.08307 0.19850 0.03500 0.19033 109 4XZ 0.14571 0.01775 -0.33427 0.00567 0.23836 110 4YZ -0.13457 0.12933 0.00185 0.02557 0.15325 111 11 C 1S -0.00804 -0.01786 -0.00232 0.00326 -0.00202 112 2S 0.04455 -0.16062 -0.02141 -0.04988 -0.02362 113 2PX -0.01657 -0.01807 -0.05987 -0.02970 -0.02908 114 2PY -0.04803 -0.00430 0.02637 -0.01121 -0.10413 115 2PZ 0.02816 -0.06549 0.03272 0.02113 -0.04261 116 3S -0.35410 0.40433 -0.09325 0.03725 0.54893 117 3PX 0.03030 -0.13140 -0.07949 0.03366 0.14519 118 3PY 0.18455 0.17685 -0.08468 -0.03303 -0.62971 119 3PZ -0.06862 -0.31201 -0.02435 0.05378 0.59155 120 4XX -0.04980 -0.17855 -0.04190 0.06511 -0.13026 121 4YY 0.06605 -0.04907 0.01514 -0.08751 0.10244 122 4ZZ -0.00262 0.13830 0.02990 0.08086 -0.00110 123 4XY 0.10639 0.08308 -0.19845 -0.03552 0.19028 124 4XZ -0.14569 -0.01776 -0.33430 0.00631 -0.23830 125 4YZ -0.13455 0.12936 -0.00180 -0.02595 0.15321 126 12 C 1S 0.00775 -0.01853 -0.00819 -0.00574 -0.04424 127 2S -0.04970 -0.44317 -0.08153 -0.19310 -0.23011 128 2PX -0.04376 -0.06036 0.00504 -0.02735 -0.03764 129 2PY 0.01187 0.11287 -0.00095 0.02886 0.03417 130 2PZ -0.06970 0.02382 -0.02355 0.01059 0.05599 131 3S 0.01839 1.26300 0.37794 0.41065 1.39761 132 3PX -0.51136 0.35032 -0.10597 0.17509 -1.24817 133 3PY -0.33583 -0.53548 -0.05323 -0.10780 0.00756 134 3PZ 0.34667 -0.95007 0.03048 -0.23642 -0.21433 135 4XX 0.07670 0.08534 0.02823 0.00632 -0.05328 136 4YY 0.02925 -0.01471 0.01080 0.00921 -0.09445 137 4ZZ -0.08415 0.01160 -0.03114 0.05571 0.15508 138 4XY 0.02689 0.02388 -0.04831 0.02120 0.08418 139 4XZ 0.05225 -0.09432 0.04241 0.02484 0.05360 140 4YZ 0.06373 0.09487 -0.00035 -0.08830 -0.04317 141 13 C 1S 0.05986 0.07051 0.01178 0.00799 -0.00471 142 2S 0.54420 0.58435 -0.00343 0.10107 0.05547 143 2PX 0.05694 0.10002 -0.02160 0.00545 -0.08366 144 2PY 0.03926 0.07602 -0.01571 -0.02091 -0.10726 145 2PZ -0.01285 -0.15018 -0.00704 -0.01492 0.00595 146 3S -2.34586 -2.92028 -0.21583 -0.26202 -0.28602 147 3PX -0.71687 -0.99764 -0.07389 -0.22265 -0.72044 148 3PY 0.89567 1.14344 -0.03584 -0.02463 -1.17033 149 3PZ 0.12497 0.91437 -0.07892 0.13493 -0.47467 150 4XX -0.05971 0.09718 -0.02811 -0.05849 -0.24201 151 4YY -0.12847 -0.19134 0.02037 -0.02144 0.24838 152 4ZZ 0.15662 0.08195 0.05112 0.07899 -0.01064 153 4XY 0.15598 0.10251 -0.04299 -0.03627 -0.00283 154 4XZ 0.00345 -0.06636 0.02437 0.05374 -0.06318 155 4YZ 0.02730 0.13402 0.01829 0.07647 -0.10187 156 14 C 1S -0.05986 -0.07051 0.01177 0.00799 0.00473 157 2S -0.54419 -0.58434 -0.00354 0.10137 -0.05522 158 2PX -0.05693 -0.10000 -0.02163 0.00524 0.08366 159 2PY 0.03925 0.07601 0.01572 0.02119 -0.10721 160 2PZ 0.01287 0.15016 -0.00705 -0.01496 -0.00598 161 3S 2.34590 2.92037 -0.21569 -0.26360 0.28533 162 3PX 0.71698 0.99776 -0.07383 -0.22477 0.71976 163 3PY 0.89560 1.14336 0.03592 0.02741 -1.17030 164 3PZ -0.12496 -0.91428 -0.07895 0.13379 0.47494 165 4XX 0.05973 -0.09711 -0.02809 -0.05912 0.24184 166 4YY 0.12844 0.19130 0.02037 -0.02082 -0.24843 167 4ZZ -0.15660 -0.08197 0.05111 0.07897 0.01086 168 4XY 0.15597 0.10250 0.04301 0.03625 -0.00278 169 4XZ -0.00341 0.06638 0.02437 0.05353 0.06334 170 4YZ 0.02726 0.13403 -0.01831 -0.07626 -0.10210 171 15 C 1S -0.00775 0.01853 -0.00819 -0.00588 0.04422 172 2S 0.04968 0.44312 -0.08165 -0.19387 0.22966 173 2PX 0.04379 0.06037 0.00505 -0.02744 0.03758 174 2PY 0.01183 0.11286 0.00092 -0.02897 0.03409 175 2PZ 0.06971 -0.02376 -0.02355 0.01074 -0.05597 176 3S -0.01851 -1.26282 0.37817 0.41532 -1.39678 177 3PX 0.51139 -0.35023 -0.10595 0.17190 1.24855 178 3PY -0.33573 -0.53543 0.05353 0.10828 0.00774 179 3PZ -0.34653 0.95028 0.03028 -0.23693 0.21359 180 4XX -0.07669 -0.08536 0.02826 0.00623 0.05330 181 4YY -0.02927 0.01470 0.01080 0.00894 0.09445 182 4ZZ 0.08419 -0.01155 -0.03116 0.05607 -0.15492 183 4XY 0.02691 0.02389 0.04833 -0.02142 0.08411 184 4XZ -0.05229 0.09429 0.04240 0.02498 -0.05354 185 4YZ 0.06373 0.09494 0.00032 0.08846 -0.04299 186 16 H 1S 0.04891 0.01045 -0.03185 -0.02121 -0.09687 187 2S 0.08301 0.07841 0.00340 -0.00855 -0.07832 188 3PX 0.21617 0.06277 0.16626 -0.19155 0.25932 189 3PY -0.02346 0.02407 -0.00585 0.01474 0.08379 190 3PZ -0.22535 0.17477 -0.01782 0.32195 0.20959 191 17 H 1S 0.06701 -0.11093 0.02578 -0.00556 -0.13518 192 2S -0.04851 0.15470 0.03173 -0.02704 0.01295 193 3PX 0.14341 0.05460 0.64400 -0.01840 0.15241 194 3PY -0.06282 -0.10119 0.01215 0.22672 0.13559 195 3PZ 0.10183 -0.12718 -0.02740 -0.12127 -0.24416 196 18 H 1S -0.06701 0.11095 0.02578 -0.00590 0.13515 197 2S 0.04851 -0.15472 0.03166 -0.02716 -0.01301 198 3PX -0.14350 -0.05461 0.64398 -0.01801 -0.15246 199 3PY -0.06280 -0.10124 -0.01215 -0.22706 0.13508 200 3PZ -0.10182 0.12715 -0.02738 -0.12186 0.24390 201 19 H 1S -0.04889 -0.01044 -0.03181 -0.02145 0.09683 202 2S -0.08297 -0.07839 0.00347 -0.00867 0.07830 203 3PX -0.21626 -0.06279 0.16625 -0.19083 -0.25986 204 3PY -0.02348 0.02408 0.00585 -0.01497 0.08377 205 3PZ 0.22532 -0.17480 -0.01780 0.32246 -0.20880 206 20 H 1S -0.11251 0.07583 0.03709 -0.02522 -0.09853 207 2S 0.27895 0.30300 -0.01481 -0.04795 0.03482 208 3PX 0.13432 0.06815 -0.03379 0.02366 -0.03381 209 3PY -0.05502 -0.10890 0.07230 -0.06604 0.27031 210 3PZ 0.13945 0.23983 -0.01149 -0.01731 0.00616 211 21 H 1S -0.13288 -0.38799 -0.01198 0.04148 0.03413 212 2S -0.17182 -0.28899 0.00631 0.06713 -0.08154 213 3PX -0.18398 -0.09035 0.06240 0.07744 -0.13619 214 3PY -0.04144 -0.11318 -0.06969 -0.03836 0.17285 215 3PZ -0.03663 0.12988 0.03501 0.00914 -0.08455 216 22 H 1S 0.11252 -0.07583 0.03710 -0.02547 0.09848 217 2S -0.27894 -0.30301 -0.01485 -0.04783 -0.03494 218 3PX -0.13435 -0.06814 -0.03381 0.02359 0.03388 219 3PY -0.05501 -0.10884 -0.07230 0.06538 0.27047 220 3PZ -0.13943 -0.23983 -0.01152 -0.01725 -0.00619 221 23 H 1S 0.13287 0.38800 -0.01196 0.04148 -0.03403 222 2S 0.17181 0.28900 0.00634 0.06687 0.08171 223 3PX 0.18399 0.09030 0.06242 0.07708 0.13646 224 3PY -0.04139 -0.11320 0.06967 0.03788 0.17299 225 3PZ 0.03665 -0.12992 0.03501 0.00894 0.08461 171 172 173 174 175 V V V V V Eigenvalues -- 2.47515 2.48841 2.48948 2.52981 2.55291 1 1 C 1S 0.00516 0.00029 -0.01689 -0.00829 0.00569 2 2S 0.04887 0.07837 -0.26621 -0.27403 0.21671 3 2PX -0.05870 -0.02051 -0.16775 -0.25065 -0.03817 4 2PY 0.04994 -0.07013 0.04413 -0.02439 0.10386 5 2PZ 0.02333 0.06405 0.05608 0.02692 0.07131 6 3S -0.08201 -0.54816 1.62054 1.82663 -0.11988 7 3PX -0.28039 -0.38124 -0.75989 -1.02662 -0.14966 8 3PY -0.12793 0.45755 0.32452 -0.31448 -0.40973 9 3PZ -0.15413 -0.13948 -0.00223 1.08850 -0.27247 10 4XX -0.07943 -0.00944 -0.07775 0.11033 -0.12493 11 4YY 0.05347 -0.09759 0.07253 -0.20925 0.05688 12 4ZZ -0.01290 0.12996 0.03188 0.10842 -0.04756 13 4XY 0.03415 -0.02513 -0.08156 0.14630 0.03015 14 4XZ -0.00608 -0.06734 -0.13348 -0.20615 -0.08423 15 4YZ 0.02865 -0.15066 0.13987 0.10340 0.05226 16 2 O 1S -0.01979 -0.00729 -0.02639 0.00827 -0.02078 17 2S -0.16560 -0.31065 -0.23923 -0.02273 -0.35114 18 2PX -0.02755 0.04220 -0.04450 0.06471 -0.06358 19 2PY -0.03779 -0.01742 -0.03338 -0.00936 -0.05565 20 2PZ 0.01592 -0.00656 0.00502 0.05397 0.01959 21 3S 0.71320 0.98866 0.87438 -0.24661 1.11036 22 3PX -0.05226 -0.39417 0.11240 -0.25821 0.20742 23 3PY 0.30132 0.14082 0.29193 0.01842 0.56447 24 3PZ -0.06213 -0.11703 0.05464 -0.30913 -0.10347 25 4XX -0.05109 -0.16437 -0.00667 0.13466 0.08636 26 4YY 0.02497 0.22743 0.02502 -0.02731 0.14990 27 4ZZ -0.09645 -0.13288 -0.17693 -0.01092 -0.33122 28 4XY -0.07190 -0.04586 -0.02828 -0.11868 0.25204 29 4XZ 0.06174 -0.14945 0.19891 0.06342 -0.02590 30 4YZ -0.01878 -0.03134 0.06983 -0.02964 -0.18523 31 3 C 1S 0.00559 0.00142 0.00000 0.00000 0.02365 32 2S 0.00816 0.00472 -0.00001 0.00001 -0.20866 33 2PX 0.03378 0.05454 0.00004 -0.00002 0.13515 34 2PY 0.00001 -0.00013 0.21820 -0.10283 0.00114 35 2PZ 0.07471 0.11865 0.00008 -0.00003 0.25102 36 3S -0.45931 0.01999 0.00006 0.00013 -0.88398 37 3PX 0.17477 0.50149 0.00033 -0.00002 -0.36129 38 3PY 0.00004 -0.00033 0.50497 -0.48443 0.00252 39 3PZ 0.15180 0.17232 0.00010 -0.00009 1.02440 40 4XX -0.01271 -0.16235 -0.00013 -0.00003 0.35034 41 4YY 0.03574 0.38886 0.00026 0.00000 -0.00214 42 4ZZ -0.02703 -0.20391 -0.00011 0.00003 -0.28717 43 4XY 0.00001 0.00008 -0.11520 -0.19087 -0.00061 44 4XZ -0.04454 -0.12523 -0.00007 0.00001 -0.10806 45 4YZ 0.00000 0.00004 -0.02015 0.04185 0.00034 46 4 C 1S 0.00516 0.00026 0.01689 0.00829 0.00555 47 2S 0.04892 0.07799 0.26632 0.27397 0.21635 48 2PX -0.05876 -0.02067 0.16775 0.25069 -0.03690 49 2PY -0.04994 0.07007 0.04422 -0.02441 -0.10361 50 2PZ 0.02334 0.06415 -0.05600 -0.02694 0.07109 51 3S -0.08212 -0.54586 -1.62142 -1.82700 -0.12111 52 3PX -0.28049 -0.38213 0.75945 1.02668 -0.15384 53 3PY 0.12805 -0.45830 0.32398 -0.31447 0.41392 54 3PZ -0.15413 -0.13955 0.00207 -1.08860 -0.27332 55 4XX -0.07944 -0.00954 0.07773 -0.11031 -0.12453 56 4YY 0.05344 -0.09747 -0.07266 0.20923 0.05706 57 4ZZ -0.01287 0.12999 -0.03171 -0.10839 -0.04791 58 4XY -0.03420 0.02529 -0.08156 0.14629 -0.03027 59 4XZ -0.00611 -0.06746 0.13341 0.20617 -0.08415 60 4YZ -0.02864 0.15042 0.14006 0.10343 -0.05184 61 5 H 1S 0.02406 0.09504 0.00005 -0.00001 0.00851 62 2S 0.00094 -0.20317 -0.00011 0.00003 -0.54702 63 3PX -0.05871 -0.17164 -0.00014 -0.00002 0.25122 64 3PY -0.00002 0.00017 -0.26698 0.19412 -0.00167 65 3PZ 0.02189 0.11526 0.00005 -0.00001 0.19653 66 6 H 1S 0.02044 -0.03400 -0.00002 0.00000 0.06121 67 2S 0.00794 -0.21855 -0.00016 -0.00003 0.54600 68 3PX -0.02421 0.00602 0.00002 0.00002 -0.22605 69 3PY -0.00004 0.00011 -0.14682 0.42886 -0.00087 70 3PZ -0.04694 -0.16219 -0.00009 0.00005 -0.44766 71 7 O 1S -0.01979 -0.00732 0.02638 -0.00827 -0.02059 72 2S -0.16559 -0.31092 0.23887 0.02283 -0.34857 73 2PX -0.02755 0.04215 0.04455 -0.06471 -0.06372 74 2PY 0.03779 0.01745 -0.03334 -0.00935 0.05558 75 2PZ 0.01593 -0.00655 -0.00503 -0.05397 0.01981 76 3S 0.71320 0.98969 -0.87318 0.24640 1.10387 77 3PX -0.05233 -0.39402 -0.11289 0.25819 0.20704 78 3PY -0.30133 -0.14108 0.29175 0.01847 -0.56304 79 3PZ -0.06223 -0.11695 -0.05477 0.30910 -0.10540 80 4XX -0.05106 -0.16440 0.00642 -0.13468 0.08602 81 4YY 0.02495 0.22746 -0.02473 0.02729 0.15034 82 4ZZ -0.09646 -0.13306 0.17680 0.01097 -0.32993 83 4XY 0.07193 0.04588 -0.02816 -0.11859 -0.25123 84 4XZ 0.06179 -0.14924 -0.19909 -0.06339 -0.02744 85 4YZ 0.01880 0.03129 0.06983 -0.02965 0.18658 86 8 H 1S -0.02704 0.03036 0.15733 0.03046 -0.06452 87 2S -0.05367 0.06434 0.04549 -0.19482 -0.08296 88 3PX 0.08871 0.12833 0.02162 -0.08547 -0.04398 89 3PY -0.08683 0.47375 0.02843 0.11603 -0.24648 90 3PZ -0.00461 0.18709 -0.05630 -0.02711 -0.00882 91 9 H 1S -0.02704 0.03058 -0.15728 -0.03045 -0.06419 92 2S -0.05366 0.06435 -0.04540 0.19483 -0.08200 93 3PX 0.08872 0.12833 -0.02140 0.08549 -0.04496 94 3PY 0.08683 -0.47381 0.02790 0.11602 0.24604 95 3PZ -0.00462 0.18697 0.05650 0.02713 -0.00787 96 10 C 1S -0.01334 -0.01739 -0.04814 -0.00978 0.00004 97 2S -0.22922 -0.25794 -0.07759 -0.00872 -0.13687 98 2PX -0.02086 -0.00521 -0.00141 -0.01751 -0.00960 99 2PY -0.07221 -0.08746 0.36242 -0.01245 -0.01829 100 2PZ 0.05416 0.01778 -0.11003 -0.04122 0.06593 101 3S 0.22058 0.48587 3.50131 1.83135 -0.04201 102 3PX -0.04080 0.07480 -0.06125 -0.12369 0.07294 103 3PY 0.08048 0.12459 2.25076 0.79991 -0.02720 104 3PZ -0.28472 -0.38673 -0.41224 -0.89516 0.03305 105 4XX -0.07073 -0.06899 -0.37605 -0.03387 0.01425 106 4YY 0.16956 0.05262 0.41835 -0.01815 0.10387 107 4ZZ -0.10535 0.06032 -0.07037 0.04984 -0.09156 108 4XY 0.04074 -0.05049 0.10808 -0.21756 -0.00283 109 4XZ 0.00310 0.08089 0.16233 -0.20747 -0.02211 110 4YZ -0.03877 0.03602 -0.05714 0.08405 -0.03259 111 11 C 1S -0.01334 -0.01744 0.04812 0.00979 0.00025 112 2S -0.22928 -0.25803 0.07731 0.00877 -0.13624 113 2PX -0.02085 -0.00521 0.00143 0.01751 -0.00947 114 2PY 0.07222 0.08707 0.36250 -0.01248 0.01757 115 2PZ 0.05416 0.01767 0.11007 0.04122 0.06737 116 3S 0.22108 0.48969 -3.50075 -1.83148 -0.05334 117 3PX -0.04085 0.07478 0.06150 0.12371 0.07425 118 3PY -0.08061 -0.12699 2.25060 0.79983 0.02391 119 3PZ -0.28508 -0.38716 0.41189 0.89523 0.04602 120 4XX -0.07073 -0.06939 0.37599 0.03386 0.01489 121 4YY 0.16955 0.05306 -0.41832 0.01814 0.10533 122 4ZZ -0.10533 0.06025 0.07045 -0.04983 -0.09281 123 4XY -0.04073 0.05035 0.10804 -0.21758 0.00133 124 4XZ 0.00315 0.08106 -0.16228 0.20743 -0.02167 125 4YZ 0.03877 -0.03596 -0.05718 0.08405 0.03266 126 12 C 1S 0.00522 -0.00829 -0.05256 -0.10502 -0.00611 127 2S 0.15580 0.04449 -0.80212 -1.13620 -0.03091 128 2PX -0.02687 -0.06591 0.03569 0.01099 0.02279 129 2PY -0.02031 -0.02603 0.08872 0.16657 0.04409 130 2PZ -0.02941 -0.06822 0.09528 0.01136 -0.00537 131 3S -0.48839 0.15914 2.77402 4.72771 0.05124 132 3PX 0.24472 -0.27140 -0.53841 0.44099 -0.13571 133 3PY 0.14554 0.40714 -1.74293 -1.92290 -0.41702 134 3PZ 0.21759 -0.34466 -0.88039 -0.97437 0.22607 135 4XX -0.07187 0.02633 0.09514 0.16942 -0.01443 136 4YY 0.02067 -0.02133 0.10022 -0.00811 0.01065 137 4ZZ -0.00081 -0.06516 -0.09291 0.00222 0.03531 138 4XY 0.05576 0.09136 -0.00259 -0.03602 -0.12677 139 4XZ 0.00416 0.15113 -0.04078 0.14821 0.09238 140 4YZ 0.13241 0.07043 -0.01499 0.09536 0.01382 141 13 C 1S -0.00301 0.02361 0.00544 0.03490 0.00631 142 2S 0.08065 0.21330 0.15249 0.18766 -0.03893 143 2PX 0.03443 0.03116 -0.14797 -0.14082 -0.02829 144 2PY 0.02556 -0.07449 -0.04100 -0.01899 -0.02094 145 2PZ 0.04786 -0.00564 -0.06532 -0.15728 0.01256 146 3S 0.13927 -0.63530 -1.49324 -2.07259 -0.02763 147 3PX -0.01686 -0.34048 -0.69080 -1.23015 0.00397 148 3PY -0.09118 -0.14758 -0.26249 -0.01309 0.14306 149 3PZ -0.08802 -0.02870 -0.47176 0.47448 -0.08436 150 4XX 0.05988 -0.12588 -0.11876 -0.12904 -0.07295 151 4YY -0.09138 0.01209 0.16168 0.02073 0.05482 152 4ZZ 0.00985 0.04887 -0.05478 0.11353 0.05612 153 4XY 0.03613 -0.11937 0.09412 0.05407 -0.00563 154 4XZ 0.09527 -0.05024 -0.06644 -0.14624 -0.04479 155 4YZ 0.05474 -0.00563 0.14084 0.00907 0.03884 156 14 C 1S -0.00300 0.02360 -0.00541 -0.03491 0.00616 157 2S 0.08072 0.21337 -0.15221 -0.18768 -0.04003 158 2PX 0.03439 0.03098 0.14802 0.14085 -0.02775 159 2PY -0.02555 0.07452 -0.04093 -0.01904 0.02134 160 2PZ 0.04784 -0.00568 0.06530 0.15727 0.01266 161 3S 0.13871 -0.63661 1.49252 2.07281 -0.01823 162 3PX -0.01720 -0.34085 0.69039 1.23023 0.00477 163 3PY 0.09132 0.14782 -0.26239 -0.01317 -0.13628 164 3PZ -0.08806 -0.02944 0.47176 -0.47443 -0.08827 165 4XX 0.05981 -0.12594 0.11865 0.12913 -0.07311 166 4YY -0.09133 0.01222 -0.16170 -0.02077 0.05542 167 4ZZ 0.00986 0.04881 0.05483 -0.11358 0.05551 168 4XY -0.03617 0.11930 0.09420 0.05400 0.00727 169 4XZ 0.09523 -0.05029 0.06641 0.14626 -0.04511 170 4YZ -0.05474 0.00546 0.14083 0.00908 -0.04032 171 15 C 1S 0.00519 -0.00834 0.05255 0.10502 -0.00593 172 2S 0.15559 0.04362 0.80213 1.13620 -0.02540 173 2PX -0.02687 -0.06584 -0.03575 -0.01095 0.02298 174 2PY 0.02028 0.02595 0.08877 0.16659 -0.04329 175 2PZ -0.02940 -0.06812 -0.09534 -0.01135 -0.00607 176 3S -0.48739 0.16191 -2.77366 -4.72745 0.03664 177 3PX 0.24446 -0.27194 0.53810 -0.44077 -0.13716 178 3PY -0.14520 -0.40516 -1.74347 -1.92298 0.40683 179 3PZ 0.21747 -0.34545 0.87981 0.97429 0.21717 180 4XX -0.07185 0.02645 -0.09514 -0.16944 -0.01298 181 4YY 0.02067 -0.02119 -0.10022 0.00812 0.00959 182 4ZZ -0.00081 -0.06528 0.09286 -0.00218 0.03328 183 4XY -0.05576 -0.09133 -0.00271 -0.03605 0.12629 184 4XZ 0.00417 0.15104 0.04090 -0.14832 0.09117 185 4YZ -0.13242 -0.07043 -0.01508 0.09540 -0.01513 186 16 H 1S -0.01595 -0.09489 0.03434 -0.07340 0.06308 187 2S 0.03087 -0.11130 0.42154 0.32961 0.12994 188 3PX -0.30915 0.14893 0.14074 -0.14710 0.19255 189 3PY -0.00360 -0.00683 -0.07103 0.08630 0.03984 190 3PZ -0.32969 -0.01195 0.06808 0.11557 -0.08271 191 17 H 1S 0.01574 -0.00142 0.05201 -0.08768 -0.01075 192 2S 0.09298 0.12703 -0.40029 -0.23419 -0.03283 193 3PX 0.04791 -0.15968 0.09600 -0.13492 -0.01653 194 3PY -0.28194 -0.02400 -0.17362 -0.04602 -0.10382 195 3PZ 0.18857 0.04711 0.27857 -0.00140 0.09911 196 18 H 1S 0.01572 -0.00135 -0.05201 0.08769 -0.01035 197 2S 0.09289 0.12661 0.40044 0.23420 -0.03011 198 3PX 0.04798 -0.15958 -0.09613 0.13496 -0.01652 199 3PY 0.28191 0.02422 -0.17359 -0.04605 0.10592 200 3PZ 0.18856 0.04742 -0.27855 0.00137 0.09943 201 19 H 1S -0.01597 -0.09483 -0.03446 0.07338 0.06289 202 2S 0.03094 -0.11084 -0.42168 -0.32963 0.12748 203 3PX -0.30908 0.14906 -0.14065 0.14696 0.19282 204 3PY 0.00361 0.00692 -0.07100 0.08630 -0.04002 205 3PZ -0.32969 -0.01191 -0.06807 -0.11559 -0.08226 206 20 H 1S 0.01816 0.01789 -0.07989 0.07687 -0.00645 207 2S 0.01209 -0.02302 -0.06369 0.18606 0.00968 208 3PX 0.13324 0.06029 -0.02331 -0.02683 -0.11173 209 3PY -0.19748 -0.00812 0.07819 0.21366 0.15622 210 3PZ 0.10997 -0.04195 -0.09213 0.10849 -0.05504 211 21 H 1S -0.00268 0.05935 -0.08079 -0.19507 -0.01489 212 2S -0.04404 0.04481 0.07350 -0.36811 -0.05610 213 3PX 0.18712 0.06884 0.00433 -0.16108 -0.05736 214 3PY -0.29857 -0.01799 0.15919 0.06929 0.03451 215 3PZ 0.10802 0.06111 0.02991 0.01964 0.00759 216 22 H 1S 0.01814 0.01778 0.07991 -0.07688 -0.00601 217 2S 0.01214 -0.02322 0.06365 -0.18605 0.00745 218 3PX 0.13327 0.06026 0.02340 0.02691 -0.11321 219 3PY 0.19740 0.00808 0.07823 0.21376 -0.15568 220 3PZ 0.11000 -0.04211 0.09209 -0.10845 -0.05601 221 23 H 1S -0.00272 0.05933 0.08087 0.19507 -0.01454 222 2S -0.04411 0.04501 -0.07344 0.36811 -0.05361 223 3PX 0.18708 0.06892 -0.00424 0.16108 -0.05705 224 3PY 0.29850 0.01782 0.15921 0.06929 -0.03642 225 3PZ 0.10802 0.06113 -0.02986 -0.01966 0.00719 176 177 178 179 180 V V V V V Eigenvalues -- 2.55311 2.58018 2.59800 2.60374 2.62419 1 1 C 1S -0.01628 0.00148 0.01489 0.09000 0.01217 2 2S -0.04332 0.17790 0.42390 0.96737 0.06716 3 2PX 0.14405 -0.01946 -0.11051 0.10475 0.17131 4 2PY -0.03071 0.03780 -0.06573 -0.11827 -0.00577 5 2PZ -0.02492 0.03388 0.09608 0.06309 0.04696 6 3S -0.13103 -0.46912 -0.66431 -4.32562 -0.56344 7 3PX -0.54794 0.09183 -0.76616 0.44223 0.12394 8 3PY -0.53130 0.19543 -0.25743 -1.74887 0.31113 9 3PZ -0.09396 -0.22991 -0.92228 -1.04978 0.01722 10 4XX 0.04997 0.11231 0.04133 0.13145 -0.00194 11 4YY 0.01572 -0.11161 -0.11895 -0.38551 -0.06667 12 4ZZ -0.03802 -0.09205 -0.04603 0.10158 0.08285 13 4XY 0.01911 -0.00012 -0.19276 -0.06841 -0.02599 14 4XZ 0.00225 -0.17656 -0.03278 0.20094 0.29940 15 4YZ -0.05068 0.08228 -0.17498 -0.11401 -0.06518 16 2 O 1S 0.02269 0.00383 0.01353 0.00684 0.02832 17 2S 0.30680 0.07296 -0.01080 -0.04482 0.52890 18 2PX -0.01453 -0.01357 0.07857 -0.00972 -0.01753 19 2PY 0.00723 0.02615 0.00473 -0.04037 0.02823 20 2PZ 0.02709 0.02109 0.04104 -0.03612 0.07931 21 3S -0.78025 -0.26023 0.13479 0.37234 -1.57412 22 3PX -0.05895 -0.02849 -0.57575 -0.07861 0.04991 23 3PY -0.16523 -0.23531 -0.10858 0.09676 -0.73023 24 3PZ -0.24134 -0.13944 -0.23234 0.11887 -0.53495 25 4XX -0.03598 0.26364 0.05454 -0.05821 -0.00978 26 4YY 0.05695 -0.08155 0.02873 -0.08771 -0.09413 27 4ZZ 0.14902 -0.15906 0.00189 0.10819 0.19265 28 4XY -0.10537 0.15079 -0.24056 0.02092 0.02516 29 4XZ -0.18333 -0.07857 -0.24406 -0.12330 -0.05999 30 4YZ -0.16227 -0.07882 -0.14703 -0.06537 -0.42781 31 3 C 1S 0.00010 -0.01177 0.00000 0.00001 -0.06362 32 2S -0.00084 -0.13960 0.00001 0.00000 0.14962 33 2PX 0.00055 0.00443 0.00000 0.00002 -0.27939 34 2PY -0.28464 -0.00001 -0.31165 -0.03487 -0.00005 35 2PZ 0.00101 -0.05073 -0.00002 0.00001 -0.18306 36 3S -0.00361 0.65064 -0.00006 -0.00022 2.00758 37 3PX -0.00146 -0.74969 0.00009 0.00014 -1.08143 38 3PY -0.64305 -0.00002 -0.66550 0.10016 -0.00012 39 3PZ 0.00412 0.29924 -0.00014 -0.00008 0.23277 40 4XX 0.00142 0.20857 -0.00003 -0.00002 0.04961 41 4YY -0.00001 -0.02317 -0.00002 -0.00005 0.25664 42 4ZZ -0.00117 -0.13419 0.00005 0.00007 -0.32170 43 4XY 0.14316 0.00001 0.03934 0.27492 0.00005 44 4XZ -0.00044 0.02901 0.00000 0.00000 0.20382 45 4YZ -0.07977 0.00004 0.04177 0.12199 0.00003 46 4 C 1S 0.01633 0.00146 -0.01490 -0.09000 0.01215 47 2S 0.04508 0.17761 -0.42403 -0.96747 0.06718 48 2PX -0.14435 -0.01948 0.11052 -0.10480 0.17129 49 2PY -0.03157 -0.03785 -0.06569 -0.11825 0.00573 50 2PZ 0.02550 0.03383 -0.09612 -0.06310 0.04692 51 3S 0.13002 -0.46797 0.66471 4.32599 -0.56303 52 3PX 0.54673 0.09192 0.76617 -0.44233 0.12453 53 3PY -0.52803 -0.19595 -0.25743 -1.74889 -0.31126 54 3PZ 0.09172 -0.22950 0.92244 1.04974 0.01726 55 4XX -0.05098 0.11226 -0.04130 -0.13145 -0.00202 56 4YY -0.01526 -0.11147 0.11898 0.38555 -0.06656 57 4ZZ 0.03761 -0.09208 0.04601 -0.10158 0.08278 58 4XY 0.01889 0.00011 -0.19279 -0.06840 0.02574 59 4XZ -0.00294 -0.17657 0.03275 -0.20099 0.29936 60 4YZ -0.05113 -0.08228 -0.17495 -0.11395 0.06519 61 5 H 1S 0.00004 -0.09811 0.00001 0.00002 -0.17407 62 2S -0.00221 -0.28531 0.00008 0.00010 -0.49317 63 3PX 0.00103 0.29568 -0.00003 -0.00004 0.21117 64 3PY 0.41410 -0.00002 0.34564 -0.10780 0.00004 65 3PZ 0.00081 0.04627 -0.00001 -0.00004 0.17978 66 6 H 1S 0.00025 0.01682 0.00000 0.00000 0.02304 67 2S 0.00221 0.33133 -0.00006 -0.00005 0.27651 68 3PX -0.00091 -0.03643 0.00002 0.00002 -0.11374 69 3PY 0.23003 0.00000 0.26352 -0.25258 0.00002 70 3PZ -0.00180 -0.14671 0.00007 0.00004 -0.21150 71 7 O 1S -0.02286 0.00383 -0.01353 -0.00685 0.02831 72 2S -0.30966 0.07299 0.01085 0.04475 0.52897 73 2PX 0.01401 -0.01357 -0.07857 0.00972 -0.01757 74 2PY 0.00768 -0.02616 0.00473 -0.04037 -0.02825 75 2PZ -0.02693 0.02109 -0.04106 0.03610 0.07928 76 3S 0.78928 -0.26044 -0.13498 -0.37213 -1.57431 77 3PX 0.06061 -0.02838 0.57581 0.07862 0.05012 78 3PY -0.16982 0.23535 -0.10860 0.09665 0.73025 79 3PZ 0.24049 -0.13944 0.23243 -0.11874 -0.53471 80 4XX 0.03669 0.26363 -0.05459 0.05820 -0.00975 81 4YY -0.05572 -0.08152 -0.02871 0.08771 -0.09421 82 4ZZ -0.15174 -0.15907 -0.00184 -0.10819 0.19267 83 4XY -0.10744 -0.15081 -0.24056 0.02093 -0.02524 84 4XZ 0.18309 -0.07851 0.24404 0.12336 -0.05992 85 4YZ -0.16077 0.07882 -0.14710 -0.06545 0.42766 86 8 H 1S 0.04012 0.04389 0.04242 -0.10913 0.05633 87 2S 0.11871 -0.03855 0.39943 0.20323 0.13044 88 3PX -0.12211 -0.15433 -0.10003 -0.01564 0.15835 89 3PY 0.05460 0.06872 -0.13363 0.02076 0.16265 90 3PZ 0.11279 0.06859 0.02122 -0.01219 0.13430 91 9 H 1S -0.04064 0.04389 -0.04243 0.10911 0.05630 92 2S -0.11937 -0.03867 -0.39944 -0.20323 0.13047 93 3PX 0.12175 -0.15432 0.10006 0.01561 0.15851 94 3PY 0.05662 -0.06868 -0.13359 0.02079 -0.16264 95 3PZ -0.11284 0.06859 -0.02130 0.01217 0.13431 96 10 C 1S 0.02407 0.00597 -0.05198 -0.00272 0.01691 97 2S 0.06961 0.16585 -0.51903 -0.36305 0.27418 98 2PX 0.01659 0.00513 0.00191 0.00250 0.01442 99 2PY 0.09775 0.04614 0.17241 0.09500 0.07163 100 2PZ 0.17460 -0.03086 -0.10003 0.13080 -0.00425 101 3S -1.24714 -0.40411 3.67465 0.09284 -0.45578 102 3PX 0.15536 -0.04049 -0.04139 0.12566 -0.12617 103 3PY 0.48978 0.15457 1.62625 0.94317 -0.10506 104 3PZ 1.54944 0.14133 -1.96671 0.47776 0.36168 105 4XX 0.06728 0.04063 -0.19336 0.03197 0.06577 106 4YY 0.19089 -0.16832 0.14312 0.09454 -0.02412 107 4ZZ -0.15438 0.12569 0.07915 -0.03479 -0.11215 108 4XY 0.18645 0.03399 0.13985 -0.17300 0.01888 109 4XZ 0.04948 0.01877 0.06733 -0.04264 -0.03541 110 4YZ -0.00878 0.02672 -0.14907 -0.14290 -0.04589 111 11 C 1S -0.02407 0.00598 0.05198 0.00272 0.01689 112 2S -0.07074 0.16602 0.51902 0.36300 0.27420 113 2PX -0.01666 0.00512 -0.00190 -0.00250 0.01443 114 2PY 0.09791 -0.04609 0.17242 0.09502 -0.07179 115 2PZ -0.17405 -0.03089 0.10002 -0.13079 -0.00424 116 3S 1.24682 -0.40467 -3.67452 -0.09273 -0.45512 117 3PX -0.15472 -0.04053 0.04151 -0.12557 -0.12625 118 3PY 0.49008 -0.15409 1.62619 0.94322 0.10451 119 3PZ -1.54913 0.14145 1.96671 -0.47777 0.36165 120 4XX -0.06714 0.04064 0.19335 -0.03201 0.06560 121 4YY -0.19006 -0.16837 -0.14310 -0.09446 -0.02387 122 4ZZ 0.15364 0.12570 -0.07918 0.03476 -0.11219 123 4XY 0.18646 -0.03404 0.13982 -0.17302 -0.01907 124 4XZ -0.04965 0.01871 -0.06731 0.04262 -0.03555 125 4YZ -0.00853 -0.02679 -0.14907 -0.14290 0.04586 126 12 C 1S 0.01907 -0.02594 -0.01134 0.05823 -0.01464 127 2S 0.63778 -0.17769 -0.53624 0.73167 -0.13969 128 2PX 0.02465 -0.03084 0.02376 -0.13061 0.03027 129 2PY -0.09235 0.04819 0.07710 -0.08707 -0.04439 130 2PZ -0.08100 -0.00574 0.19298 0.08677 0.04396 131 3S -1.64778 1.24463 1.53171 -2.77636 0.56056 132 3PX -0.17582 -0.01038 0.13396 -0.19641 0.66640 133 3PY 1.16525 0.10780 -1.31482 1.31415 -0.14571 134 3PZ -1.13896 -0.06832 0.08995 -0.68928 0.03679 135 4XX 0.17835 0.14136 -0.14566 -0.09520 -0.05598 136 4YY -0.12628 -0.09301 0.12607 0.05591 0.01314 137 4ZZ -0.24849 -0.11479 0.19376 -0.12354 0.07969 138 4XY 0.06138 0.00917 -0.00941 0.15312 0.08944 139 4XZ -0.14771 0.09812 -0.17959 0.10698 -0.23067 140 4YZ 0.16003 -0.10387 -0.14680 0.10827 -0.11790 141 13 C 1S -0.01701 0.01518 -0.02721 -0.02668 -0.01967 142 2S -0.12658 0.03181 -0.17579 -0.09857 -0.01315 143 2PX 0.06233 -0.01734 -0.08306 0.09753 0.02624 144 2PY -0.04810 -0.03772 0.01571 -0.03036 0.05562 145 2PZ 0.00437 -0.04160 -0.05416 -0.00844 -0.03832 146 3S 1.07753 -0.54273 0.08073 1.59719 0.43621 147 3PX 0.04347 -0.20988 0.08396 -0.77545 0.09064 148 3PY -0.82694 -0.32602 0.23711 -0.71276 0.15570 149 3PZ -0.45386 -0.10068 0.52300 0.79052 0.23547 150 4XX -0.02292 0.17905 -0.00120 -0.03876 -0.00214 151 4YY 0.07563 -0.11729 0.10305 0.10192 0.00371 152 4ZZ -0.07271 -0.04648 -0.04928 -0.08789 -0.01514 153 4XY -0.19286 -0.07293 0.08530 0.11138 0.10011 154 4XZ -0.04193 0.04160 0.08612 0.12590 0.00504 155 4YZ 0.18781 -0.09608 -0.04524 -0.02480 0.02973 156 14 C 1S 0.01707 0.01519 0.02721 0.02668 -0.01965 157 2S 0.12628 0.03188 0.17579 0.09854 -0.01294 158 2PX -0.06256 -0.01734 0.08307 -0.09753 0.02630 159 2PY -0.04791 0.03771 0.01571 -0.03037 -0.05563 160 2PZ -0.00428 -0.04160 0.05417 0.00846 -0.03839 161 3S -1.07786 -0.54312 -0.08077 -1.59707 0.43543 162 3PX -0.04356 -0.20979 -0.08395 0.77543 0.09023 163 3PY -0.82805 0.32588 0.23715 -0.71285 -0.15594 164 3PZ 0.45312 -0.10088 -0.52300 -0.79054 0.23589 165 4XX 0.02226 0.17909 0.00119 0.03876 -0.00217 166 4YY -0.07515 -0.11737 -0.10306 -0.10191 0.00364 167 4ZZ 0.07319 -0.04645 0.04929 0.08790 -0.01510 168 4XY -0.19280 0.07291 0.08530 0.11136 -0.10013 169 4XZ 0.04156 0.04157 -0.08612 -0.12589 0.00497 170 4YZ 0.18748 0.09606 -0.04524 -0.02482 -0.02976 171 15 C 1S -0.01913 -0.02595 0.01134 -0.05823 -0.01465 172 2S -0.63795 -0.17782 0.53627 -0.73165 -0.13963 173 2PX -0.02446 -0.03082 -0.02377 0.13058 0.03024 174 2PY -0.09271 -0.04819 0.07712 -0.08709 0.04439 175 2PZ 0.08094 -0.00580 -0.19298 -0.08675 0.04401 176 3S 1.64820 1.24506 -1.53201 2.77584 0.56055 177 3PX 0.17469 -0.01032 -0.13419 0.19642 0.66640 178 3PY 1.16849 -0.10765 -1.31484 1.31411 0.14572 179 3PZ 1.14072 -0.06814 -0.09009 0.68940 0.03655 180 4XX -0.17845 0.14141 0.14567 0.09517 -0.05595 181 4YY 0.12632 -0.09304 -0.12605 -0.05591 0.01304 182 4ZZ 0.24878 -0.11477 -0.19379 0.12359 0.07972 183 4XY 0.06237 -0.00918 -0.00944 0.15313 -0.08950 184 4XZ 0.14851 0.09814 0.17961 -0.10697 -0.23064 185 4YZ 0.15990 0.10388 -0.14682 0.10825 0.11800 186 16 H 1S -0.02183 -0.11016 0.06985 -0.04101 -0.02015 187 2S -0.28287 -0.15407 0.35945 -0.10313 0.00202 188 3PX 0.02569 -0.01600 -0.02082 -0.15319 -0.29366 189 3PY 0.02081 0.05533 -0.04448 -0.04537 -0.02502 190 3PZ 0.06457 0.09548 0.10593 -0.01068 0.07636 191 17 H 1S 0.04742 0.02559 -0.06940 0.03614 -0.00058 192 2S 0.31335 0.04681 -0.78314 -0.12516 -0.10447 193 3PX -0.00719 0.04003 0.01992 0.11725 0.09320 194 3PY -0.26131 0.21742 0.18195 -0.07218 -0.01387 195 3PZ 0.04593 -0.16746 0.14403 0.11771 -0.00117 196 18 H 1S -0.04751 0.02559 0.06940 -0.03615 -0.00059 197 2S -0.31360 0.04694 0.78315 0.12516 -0.10453 198 3PX 0.00704 0.03993 -0.01994 -0.11726 0.09296 199 3PY -0.26046 -0.21741 0.18200 -0.07212 0.01388 200 3PZ -0.04513 -0.16752 -0.14401 -0.11769 -0.00117 201 19 H 1S 0.02234 -0.11017 -0.06982 0.04105 -0.02010 202 2S 0.28390 -0.15409 -0.35944 0.10319 0.00195 203 3PX -0.02411 -0.01604 0.02083 0.15320 -0.29379 204 3PY 0.02048 -0.05535 -0.04447 -0.04538 0.02502 205 3PZ -0.06524 0.09548 -0.10591 0.01066 0.07653 206 20 H 1S 0.05754 0.02016 0.03753 0.17023 -0.04079 207 2S -0.26025 0.07793 0.19471 0.54457 -0.07990 208 3PX -0.18114 0.28352 0.17854 -0.08982 -0.05001 209 3PY -0.05672 -0.27134 -0.04344 0.22285 -0.02609 210 3PZ -0.11600 0.13663 0.04465 -0.07198 -0.02062 211 21 H 1S 0.03154 0.04556 -0.03240 -0.07877 -0.01773 212 2S 0.29475 0.04435 -0.16371 -0.16915 0.05012 213 3PX 0.03036 0.16429 -0.00171 -0.36357 -0.06149 214 3PY 0.23891 -0.17624 -0.14858 0.06243 0.08361 215 3PZ -0.04483 0.07639 0.12553 -0.00903 -0.10975 216 22 H 1S -0.05758 0.02013 -0.03753 -0.17023 -0.04073 217 2S 0.26032 0.07782 -0.19472 -0.54458 -0.07980 218 3PX 0.18022 0.28350 -0.17856 0.08978 -0.05003 219 3PY -0.05802 0.27133 -0.04343 0.22278 0.02610 220 3PZ 0.11553 0.13664 -0.04467 0.07198 -0.02050 221 23 H 1S -0.03165 0.04557 0.03240 0.07876 -0.01786 222 2S -0.29518 0.04441 0.16371 0.16913 0.04998 223 3PX -0.03078 0.16436 0.00171 0.36356 -0.06149 224 3PY 0.23863 0.17621 -0.14857 0.06239 -0.08362 225 3PZ 0.04491 0.07639 -0.12552 0.00903 -0.10973 181 182 183 184 185 V V V V V Eigenvalues -- 2.63492 2.64547 2.66928 2.71448 2.72968 1 1 C 1S -0.01726 0.00897 0.05037 -0.03145 0.00560 2 2S -0.13657 -0.38656 0.15642 -0.51592 0.08535 3 2PX -0.07060 -0.07466 -0.07769 0.06443 -0.04818 4 2PY 0.03819 0.00836 0.14521 0.09358 0.09827 5 2PZ -0.03009 -0.01680 -0.01361 -0.04467 0.06931 6 3S 0.92715 0.09836 -1.29517 2.09444 -0.32487 7 3PX 0.33745 -1.07782 0.25133 0.26274 -0.19233 8 3PY 0.68826 0.10951 0.22835 0.94374 -0.05845 9 3PZ 0.43404 0.35200 -0.35386 0.52748 -0.31454 10 4XX -0.05853 0.07584 -0.27690 -0.19732 0.06980 11 4YY 0.06832 -0.10292 0.08084 0.33965 -0.03598 12 4ZZ -0.01229 0.15124 0.15315 0.03584 -0.09807 13 4XY -0.04649 -0.24666 -0.23610 -0.25420 0.00402 14 4XZ 0.09406 -0.07591 -0.04785 0.11924 -0.18244 15 4YZ -0.05577 0.10819 0.03051 -0.10995 0.09285 16 2 O 1S 0.00566 0.00432 -0.02357 0.00339 -0.01217 17 2S -0.02827 -0.27727 -0.47569 0.13898 -0.17320 18 2PX 0.03407 0.06980 0.03084 0.01791 0.00579 19 2PY -0.00767 -0.03397 -0.03749 0.01965 -0.01332 20 2PZ 0.00533 0.05273 -0.00754 0.02986 -0.00820 21 3S -0.20227 0.65402 1.51160 -0.59164 0.60390 22 3PX 0.06785 -0.35292 -0.21778 0.27343 -0.21581 23 3PY -0.03999 0.14050 0.55974 -0.04902 0.15579 24 3PZ -0.02157 -0.29612 0.09460 -0.07044 0.03765 25 4XX 0.01252 0.02402 0.01093 -0.07702 0.10225 26 4YY 0.02413 0.05558 0.11667 0.21138 -0.00783 27 4ZZ -0.01137 -0.03534 -0.21612 -0.09744 -0.15840 28 4XY 0.02165 -0.13665 -0.06453 0.04675 -0.04731 29 4XZ 0.06776 0.06882 0.13539 0.03400 -0.06116 30 4YZ -0.02510 -0.09018 0.11610 -0.15097 0.03713 31 3 C 1S -0.00001 0.00003 0.03741 -0.00001 -0.00030 32 2S 0.00002 -0.00007 -0.09345 0.00003 -0.03012 33 2PX -0.00002 0.00013 0.19044 -0.00006 0.04135 34 2PY 0.01542 -0.02341 -0.00006 -0.01985 -0.00009 35 2PZ -0.00002 0.00009 0.14503 -0.00006 0.04333 36 3S 0.00018 -0.00087 -1.21590 0.00040 -0.13029 37 3PX -0.00007 0.00045 0.55093 -0.00020 0.09818 38 3PY 0.04091 -0.22414 -0.00006 -0.05661 -0.00008 39 3PZ -0.00001 0.00001 0.37359 -0.00006 -0.01715 40 4XX 0.00000 -0.00001 0.03933 -0.00001 0.01005 41 4YY 0.00003 -0.00007 -0.05581 0.00004 0.02731 42 4ZZ -0.00003 0.00009 0.04731 -0.00004 -0.01951 43 4XY 0.06288 -0.02307 0.00008 0.09395 0.00030 44 4XZ 0.00002 -0.00009 -0.11732 0.00005 -0.03816 45 4YZ -0.08165 -0.03264 -0.00008 -0.42204 -0.00027 46 4 C 1S 0.01726 -0.00897 0.05039 0.03143 0.00556 47 2S 0.13659 0.38669 0.15655 0.51583 0.08514 48 2PX 0.07061 0.07452 -0.07774 -0.06438 -0.04851 49 2PY 0.03820 0.00831 -0.14519 0.09373 -0.09815 50 2PZ 0.03009 0.01678 -0.01365 0.04462 0.06921 51 3S -0.92723 -0.09842 -1.29639 -2.09375 -0.32387 52 3PX -0.33743 1.07784 0.25099 -0.26268 -0.19211 53 3PY 0.68824 0.10973 -0.22776 0.94384 0.05820 54 3PZ -0.43400 -0.35216 -0.35382 -0.52707 -0.31518 55 4XX 0.05854 -0.07592 -0.27681 0.19738 0.06981 56 4YY -0.06833 0.10295 0.08064 -0.33962 -0.03629 57 4ZZ 0.01228 -0.15127 0.15318 -0.03588 -0.09782 58 4XY -0.04649 -0.24663 0.23601 -0.25430 -0.00443 59 4XZ -0.09404 0.07564 -0.04793 -0.11910 -0.18307 60 4YZ -0.05577 0.10818 -0.03065 -0.10990 -0.09238 61 5 H 1S -0.00001 0.00007 0.07307 -0.00003 0.02240 62 2S -0.00002 0.00014 -0.01089 -0.00002 0.01836 63 3PX 0.00002 -0.00009 -0.15101 0.00004 0.00628 64 3PY 0.03959 0.09482 0.00009 0.36264 0.00023 65 3PZ 0.00001 -0.00005 -0.03278 0.00002 0.01707 66 6 H 1S 0.00000 -0.00001 0.00128 0.00000 -0.01321 67 2S 0.00000 -0.00009 0.00358 0.00002 -0.03333 68 3PX 0.00000 0.00003 -0.03388 0.00000 0.03812 69 3PY -0.09531 0.08832 -0.00003 -0.07620 -0.00017 70 3PZ -0.00001 0.00003 -0.13843 0.00002 -0.00221 71 7 O 1S -0.00565 -0.00435 -0.02358 -0.00337 -0.01219 72 2S 0.02836 0.27677 -0.47589 -0.13862 -0.17351 73 2PX -0.03406 -0.06979 0.03085 -0.01792 0.00582 74 2PY -0.00768 -0.03392 0.03751 0.01963 0.01328 75 2PZ -0.00532 -0.05280 -0.00753 -0.02985 -0.00828 76 3S 0.20201 -0.65249 1.51221 0.59048 0.60457 77 3PX -0.06788 0.35286 -0.21798 -0.27320 -0.21628 78 3PY -0.03985 0.13977 -0.55990 -0.04863 -0.15585 79 3PZ 0.02150 0.29654 0.09453 0.07034 0.03800 80 4XX -0.01251 -0.02403 0.01098 0.07695 0.10248 81 4YY -0.02415 -0.05542 0.11661 -0.21141 -0.00792 82 4ZZ 0.01140 0.03511 -0.21613 0.09763 -0.15854 83 4XY 0.02167 -0.13663 0.06454 0.04670 0.04750 84 4XZ -0.06778 -0.06880 0.13546 -0.03402 -0.06109 85 4YZ -0.02505 -0.09050 -0.11617 -0.15091 -0.03751 86 8 H 1S -0.06402 0.03423 0.03288 0.03092 -0.01373 87 2S -0.11289 -0.19387 0.13343 -0.11964 -0.08882 88 3PX -0.03669 -0.22775 -0.24100 0.04515 -0.00991 89 3PY -0.10455 0.07613 0.09612 -0.13563 -0.08236 90 3PZ -0.03240 -0.03058 0.22258 -0.08427 0.06403 91 9 H 1S 0.06404 -0.03426 0.03284 -0.03092 -0.01361 92 2S 0.11290 0.19379 0.13335 0.11963 -0.08836 93 3PX 0.03669 0.22756 -0.24107 -0.04504 -0.00949 94 3PY -0.10460 0.07621 -0.09628 -0.13566 0.08288 95 3PZ 0.03241 0.03055 0.22262 0.08410 0.06404 96 10 C 1S 0.02403 0.03274 -0.00495 -0.02314 -0.03147 97 2S 0.32109 0.25274 -0.17994 -0.00344 -0.27142 98 2PX 0.00933 -0.02953 -0.00165 -0.02512 0.00188 99 2PY -0.25599 -0.28260 -0.03498 0.11435 -0.12618 100 2PZ -0.11600 -0.05017 0.03081 -0.02532 -0.02025 101 3S -1.29514 -1.69264 0.16467 1.11524 0.75288 102 3PX -0.00278 0.12281 0.03135 -0.06594 -0.04979 103 3PY -1.41829 -1.26816 0.10300 -0.02985 -0.08324 104 3PZ 0.04028 0.45833 -0.16141 -0.65561 -0.45519 105 4XX 0.13004 0.26369 -0.01972 -0.21175 -0.18319 106 4YY -0.38323 -0.42526 0.00428 0.19643 0.06793 107 4ZZ 0.10316 0.03284 0.09282 0.03917 0.19000 108 4XY 0.43065 -0.24385 -0.01539 -0.16270 0.04083 109 4XZ -0.17504 0.19815 -0.17968 0.03197 -0.04737 110 4YZ 0.02424 0.03030 0.00875 0.16013 0.11869 111 11 C 1S -0.02403 -0.03275 -0.00493 0.02316 -0.03143 112 2S -0.32103 -0.25304 -0.17983 0.00377 -0.27105 113 2PX -0.00935 0.02949 -0.00164 0.02514 0.00186 114 2PY -0.25600 -0.28252 0.03508 0.11422 0.12640 115 2PZ 0.11598 0.05018 0.03083 0.02531 -0.02029 116 3S 1.29505 1.69309 0.16374 -1.11600 0.75033 117 3PX 0.00266 -0.12281 0.03146 0.06596 -0.04928 118 3PY -1.41831 -1.26820 -0.10274 -0.02994 0.08429 119 3PZ -0.04028 -0.45871 -0.16084 0.65605 -0.45420 120 4XX -0.12998 -0.26378 -0.01959 0.21189 -0.18291 121 4YY 0.38314 0.42537 0.00414 -0.19653 0.06762 122 4ZZ -0.10315 -0.03278 0.09279 -0.03931 0.18987 123 4XY 0.43070 -0.24377 0.01542 -0.16271 -0.04041 124 4XZ 0.17507 -0.19820 -0.17966 -0.03183 -0.04717 125 4YZ 0.02425 0.03030 -0.00872 0.16021 -0.11858 126 12 C 1S -0.01785 -0.00327 -0.00804 -0.01075 0.00754 127 2S -0.56663 -0.29789 -0.03623 -0.25260 0.08861 128 2PX 0.00349 0.04434 0.12378 0.02140 -0.09031 129 2PY 0.08605 0.06433 0.03010 -0.03831 0.06587 130 2PZ -0.08126 -0.11310 -0.04337 0.09595 -0.09182 131 3S 1.43324 0.52559 0.33788 1.32797 -0.42716 132 3PX -0.26313 0.08219 0.52655 0.07533 0.03464 133 3PY -0.68679 -0.26157 0.06481 -0.36908 -0.06538 134 3PZ 0.74036 0.37296 -0.18829 0.56843 -0.38777 135 4XX -0.04196 -0.03449 -0.07175 0.02937 0.31070 136 4YY 0.14190 0.14268 -0.01472 -0.03925 -0.01721 137 4ZZ 0.05770 -0.00582 0.07513 0.03271 -0.31155 138 4XY 0.15274 -0.09937 -0.11188 -0.03224 0.41865 139 4XZ -0.03634 -0.06509 -0.51195 0.17853 0.03611 140 4YZ 0.04331 0.18081 0.05711 -0.15942 0.16085 141 13 C 1S 0.00610 -0.01750 -0.02635 0.02111 0.02522 142 2S 0.39167 -0.16137 -0.03075 -0.10995 0.02436 143 2PX -0.06205 -0.11713 0.02580 -0.00589 -0.00691 144 2PY 0.03159 0.00455 0.08108 0.05376 -0.06019 145 2PZ 0.00432 0.09667 0.03251 0.01311 -0.04036 146 3S -1.05088 0.52369 0.42202 -0.25789 -0.08986 147 3PX -0.32491 0.59578 0.26451 -0.07247 -0.20466 148 3PY 0.25963 -0.07400 0.04601 0.01551 0.22289 149 3PZ -0.94262 -0.89768 0.00317 -0.16787 -0.16030 150 4XX -0.05191 0.01857 0.22184 0.26872 -0.09880 151 4YY 0.05926 0.10019 -0.06858 -0.34898 0.22963 152 4ZZ -0.08987 -0.05697 -0.11675 0.10300 -0.18869 153 4XY 0.28124 0.01470 0.15723 0.13442 -0.05600 154 4XZ -0.02937 0.05893 0.01300 -0.00119 -0.19749 155 4YZ 0.15079 0.02414 0.00362 -0.11567 -0.12424 156 14 C 1S -0.00610 0.01751 -0.02636 -0.02112 0.02518 157 2S -0.39166 0.16136 -0.03066 0.10996 0.02444 158 2PX 0.06207 0.11712 0.02580 0.00590 -0.00679 159 2PY 0.03159 0.00457 -0.08109 0.05376 0.06009 160 2PZ -0.00433 -0.09664 0.03252 -0.01308 -0.04042 161 3S 1.05088 -0.52380 0.42218 0.25776 -0.08865 162 3PX 0.32494 -0.59577 0.26456 0.07249 -0.20398 163 3PY 0.25961 -0.07396 -0.04614 0.01570 -0.22369 164 3PZ 0.94264 0.89750 0.00319 0.16798 -0.16062 165 4XX 0.05200 -0.01855 0.22175 -0.26868 -0.09895 166 4YY -0.05935 -0.10018 -0.06846 0.34880 0.22954 167 4ZZ 0.08987 0.05694 -0.11680 -0.10285 -0.18854 168 4XY 0.28122 0.01470 -0.15728 0.13452 0.05622 169 4XZ 0.02942 -0.05898 0.01303 0.00139 -0.19705 170 4YZ 0.15079 0.02416 -0.00370 -0.11574 0.12335 171 15 C 1S 0.01785 0.00328 -0.00803 0.01074 0.00756 172 2S 0.56660 0.29803 -0.03621 0.25250 0.08884 173 2PX -0.00348 -0.04434 0.12375 -0.02140 -0.09019 174 2PY 0.08605 0.06429 -0.03012 -0.03825 -0.06590 175 2PZ 0.08127 0.11305 -0.04340 -0.09585 -0.09207 176 3S -1.43307 -0.52594 0.33722 -1.32755 -0.42913 177 3PX 0.26314 -0.08250 0.52672 -0.07556 0.03592 178 3PY -0.68681 -0.26159 -0.06502 -0.36908 0.06505 179 3PZ -0.74037 -0.37305 -0.18852 -0.56803 -0.38775 180 4XX 0.04199 0.03450 -0.07177 -0.02958 0.31060 181 4YY -0.14193 -0.14268 -0.01466 0.03927 -0.01714 182 4ZZ -0.05772 0.00577 0.07511 -0.03255 -0.31147 183 4XY 0.15277 -0.09935 0.11192 -0.03188 -0.41873 184 4XZ 0.03632 0.06517 -0.51206 -0.17833 0.03556 185 4YZ 0.04333 0.18070 -0.05722 -0.15929 -0.16092 186 16 H 1S -0.06758 -0.05962 -0.04944 -0.00888 0.04867 187 2S 0.21306 0.16244 -0.04247 -0.03334 0.03624 188 3PX -0.14972 0.12385 -0.00225 -0.05011 -0.29827 189 3PY -0.01495 -0.00933 0.03984 -0.06304 0.05637 190 3PZ -0.20882 -0.27069 -0.00677 -0.05548 0.01438 191 17 H 1S 0.00877 0.02765 -0.00112 -0.01105 -0.04223 192 2S 0.25310 0.32327 0.06560 -0.07978 0.07297 193 3PX -0.32479 0.31291 0.05779 0.06889 0.08397 194 3PY 0.04076 -0.02432 0.04404 0.02179 -0.02827 195 3PZ -0.03654 -0.06361 -0.01480 -0.03891 0.09006 196 18 H 1S -0.00876 -0.02766 -0.00109 0.01109 -0.04220 197 2S -0.25311 -0.32319 0.06578 0.07972 0.07330 198 3PX 0.32478 -0.31294 0.05784 -0.06899 0.08442 199 3PY 0.04070 -0.02426 -0.04398 0.02174 0.02821 200 3PZ 0.03653 0.06366 -0.01482 0.03882 0.08996 201 19 H 1S 0.06755 0.05964 -0.04945 0.00884 0.04876 202 2S -0.21310 -0.16241 -0.04245 0.03329 0.03621 203 3PX 0.14973 -0.12371 -0.00228 0.05039 -0.29886 204 3PY -0.01496 -0.00936 -0.03985 -0.06298 -0.05642 205 3PZ 0.20884 0.27062 -0.00683 0.05544 0.01452 206 20 H 1S -0.15776 -0.13585 -0.03120 -0.01858 -0.00137 207 2S -0.05868 -0.24215 0.08536 -0.05025 -0.00750 208 3PX -0.02577 0.03742 0.00890 -0.18891 0.13057 209 3PY 0.07536 -0.02756 -0.11814 0.22493 0.17079 210 3PZ -0.19500 -0.18250 0.08721 -0.02229 0.11187 211 21 H 1S 0.01304 0.19204 0.00962 0.04020 0.02645 212 2S 0.36345 0.29672 -0.13606 -0.04011 -0.15925 213 3PX -0.03621 0.02616 -0.17015 -0.03957 -0.08546 214 3PY 0.16182 0.00669 0.01836 0.05800 0.31142 215 3PZ 0.06556 -0.00292 -0.09529 -0.09630 -0.06939 216 22 H 1S 0.15776 0.13587 -0.03120 0.01860 -0.00132 217 2S 0.05868 0.24222 0.08541 0.05021 -0.00764 218 3PX 0.02582 -0.03739 0.00899 0.18887 0.13076 219 3PY 0.07541 -0.02759 0.11820 0.22500 -0.17020 220 3PZ 0.19502 0.18251 0.08718 0.02223 0.11175 221 23 H 1S -0.01303 -0.19203 0.00962 -0.04022 0.02650 222 2S -0.36344 -0.29681 -0.13601 0.04029 -0.15861 223 3PX 0.03623 -0.02619 -0.17017 0.03978 -0.08570 224 3PY 0.16185 0.00671 -0.01834 0.05824 -0.31192 225 3PZ -0.06555 0.00296 -0.09525 0.09641 -0.06929 186 187 188 189 190 V V V V V Eigenvalues -- 2.73642 2.76344 2.77591 2.78018 2.79170 1 1 C 1S 0.03175 0.03373 -0.03956 0.00091 0.03056 2 2S 0.26456 0.04228 -0.51446 0.14359 0.02131 3 2PX 0.10188 0.00576 0.12966 -0.09476 -0.09767 4 2PY 0.03003 0.01786 0.04530 0.02660 0.07865 5 2PZ 0.04985 -0.02265 0.10718 0.01765 0.02259 6 3S -1.39629 -0.71226 2.77813 -0.43530 -0.90813 7 3PX -0.32793 0.05009 -0.19893 -0.06615 -0.47945 8 3PY -0.50366 0.23146 0.58472 0.13180 0.19847 9 3PZ -0.00281 -0.09404 0.85296 -0.00599 -0.32324 10 4XX 0.05409 -0.07672 0.16561 -0.02487 -0.10282 11 4YY 0.02718 0.16761 -0.07225 -0.10155 0.02474 12 4ZZ -0.10588 -0.11115 -0.01661 0.08377 0.10256 13 4XY -0.11170 0.01924 -0.04476 0.07241 0.14948 14 4XZ 0.21282 0.31268 0.13632 -0.14836 0.00944 15 4YZ 0.24377 0.05386 0.08286 -0.03152 -0.03047 16 2 O 1S 0.00412 0.00154 0.01268 -0.01944 -0.02699 17 2S 0.02949 -0.00355 0.33996 -0.16699 -0.29799 18 2PX -0.01299 0.05465 -0.01486 -0.01210 0.01454 19 2PY -0.02782 0.02441 0.00240 0.01874 0.02713 20 2PZ 0.02960 0.01664 0.00437 -0.01076 0.01336 21 3S 0.09645 -0.01019 -1.05872 0.59226 1.05925 22 3PX 0.02200 -0.30430 0.43464 -0.05394 -0.35341 23 3PY 0.03538 -0.21157 -0.34511 0.12718 0.14064 24 3PZ -0.16164 -0.14969 -0.07414 0.03998 -0.14892 25 4XX -0.06291 0.02127 -0.01558 0.04219 0.07642 26 4YY -0.02759 -0.10110 -0.10164 0.00158 -0.05349 27 4ZZ 0.08139 0.06034 0.07263 -0.12692 -0.13810 28 4XY 0.03602 -0.08042 0.11553 0.12368 0.04985 29 4XZ -0.02634 0.02033 -0.05376 0.15145 0.28360 30 4YZ -0.11613 -0.13016 -0.16302 0.11671 0.04604 31 3 C 1S 0.00000 -0.01837 -0.00001 0.03015 0.02333 32 2S 0.00005 0.15497 0.00011 -0.27537 -0.33185 33 2PX -0.00004 -0.12834 -0.00003 0.09796 0.05201 34 2PY -0.05577 0.00007 -0.20209 -0.00008 -0.00002 35 2PZ -0.00004 -0.06965 -0.00003 0.05858 0.05842 36 3S 0.00009 0.48070 0.00011 -0.44477 -0.17836 37 3PX -0.00006 -0.10627 0.00009 -0.13562 -0.33893 38 3PY -0.07877 0.00005 -0.00860 -0.00001 0.00000 39 3PZ 0.00002 -0.15496 0.00002 -0.04312 -0.13832 40 4XX -0.00002 -0.07734 -0.00004 0.09449 0.07917 41 4YY -0.00002 0.10836 0.00005 -0.12508 -0.09915 42 4ZZ 0.00001 -0.07317 -0.00005 0.11199 0.12004 43 4XY 0.18782 -0.00005 0.44378 0.00018 0.00006 44 4XZ 0.00005 -0.10260 0.00011 -0.22963 -0.34881 45 4YZ -0.07810 -0.00004 -0.08868 -0.00005 -0.00003 46 4 C 1S -0.03178 0.03372 0.03954 0.00094 0.03056 47 2S -0.26470 0.04212 0.51441 0.14403 0.02144 48 2PX -0.10177 0.00579 -0.12958 -0.09485 -0.09768 49 2PY 0.03031 -0.01785 0.04537 -0.02657 -0.07863 50 2PZ -0.05000 -0.02266 -0.10720 0.01759 0.02255 51 3S 1.39728 -0.71160 -2.77758 -0.43747 -0.90880 52 3PX 0.32841 0.05029 0.19912 -0.06611 -0.47925 53 3PY -0.50375 -0.23198 0.58498 -0.13116 -0.19829 54 3PZ 0.00357 -0.09417 -0.85280 -0.00651 -0.32342 55 4XX -0.05421 -0.07670 -0.16554 -0.02496 -0.10285 56 4YY -0.02714 0.16754 0.07227 -0.10147 0.02475 57 4ZZ 0.10610 -0.11111 0.01653 0.08373 0.10255 58 4XY -0.11167 -0.01920 -0.04470 -0.07243 -0.14949 59 4XZ -0.21241 0.31263 -0.13625 -0.14842 0.00941 60 4YZ 0.24397 -0.05376 0.08286 0.03147 0.03049 61 5 H 1S -0.00002 0.00528 0.00000 0.01008 -0.02424 62 2S -0.00002 -0.03574 -0.00004 0.11990 0.14970 63 3PX -0.00002 0.15734 -0.00011 0.24835 0.39720 64 3PY 0.07582 0.00001 0.06731 0.00003 0.00002 65 3PZ -0.00001 0.04490 0.00003 -0.07087 -0.04798 66 6 H 1S 0.00002 -0.02465 0.00000 0.00606 0.00157 67 2S 0.00002 -0.00044 -0.00008 0.16943 0.25580 68 3PX -0.00004 0.00044 0.00001 -0.00909 -0.02747 69 3PY -0.08854 0.00001 -0.26785 -0.00011 -0.00005 70 3PZ -0.00001 0.13316 -0.00010 0.21423 0.35753 71 7 O 1S -0.00409 0.00154 -0.01266 -0.01944 -0.02699 72 2S -0.02908 -0.00343 -0.33978 -0.16724 -0.29804 73 2PX 0.01297 0.05465 0.01486 -0.01209 0.01454 74 2PY -0.02784 -0.02442 0.00241 -0.01873 -0.02713 75 2PZ -0.02959 0.01663 -0.00438 -0.01077 0.01335 76 3S -0.09791 -0.01051 1.05806 0.59302 1.05935 77 3PX -0.02142 -0.30431 -0.43446 -0.05422 -0.35347 78 3PY 0.03571 0.21177 -0.34502 -0.12747 -0.14067 79 3PZ 0.16162 -0.14967 0.07418 0.04003 -0.14889 80 4XX 0.06264 0.02130 0.01551 0.04218 0.07641 81 4YY 0.02767 -0.10118 0.10171 0.00167 -0.05347 82 4ZZ -0.08104 0.06035 -0.07253 -0.12695 -0.13810 83 4XY 0.03588 0.08047 0.11558 -0.12362 -0.04985 84 4XZ 0.02641 0.02030 0.05359 0.15145 0.28359 85 4YZ -0.11606 0.13018 -0.16295 -0.11682 -0.04608 86 8 H 1S -0.05125 0.07173 0.06704 0.02293 0.02064 87 2S -0.14718 0.04605 -0.22120 0.08464 0.01630 88 3PX -0.21012 0.25389 -0.08248 0.01272 0.23024 89 3PY 0.27572 -0.09926 0.03708 0.08415 0.11649 90 3PZ 0.02217 0.01253 -0.16393 0.03789 0.09649 91 9 H 1S 0.05127 0.07177 -0.06707 0.02288 0.02061 92 2S 0.14736 0.04609 0.22111 0.08475 0.01636 93 3PX 0.21014 0.25399 0.08244 0.01272 0.23028 94 3PY 0.27556 0.09939 0.03716 -0.08425 -0.11650 95 3PZ -0.02234 0.01247 0.16382 0.03804 0.09654 96 10 C 1S -0.00595 -0.03459 0.03693 -0.00353 -0.00774 97 2S -0.16620 -0.11853 0.02141 0.07395 -0.12402 98 2PX 0.01961 -0.01123 -0.02506 0.00198 0.01105 99 2PY 0.04997 -0.12204 -0.11018 -0.02820 -0.06465 100 2PZ 0.04750 -0.09419 -0.20432 0.03518 0.10127 101 3S 0.66310 0.88164 -0.71212 0.06606 0.18852 102 3PX -0.18138 0.00572 -0.08402 0.03635 -0.04410 103 3PY 0.51473 -0.16166 -0.42183 -0.06937 -0.03104 104 3PZ -0.09514 -0.47352 -0.36876 0.07320 -0.04750 105 4XX -0.03884 -0.20258 0.22516 -0.01510 -0.01205 106 4YY 0.07169 -0.00663 -0.29565 0.08154 0.16130 107 4ZZ 0.02882 0.25227 0.05532 -0.16187 -0.18787 108 4XY 0.20488 -0.01555 -0.06016 0.01602 0.00025 109 4XZ -0.09272 0.06057 -0.06354 -0.08590 0.00878 110 4YZ -0.00743 0.16230 -0.18989 -0.03339 -0.04508 111 11 C 1S 0.00602 -0.03460 -0.03692 -0.00355 -0.00775 112 2S 0.16678 -0.11857 -0.02142 0.07395 -0.12401 113 2PX -0.01962 -0.01121 0.02504 0.00199 0.01106 114 2PY 0.04971 0.12205 -0.11023 0.02817 0.06462 115 2PZ -0.04745 -0.09417 0.20428 0.03527 0.10130 116 3S -0.66468 0.88210 0.71203 0.06598 0.18843 117 3PX 0.18156 0.00566 0.08399 0.03645 -0.04406 118 3PY 0.51453 0.16159 -0.42191 0.06925 0.03113 119 3PZ 0.09612 -0.47367 0.36872 0.07356 -0.04740 120 4XX 0.03925 -0.20261 -0.22514 -0.01515 -0.01209 121 4YY -0.07185 -0.00663 0.29560 0.08164 0.16136 122 4ZZ -0.02924 0.25229 -0.05524 -0.16192 -0.18788 123 4XY 0.20496 0.01548 -0.06010 -0.01601 -0.00024 124 4XZ 0.09285 0.06048 0.06359 -0.08583 0.00880 125 4YZ -0.00718 -0.16235 -0.18989 0.03336 0.04507 126 12 C 1S -0.00359 0.00213 -0.02605 -0.00506 -0.00653 127 2S 0.03704 -0.01083 -0.70743 -0.14859 -0.02369 128 2PX -0.06751 0.05938 0.05320 -0.03448 -0.00638 129 2PY -0.00868 -0.01913 0.07752 -0.06090 0.02825 130 2PZ 0.06322 -0.11423 -0.06779 0.06672 0.05577 131 3S 0.20842 -0.05063 2.21450 0.42389 0.18378 132 3PX -0.61989 -0.14277 -0.00756 -0.15788 0.25168 133 3PY 0.04284 0.23780 -0.92728 0.02482 -0.13674 134 3PZ -0.28144 -0.80373 -0.31657 -0.24315 -0.12414 135 4XX 0.02920 0.37652 0.10950 0.01793 -0.04555 136 4YY 0.00804 0.00377 0.16404 0.05342 0.04982 137 4ZZ -0.07235 -0.37715 -0.05239 -0.01101 0.00050 138 4XY -0.00119 -0.25045 -0.10141 0.21324 -0.12341 139 4XZ 0.17020 -0.14576 0.15271 0.11323 -0.05186 140 4YZ 0.04847 0.31551 -0.13944 -0.19811 -0.23475 141 13 C 1S 0.00804 0.01682 0.02782 0.02347 -0.00749 142 2S -0.03249 0.08737 -0.06367 -0.04118 0.19604 143 2PX -0.06120 -0.01328 -0.06671 -0.01481 0.07202 144 2PY -0.07425 -0.03458 -0.00275 0.01809 -0.04739 145 2PZ 0.03221 0.03740 -0.08351 -0.05034 -0.01440 146 3S -0.29138 -0.60284 -0.99353 -0.56888 0.04982 147 3PX -0.24729 -0.07799 -0.11156 0.00590 -0.25897 148 3PY -0.43445 -0.26362 -0.10088 -0.31690 0.22621 149 3PZ 0.15876 -0.06369 -0.32177 0.06973 0.03406 150 4XX -0.04697 0.08560 -0.05386 -0.11754 0.07444 151 4YY 0.19699 -0.05926 -0.03002 -0.01013 -0.01144 152 4ZZ -0.11957 -0.01336 0.18793 0.24823 -0.17929 153 4XY 0.00748 0.03843 -0.15979 0.13179 -0.07397 154 4XZ -0.19459 -0.16545 0.00148 -0.29531 0.21410 155 4YZ -0.38526 -0.05911 0.22002 0.06393 -0.03539 156 14 C 1S -0.00809 0.01683 -0.02783 0.02345 -0.00750 157 2S 0.03242 0.08732 0.06366 -0.04111 0.19605 158 2PX 0.06121 -0.01331 0.06671 -0.01476 0.07208 159 2PY -0.07439 0.03458 -0.00274 -0.01807 0.04736 160 2PZ -0.03211 0.03743 0.08354 -0.05032 -0.01438 161 3S 0.29151 -0.60296 0.99374 -0.56820 0.05022 162 3PX 0.24774 -0.07781 0.11161 0.00591 -0.25891 163 3PY -0.43392 0.26355 -0.10097 0.31684 -0.22627 164 3PZ -0.15846 -0.06382 0.32171 0.07000 0.03416 165 4XX 0.04720 0.08565 0.05389 -0.11759 0.07450 166 4YY -0.19749 -0.05929 0.03002 -0.01000 -0.01151 167 4ZZ 0.11998 -0.01335 -0.18799 0.24808 -0.17932 168 4XY 0.00732 -0.03845 -0.15972 -0.13183 0.07390 169 4XZ 0.19498 -0.16548 -0.00133 -0.29530 0.21414 170 4YZ -0.38556 0.05919 0.22005 -0.06382 0.03541 171 15 C 1S 0.00358 0.00212 0.02606 -0.00504 -0.00651 172 2S -0.03719 -0.01087 0.70755 -0.14815 -0.02347 173 2PX 0.06769 0.05938 -0.05317 -0.03453 -0.00639 174 2PY -0.00853 0.01910 0.07750 0.06096 -0.02821 175 2PZ -0.06301 -0.11421 0.06777 0.06673 0.05578 176 3S -0.20769 -0.05061 -2.21472 0.42234 0.18300 177 3PX 0.61964 -0.14294 0.00742 -0.15782 0.25179 178 3PY 0.04261 -0.23750 -0.92734 -0.02545 0.13637 179 3PZ 0.28229 -0.80346 0.31669 -0.24310 -0.12394 180 4XX -0.02991 0.37658 -0.10956 0.01784 -0.04559 181 4YY -0.00800 0.00377 -0.16404 0.05336 0.04974 182 4ZZ 0.07301 -0.37722 0.05241 -0.01097 0.00055 183 4XY -0.00020 0.25052 -0.10128 -0.21336 0.12340 184 4XZ -0.17023 -0.14574 -0.15269 0.11312 -0.05189 185 4YZ 0.04882 -0.31550 -0.13956 0.19803 0.23476 186 16 H 1S -0.02797 -0.03126 -0.08396 -0.05608 -0.01871 187 2S 0.01291 -0.05223 0.24684 0.02742 0.05804 188 3PX 0.26972 0.23028 0.12138 -0.10665 0.08569 189 3PY -0.00203 -0.02805 -0.03000 -0.07393 0.02867 190 3PZ -0.05285 -0.01449 0.25170 0.17000 0.17342 191 17 H 1S -0.00283 -0.05512 -0.06563 -0.00142 -0.00936 192 2S -0.09331 0.06049 -0.21387 -0.08805 -0.05379 193 3PX -0.19704 -0.04187 -0.02571 0.05164 0.00770 194 3PY -0.05149 0.01953 0.23544 -0.06427 -0.10524 195 3PZ 0.05110 0.07165 0.14268 0.09597 0.15565 196 18 H 1S 0.00292 -0.05512 0.06564 -0.00139 -0.00934 197 2S 0.09316 0.06048 0.21393 -0.08792 -0.05373 198 3PX 0.19683 -0.04197 0.02568 0.05170 0.00772 199 3PY -0.05155 -0.01948 0.23540 0.06436 0.10525 200 3PZ -0.05129 0.07166 -0.14276 0.09590 0.15562 201 19 H 1S 0.02788 -0.03122 0.08399 -0.05605 -0.01870 202 2S -0.01297 -0.05219 -0.24687 0.02729 0.05795 203 3PX -0.26898 0.23035 -0.12127 -0.10677 0.08562 204 3PY -0.00187 0.02802 -0.03000 0.07392 -0.02868 205 3PZ 0.05280 -0.01455 -0.25182 0.16991 0.17338 206 20 H 1S -0.01179 0.02357 -0.03889 0.01567 -0.00095 207 2S 0.06715 0.11754 -0.25865 0.13028 -0.13430 208 3PX -0.02322 0.07769 -0.00467 -0.06220 0.13092 209 3PY 0.17833 -0.22145 -0.12037 -0.21965 0.11646 210 3PZ 0.04512 -0.03003 0.08278 -0.32734 0.21479 211 21 H 1S -0.01876 0.05344 -0.02060 0.03094 0.03969 212 2S -0.25976 0.05420 0.04751 0.12069 -0.07878 213 3PX 0.10263 -0.19036 0.02508 -0.33205 0.20730 214 3PY -0.26624 -0.02242 0.20685 -0.20227 0.16984 215 3PZ -0.01399 0.09228 -0.04164 0.06009 -0.08956 216 22 H 1S 0.01180 0.02354 0.03890 0.01570 -0.00093 217 2S -0.06711 0.11747 0.25862 0.13048 -0.13423 218 3PX 0.02293 0.07770 0.00466 -0.06217 0.13089 219 3PY 0.17872 0.22141 -0.12046 0.21965 -0.11650 220 3PZ -0.04539 -0.03001 -0.08266 -0.32740 0.21476 221 23 H 1S 0.01870 0.05346 0.02057 0.03094 0.03969 222 2S 0.26012 0.05421 -0.04753 0.12068 -0.07876 223 3PX -0.10248 -0.19029 -0.02489 -0.33208 0.20726 224 3PY -0.26551 0.02248 0.20682 0.20242 -0.16983 225 3PZ 0.01416 0.09224 0.04165 0.06017 -0.08956 191 192 193 194 195 V V V V V Eigenvalues -- 2.80535 2.83725 2.83787 2.89845 2.91968 1 1 C 1S 0.03020 0.02871 -0.00576 0.05831 0.04524 2 2S 0.46193 0.09974 -0.08342 0.36909 -0.19349 3 2PX 0.01083 -0.13302 -0.11770 0.01224 -0.31791 4 2PY 0.04958 -0.00996 -0.03596 0.05421 0.10138 5 2PZ -0.06229 -0.00031 -0.08309 -0.05387 -0.00409 6 3S -2.22624 -0.87769 0.16739 -2.73770 -1.03067 7 3PX 0.27302 0.04893 0.17911 -0.14072 -0.64483 8 3PY -0.90177 0.35378 0.04088 -0.09148 0.20384 9 3PZ -0.25569 -0.78103 0.11032 -1.08559 -0.21400 10 4XX -0.17510 -0.08005 0.04274 -0.33096 -0.33307 11 4YY 0.30676 -0.10301 0.04543 0.20886 0.22230 12 4ZZ -0.21611 0.14500 -0.06963 0.10891 0.12918 13 4XY 0.06768 0.02152 -0.05036 -0.32435 0.20390 14 4XZ 0.11003 -0.09929 -0.14542 0.19142 -0.37794 15 4YZ 0.24009 -0.10944 0.07225 -0.08714 -0.03920 16 2 O 1S -0.01789 -0.02060 0.03029 0.00535 -0.00691 17 2S -0.31703 -0.28394 0.12302 -0.29269 -0.06203 18 2PX -0.00290 0.04352 0.06764 0.01914 0.05381 19 2PY -0.01581 0.01567 0.02135 -0.03327 0.06001 20 2PZ -0.00077 0.00134 -0.00543 0.02049 0.02547 21 3S 0.95094 0.94673 -0.66480 0.92368 0.18847 22 3PX 0.06390 -0.26575 -0.38161 -0.48383 -1.14822 23 3PY 0.59395 0.20622 -0.32384 0.23970 -0.40427 24 3PZ 0.17842 -0.00568 -0.04597 -0.10216 -0.56912 25 4XX -0.05493 0.20930 0.20488 -0.14055 0.45575 26 4YY 0.26181 0.06687 -0.08819 0.12094 -0.32669 27 4ZZ -0.15927 -0.33404 0.08615 0.13692 -0.09265 28 4XY 0.19542 0.15310 -0.29524 -0.25610 -0.53343 29 4XZ 0.05894 0.09780 -0.19547 0.08896 0.18599 30 4YZ 0.16660 0.00264 -0.13582 0.01699 -0.31323 31 3 C 1S 0.00000 0.00013 -0.04601 0.00000 -0.06529 32 2S -0.00005 -0.00133 0.44654 0.00000 0.10365 33 2PX 0.00003 0.00045 -0.15293 0.00000 -0.09384 34 2PY 0.47359 0.21767 0.00066 0.03402 0.00004 35 2PZ 0.00003 0.00047 -0.15658 0.00001 -0.26619 36 3S -0.00008 -0.00271 0.93309 -0.00005 2.04147 37 3PX 0.00001 -0.00128 0.41215 0.00002 -0.41230 38 3PY 0.30638 0.08778 0.00028 -0.15781 0.00001 39 3PZ 0.00002 0.00078 -0.26214 -0.00001 -0.45167 40 4XX 0.00002 0.00046 -0.15107 -0.00001 -0.02721 41 4YY 0.00001 -0.00059 0.20859 -0.00002 0.29016 42 4ZZ -0.00001 0.00047 -0.17301 0.00002 -0.14630 43 4XY -0.43114 0.12095 0.00038 -0.31103 -0.00005 44 4XZ -0.00002 -0.00062 0.21525 -0.00002 -0.04407 45 4YZ -0.47737 -0.53139 -0.00160 0.30214 0.00007 46 4 C 1S -0.03021 -0.02867 -0.00593 -0.05833 0.04523 47 2S -0.46192 -0.09930 -0.08398 -0.36903 -0.19346 48 2PX -0.01089 0.13372 -0.11692 -0.01223 -0.31791 49 2PY 0.04956 -0.01018 0.03590 0.05426 -0.10136 50 2PZ 0.06231 0.00083 -0.08308 0.05390 -0.00408 51 3S 2.22629 0.87682 0.17233 2.73816 -1.03033 52 3PX -0.27314 -0.05007 0.17864 0.14077 -0.64431 53 3PY -0.90181 0.35402 -0.03864 -0.09148 -0.20383 54 3PZ 0.25562 0.78040 0.11501 1.08568 -0.21380 55 4XX 0.17511 0.07982 0.04321 0.33105 -0.33298 56 4YY -0.30689 0.10278 0.04608 -0.20888 0.22230 57 4ZZ 0.21624 -0.14462 -0.07050 -0.10897 0.12908 58 4XY 0.06767 0.02117 0.05053 -0.32434 -0.20388 59 4XZ -0.11019 0.10016 -0.14479 -0.19145 -0.37799 60 4YZ 0.24007 -0.10899 -0.07290 -0.08715 0.03912 61 5 H 1S 0.00000 -0.00017 0.05294 0.00001 -0.08982 62 2S 0.00002 0.00022 -0.07582 0.00000 -0.05987 63 3PX 0.00000 0.00081 -0.26976 0.00000 0.14596 64 3PY 0.20414 0.32102 0.00097 -0.16985 -0.00004 65 3PZ -0.00001 -0.00011 0.04249 0.00000 0.02614 66 6 H 1S 0.00000 0.00032 -0.10784 0.00000 -0.19063 67 2S 0.00001 0.00128 -0.42513 -0.00001 -0.17437 68 3PX 0.00001 -0.00037 0.12388 0.00000 0.27303 69 3PY 0.11548 -0.24168 -0.00073 0.25156 0.00003 70 3PZ 0.00000 0.00051 -0.17808 0.00002 0.07936 71 7 O 1S 0.01788 0.02041 0.03042 -0.00534 -0.00691 72 2S 0.31698 0.28324 0.12466 0.29274 -0.06190 73 2PX 0.00288 -0.04393 0.06739 -0.01914 0.05381 74 2PY -0.01581 0.01580 -0.02125 -0.03326 -0.06002 75 2PZ 0.00076 -0.00131 -0.00543 -0.02050 0.02545 76 3S -0.95074 -0.94281 -0.67030 -0.92388 0.18801 77 3PX -0.06389 0.26801 -0.38008 0.48397 -1.14807 78 3PY 0.59389 0.20433 0.32504 0.23969 0.40444 79 3PZ -0.17836 0.00594 -0.04595 0.10228 -0.56899 80 4XX 0.05498 -0.21050 0.20361 0.14050 0.45583 81 4YY -0.26183 -0.06640 -0.08861 -0.12088 -0.32677 82 4ZZ 0.15924 0.33352 0.08820 -0.13691 -0.09266 83 4XY 0.19540 0.15135 0.29619 -0.25615 0.53334 84 4XZ -0.05887 -0.09661 -0.19601 -0.08906 0.18595 85 4YZ 0.16651 0.00181 0.13582 0.01696 0.31323 86 8 H 1S -0.07162 0.02722 0.00568 -0.01065 0.06854 87 2S -0.00613 0.08722 -0.05169 0.07622 0.12221 88 3PX -0.02697 0.11037 -0.13098 -0.05654 -0.01371 89 3PY 0.30804 -0.21663 -0.07219 -0.09927 -0.03672 90 3PZ 0.16400 -0.13039 -0.12619 -0.03543 0.17169 91 9 H 1S 0.07160 -0.02726 0.00551 0.01063 0.06851 92 2S 0.00615 -0.08692 -0.05223 -0.07627 0.12219 93 3PX 0.02689 -0.10957 -0.13171 0.05652 -0.01360 94 3PY 0.30798 -0.21702 0.07087 -0.09925 0.03662 95 3PZ -0.16394 0.13114 -0.12538 0.03537 0.17173 96 10 C 1S 0.02634 -0.00611 -0.02454 -0.00538 0.00965 97 2S 0.09493 -0.15361 -0.16847 -0.00216 0.10755 98 2PX -0.01705 -0.00294 0.00131 0.02252 0.01513 99 2PY -0.02442 0.01140 -0.10430 0.05573 0.07681 100 2PZ -0.06648 0.06793 0.05685 0.03009 0.00011 101 3S -1.91064 0.92446 0.85967 -0.28505 -0.35310 102 3PX 0.09909 0.00142 0.04404 -0.14635 0.02118 103 3PY -0.69779 0.75019 -0.24056 -0.05846 0.02710 104 3PZ 0.52987 -0.00309 -0.26330 0.11983 0.17124 105 4XX 0.16504 0.01690 -0.12028 -0.03380 0.07805 106 4YY -0.10140 0.03495 0.24581 0.09528 -0.11425 107 4ZZ -0.07206 -0.00795 -0.25426 -0.05144 0.03236 108 4XY -0.06032 -0.04677 -0.02584 0.01688 0.00207 109 4XZ 0.06142 -0.04582 -0.02727 -0.17621 -0.03472 110 4YZ -0.15146 -0.02035 -0.02435 -0.04633 -0.02519 111 11 C 1S -0.02633 0.00626 -0.02449 0.00538 0.00963 112 2S -0.09488 0.15464 -0.16754 0.00213 0.10755 113 2PX 0.01705 0.00293 0.00134 -0.02252 0.01513 114 2PY -0.02445 0.01077 0.10440 0.05576 -0.07682 115 2PZ 0.06653 -0.06828 0.05641 -0.03008 0.00014 116 3S 1.91036 -0.92963 0.85382 0.28520 -0.35246 117 3PX -0.09915 -0.00163 0.04405 0.14635 0.02119 118 3PY -0.69781 0.74873 0.24523 -0.05842 -0.02706 119 3PZ -0.52972 0.00469 -0.26326 -0.11988 0.17095 120 4XX -0.16499 -0.01619 -0.12033 0.03376 0.07790 121 4YY 0.10145 -0.03646 0.24551 -0.09524 -0.11419 122 4ZZ 0.07191 0.00954 -0.25419 0.05144 0.03242 123 4XY -0.06030 -0.04694 0.02557 0.01685 -0.00204 124 4XZ -0.06149 0.04600 -0.02700 0.17621 -0.03470 125 4YZ -0.15139 -0.02052 0.02428 -0.04636 0.02506 126 12 C 1S 0.03686 -0.00318 0.00393 0.03149 -0.00541 127 2S 0.19830 0.13719 0.29468 0.26306 -0.14110 128 2PX -0.13928 -0.08907 0.04497 -0.11028 -0.02078 129 2PY -0.05929 0.05803 -0.01064 -0.01358 0.06365 130 2PZ -0.03418 -0.00972 0.08000 0.02759 0.02740 131 3S -1.26151 -0.66964 -0.69316 -1.24079 0.56462 132 3PX -0.10055 -0.41545 -0.30020 -1.04736 -0.11997 133 3PY 0.88201 -0.29058 0.11610 0.55222 -0.16500 134 3PZ -0.22386 -0.08438 -0.53689 0.16996 0.14131 135 4XX -0.09108 0.13241 -0.00186 -0.02794 -0.12747 136 4YY 0.04381 -0.02464 0.00297 -0.01987 0.04358 137 4ZZ 0.00062 -0.09077 -0.12446 -0.01399 0.13564 138 4XY 0.23448 0.16019 -0.07469 0.09935 0.05837 139 4XZ 0.02461 0.18469 -0.02406 0.41763 0.13673 140 4YZ -0.11252 0.13622 -0.35372 -0.01270 0.08853 141 13 C 1S -0.00586 -0.00429 -0.00002 0.01183 0.01963 142 2S 0.20843 -0.02181 -0.01112 -0.05690 0.01528 143 2PX 0.10485 -0.08885 0.02973 0.01602 -0.01246 144 2PY -0.00193 -0.12587 -0.00560 -0.09186 -0.03053 145 2PZ -0.05095 -0.02218 -0.00474 0.02147 0.00863 146 3S 0.19080 -0.07084 -0.18623 0.01139 -0.31111 147 3PX -0.39111 -0.01409 0.04324 -0.03111 -0.21985 148 3PY -0.08127 -0.02934 -0.13815 -0.46405 0.01828 149 3PZ 0.16383 -0.01935 -0.06966 -0.38775 0.07481 150 4XX -0.08783 -0.33727 0.13500 -0.20731 -0.10183 151 4YY 0.08435 0.44935 -0.06525 0.16818 0.06990 152 4ZZ -0.09682 -0.09056 -0.03517 0.04147 0.07944 153 4XY -0.00125 -0.20247 0.01315 -0.25337 -0.00674 154 4XZ 0.07062 -0.13967 0.02728 0.06678 -0.01376 155 4YZ 0.01901 -0.06101 -0.04469 0.08668 0.07165 156 14 C 1S 0.00585 0.00430 0.00001 -0.01183 0.01962 157 2S -0.20845 0.02188 -0.01099 0.05690 0.01534 158 2PX -0.10484 0.08865 0.03026 -0.01603 -0.01245 159 2PY -0.00195 -0.12589 0.00484 -0.09185 0.03051 160 2PZ 0.05092 0.02220 -0.00461 -0.02148 0.00860 161 3S -0.19068 0.07191 -0.18580 -0.01144 -0.31093 162 3PX 0.39113 0.01379 0.04334 0.03107 -0.21984 163 3PY -0.08132 -0.03019 0.13798 -0.46406 -0.01845 164 3PZ -0.16378 0.01976 -0.06958 0.38769 0.07503 165 4XX 0.08779 0.33640 0.13703 0.20728 -0.10190 166 4YY -0.08434 -0.44889 -0.06796 -0.16814 0.06989 167 4ZZ 0.09687 0.09076 -0.03463 -0.04149 0.07949 168 4XY -0.00129 -0.20246 -0.01439 -0.25340 0.00675 169 4XZ -0.07062 0.13946 0.02812 -0.06680 -0.01373 170 4YZ 0.01898 -0.06130 0.04432 0.08670 -0.07175 171 15 C 1S -0.03686 0.00316 0.00395 -0.03148 -0.00542 172 2S -0.19836 -0.13902 0.29380 -0.26307 -0.14108 173 2PX 0.13922 0.08878 0.04550 0.11023 -0.02078 174 2PY -0.05930 0.05796 0.01098 -0.01359 -0.06360 175 2PZ 0.03425 0.00923 0.08004 -0.02756 0.02743 176 3S 1.26160 0.67371 -0.68905 1.24044 0.56474 177 3PX 0.10068 0.41717 -0.29771 1.04724 -0.11965 178 3PY 0.88204 -0.28988 -0.11782 0.55219 0.16501 179 3PZ 0.22412 0.08761 -0.53638 -0.16997 0.14171 180 4XX 0.09096 -0.13231 -0.00264 0.02799 -0.12758 181 4YY -0.04381 0.02460 0.00310 0.01986 0.04356 182 4ZZ -0.00050 0.09151 -0.12388 0.01391 0.13576 183 4XY 0.23434 0.15973 0.07565 0.09934 -0.05838 184 4XZ -0.02458 -0.18448 -0.02516 -0.41757 0.13673 185 4YZ -0.11233 0.13401 0.35456 -0.01265 -0.08855 186 16 H 1S -0.05506 0.10582 0.04564 0.02966 -0.03613 187 2S -0.10954 0.06967 0.02923 -0.09621 0.01035 188 3PX -0.12973 -0.08377 0.12369 0.13034 0.05614 189 3PY -0.09434 0.09981 0.00421 -0.02510 0.05893 190 3PZ 0.16426 -0.04753 0.35272 -0.03007 -0.12723 191 17 H 1S -0.00319 0.00852 -0.05006 0.00731 0.01363 192 2S 0.07845 -0.06889 -0.08246 0.01641 -0.00749 193 3PX 0.10034 0.00933 -0.00728 -0.12535 0.01476 194 3PY 0.16977 -0.09906 -0.22288 0.04636 0.06251 195 3PZ 0.02118 0.01654 0.21889 -0.03624 -0.07536 196 18 H 1S 0.00321 -0.00822 -0.05012 -0.00732 0.01366 197 2S -0.07850 0.06940 -0.08205 -0.01642 -0.00746 198 3PX -0.10029 -0.00929 -0.00733 0.12536 0.01477 199 3PY 0.16980 -0.10043 0.22223 0.04636 -0.06244 200 3PZ -0.02117 -0.01788 0.21882 0.03628 -0.07543 201 19 H 1S 0.05505 -0.10608 0.04499 -0.02963 -0.03613 202 2S 0.10957 -0.06985 0.02883 0.09623 0.01034 203 3PX 0.12961 0.08298 0.12421 -0.13038 0.05605 204 3PY -0.09433 0.09983 -0.00362 -0.02507 -0.05890 205 3PZ -0.16420 0.04538 0.35302 0.03011 -0.12733 206 20 H 1S 0.01563 0.00369 0.03209 -0.07498 -0.00421 207 2S 0.18839 0.01424 0.09361 -0.12057 -0.08935 208 3PX -0.05994 0.12858 0.10450 -0.01349 -0.06342 209 3PY -0.05127 -0.18001 -0.07260 -0.19303 0.03620 210 3PZ -0.05394 0.02168 0.01858 0.03015 -0.07057 211 21 H 1S -0.05274 0.01654 0.00740 0.03765 0.06488 212 2S 0.03872 -0.03577 -0.03970 -0.01403 0.05610 213 3PX -0.14616 0.04354 -0.05211 -0.14151 0.01549 214 3PY 0.01135 -0.14471 -0.03642 0.07655 0.02023 215 3PZ 0.08826 0.03499 -0.01576 -0.12961 0.06140 216 22 H 1S -0.01564 -0.00388 0.03206 0.07499 -0.00417 217 2S -0.18841 -0.01482 0.09351 0.12058 -0.08924 218 3PX 0.05990 -0.12923 0.10372 0.01350 -0.06334 219 3PY -0.05129 -0.18044 0.07151 -0.19304 -0.03615 220 3PZ 0.05389 -0.02180 0.01845 -0.03016 -0.07054 221 23 H 1S 0.05273 -0.01658 0.00731 -0.03765 0.06487 222 2S -0.03873 0.03601 -0.03947 0.01402 0.05608 223 3PX 0.14614 -0.04324 -0.05237 0.14151 0.01545 224 3PY 0.01137 -0.14494 0.03555 0.07652 -0.02029 225 3PZ -0.08829 -0.03488 -0.01596 0.12961 0.06142 196 197 198 199 200 V V V V V Eigenvalues -- 2.92611 2.94264 2.96852 3.01813 3.02577 1 1 C 1S 0.04043 0.03150 -0.06965 -0.03878 0.01697 2 2S 0.26444 -0.20117 -0.63042 -0.30483 0.17324 3 2PX 0.01775 -0.16974 0.10563 -0.11859 -0.11947 4 2PY -0.10101 0.05010 0.02149 0.06413 -0.00557 5 2PZ 0.07479 -0.01458 -0.07752 0.00887 -0.02117 6 3S -1.94476 -0.67842 3.71485 2.32624 -1.46433 7 3PX -1.35171 -0.34001 -0.39104 -0.24597 0.57598 8 3PY -0.52848 0.40658 0.96519 0.73811 -0.55063 9 3PZ -0.91393 -0.02261 1.11260 1.09637 -0.35126 10 4XX 0.06967 -0.03612 -0.09470 -0.08294 -0.19205 11 4YY -0.35137 0.04805 0.16520 0.14757 0.00189 12 4ZZ 0.27123 0.12289 0.08427 -0.07392 0.13320 13 4XY 0.18398 0.27780 0.07055 0.15677 -0.12127 14 4XZ 0.04110 -0.00960 0.27351 -0.03484 -0.32798 15 4YZ -0.20358 0.00165 -0.17096 0.00341 -0.07993 16 2 O 1S -0.02363 -0.02914 0.01217 -0.00966 -0.00379 17 2S -0.52525 -0.36887 0.23831 0.15232 -0.03801 18 2PX 0.01179 0.02205 -0.02272 -0.01237 -0.02641 19 2PY 0.01698 0.02357 0.01461 0.00166 -0.03632 20 2PZ 0.02417 0.01915 0.01835 0.01959 -0.04021 21 3S 1.96364 1.33707 -0.88990 -0.48679 0.05487 22 3PX -0.25333 -0.30703 0.41402 0.04647 -0.14111 23 3PY 0.48626 0.10134 -0.27545 -0.25207 0.21460 24 3PZ -0.03120 -0.09261 -0.09044 -0.23123 0.10265 25 4XX -0.11368 0.26992 -0.24438 0.05287 0.06806 26 4YY 0.17513 -0.44778 -0.01097 -0.20407 0.05517 27 4ZZ -0.05833 0.03656 0.26596 0.00395 -0.09615 28 4XY 0.27614 0.16241 0.00723 -0.05852 -0.22318 29 4XZ 0.19617 0.31000 0.11328 0.09564 -0.00340 30 4YZ 0.24378 0.10391 -0.00907 -0.11415 -0.00522 31 3 C 1S 0.00001 0.02997 0.00001 0.00000 0.00001 32 2S 0.00003 0.06696 -0.00002 -0.00002 0.00002 33 2PX 0.00000 -0.07433 0.00001 0.00000 -0.00001 34 2PY 0.52867 -0.00007 -0.09934 -0.20892 -0.00143 35 2PZ 0.00005 -0.00451 0.00002 -0.00001 0.00002 36 3S -0.00031 -0.74169 -0.00019 0.00000 -0.00021 37 3PX 0.00012 0.35614 0.00002 -0.00002 0.00006 38 3PY 0.27271 -0.00006 0.03340 -0.09701 -0.06656 39 3PZ 0.00008 0.14478 0.00004 0.00000 0.00003 40 4XX 0.00002 0.27482 -0.00001 0.00001 0.00000 41 4YY -0.00005 -0.43003 -0.00003 -0.00001 -0.00004 42 4ZZ 0.00000 0.09715 0.00003 0.00001 0.00002 43 4XY -0.39680 0.00002 -0.05699 0.22569 -0.06140 44 4XZ 0.00006 0.60623 -0.00001 0.00001 0.00003 45 4YZ -0.32941 0.00003 0.23727 0.09970 0.09280 46 4 C 1S -0.04043 0.03151 0.06964 0.03877 -0.01698 47 2S -0.26447 -0.20105 0.63050 0.30481 -0.17322 48 2PX -0.01769 -0.16975 -0.10556 0.11861 0.11952 49 2PY -0.10098 -0.05005 0.02149 0.06412 -0.00556 50 2PZ -0.07483 -0.01457 0.07753 -0.00887 0.02115 51 3S 1.94490 -0.67904 -3.71468 -2.32634 1.46450 52 3PX 1.35189 -0.34006 0.39125 0.24597 -0.57591 53 3PY -0.52865 -0.40644 0.96539 0.73823 -0.55069 54 3PZ 0.91400 -0.02293 -1.11253 -1.09638 0.35122 55 4XX -0.06960 -0.03608 0.09483 0.08296 0.19213 56 4YY 0.35137 0.04794 -0.16526 -0.14759 -0.00191 57 4ZZ -0.27127 0.12295 -0.08435 0.07392 -0.13329 58 4XY 0.18402 -0.27785 0.07063 0.15675 -0.12128 59 4XZ -0.04096 -0.00968 -0.27347 0.03485 0.32810 60 4YZ -0.20353 -0.00161 -0.17099 0.00338 -0.07996 61 5 H 1S 0.00002 0.07585 0.00001 0.00000 0.00001 62 2S 0.00002 0.10555 0.00000 0.00000 0.00001 63 3PX -0.00009 -0.46075 0.00000 0.00000 -0.00003 64 3PY 0.02967 -0.00001 -0.18646 -0.02376 -0.01233 65 3PZ -0.00002 -0.16377 -0.00001 0.00000 -0.00001 66 6 H 1S 0.00003 0.05866 0.00002 0.00000 0.00002 67 2S 0.00000 0.00864 0.00002 0.00001 0.00001 68 3PX -0.00006 -0.25088 -0.00002 -0.00001 -0.00004 69 3PY 0.05406 0.00002 0.08653 -0.07767 0.07272 70 3PZ -0.00006 -0.40365 0.00001 0.00000 -0.00001 71 7 O 1S 0.02363 -0.02915 -0.01217 0.00966 0.00379 72 2S 0.52521 -0.36898 -0.23825 -0.15233 0.03799 73 2PX -0.01179 0.02206 0.02270 0.01237 0.02641 74 2PY 0.01698 -0.02357 0.01463 0.00167 -0.03631 75 2PZ -0.02417 0.01915 -0.01835 -0.01959 0.04020 76 3S -1.96352 1.33748 0.88976 0.48682 -0.05478 77 3PX 0.25355 -0.30705 -0.41375 -0.04647 0.14127 78 3PY 0.48618 -0.10146 -0.27554 -0.25211 0.21455 79 3PZ 0.03137 -0.09255 0.09056 0.23120 -0.10253 80 4XX 0.11364 0.26991 0.24427 -0.05288 -0.06812 81 4YY -0.17520 -0.44770 0.01107 0.20410 -0.05516 82 4ZZ 0.05842 0.03648 -0.26597 -0.00398 0.09617 83 4XY 0.27601 -0.16253 0.00713 -0.05851 -0.22329 84 4XZ -0.19614 0.31000 -0.11336 -0.09564 0.00335 85 4YZ 0.24368 -0.10404 -0.00912 -0.11414 -0.00530 86 8 H 1S 0.07367 0.05505 0.09083 -0.06340 -0.02795 87 2S 0.13226 0.14309 -0.12571 -0.26200 0.02364 88 3PX -0.36546 0.19973 -0.20233 -0.07917 0.36158 89 3PY -0.19566 0.11329 -0.20093 0.01007 -0.01739 90 3PZ -0.06712 0.09958 0.05284 -0.05332 -0.04450 91 9 H 1S -0.07367 0.05506 -0.09086 0.06339 0.02794 92 2S -0.13224 0.14314 0.12565 0.26197 -0.02368 93 3PX 0.36549 0.19973 0.20231 0.07918 -0.36152 94 3PY -0.19570 -0.11326 -0.20092 0.01006 -0.01738 95 3PZ 0.06707 0.09956 -0.05292 0.05331 0.04446 96 10 C 1S 0.00742 -0.00931 0.02343 -0.02561 0.07315 97 2S -0.07423 -0.04159 0.04595 0.18502 0.12178 98 2PX 0.01664 0.00097 -0.04871 -0.01166 0.02120 99 2PY 0.10534 -0.04586 -0.08489 -0.01619 -0.13079 100 2PZ 0.01756 0.02108 -0.09458 -0.09409 -0.05280 101 3S -0.23886 0.26341 -0.01858 1.42503 -3.26431 102 3PX 0.02343 0.00002 0.00693 -0.00817 0.08206 103 3PY 0.38622 -0.02252 0.07592 0.23566 -0.76595 104 3PZ 0.20528 -0.12103 -0.04520 -0.77396 1.54025 105 4XX 0.07318 -0.02600 0.14993 -0.17608 0.40922 106 4YY 0.14277 0.01269 -0.19582 -0.01355 -0.33779 107 4ZZ -0.13885 0.02267 0.02190 0.01903 -0.04215 108 4XY 0.13915 0.00011 -0.13936 0.02643 0.04504 109 4XZ -0.06947 0.01354 0.17874 -0.00261 -0.12051 110 4YZ -0.15317 0.00193 -0.00839 0.11897 -0.21405 111 11 C 1S -0.00742 -0.00930 -0.02343 0.02561 -0.07316 112 2S 0.07417 -0.04159 -0.04596 -0.18501 -0.12182 113 2PX -0.01664 0.00098 0.04870 0.01166 -0.02123 114 2PY 0.10538 0.04585 -0.08489 -0.01619 -0.13074 115 2PZ -0.01755 0.02110 0.09457 0.09409 0.05280 116 3S 0.23908 0.26312 0.01864 -1.42508 3.26462 117 3PX -0.02340 0.00004 -0.00693 0.00819 -0.08213 118 3PY 0.38626 0.02255 0.07592 0.23561 -0.76581 119 3PZ -0.20537 -0.12087 0.04518 0.77398 -1.54041 120 4XX -0.07319 -0.02597 -0.14997 0.17609 -0.40928 121 4YY -0.14273 0.01271 0.19587 0.01353 0.33783 122 4ZZ 0.13884 0.02263 -0.02194 -0.01903 0.04217 123 4XY 0.13914 -0.00014 -0.13932 0.02642 0.04510 124 4XZ 0.06948 0.01350 -0.17875 0.00261 0.12052 125 4YZ -0.15320 -0.00189 -0.00837 0.11897 -0.21406 126 12 C 1S 0.01517 0.00356 -0.03782 -0.06334 0.04133 127 2S 0.18259 -0.06723 -0.45282 -0.73217 0.37865 128 2PX 0.09604 -0.03209 0.02006 -0.00089 -0.04273 129 2PY 0.06293 0.00408 0.13984 0.24089 -0.07685 130 2PZ -0.02370 0.02180 -0.04492 -0.00639 -0.12283 131 3S -0.58931 0.11929 2.00383 3.54766 -2.32050 132 3PX -0.44532 -0.02491 0.36122 0.15653 -0.26933 133 3PY 0.39308 0.14450 -0.95752 -1.42202 0.99558 134 3PZ -0.56931 -0.27084 -0.36367 0.05573 -0.63477 135 4XX 0.03333 0.04978 0.25700 0.06916 0.28803 136 4YY -0.00248 0.04269 0.07161 0.10235 0.00792 137 4ZZ -0.05881 -0.05121 -0.17591 0.10069 -0.39465 138 4XY -0.16645 0.03231 0.27312 -0.08613 -0.11964 139 4XZ -0.15795 0.04574 -0.01163 -0.02147 -0.08021 140 4YZ 0.02829 0.01527 -0.09028 -0.11321 0.01168 141 13 C 1S -0.00017 0.01276 0.00945 0.03394 0.01562 142 2S -0.21435 0.10359 -0.08357 0.49051 0.24285 143 2PX -0.00232 0.03099 -0.10452 0.00791 0.13232 144 2PY 0.01948 -0.03712 -0.05739 0.02302 -0.01641 145 2PZ 0.11363 -0.00109 -0.11677 -0.04584 0.05400 146 3S 0.34319 -0.31949 -0.50067 -2.48880 -0.28012 147 3PX 0.28786 -0.18296 -0.07578 -0.92865 -0.23506 148 3PY -0.42553 -0.05650 0.02895 0.97819 -0.02595 149 3PZ -0.31296 0.06232 -0.21359 -0.41364 -0.02948 150 4XX 0.23196 -0.04824 -0.07380 0.10251 0.13592 151 4YY -0.16196 0.01558 0.22964 -0.02522 -0.04243 152 4ZZ 0.00449 -0.01032 -0.05874 -0.21098 -0.21807 153 4XY -0.02028 -0.00967 0.06435 -0.22920 0.06474 154 4XZ 0.08627 -0.00847 -0.25387 0.25733 0.00401 155 4YZ -0.03216 0.00966 -0.17615 -0.15125 -0.19479 156 14 C 1S 0.00016 0.01276 -0.00945 -0.03393 -0.01562 157 2S 0.21438 0.10357 0.08355 -0.49050 -0.24284 158 2PX 0.00234 0.03102 0.10453 -0.00790 -0.13231 159 2PY 0.01949 0.03711 -0.05740 0.02303 -0.01640 160 2PZ -0.11362 -0.00105 0.11674 0.04583 -0.05400 161 3S -0.34317 -0.31931 0.50068 2.48878 0.28005 162 3PX -0.28788 -0.18287 0.07583 0.92874 0.23506 163 3PY -0.42550 0.05653 0.02897 0.97810 -0.02592 164 3PZ 0.31294 0.06231 0.21356 0.41365 0.02946 165 4XX -0.23194 -0.04817 0.07382 -0.10255 -0.13589 166 4YY 0.16194 0.01553 -0.22965 0.02526 0.04243 167 4ZZ -0.00453 -0.01035 0.05871 0.21096 0.21802 168 4XY -0.02024 0.00968 0.06431 -0.22918 0.06476 169 4XZ -0.08625 -0.00842 0.25385 -0.25735 -0.00404 170 4YZ -0.03213 -0.00963 -0.17615 -0.15123 -0.19478 171 15 C 1S -0.01517 0.00357 0.03782 0.06334 -0.04133 172 2S -0.18253 -0.06708 0.45291 0.73219 -0.37862 173 2PX -0.09601 -0.03206 -0.02005 0.00092 0.04275 174 2PY 0.06294 -0.00407 0.13984 0.24089 -0.07684 175 2PZ 0.02368 0.02177 0.04493 0.00639 0.12281 176 3S 0.58915 0.11868 -2.00376 -3.54748 2.32024 177 3PX 0.44533 -0.02498 -0.36126 -0.15658 0.26939 178 3PY 0.39293 -0.14473 -0.95754 -1.42198 0.99542 179 3PZ 0.56914 -0.27089 0.36358 -0.05578 0.63462 180 4XX -0.03330 0.04980 -0.25695 -0.06916 -0.28790 181 4YY 0.00248 0.04268 -0.07166 -0.10235 -0.00792 182 4ZZ 0.05878 -0.05124 0.17585 -0.10071 0.39453 183 4XY -0.16642 -0.03225 0.27308 -0.08616 -0.11959 184 4XZ 0.15789 0.04567 0.01166 0.02146 0.08017 185 4YZ 0.02829 -0.01528 -0.09022 -0.11320 0.01163 186 16 H 1S -0.01388 -0.05559 -0.04566 -0.12292 0.02707 187 2S -0.13738 -0.00888 0.12397 0.03417 -0.06027 188 3PX 0.18547 0.04425 -0.22893 0.03774 0.10938 189 3PY 0.09147 -0.00905 0.13884 0.30050 -0.11504 190 3PZ 0.10383 0.01077 0.13977 0.06826 0.15576 191 17 H 1S -0.02305 -0.02606 -0.04690 -0.04521 -0.00287 192 2S -0.08433 -0.00685 -0.07013 -0.13203 0.26998 193 3PX -0.06443 -0.00372 0.14590 -0.00338 -0.05191 194 3PY 0.09276 0.01825 0.00593 -0.00985 0.05630 195 3PZ 0.01552 0.06385 0.11146 -0.00651 0.16692 196 18 H 1S 0.02303 -0.02606 0.04690 0.04522 0.00284 197 2S 0.08434 -0.00683 0.07014 0.13204 -0.27000 198 3PX 0.06443 -0.00374 -0.14590 0.00338 0.05191 199 3PY 0.09277 -0.01827 0.00598 -0.00985 0.05630 200 3PZ -0.01549 0.06384 -0.11145 0.00651 -0.16686 201 19 H 1S 0.01388 -0.05558 0.04567 0.12291 -0.02706 202 2S 0.13736 -0.00894 -0.12400 -0.03418 0.06026 203 3PX -0.18546 0.04427 0.22891 -0.03773 -0.10938 204 3PY 0.09147 0.00904 0.13884 0.30050 -0.11500 205 3PZ -0.10378 0.01080 -0.13971 -0.06824 -0.15573 206 20 H 1S -0.03966 0.02264 -0.02155 -0.08533 -0.06088 207 2S -0.18857 -0.03458 -0.15221 0.12336 0.02131 208 3PX -0.08202 0.04359 -0.07783 -0.17104 -0.21062 209 3PY 0.08232 -0.01474 0.06085 -0.21542 0.07928 210 3PZ -0.06101 -0.02888 0.02048 -0.37010 -0.07811 211 21 H 1S 0.05909 0.06496 0.02887 -0.08343 -0.07680 212 2S -0.00167 0.04820 0.10793 0.12536 0.02283 213 3PX -0.01988 -0.00089 0.19609 -0.38590 -0.00474 214 3PY -0.00133 0.03356 -0.09621 -0.20995 -0.14776 215 3PZ -0.11465 0.04101 0.13929 0.14764 -0.02782 216 22 H 1S 0.03967 0.02264 0.02157 0.08534 0.06089 217 2S 0.18858 -0.03459 0.15225 -0.12335 -0.02128 218 3PX 0.08206 0.04356 0.07788 0.17104 0.21066 219 3PY 0.08231 0.01473 0.06084 -0.21545 0.07928 220 3PZ 0.06104 -0.02891 -0.02048 0.37009 0.07813 221 23 H 1S -0.05909 0.06496 -0.02889 0.08344 0.07681 222 2S 0.00167 0.04821 -0.10794 -0.12536 -0.02282 223 3PX 0.01990 -0.00091 -0.19611 0.38588 0.00471 224 3PY -0.00134 -0.03354 -0.09618 -0.20998 -0.14778 225 3PZ 0.11464 0.04099 -0.13931 -0.14765 0.02783 201 202 203 204 205 V V V V V Eigenvalues -- 3.09965 3.23784 3.24197 3.26768 3.28062 1 1 C 1S 0.03321 0.08898 -0.00405 -0.00384 -0.02261 2 2S -0.13241 0.38311 0.03820 0.01409 -0.02071 3 2PX -0.23781 -0.16491 -0.04368 -0.02877 -0.00130 4 2PY 0.12382 0.15919 -0.00644 -0.02073 -0.04852 5 2PZ -0.11039 0.09317 -0.03963 -0.05756 -0.06160 6 3S -1.37789 -3.84656 -0.10972 0.01695 0.44046 7 3PX -0.96647 -1.20027 -0.18489 -0.10623 0.03186 8 3PY 0.09413 -0.31609 0.04675 -0.03519 -0.02859 9 3PZ -0.29497 -1.61032 -0.09736 -0.01842 0.13355 10 4XX -0.29077 -0.31286 -0.06386 -0.06216 -0.04044 11 4YY 0.28429 0.27804 -0.01536 0.01595 -0.06164 12 4ZZ 0.11491 -0.04680 0.04750 0.03889 0.08256 13 4XY 0.26498 0.20936 0.06339 -0.02200 -0.01425 14 4XZ -0.14532 -0.10021 -0.04355 -0.06190 0.00571 15 4YZ 0.02708 -0.08173 0.05239 0.03711 0.04546 16 2 O 1S 0.01405 0.02617 0.00045 0.02020 -0.01380 17 2S -0.26880 -0.54266 -0.06673 -0.02348 0.08948 18 2PX 0.02218 0.02847 0.00977 -0.03399 -0.00931 19 2PY 0.01948 0.02780 0.02782 -0.07829 0.01899 20 2PZ 0.01972 0.01695 0.00578 -0.03404 0.01083 21 3S 0.72777 1.65603 0.20058 -0.22043 -0.08771 22 3PX -0.94757 -1.21014 -0.16852 -0.14509 0.14881 23 3PY -0.18239 0.08543 -0.01288 -0.10470 0.01248 24 3PZ -0.53522 -0.42334 -0.04353 -0.10267 0.02413 25 4XX 0.45601 0.48657 0.09099 0.06239 -0.06961 26 4YY -0.27607 -0.08083 -0.02326 -0.00863 -0.01773 27 4ZZ 0.04137 0.07339 0.00001 0.01514 -0.02558 28 4XY -0.26231 -0.19418 -0.00688 -0.15442 0.04301 29 4XZ 0.18998 0.14912 0.04615 -0.11083 0.02753 30 4YZ -0.22457 -0.09378 0.00033 -0.14249 0.01984 31 3 C 1S 0.00000 -0.00002 -0.01833 0.09437 -0.02855 32 2S 0.00000 0.00010 0.07953 -0.64038 0.22796 33 2PX 0.00000 0.00005 0.05901 -0.41333 0.09364 34 2PY -0.28852 -0.04965 0.00002 0.00002 -0.00001 35 2PZ -0.00001 0.00005 0.06894 -0.47524 0.11182 36 3S -0.00004 0.00020 0.28892 -0.49174 0.09351 37 3PX -0.00001 0.00005 0.04152 -0.43595 0.12314 38 3PY -0.51942 -0.45193 0.00027 0.00000 0.00001 39 3PZ 0.00000 -0.00002 -0.01354 -0.33627 0.11910 40 4XX 0.00000 0.00003 0.04861 -0.14892 0.01451 41 4YY -0.00002 -0.00013 -0.15299 0.94678 -0.24001 42 4ZZ 0.00001 0.00005 0.06756 -0.42047 0.07969 43 4XY 0.37246 0.12226 -0.00007 0.00000 0.00000 44 4XZ 0.00001 -0.00004 -0.04789 0.37651 -0.10918 45 4YZ 0.19242 0.06603 -0.00005 0.00006 -0.00002 46 4 C 1S -0.03322 -0.08898 -0.00394 -0.00385 -0.02260 47 2S 0.13244 -0.38310 0.03869 0.01406 -0.02068 48 2PX 0.23784 0.16487 -0.04389 -0.02876 -0.00131 49 2PY 0.12381 0.15922 0.00625 0.02074 0.04851 50 2PZ 0.11039 -0.09321 -0.03951 -0.05756 -0.06158 51 3S 1.37791 3.84664 -0.11446 0.01726 0.44014 52 3PX 0.96654 1.20014 -0.18630 -0.10613 0.03185 53 3PY 0.09407 -0.31630 -0.04633 0.03518 0.02864 54 3PZ 0.29499 1.61029 -0.09933 -0.01827 0.13347 55 4XX 0.29079 0.31281 -0.06423 -0.06214 -0.04046 56 4YY -0.28432 -0.27804 -0.01501 0.01595 -0.06160 57 4ZZ -0.11492 0.04689 0.04742 0.03888 0.08254 58 4XY 0.26500 0.20931 -0.06365 0.02202 0.01426 59 4XZ 0.14537 0.10019 -0.04368 -0.06189 0.00570 60 4YZ 0.02705 -0.08184 -0.05229 -0.03712 -0.04546 61 5 H 1S 0.00000 -0.00007 -0.08937 0.48271 -0.11379 62 2S 0.00000 -0.00006 -0.06844 0.49217 -0.15534 63 3PX 0.00000 -0.00002 -0.01994 0.11408 -0.01522 64 3PY -0.00305 0.02472 -0.00002 0.00004 -0.00001 65 3PZ 0.00000 0.00013 0.15376 -0.94088 0.24120 66 6 H 1S 0.00001 -0.00008 -0.09162 0.41497 -0.10038 67 2S 0.00001 -0.00009 -0.08992 0.44683 -0.12162 68 3PX 0.00000 0.00012 0.13240 -0.74550 0.19847 69 3PY -0.13207 -0.06746 0.00004 -0.00001 0.00000 70 3PZ -0.00001 -0.00003 -0.03646 0.19667 -0.04611 71 7 O 1S -0.01405 -0.02616 0.00048 0.02020 -0.01380 72 2S 0.26883 0.54262 -0.06739 -0.02343 0.08945 73 2PX -0.02219 -0.02845 0.00980 -0.03399 -0.00931 74 2PY 0.01948 0.02776 -0.02785 0.07829 -0.01899 75 2PZ -0.01972 -0.01694 0.00580 -0.03403 0.01083 76 3S -0.72781 -1.65595 0.20258 -0.22058 -0.08765 77 3PX 0.94764 1.21000 -0.16998 -0.14500 0.14875 78 3PY -0.18246 0.08542 0.01278 0.10472 -0.01250 79 3PZ 0.53523 0.42333 -0.04403 -0.10263 0.02411 80 4XX -0.45606 -0.48649 0.09158 0.06236 -0.06958 81 4YY 0.27613 0.08083 -0.02335 -0.00865 -0.01771 82 4ZZ -0.04141 -0.07339 0.00009 0.01515 -0.02557 83 4XY -0.26230 -0.19416 0.00710 0.15442 -0.04300 84 4XZ -0.19002 -0.14910 0.04633 -0.11083 0.02753 85 4YZ -0.22455 -0.09377 -0.00022 0.14249 -0.01984 86 8 H 1S 0.00206 -0.08947 -0.07570 -0.05417 -0.08332 87 2S -0.09321 0.05897 -0.01135 -0.02968 -0.05022 88 3PX -0.16665 -0.21586 0.01870 -0.02977 -0.02695 89 3PY 0.01413 0.08019 0.04629 0.00827 0.05522 90 3PZ 0.03348 -0.23048 -0.07880 -0.08527 -0.13281 91 9 H 1S -0.00205 0.08937 -0.07582 -0.05417 -0.08334 92 2S 0.09321 -0.05898 -0.01128 -0.02969 -0.05024 93 3PX 0.16664 0.21586 0.01844 -0.02975 -0.02695 94 3PY 0.01412 0.08010 -0.04639 -0.00826 -0.05522 95 3PZ -0.03348 0.23037 -0.07909 -0.08526 -0.13285 96 10 C 1S 0.00998 -0.00324 -0.00742 -0.01882 -0.05241 97 2S 0.21052 -0.57191 -0.09915 0.22269 0.54743 98 2PX -0.00364 0.01207 0.00506 0.02847 0.02162 99 2PY 0.29334 -0.26307 -0.03360 -0.04592 -0.21799 100 2PZ 0.05400 0.08438 0.00776 0.09687 0.39425 101 3S -1.10037 0.60148 0.23760 0.04375 0.43436 102 3PX 0.05665 0.04186 -0.01054 -0.03747 0.04372 103 3PY -0.62440 0.81622 -0.03233 -0.05179 -0.24778 104 3PZ 0.07995 0.20129 -0.10484 0.06479 0.33336 105 4XX 0.02589 0.08440 -0.02371 -0.10443 -0.30739 106 4YY 0.49389 -0.36495 0.01659 -0.07403 -0.14479 107 4ZZ -0.44546 0.51715 0.06282 0.04227 0.23875 108 4XY -0.02324 0.05443 0.00201 -0.00548 -0.03810 109 4XZ -0.01372 0.02528 0.02192 0.00842 0.04603 110 4YZ -0.27141 0.14713 0.00203 -0.10436 -0.46694 111 11 C 1S -0.00998 0.00323 -0.00742 -0.01882 -0.05240 112 2S -0.21053 0.57178 -0.09984 0.22273 0.54740 113 2PX 0.00366 -0.01209 0.00508 0.02847 0.02163 114 2PY 0.29334 -0.26301 0.03392 0.04590 0.21798 115 2PZ -0.05399 -0.08435 0.00787 0.09687 0.39426 116 3S 1.10032 -0.60114 0.23832 0.04367 0.43424 117 3PX -0.05671 -0.04181 -0.01048 -0.03747 0.04373 118 3PY -0.62442 0.81629 0.03137 0.05186 0.24778 119 3PZ -0.07996 -0.20138 -0.10460 0.06477 0.33345 120 4XX -0.02588 -0.08444 -0.02361 -0.10444 -0.30737 121 4YY -0.49386 0.36497 0.01616 -0.07401 -0.14485 122 4ZZ 0.44542 -0.51706 0.06345 0.04224 0.23881 123 4XY -0.02328 0.05447 -0.00207 0.00549 0.03810 124 4XZ 0.01369 -0.02523 0.02195 0.00842 0.04604 125 4YZ -0.27145 0.14719 -0.00219 0.10436 0.46690 126 12 C 1S 0.03483 0.02265 -0.01004 -0.01069 -0.01619 127 2S 0.04086 0.83802 0.03869 0.10450 0.30002 128 2PX -0.00337 0.01524 -0.07964 -0.00474 0.01692 129 2PY -0.14172 -0.15864 -0.06049 0.02213 0.05148 130 2PZ -0.16500 0.20556 -0.05030 0.00306 0.05650 131 3S -0.66854 -2.55362 0.07406 0.00192 -0.26437 132 3PX 0.01255 -0.41331 -0.16468 -0.03828 0.00452 133 3PY 0.66541 0.81988 -0.03874 0.01812 0.17319 134 3PZ 0.13316 -0.26336 -0.16040 0.03964 0.06541 135 4XX 0.15950 -0.25501 0.11879 -0.05181 -0.17465 136 4YY -0.15309 -0.20324 -0.08509 0.00104 0.01976 137 4ZZ -0.01938 0.05118 -0.07496 -0.03346 -0.04224 138 4XY 0.07172 0.01945 0.07689 0.01556 0.00131 139 4XZ -0.08001 -0.04913 0.12590 0.02854 -0.01342 140 4YZ 0.16643 -0.27831 0.05811 0.02059 0.01954 141 13 C 1S -0.01964 -0.03130 -0.07056 -0.01207 -0.00336 142 2S -0.12386 -0.37724 0.68559 0.09769 -0.12692 143 2PX -0.02689 0.09489 -0.30725 -0.04593 0.02940 144 2PY -0.01081 -0.00342 0.16866 0.02406 0.00667 145 2PZ 0.07009 -0.02875 -0.17209 -0.00515 0.03770 146 3S 0.97462 1.63384 0.27924 0.08460 0.20927 147 3PX 0.43530 0.68165 -0.40390 -0.06190 0.10486 148 3PY -0.39817 -0.60368 0.14289 0.03331 -0.02524 149 3PZ -0.23339 0.15203 -0.17404 -0.00787 0.14755 150 4XX 0.00238 0.03036 -0.19885 -0.02341 0.04270 151 4YY -0.00775 -0.04972 -0.28181 -0.04206 0.01025 152 4ZZ -0.03655 0.10223 0.19615 0.01811 -0.01361 153 4XY 0.00417 0.05268 -0.28996 -0.04745 0.00995 154 4XZ -0.06650 0.12136 -0.29906 -0.04175 0.05642 155 4YZ -0.01692 -0.02947 -0.15231 -0.00883 0.03396 156 14 C 1S 0.01963 0.03121 -0.07060 -0.01207 -0.00336 157 2S 0.12388 0.37806 0.68514 0.09773 -0.12694 158 2PX 0.02690 -0.09525 -0.30715 -0.04594 0.02942 159 2PY -0.01082 -0.00362 -0.16864 -0.02406 -0.00666 160 2PZ -0.07010 0.02853 -0.17214 -0.00515 0.03771 161 3S -0.97455 -1.63350 0.28130 0.08447 0.20932 162 3PX -0.43533 -0.68218 -0.40308 -0.06197 0.10490 163 3PY -0.39817 -0.60380 -0.14213 -0.03335 0.02528 164 3PZ 0.23338 -0.15226 -0.17383 -0.00788 0.14757 165 4XX -0.00238 -0.03059 -0.19878 -0.02340 0.04271 166 4YY 0.00774 0.04938 -0.28193 -0.04208 0.01026 167 4ZZ 0.03655 -0.10200 0.19629 0.01811 -0.01363 168 4XY 0.00417 0.05303 0.28991 0.04745 -0.00998 169 4XZ 0.06651 -0.12171 -0.29890 -0.04176 0.05644 170 4YZ -0.01692 -0.02927 0.15234 0.00883 -0.03398 171 15 C 1S -0.03483 -0.02266 -0.01001 -0.01070 -0.01619 172 2S -0.04087 -0.83803 0.03972 0.10443 0.30011 173 2PX 0.00337 -0.01536 -0.07962 -0.00474 0.01692 174 2PY -0.14173 -0.15854 0.06072 -0.02215 -0.05150 175 2PZ 0.16499 -0.20563 -0.05005 0.00304 0.05651 176 3S 0.66861 2.55354 0.07088 0.00217 -0.26458 177 3PX -0.01244 0.41311 -0.16515 -0.03824 0.00448 178 3PY 0.66541 0.81989 0.03774 -0.01807 -0.17332 179 3PZ -0.13312 0.26316 -0.16070 0.03965 0.06538 180 4XX -0.15948 0.25518 0.11848 -0.05179 -0.17468 181 4YY 0.15305 0.20314 -0.08535 0.00107 0.01978 182 4ZZ 0.01939 -0.05126 -0.07489 -0.03347 -0.04227 183 4XY 0.07172 0.01933 -0.07693 -0.01555 -0.00129 184 4XZ 0.08000 0.04923 0.12582 0.02854 -0.01342 185 4YZ 0.16648 -0.27833 -0.05778 -0.02061 -0.01953 186 16 H 1S 0.04814 0.16274 0.03389 -0.02687 -0.07214 187 2S -0.13809 -0.09998 0.03224 -0.03755 -0.12149 188 3PX -0.09212 -0.01021 0.02853 0.00258 -0.01225 189 3PY -0.21685 -0.11380 -0.05955 0.06503 0.16582 190 3PZ -0.05944 0.16695 0.00783 -0.01621 -0.04162 191 17 H 1S 0.00185 0.05487 -0.03606 -0.11025 -0.53284 192 2S 0.04698 -0.05117 0.00172 -0.11094 -0.51304 193 3PX 0.01430 0.01009 0.00423 0.02859 0.04766 194 3PY 0.30550 -0.31467 0.01641 0.13091 0.53584 195 3PZ -0.21048 0.12279 0.03723 0.17180 0.72247 196 18 H 1S -0.00184 -0.05494 -0.03598 -0.11026 -0.53284 197 2S -0.04698 0.05115 0.00166 -0.11094 -0.51303 198 3PX -0.01427 -0.01010 0.00424 0.02858 0.04763 199 3PY 0.30550 -0.31471 -0.01603 -0.13095 -0.53587 200 3PZ 0.21048 -0.12273 0.03736 0.17179 0.72246 201 19 H 1S -0.04815 -0.16268 0.03411 -0.02689 -0.07216 202 2S 0.13808 0.10003 0.03213 -0.03755 -0.12153 203 3PX 0.09207 0.01020 0.02851 0.00258 -0.01225 204 3PY -0.21685 -0.11369 0.05973 -0.06505 -0.16586 205 3PZ 0.05945 -0.16692 0.00803 -0.01623 -0.04163 206 20 H 1S -0.00552 -0.03568 -0.31863 -0.05679 -0.00390 207 2S -0.13730 -0.13578 -0.34458 -0.08094 -0.03908 208 3PX 0.01209 -0.06878 -0.46649 -0.09219 -0.01381 209 3PY 0.06365 0.00580 -0.21131 -0.03167 -0.00138 210 3PZ -0.00892 0.14309 0.35218 0.05441 -0.03840 211 21 H 1S 0.08980 0.15133 -0.31411 -0.03562 0.03056 212 2S 0.02707 -0.08438 -0.34439 -0.04243 0.08636 213 3PX 0.04425 0.04454 0.00824 0.00682 0.00911 214 3PY 0.01377 0.08038 -0.20672 -0.02187 0.02133 215 3PZ -0.05968 0.02156 -0.60865 -0.06953 0.07027 216 22 H 1S 0.00552 0.03531 -0.31866 -0.05678 -0.00393 217 2S 0.13729 0.13537 -0.34473 -0.08092 -0.03910 218 3PX -0.01208 0.06823 -0.46655 -0.09218 -0.01384 219 3PY 0.06365 0.00604 0.21132 0.03167 0.00139 220 3PZ 0.00894 -0.14267 0.35235 0.05439 -0.03837 221 23 H 1S -0.08981 -0.15171 -0.31392 -0.03563 0.03054 222 2S -0.02708 0.08396 -0.34448 -0.04242 0.08633 223 3PX -0.04423 -0.04451 0.00831 0.00682 0.00911 224 3PY 0.01378 0.08064 0.20663 0.02188 -0.02133 225 3PZ 0.05965 -0.02230 -0.60860 -0.06952 0.07024 206 207 208 209 210 V V V V V Eigenvalues -- 3.32418 3.36588 3.40758 3.42088 3.43592 1 1 C 1S -0.00613 0.04946 -0.04468 -0.00935 -0.02254 2 2S 0.09065 -0.65255 -0.10503 -0.09395 0.01938 3 2PX -0.04828 0.10922 -0.02565 0.02972 -0.04884 4 2PY -0.00835 0.04004 -0.05861 0.00443 -0.00817 5 2PZ -0.12809 0.41509 0.07147 0.07844 0.09516 6 3S -0.38009 0.30273 2.05704 0.25881 0.31374 7 3PX -0.20515 0.23019 -0.23066 -0.05847 -0.03329 8 3PY -0.00826 0.09595 0.30015 -0.01794 0.05144 9 3PZ -0.36437 0.81547 0.75996 0.07774 0.20214 10 4XX -0.18056 0.60334 0.14705 0.10222 0.07992 11 4YY 0.01507 0.22523 -0.18845 -0.02683 -0.07384 12 4ZZ 0.07469 -0.39515 -0.03742 -0.10319 -0.12873 13 4XY 0.01262 -0.08397 0.05412 -0.01209 0.01789 14 4XZ -0.02684 -0.04931 0.00308 -0.00372 -0.04979 15 4YZ 0.17585 -0.42377 -0.05660 -0.05729 -0.08683 16 2 O 1S 0.00808 0.00034 -0.01841 0.00464 -0.00184 17 2S -0.08273 0.11251 0.13276 0.01368 0.05998 18 2PX 0.00254 0.03284 -0.00558 0.00578 -0.00804 19 2PY 0.01556 -0.02604 -0.00524 -0.00260 -0.00542 20 2PZ -0.00478 0.00357 0.01201 0.00023 0.00630 21 3S 0.20133 -0.36374 -0.28348 -0.08332 -0.14906 22 3PX -0.28576 0.37079 0.33463 0.07341 0.12489 23 3PY -0.04230 -0.01962 -0.05608 0.00197 -0.03274 24 3PZ -0.08068 0.14405 0.01929 0.04203 -0.02143 25 4XX 0.17028 -0.22227 -0.16932 -0.02934 -0.03574 26 4YY -0.03646 0.02872 -0.04223 0.02778 -0.01738 27 4ZZ -0.00606 0.05509 -0.03327 0.02517 0.00578 28 4XY -0.05360 0.08471 0.08231 0.03819 -0.00125 29 4XZ 0.00821 -0.09991 -0.00144 -0.02434 -0.00321 30 4YZ -0.06531 0.07379 0.03541 0.01326 0.04207 31 3 C 1S 0.00000 0.01312 0.00000 0.00243 0.00245 32 2S 0.00001 0.13081 0.00002 0.00237 0.00973 33 2PX 0.00000 0.03069 0.00002 0.08260 -0.18925 34 2PY -0.06171 0.00000 0.00745 0.00000 -0.00002 35 2PZ 0.00000 -0.04398 0.00000 -0.06699 0.21296 36 3S -0.00002 -0.55046 -0.00009 -0.05373 -0.05625 37 3PX 0.00001 0.35678 0.00006 0.10773 -0.16860 38 3PY -0.14391 0.00000 0.14271 0.00001 -0.00008 39 3PZ 0.00000 -0.13154 0.00000 -0.08072 0.17412 40 4XX 0.00000 -0.01098 0.00002 0.13903 -0.36221 41 4YY -0.00001 0.01661 -0.00002 -0.02020 0.00247 42 4ZZ 0.00000 -0.07641 -0.00001 -0.11240 0.36221 43 4XY 0.08486 -0.00001 -0.01567 0.00000 0.00003 44 4XZ 0.00000 0.00406 -0.00001 -0.03102 0.07753 45 4YZ 0.01317 0.00001 -0.02180 0.00001 -0.00001 46 4 C 1S 0.00613 0.04945 0.04467 -0.00935 -0.02255 47 2S -0.09069 -0.65251 0.10495 -0.09388 0.01916 48 2PX 0.04829 0.10919 0.02567 0.02972 -0.04883 49 2PY -0.00837 -0.04004 -0.05862 -0.00443 0.00813 50 2PZ 0.12812 0.41505 -0.07139 0.07842 0.09535 51 3S 0.38018 0.30312 -2.05702 0.25850 0.31494 52 3PX 0.20519 0.23008 0.23069 -0.05843 -0.03320 53 3PY -0.00828 -0.09602 0.30016 0.01804 -0.05161 54 3PZ 0.36444 0.81548 -0.75975 0.07758 0.20302 55 4XX 0.18060 0.60330 -0.14696 0.10218 0.08022 56 4YY -0.01509 0.22508 0.18844 -0.02686 -0.07382 57 4ZZ -0.07467 -0.39501 0.03728 -0.10315 -0.12890 58 4XY 0.01262 0.08394 0.05411 0.01210 -0.01790 59 4XZ 0.02685 -0.04931 -0.00310 -0.00372 -0.04980 60 4YZ 0.17589 0.42379 -0.05648 0.05726 0.08703 61 5 H 1S 0.00000 0.13345 0.00002 0.08905 -0.22991 62 2S 0.00000 0.18624 0.00002 0.07220 -0.15251 63 3PX 0.00000 -0.04847 -0.00001 0.00249 -0.03115 64 3PY 0.02334 0.00000 -0.01224 0.00000 0.00000 65 3PZ 0.00001 -0.12617 -0.00002 -0.11373 0.32541 66 6 H 1S 0.00000 -0.01664 -0.00001 -0.09633 0.24594 67 2S 0.00000 -0.16154 -0.00003 -0.09350 0.17893 68 3PX 0.00000 0.05701 0.00003 0.13830 -0.32578 69 3PY -0.03376 0.00000 0.00645 0.00000 -0.00002 70 3PZ 0.00000 0.00744 -0.00001 -0.03225 0.09323 71 7 O 1S -0.00808 0.00034 0.01841 0.00464 -0.00185 72 2S 0.08276 0.11252 -0.13274 0.01366 0.06010 73 2PX -0.00253 0.03284 0.00557 0.00577 -0.00803 74 2PY 0.01557 0.02604 -0.00523 0.00260 0.00543 75 2PZ 0.00478 0.00357 -0.01200 0.00023 0.00631 76 3S -0.20142 -0.36375 0.28349 -0.08326 -0.14948 77 3PX 0.28582 0.37080 -0.33453 0.07336 0.12525 78 3PY -0.04231 0.01962 -0.05610 -0.00199 0.03277 79 3PZ 0.08069 0.14405 -0.01928 0.04204 -0.02136 80 4XX -0.17031 -0.22227 0.16926 -0.02932 -0.03591 81 4YY 0.03648 0.02871 0.04220 0.02779 -0.01735 82 4ZZ 0.00606 0.05507 0.03327 0.02516 0.00580 83 4XY -0.05360 -0.08470 0.08227 -0.03818 0.00119 84 4XZ -0.00822 -0.09991 0.00145 -0.02435 -0.00325 85 4YZ -0.06531 -0.07379 0.03538 -0.01325 -0.04213 86 8 H 1S 0.15906 0.54880 0.01431 0.06715 0.08613 87 2S 0.11259 0.60493 -0.11019 0.02881 0.06933 88 3PX 0.02164 0.03852 -0.04693 0.01123 0.03205 89 3PY -0.03551 -0.37665 -0.01670 -0.04377 -0.04768 90 3PZ 0.20063 0.78774 -0.00935 0.12283 0.10258 91 9 H 1S -0.15903 0.54889 -0.01418 0.06718 0.08591 92 2S -0.11256 0.60500 0.11031 0.02887 0.06900 93 3PX -0.02164 0.03853 0.04696 0.01125 0.03202 94 3PY -0.03547 0.37663 -0.01663 0.04378 0.04756 95 3PZ -0.20058 0.78788 0.00951 0.12288 0.10230 96 10 C 1S 0.00744 -0.00346 -0.05155 0.01686 -0.00601 97 2S -0.08811 0.14181 0.18392 -0.04089 0.14175 98 2PX -0.00486 0.00192 -0.00432 0.00226 -0.01044 99 2PY 0.11851 -0.03787 -0.19001 -0.00400 0.03671 100 2PZ -0.09077 0.08396 0.02270 0.04552 -0.16575 101 3S -0.19771 0.07266 1.77487 -0.13675 -0.13613 102 3PX 0.00183 -0.02174 -0.05701 0.03858 -0.01870 103 3PY -0.13465 -0.06621 0.40360 -0.00999 0.13933 104 3PZ -0.04533 0.09666 -0.72105 0.07979 -0.10578 105 4XX 0.06686 -0.05634 -0.23566 0.03353 -0.00569 106 4YY 0.04833 -0.00142 -0.19722 0.07164 -0.06222 107 4ZZ -0.11016 0.00235 0.15756 -0.00286 -0.07212 108 4XY 0.01599 -0.01939 -0.01450 -0.00269 0.00915 109 4XZ 0.00122 0.06406 0.06678 -0.02559 0.00358 110 4YZ 0.16459 -0.10874 -0.12554 -0.02945 0.12960 111 11 C 1S -0.00744 -0.00347 0.05155 0.01686 -0.00603 112 2S 0.08816 0.14182 -0.18386 -0.04092 0.14189 113 2PX 0.00487 0.00192 0.00430 0.00226 -0.01044 114 2PY 0.11852 0.03790 -0.19003 0.00398 -0.03667 115 2PZ 0.09081 0.08396 -0.02279 0.04551 -0.16574 116 3S 0.19771 0.07287 -1.77487 -0.13694 -0.13549 117 3PX -0.00184 -0.02174 0.05702 0.03859 -0.01875 118 3PY -0.13464 0.06613 0.40350 0.01002 -0.13942 119 3PZ 0.04537 0.09660 0.72098 0.07987 -0.10610 120 4XX -0.06687 -0.05637 0.23565 0.03356 -0.00580 121 4YY -0.04835 -0.00146 0.19720 0.07165 -0.06221 122 4ZZ 0.11018 0.00239 -0.15760 -0.00286 -0.07214 123 4XY 0.01599 0.01938 -0.01449 0.00269 -0.00914 124 4XZ -0.00121 0.06408 -0.06678 -0.02560 0.00362 125 4YZ 0.16463 0.10874 -0.12558 0.02944 -0.12951 126 12 C 1S -0.00101 0.01369 0.01257 0.01080 -0.06702 127 2S 0.17822 0.11821 -1.10809 -0.04747 0.55629 128 2PX 0.04414 -0.05827 0.06143 -0.01245 -0.00990 129 2PY 0.29818 -0.03153 -0.20368 -0.06664 0.39696 130 2PZ 0.05516 0.05327 0.02153 0.00287 0.01320 131 3S -0.30646 -0.54016 2.25939 -0.14392 0.20367 132 3PX 0.08286 -0.21028 0.27303 -0.04978 -0.02741 133 3PY 0.49679 0.16493 -1.72197 -0.10031 0.74812 134 3PZ 0.18910 0.08150 -0.04135 0.08164 0.10751 135 4XX -0.30621 -0.05791 0.39774 0.03984 -0.49802 136 4YY 0.41660 -0.04797 -0.23297 -0.08891 0.54169 137 4ZZ -0.08652 0.04378 0.43192 0.08939 -0.49986 138 4XY 0.01154 0.01855 -0.03783 0.03719 0.03666 139 4XZ -0.07537 0.09043 -0.08170 0.03332 0.02908 140 4YZ 0.02655 -0.08545 -0.07571 -0.09593 0.01430 141 13 C 1S 0.03646 -0.02009 0.05937 -0.00109 -0.03588 142 2S -0.43154 -0.01049 -0.30927 0.01806 0.18428 143 2PX 0.24287 0.01990 0.09769 -0.26824 0.00717 144 2PY -0.22398 0.03434 -0.24381 0.00431 0.01658 145 2PZ 0.16522 -0.09146 0.00145 0.48749 0.10531 146 3S 0.17924 0.27555 -1.37820 0.02813 0.23686 147 3PX 0.54739 0.13721 -0.11995 -0.25897 0.07064 148 3PY -0.38297 -0.03269 0.05608 0.02565 -0.05494 149 3PZ 0.16046 -0.12600 0.04311 0.45157 0.10354 150 4XX 0.07725 -0.07237 -0.02857 0.43729 0.02208 151 4YY 0.32561 -0.07113 0.48613 -0.00263 -0.13443 152 4ZZ -0.21235 0.09061 -0.21680 -0.44300 -0.13849 153 4XY 0.30652 -0.00344 0.11887 -0.23259 -0.01413 154 4XZ 0.21513 0.04208 0.19643 -0.37193 -0.05227 155 4YZ 0.19360 -0.10153 0.03015 0.41312 0.07486 156 14 C 1S -0.03646 -0.02008 -0.05939 -0.00110 -0.03584 157 2S 0.43149 -0.01057 0.30938 0.01808 0.18418 158 2PX -0.24288 0.01992 -0.09767 -0.26825 0.00722 159 2PY -0.22396 -0.03428 -0.24381 -0.00433 -0.01647 160 2PZ -0.16522 -0.09145 -0.00148 0.48750 0.10531 161 3S -0.17920 0.27535 1.37835 0.02830 0.23606 162 3PX -0.54739 0.13720 0.12004 -0.25896 0.07051 163 3PY -0.38292 0.03275 0.05611 -0.02561 0.05483 164 3PZ -0.16045 -0.12598 -0.04313 0.45158 0.10366 165 4XX -0.07719 -0.07238 0.02852 0.43733 0.02208 166 4YY -0.32566 -0.07103 -0.48623 -0.00268 -0.13418 167 4ZZ 0.21235 0.09059 0.21680 -0.44301 -0.13862 168 4XY 0.30649 0.00342 0.11881 0.23258 0.01404 169 4XZ -0.21509 0.04213 -0.19640 -0.37198 -0.05220 170 4YZ 0.19359 0.10150 0.03018 -0.41308 -0.07489 171 15 C 1S 0.00101 0.01370 -0.01260 0.01080 -0.06703 172 2S -0.17823 0.11805 1.10842 -0.04734 0.55581 173 2PX -0.04414 -0.05824 -0.06144 -0.01246 -0.00986 174 2PY 0.29819 0.03157 -0.20387 0.06662 -0.39690 175 2PZ -0.05512 0.05327 -0.02155 0.00288 0.01313 176 3S 0.30638 -0.53982 -2.25926 -0.14421 0.20498 177 3PX -0.08282 -0.21026 -0.27313 -0.04982 -0.02717 178 3PY 0.49681 -0.16470 -1.72236 0.10011 -0.74733 179 3PZ -0.18904 0.08141 0.04126 0.08163 0.10743 180 4XX 0.30619 -0.05784 -0.39799 0.03978 -0.49783 181 4YY -0.41662 -0.04799 0.23324 -0.08889 0.54161 182 4ZZ 0.08655 0.04387 -0.43218 0.08937 -0.49972 183 4XY 0.01149 -0.01856 -0.03781 -0.03719 -0.03659 184 4XZ 0.07537 0.09042 0.08169 0.03334 0.02898 185 4YZ 0.02653 0.08545 -0.07569 0.09591 -0.01427 186 16 H 1S -0.33160 0.05138 0.36796 0.09641 -0.56672 187 2S -0.31504 -0.01037 0.69207 0.09741 -0.61546 188 3PX -0.04546 0.03669 -0.05197 -0.01554 0.01526 189 3PY 0.51101 -0.05648 -0.56670 -0.13332 0.82262 190 3PZ -0.04037 0.00901 -0.00621 0.02460 0.03638 191 17 H 1S -0.14088 -0.10573 0.15650 -0.01793 0.13378 192 2S -0.06368 -0.11459 -0.05238 -0.01472 0.13938 193 3PX 0.01995 0.00048 -0.01177 -0.00087 -0.00855 194 3PY 0.13861 0.08934 -0.17263 0.00081 -0.09834 195 3PZ 0.19295 0.14412 -0.23726 0.02291 -0.14062 196 18 H 1S 0.14084 -0.10571 -0.15643 -0.01795 0.13384 197 2S 0.06363 -0.11459 0.05245 -0.01472 0.13935 198 3PX -0.01994 0.00047 0.01176 -0.00087 -0.00855 199 3PY 0.13857 -0.08932 -0.17259 -0.00082 0.09838 200 3PZ -0.19288 0.14410 0.23719 0.02294 -0.14074 201 19 H 1S 0.33162 0.05143 -0.36824 0.09638 -0.56660 202 2S 0.31505 -0.01027 -0.69239 0.09734 -0.61519 203 3PX 0.04549 0.03668 0.05196 -0.01552 0.01517 204 3PY 0.51103 0.05656 -0.56711 0.13327 -0.82243 205 3PZ 0.04040 0.00902 0.00620 0.02461 0.03631 206 20 H 1S -0.25289 0.04729 -0.26147 -0.48357 -0.08504 207 2S -0.35240 0.04520 -0.28306 -0.41593 -0.08373 208 3PX -0.32041 0.03748 -0.36097 -0.55699 -0.13898 209 3PY -0.12375 0.02004 -0.18654 -0.28642 -0.06976 210 3PZ 0.29787 -0.02831 0.16271 0.31579 0.02470 211 21 H 1S -0.24439 -0.12782 -0.25097 0.45831 0.06118 212 2S -0.33373 -0.15943 -0.28735 0.38140 0.03465 213 3PX 0.03989 -0.01488 -0.06312 0.08431 -0.03222 214 3PY -0.12175 -0.10307 -0.17233 0.28104 0.01494 215 3PZ -0.49861 -0.16093 -0.31154 0.60330 0.07599 216 22 H 1S 0.25290 0.04724 0.26149 -0.48354 -0.08515 217 2S 0.35240 0.04513 0.28307 -0.41590 -0.08383 218 3PX 0.32041 0.03740 0.36096 -0.55693 -0.13914 219 3PY -0.12376 -0.02000 -0.18656 0.28644 0.06985 220 3PZ -0.29788 -0.02827 -0.16274 0.31578 0.02477 221 23 H 1S 0.24440 -0.12787 0.25092 0.45832 0.06103 222 2S 0.33375 -0.15950 0.28730 0.38142 0.03447 223 3PX -0.03989 -0.01487 0.06308 0.08429 -0.03224 224 3PY -0.12177 0.10310 -0.17231 -0.28108 -0.01484 225 3PZ 0.49864 -0.16100 0.31146 0.60330 0.07582 211 212 213 214 215 V V V V V Eigenvalues -- 3.43804 3.46300 3.54861 3.68314 4.06984 1 1 C 1S -0.03076 0.03304 0.00757 0.00163 -0.03123 2 2S 0.14792 -0.45316 -0.00014 0.16796 0.32524 3 2PX 0.03647 0.09752 -0.01070 -0.00370 -0.05916 4 2PY -0.01127 0.20454 0.00490 0.02088 0.04565 5 2PZ 0.01029 0.38547 -0.04387 0.00869 -0.02591 6 3S 0.32120 0.38948 -0.00910 -0.56243 -0.97371 7 3PX -0.03892 0.40057 -0.00925 -0.15952 -0.55702 8 3PY -0.01922 0.27891 -0.10878 -0.17852 0.13702 9 3PZ 0.13276 1.23692 0.14546 -0.34071 -0.19954 10 4XX -0.04986 0.48473 -0.06042 -0.12282 -0.18229 11 4YY -0.11459 0.35949 0.07886 0.00752 -0.09506 12 4ZZ -0.03649 -0.56225 0.04583 -0.03929 -0.11636 13 4XY 0.00612 -0.07691 0.03526 -0.05392 -0.05202 14 4XZ 0.07093 -0.08183 0.02190 -0.01632 -0.05200 15 4YZ 0.00087 -0.44409 0.01872 0.01815 -0.01669 16 2 O 1S -0.00856 0.00881 -0.00657 -0.01578 -0.39012 17 2S 0.01394 0.07543 0.00626 -0.05596 -0.45092 18 2PX -0.01067 0.03756 -0.00632 -0.00448 0.06629 19 2PY 0.00570 -0.02006 -0.00473 -0.00130 -0.13400 20 2PZ -0.00116 0.01394 -0.00059 0.00426 -0.00806 21 3S 0.09456 -0.50048 0.01896 0.37955 4.93725 22 3PX 0.13457 0.35249 -0.01049 -0.14010 -0.36924 23 3PY 0.08408 -0.00415 0.01130 0.05718 0.91327 24 3PZ 0.10103 0.07316 -0.03366 -0.03387 0.03534 25 4XX -0.12433 -0.16067 -0.01222 -0.00333 -1.15955 26 4YY 0.02318 0.08920 -0.03771 -0.04494 -1.23403 27 4ZZ 0.03609 0.05391 -0.01018 -0.06908 -1.34221 28 4XY 0.12590 0.02937 -0.01919 -0.03826 0.00471 29 4XZ 0.02200 -0.06239 0.02524 0.00613 0.06299 30 4YZ -0.02033 0.09331 -0.02169 -0.02826 0.07407 31 3 C 1S -0.00424 0.00000 0.00000 0.00000 -0.06234 32 2S 0.14776 0.00002 0.00000 0.00000 0.65448 33 2PX 0.54344 0.00005 0.00000 0.00000 0.04578 34 2PY 0.00001 0.04746 -0.01777 -0.01738 0.00000 35 2PZ -0.52220 -0.00003 0.00000 0.00000 0.04325 36 3S -0.30891 -0.00004 0.00000 0.00001 -2.42316 37 3PX 0.65178 0.00006 0.00000 0.00000 0.62448 38 3PY -0.00003 0.13407 -0.01069 -0.00004 -0.00002 39 3PZ -0.43626 -0.00001 0.00000 0.00000 0.59733 40 4XX 0.94617 0.00008 0.00000 0.00000 -0.43689 41 4YY -0.15200 -0.00003 0.00000 0.00000 -0.10051 42 4ZZ -0.91955 -0.00007 0.00000 0.00000 -0.38988 43 4XY 0.00002 -0.13089 0.01944 0.01414 0.00000 44 4XZ -0.21464 -0.00003 0.00000 0.00000 0.04150 45 4YZ 0.00004 0.01063 0.01553 -0.00189 0.00002 46 4 C 1S -0.03076 -0.03306 -0.00757 -0.00163 -0.03123 47 2S 0.14775 0.45329 0.00013 -0.16795 0.32515 48 2PX 0.03649 -0.09753 0.01071 0.00369 -0.05915 49 2PY 0.01122 0.20458 0.00489 0.02088 -0.04564 50 2PZ 0.01044 -0.38548 0.04388 -0.00869 -0.02592 51 3S 0.32180 -0.38932 0.00910 0.56247 -0.97331 52 3PX -0.03886 -0.40062 0.00924 0.15952 -0.55697 53 3PY 0.01909 0.27903 -0.10877 -0.17854 -0.13710 54 3PZ 0.13332 -1.23691 -0.14549 0.34071 -0.19945 55 4XX -0.04966 -0.48480 0.06043 0.12282 -0.18227 56 4YY -0.11452 -0.35951 -0.07887 -0.00753 -0.09504 57 4ZZ -0.03666 0.56218 -0.04583 0.03930 -0.11633 58 4XY -0.00612 -0.07692 0.03526 -0.05393 0.05202 59 4XZ 0.07091 0.08185 -0.02190 0.01632 -0.05199 60 4YZ -0.00072 -0.44423 0.01871 0.01815 0.01669 61 5 H 1S 0.61680 0.00005 0.00000 0.00000 0.27032 62 2S 0.47247 0.00003 0.00000 0.00000 0.01414 63 3PX 0.04338 0.00000 0.00000 0.00000 -0.04152 64 3PY 0.00004 -0.02911 -0.00226 0.01224 0.00000 65 3PZ -0.83211 -0.00006 0.00000 0.00000 -0.10109 66 6 H 1S -0.65459 -0.00005 0.00000 0.00000 0.28350 67 2S -0.56567 -0.00005 0.00000 0.00000 0.13023 68 3PX 0.93124 0.00008 0.00000 0.00000 -0.15937 69 3PY -0.00001 0.05835 -0.00078 -0.00798 0.00000 70 3PZ -0.25358 -0.00002 0.00000 0.00000 -0.01464 71 7 O 1S -0.00856 -0.00881 0.00657 0.01578 -0.39010 72 2S 0.01400 -0.07542 -0.00626 0.05596 -0.45088 73 2PX -0.01066 -0.03758 0.00632 0.00448 0.06628 74 2PY -0.00569 -0.02006 -0.00473 -0.00130 0.13398 75 2PZ -0.00116 -0.01394 0.00059 -0.00426 -0.00805 76 3S 0.09433 0.50052 -0.01897 -0.37957 4.93690 77 3PX 0.13477 -0.35244 0.01050 0.14011 -0.36919 78 3PY -0.08408 -0.00417 0.01129 0.05718 -0.91320 79 3PZ 0.10105 -0.07315 0.03366 0.03388 0.03527 80 4XX -0.12443 0.16064 0.01222 0.00332 -1.15948 81 4YY 0.02320 -0.08921 0.03772 0.04494 -1.23394 82 4ZZ 0.03611 -0.05389 0.01018 0.06908 -1.34213 83 4XY -0.12593 0.02933 -0.01919 -0.03826 -0.00473 84 4XZ 0.02197 0.06241 -0.02525 -0.00614 0.06298 85 4YZ 0.02029 0.09331 -0.02169 -0.02827 -0.07406 86 8 H 1S -0.02117 -0.64086 0.01309 0.01225 0.06486 87 2S 0.00194 -0.75432 -0.02689 0.09513 0.04914 88 3PX 0.04858 -0.02772 -0.01584 0.01524 0.01524 89 3PY 0.01635 0.32337 -0.00617 0.00984 -0.00424 90 3PZ -0.04104 -0.79939 0.05346 -0.00137 0.00616 91 9 H 1S -0.02136 0.64080 -0.01309 -0.01226 0.06488 92 2S 0.00169 0.75426 0.02688 -0.09514 0.04913 93 3PX 0.04855 0.02775 0.01583 -0.01523 0.01524 94 3PY -0.01645 0.32326 -0.00617 0.00984 0.00425 95 3PZ -0.04130 0.79934 -0.05345 0.00136 0.00617 96 10 C 1S 0.00455 0.01761 -0.00830 -0.11258 0.05750 97 2S -0.11985 0.07224 -0.02947 0.40144 -0.53514 98 2PX -0.01760 -0.00531 -0.00595 0.02628 0.00483 99 2PY -0.00929 0.11046 -0.08310 -0.27214 -0.06664 100 2PZ -0.06303 0.01486 -0.03853 0.32914 0.00916 101 3S 0.09592 -0.49565 0.21455 1.34677 0.00001 102 3PX 0.01064 -0.03618 -0.02721 0.01012 0.06805 103 3PY 0.06940 -0.27480 0.22593 0.22586 0.05404 104 3PZ -0.15950 0.09045 0.03297 0.12589 -0.11079 105 4XX 0.03305 0.03229 0.01151 -0.54061 0.24605 106 4YY 0.03512 0.18605 -0.16767 -0.32424 0.26840 107 4ZZ 0.03622 -0.15018 0.08720 0.08983 0.27368 108 4XY 0.00094 -0.01171 -0.00795 -0.06285 0.00097 109 4XZ 0.00240 0.03764 0.02771 0.05273 -0.04590 110 4YZ 0.06779 -0.03430 0.05969 -0.83762 0.00902 111 11 C 1S 0.00454 -0.01761 0.00830 0.11258 0.05750 112 2S -0.11980 -0.07220 0.02946 -0.40144 -0.53516 113 2PX -0.01761 0.00531 0.00595 -0.02630 0.00484 114 2PY 0.00929 0.11045 -0.08310 -0.27212 0.06664 115 2PZ -0.06302 -0.01494 0.03853 -0.32915 0.00917 116 3S 0.09627 0.49569 -0.21456 -1.34675 0.00026 117 3PX 0.01062 0.03616 0.02723 -0.01010 0.06805 118 3PY -0.06944 -0.27486 0.22592 0.22586 -0.05413 119 3PZ -0.15969 -0.09057 -0.03296 -0.12590 -0.11093 120 4XX 0.03301 -0.03230 -0.01151 0.54059 0.24605 121 4YY 0.03515 -0.18608 0.16767 0.32431 0.26842 122 4ZZ 0.03620 0.15017 -0.08719 -0.08989 0.27369 123 4XY -0.00093 -0.01172 -0.00793 -0.06286 -0.00097 124 4XZ 0.00242 -0.03765 -0.02770 -0.05279 -0.04590 125 4YZ -0.06774 -0.03438 0.05970 -0.83760 -0.00901 126 12 C 1S -0.02076 -0.01701 -0.00196 -0.00311 -0.02094 127 2S 0.25762 0.11388 -0.03305 0.09390 0.12708 128 2PX -0.00519 0.05672 -0.01500 -0.00623 0.03808 129 2PY 0.15489 0.05023 -0.03636 0.18485 -0.02342 130 2PZ -0.01987 -0.08251 0.03663 -0.01792 -0.02899 131 3S -0.21123 0.23409 0.09050 0.00789 0.15741 132 3PX -0.00730 0.36128 0.14350 -0.03451 -0.17299 133 3PY 0.36566 0.14022 -0.15207 0.32919 -0.06814 134 3PZ 0.02765 0.10451 -0.28585 -0.05603 -0.18088 135 4XX -0.17694 -0.02025 0.00842 -0.14317 -0.01827 136 4YY 0.20959 0.04236 -0.06027 0.42865 -0.15129 137 4ZZ -0.20300 -0.12811 0.05067 -0.31686 -0.07613 138 4XY 0.00441 0.03873 0.04367 0.00917 0.00377 139 4XZ -0.02462 -0.10061 0.02250 -0.01247 -0.00439 140 4YZ 0.04005 0.12913 -0.12491 -0.06277 0.02520 141 13 C 1S -0.01704 0.01301 0.00027 0.00106 -0.05895 142 2S 0.09126 -0.00518 0.05377 -0.14619 0.52871 143 2PX 0.05372 0.03628 -0.24722 -0.00485 0.02833 144 2PY 0.00175 -0.05444 0.00498 0.02412 -0.04036 145 2PZ -0.01664 0.06459 0.46044 0.00311 -0.01010 146 3S 0.16052 -0.15139 -0.15339 0.30854 -0.14757 147 3PX 0.07909 0.01491 -0.56938 0.08810 -0.23498 148 3PY 0.00006 0.08127 0.07776 -0.18966 -0.02621 149 3PZ -0.01524 0.27008 0.96407 0.18513 0.03568 150 4XX -0.05765 0.03047 0.49468 0.09686 -0.31271 151 4YY -0.05865 0.11627 -0.01010 -0.01081 -0.22906 152 4ZZ -0.01808 -0.12847 -0.51690 0.05588 -0.29441 153 4XY 0.02920 0.06802 -0.25572 0.04987 -0.00202 154 4XZ 0.03905 0.00054 -0.41370 -0.04100 0.00762 155 4YZ -0.02583 0.07455 0.46091 0.02336 0.01911 156 14 C 1S -0.01702 -0.01303 -0.00027 -0.00106 -0.05895 157 2S 0.09119 0.00526 -0.05378 0.14620 0.52869 158 2PX 0.05374 -0.03627 0.24721 0.00485 0.02833 159 2PY -0.00169 -0.05445 0.00498 0.02412 0.04036 160 2PZ -0.01663 -0.06458 -0.46044 -0.00311 -0.01010 161 3S 0.16014 0.15150 0.15339 -0.30855 -0.14767 162 3PX 0.07904 -0.01485 0.56938 -0.08811 -0.23499 163 3PY -0.00011 0.08131 0.07774 -0.18964 0.02618 164 3PZ -0.01515 -0.27004 -0.96407 -0.18514 0.03569 165 4XX -0.05765 -0.03048 -0.49470 -0.09686 -0.31270 166 4YY -0.05852 -0.11634 0.01012 0.01080 -0.22904 167 4ZZ -0.01815 0.12845 0.51692 -0.05588 -0.29440 168 4XY -0.02924 0.06800 -0.25568 0.04988 0.00203 169 4XZ 0.03909 -0.00052 0.41373 0.04101 0.00761 170 4YZ 0.02580 0.07453 0.46085 0.02336 -0.01911 171 15 C 1S -0.02077 0.01698 0.00196 0.00311 -0.02095 172 2S 0.25741 -0.11359 0.03304 -0.09393 0.12702 173 2PX -0.00517 -0.05669 0.01500 0.00623 0.03809 174 2PY -0.15486 0.05004 -0.03635 0.18484 0.02341 175 2PZ -0.01990 0.08249 -0.03663 0.01793 -0.02898 176 3S -0.21053 -0.23404 -0.09050 -0.00792 0.15768 177 3PX -0.00715 -0.36124 -0.14349 0.03452 -0.17292 178 3PY -0.36528 0.13984 -0.15207 0.32917 0.06830 179 3PZ 0.02764 -0.10448 0.28585 0.05604 -0.18084 180 4XX -0.17686 0.02003 -0.00840 0.14318 -0.01825 181 4YY 0.20955 -0.04209 0.06026 -0.42862 -0.15130 182 4ZZ -0.20296 0.12788 -0.05068 0.31686 -0.07615 183 4XY -0.00438 0.03869 0.04366 0.00913 -0.00377 184 4XZ -0.02467 0.10060 -0.02251 0.01247 -0.00439 185 4YZ -0.04005 0.12906 -0.12489 -0.06282 -0.02521 186 16 H 1S -0.20837 -0.10212 0.05825 -0.29075 0.05483 187 2S -0.24882 -0.13052 0.07344 -0.23221 0.06335 188 3PX -0.00144 -0.08356 -0.03895 0.01172 0.05565 189 3PY 0.32013 0.13184 -0.07002 0.35112 -0.07296 190 3PZ 0.01043 -0.04783 0.08438 0.09953 0.02377 191 17 H 1S 0.05515 -0.02360 -0.01517 0.58681 -0.03270 192 2S 0.07948 0.01905 -0.00692 0.33827 0.09391 193 3PX -0.01559 0.00176 0.00256 -0.04805 -0.00210 194 3PY -0.04913 0.09019 -0.05340 -0.37653 0.00888 195 3PZ -0.04867 -0.00820 0.04934 -0.64264 0.01517 196 18 H 1S 0.05518 0.02365 0.01517 -0.58680 -0.03270 197 2S 0.07945 -0.01898 0.00692 -0.33826 0.09387 198 3PX -0.01559 -0.00176 -0.00257 0.04804 -0.00210 199 3PY 0.04915 0.09023 -0.05340 -0.37656 -0.00887 200 3PZ -0.04873 0.00815 -0.04934 0.64262 0.01517 201 19 H 1S -0.20832 0.10182 -0.05823 0.29074 0.05483 202 2S -0.24870 0.13021 -0.07343 0.23221 0.06337 203 3PX -0.00149 0.08356 0.03895 -0.01171 0.05564 204 3PY -0.32005 0.13141 -0.07000 0.35111 0.07296 205 3PZ 0.01040 0.04785 -0.08438 -0.09951 0.02377 206 20 H 1S 0.03386 -0.00345 0.56950 0.06210 0.04349 207 2S 0.01983 0.01211 0.55788 -0.00612 -0.11054 208 3PX 0.02920 -0.02196 0.55854 0.03865 0.03717 209 3PY 0.01947 -0.01592 0.23090 0.04917 0.00012 210 3PZ -0.03003 0.03732 -0.31098 0.02560 -0.02119 211 21 H 1S -0.03570 -0.13003 -0.57007 -0.00459 0.09347 212 2S -0.04652 -0.18721 -0.52556 -0.08975 -0.03587 213 3PX -0.02067 0.00911 -0.09326 0.04085 0.00571 214 3PY -0.02201 -0.07822 -0.23936 0.01729 0.02318 215 3PZ -0.04670 -0.15347 -0.61423 -0.01519 0.03612 216 22 H 1S 0.03381 0.00345 -0.56951 -0.06210 0.04349 217 2S 0.01979 -0.01212 -0.55788 0.00612 -0.11055 218 3PX 0.02912 0.02193 -0.55852 -0.03865 0.03717 219 3PY -0.01944 -0.01591 0.23094 0.04917 -0.00012 220 3PZ -0.03000 -0.03734 0.31099 -0.02560 -0.02120 221 23 H 1S -0.03579 0.13003 0.57008 0.00459 0.09346 222 2S -0.04664 0.18722 0.52556 0.08975 -0.03588 223 3PX -0.02068 -0.00914 0.09324 -0.04085 0.00571 224 3PY 0.02207 -0.07822 -0.23939 0.01729 -0.02317 225 3PZ -0.04680 0.15346 0.61423 0.01519 0.03612 216 217 218 219 220 V V V V V Eigenvalues -- 4.30811 4.32063 4.40426 4.46224 4.56278 1 1 C 1S 0.02448 -0.12558 0.16262 0.21835 0.06711 2 2S -1.07356 0.84823 -0.59341 -1.08019 -0.31842 3 2PX 0.11392 -0.02695 -0.00234 0.01620 -0.02027 4 2PY 0.00192 0.05164 0.03834 -0.03629 0.01170 5 2PZ -0.01780 0.03626 -0.00732 -0.04354 0.00506 6 3S 4.72680 0.12804 -0.76701 -0.63621 -0.41747 7 3PX 1.95391 0.09247 -0.20035 0.39157 -0.28419 8 3PY 0.66206 -0.04112 -0.19569 -0.10774 0.08375 9 3PZ 1.73505 -0.06506 -0.41688 -0.03364 -0.20700 10 4XX 0.53144 -0.56729 0.52563 0.84559 0.27187 11 4YY 0.36004 -0.43516 0.50027 0.72507 0.24150 12 4ZZ 0.38129 -0.60981 0.65838 0.97252 0.27142 13 4XY 0.01759 0.03986 -0.04825 -0.03081 -0.03775 14 4XZ 0.04760 -0.02741 0.00423 0.05309 0.05572 15 4YZ 0.06514 -0.06055 0.07431 0.07886 0.06271 16 2 O 1S 0.42415 0.01207 -0.02307 0.04484 -0.15734 17 2S 0.84191 -0.06981 -0.16927 0.17572 -0.23043 18 2PX -0.11356 -0.02261 0.05230 0.00325 0.03797 19 2PY 0.17341 0.01293 0.00666 -0.00668 -0.07558 20 2PZ -0.00569 -0.00687 0.02534 -0.00019 -0.01316 21 3S -6.39327 0.07017 0.53288 -0.81426 2.37940 22 3PX 1.44145 -0.04732 -0.05490 0.17764 -0.23347 23 3PY -0.89225 0.12769 0.31074 -0.21883 0.33083 24 3PZ 0.33313 0.04042 0.06686 0.03131 0.06512 25 4XX 1.11009 0.11594 -0.10559 0.00569 -0.53140 26 4YY 1.35925 0.07908 0.15642 0.11546 -0.60152 27 4ZZ 1.49714 0.04821 -0.12254 0.13421 -0.52384 28 4XY 0.17675 -0.02876 0.13445 0.01812 -0.06935 29 4XZ -0.20897 0.05918 0.01161 -0.10104 -0.06473 30 4YZ 0.02353 0.02605 0.12765 -0.04245 -0.04409 31 3 C 1S -0.00001 -0.02582 -0.38382 0.09990 0.26944 32 2S 0.00006 0.30495 2.11608 -0.80109 -1.39596 33 2PX 0.00000 -0.00501 0.03325 0.01002 0.01486 34 2PY -0.08211 0.00001 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.02980 0.00924 -0.02173 0.04548 36 3S -0.00010 -0.14056 1.28336 0.21393 -2.13974 37 3PX 0.00006 0.34805 -0.10288 -0.33165 0.67856 38 3PY -0.31742 0.00004 0.00001 0.00002 -0.00001 39 3PZ 0.00002 0.03559 0.10458 -0.05487 0.12235 40 4XX -0.00003 -0.13772 -1.59298 0.55462 1.19560 41 4YY -0.00002 -0.19390 -1.52981 0.44401 1.10012 42 4ZZ -0.00005 -0.15017 -1.69859 0.49334 1.08760 43 4XY -0.02104 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.00001 -0.04068 0.02441 0.00397 -0.05029 45 4YZ -0.12492 0.00002 0.00001 0.00000 0.00000 46 4 C 1S -0.02451 -0.12556 0.16261 0.21834 0.06711 47 2S 1.07377 0.84773 -0.59336 -1.08007 -0.31848 48 2PX -0.11392 -0.02691 -0.00233 0.01620 -0.02026 49 2PY 0.00189 -0.05165 -0.03834 0.03630 -0.01170 50 2PZ 0.01780 0.03624 -0.00732 -0.04352 0.00506 51 3S -4.72703 0.12972 -0.76699 -0.63614 -0.41725 52 3PX -1.95399 0.09309 -0.20026 0.39160 -0.28404 53 3PY 0.66227 0.04086 0.19572 0.10770 -0.08380 54 3PZ -1.73514 -0.06441 -0.41688 -0.03369 -0.20688 55 4XX -0.53158 -0.56704 0.52561 0.84552 0.27190 56 4YY -0.36014 -0.43496 0.50025 0.72501 0.24153 57 4ZZ -0.38142 -0.60959 0.65833 0.97243 0.27143 58 4XY 0.01758 -0.03985 0.04824 0.03079 0.03775 59 4XZ -0.04760 -0.02739 0.00423 0.05307 0.05573 60 4YZ 0.06515 0.06053 -0.07432 -0.07888 -0.06271 61 5 H 1S 0.00002 0.07741 0.25956 -0.12248 0.02926 62 2S -0.00002 -0.05456 -0.38902 -0.01598 0.22622 63 3PX -0.00001 -0.03757 0.07471 0.03667 -0.08048 64 3PY -0.02534 0.00001 0.00001 0.00000 -0.00001 65 3PZ -0.00001 -0.01574 -0.26603 0.09960 0.15416 66 6 H 1S 0.00000 -0.01872 0.23927 -0.10203 -0.16972 67 2S -0.00001 -0.14711 -0.20746 0.13071 0.04413 68 3PX 0.00000 -0.00323 -0.24221 0.11080 0.21397 69 3PY -0.01709 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 -0.01643 0.07385 -0.01618 -0.08956 71 7 O 1S -0.42418 0.01221 -0.02305 0.04486 -0.15732 72 2S -0.84200 -0.06952 -0.16924 0.17573 -0.23038 73 2PX 0.11356 -0.02265 0.05229 0.00324 0.03797 74 2PY 0.17342 -0.01299 -0.00667 0.00667 0.07557 75 2PZ 0.00570 -0.00688 0.02534 -0.00019 -0.01316 76 3S 6.39382 0.06807 0.53264 -0.81444 2.37910 77 3PX -1.44155 -0.04681 -0.05487 0.17765 -0.23341 78 3PY -0.89234 -0.12739 -0.31072 0.21885 -0.33078 79 3PZ -0.33320 0.04052 0.06684 0.03132 0.06511 80 4XX -1.11015 0.11627 -0.10553 0.00576 -0.53135 81 4YY -1.35933 0.07952 0.15650 0.11551 -0.60147 82 4ZZ -1.49724 0.04869 -0.12249 0.13426 -0.52377 83 4XY 0.17674 0.02869 -0.13445 -0.01811 0.06935 84 4XZ 0.20901 0.05911 0.01159 -0.10104 -0.06473 85 4YZ 0.02353 -0.02605 -0.12762 0.04245 0.04408 86 8 H 1S 0.15353 0.12329 -0.16954 -0.17657 -0.06614 87 2S -0.23296 -0.07928 -0.04720 0.12477 -0.02987 88 3PX 0.17163 0.01014 -0.00166 -0.07278 0.00225 89 3PY -0.05147 -0.05061 0.04576 0.04488 0.04157 90 3PZ 0.09374 0.11271 -0.12989 -0.18893 -0.06260 91 9 H 1S -0.15351 0.12336 -0.16955 -0.17658 -0.06615 92 2S 0.23292 -0.07938 -0.04720 0.12480 -0.02991 93 3PX -0.17162 0.01019 -0.00165 -0.07278 0.00227 94 3PY -0.05145 0.05063 -0.04575 -0.04487 -0.04157 95 3PZ -0.09372 0.11276 -0.12991 -0.18895 -0.06261 96 10 C 1S -0.00731 -0.22923 -0.12393 0.04101 -0.22314 97 2S -0.02009 1.47262 0.62807 -0.16954 0.95206 98 2PX -0.03762 -0.01690 0.00355 -0.01026 -0.02254 99 2PY -0.00384 0.11786 0.04361 -0.00118 0.03417 100 2PZ -0.00441 -0.04268 0.02766 0.00700 0.03369 101 3S 1.27193 0.43074 0.32775 -0.16498 1.18020 102 3PX -0.03893 0.03833 0.00370 0.04523 0.04593 103 3PY 0.18308 -0.02768 0.15128 -0.03894 0.13380 104 3PZ -0.76294 0.01772 -0.20488 0.09078 -0.59560 105 4XX -0.08033 -0.87906 -0.43951 0.13511 -0.80117 106 4YY 0.04562 -0.87203 -0.43599 0.13143 -0.72064 107 4ZZ 0.06642 -1.00200 -0.54964 0.15837 -0.90527 108 4XY -0.00088 0.00637 0.01625 0.02276 -0.00319 109 4XZ 0.04732 -0.01774 -0.03934 -0.05986 -0.02854 110 4YZ -0.04789 0.11309 0.02326 -0.03251 0.06405 111 11 C 1S 0.00722 -0.22923 -0.12393 0.04100 -0.22312 112 2S 0.02064 1.47257 0.62809 -0.16950 0.95191 113 2PX 0.03763 -0.01692 0.00355 -0.01026 -0.02255 114 2PY -0.00388 -0.11786 -0.04361 0.00119 -0.03418 115 2PZ 0.00439 -0.04268 0.02766 0.00700 0.03370 116 3S -1.27175 0.43125 0.32777 -0.16499 1.18026 117 3PX 0.03896 0.03832 0.00369 0.04524 0.04594 118 3PY 0.18302 0.02760 -0.15130 0.03889 -0.13376 119 3PZ 0.76291 0.01741 -0.20488 0.09081 -0.59571 120 4XX 0.07999 -0.87907 -0.43953 0.13508 -0.80110 121 4YY -0.04595 -0.87197 -0.43601 0.13139 -0.72051 122 4ZZ -0.06681 -1.00195 -0.54966 0.15835 -0.90516 123 4XY -0.00089 -0.00637 -0.01625 -0.02276 0.00320 124 4XZ -0.04735 -0.01772 -0.03934 -0.05986 -0.02854 125 4YZ -0.04793 -0.11306 -0.02325 0.03250 -0.06401 126 12 C 1S -0.03766 -0.11195 0.10042 0.03214 0.14622 127 2S -0.60902 0.46175 -0.67185 -0.19260 -0.73254 128 2PX 0.08291 0.00186 -0.01004 -0.04101 0.02074 129 2PY 0.03423 -0.07990 0.04213 0.01254 0.03102 130 2PZ -0.02633 0.01645 0.01065 -0.00170 0.01428 131 3S 2.48376 0.37320 -0.24142 -0.16714 -1.00411 132 3PX 0.32503 -0.03907 0.12964 0.25486 -0.15051 133 3PY -1.29884 -0.31176 -0.02479 -0.04512 0.29634 134 3PZ 0.17303 -0.04367 0.10737 0.08060 -0.23769 135 4XX 0.21585 -0.26514 0.36678 0.14593 0.50077 136 4YY 0.07281 -0.63133 0.53765 0.14366 0.67862 137 4ZZ 0.05203 -0.20940 0.41370 0.10153 0.57543 138 4XY -0.04654 -0.00189 0.00682 0.04979 0.00475 139 4XZ 0.00813 0.00052 0.03973 0.08107 -0.00697 140 4YZ 0.00497 -0.02580 -0.03066 0.00342 -0.02695 141 13 C 1S -0.02317 -0.15365 0.02470 -0.27431 0.10678 142 2S 0.67021 1.00139 -0.07943 1.29948 -0.38726 143 2PX 0.00733 0.03616 -0.02159 0.01694 -0.01711 144 2PY -0.00723 -0.06647 -0.00386 -0.05776 0.00770 145 2PZ -0.05768 0.03281 0.01845 0.03558 0.02491 146 3S -1.48524 0.24614 0.04457 1.27242 -0.39622 147 3PX -0.89967 -0.06988 0.00931 0.34960 -0.09700 148 3PY 0.61507 0.03933 0.06977 0.00081 0.01847 149 3PZ 0.25061 -0.10731 -0.12091 0.01979 -0.17920 150 4XX -0.27143 -0.67631 0.08921 -1.07001 0.39118 151 4YY -0.23153 -0.53451 0.07949 -0.90941 0.33424 152 4ZZ -0.29607 -0.73487 0.07150 -1.18178 0.40775 153 4XY 0.01413 0.07778 -0.03649 0.07715 -0.08214 154 4XZ -0.02441 0.04032 -0.06452 0.04991 -0.08545 155 4YZ 0.00710 0.03346 -0.00865 0.02999 -0.03241 156 14 C 1S 0.02312 -0.15366 0.02470 -0.27431 0.10678 157 2S -0.66986 1.00166 -0.07943 1.29946 -0.38723 158 2PX -0.00732 0.03616 -0.02159 0.01695 -0.01711 159 2PY -0.00721 0.06647 0.00386 0.05776 -0.00770 160 2PZ 0.05769 0.03279 0.01845 0.03558 0.02490 161 3S 1.48525 0.24556 0.04459 1.27244 -0.39634 162 3PX 0.89969 -0.07021 0.00929 0.34958 -0.09705 163 3PY 0.61501 -0.03955 -0.06976 -0.00082 -0.01853 164 3PZ -0.25066 -0.10726 -0.12088 0.01981 -0.17920 165 4XX 0.27121 -0.67643 0.08922 -1.07000 0.39118 166 4YY 0.23135 -0.53460 0.07949 -0.90938 0.33423 167 4ZZ 0.29583 -0.73499 0.07151 -1.18175 0.40774 168 4XY 0.01411 -0.07777 0.03650 -0.07713 0.08214 169 4XZ 0.02442 0.04031 -0.06452 0.04990 -0.08545 170 4YZ 0.00709 -0.03346 0.00865 -0.02998 0.03241 171 15 C 1S 0.03762 -0.11197 0.10042 0.03215 0.14622 172 2S 0.60923 0.46150 -0.67184 -0.19260 -0.73262 173 2PX -0.08287 0.00189 -0.01003 -0.04100 0.02073 174 2PY 0.03427 0.07988 -0.04212 -0.01253 -0.03102 175 2PZ 0.02633 0.01645 0.01064 -0.00170 0.01428 176 3S -2.48354 0.37424 -0.24157 -0.16734 -1.00394 177 3PX -0.32512 -0.03894 0.12962 0.25483 -0.15048 178 3PY -1.29870 0.31232 0.02469 0.04501 -0.29623 179 3PZ -0.17310 -0.04358 0.10735 0.08057 -0.23764 180 4XX -0.21596 -0.26508 0.36680 0.14597 0.50079 181 4YY -0.07302 -0.63133 0.53767 0.14371 0.67865 182 4ZZ -0.05210 -0.20939 0.41372 0.10158 0.57546 183 4XY -0.04653 0.00188 -0.00681 -0.04980 -0.00474 184 4XZ -0.00812 0.00053 0.03973 0.08106 -0.00696 185 4YZ 0.00498 0.02577 0.03067 -0.00342 0.02697 186 16 H 1S 0.00713 0.21586 -0.11928 -0.00954 -0.12071 187 2S 0.28517 0.07224 0.08197 0.03015 0.04538 188 3PX 0.01410 0.00048 -0.00179 0.00196 0.03029 189 3PY 0.00222 -0.19795 0.11465 0.02660 0.13339 190 3PZ -0.01217 -0.01042 -0.02264 -0.00634 0.00159 191 17 H 1S 0.02659 0.20101 0.12394 -0.04201 0.18169 192 2S -0.13896 -0.13067 0.05646 -0.02053 0.07664 193 3PX 0.00356 -0.01946 -0.00037 0.01095 -0.02649 194 3PY -0.01537 -0.09188 -0.05942 0.02042 -0.11363 195 3PZ -0.07398 -0.16352 -0.09004 0.03003 -0.12299 196 18 H 1S -0.02650 0.20103 0.12394 -0.04202 0.18172 197 2S 0.13893 -0.13073 0.05646 -0.02053 0.07661 198 3PX -0.00357 -0.01945 -0.00037 0.01095 -0.02648 199 3PY -0.01534 0.09190 0.05943 -0.02042 0.11365 200 3PZ 0.07392 -0.16355 -0.09004 0.03004 -0.12302 201 19 H 1S -0.00706 0.21587 -0.11929 -0.00955 -0.12072 202 2S -0.28515 0.07236 0.08194 0.03013 0.04539 203 3PX -0.01407 0.00050 -0.00180 0.00195 0.03028 204 3PY 0.00229 0.19796 -0.11466 -0.02661 -0.13340 205 3PZ 0.01216 -0.01042 -0.02265 -0.00633 0.00158 206 20 H 1S -0.00433 0.15121 -0.03490 0.17626 -0.07208 207 2S 0.29762 -0.09278 0.03912 -0.07241 0.08022 208 3PX -0.04092 0.10292 -0.01979 0.15606 -0.05914 209 3PY -0.03699 0.05324 -0.00283 0.05463 -0.02388 210 3PZ -0.01388 -0.06403 0.04800 -0.12800 0.09483 211 21 H 1S -0.21340 0.12627 -0.02440 0.14769 -0.07049 212 2S -0.01198 -0.13863 -0.08616 -0.20781 -0.05612 213 3PX -0.05062 -0.00212 -0.00059 -0.03416 0.00765 214 3PY -0.06574 0.04240 -0.00889 0.03778 -0.02705 215 3PZ -0.03203 0.12227 -0.01580 0.20653 -0.08195 216 22 H 1S 0.00439 0.15119 -0.03490 0.17627 -0.07208 217 2S -0.29763 -0.09268 0.03913 -0.07241 0.08025 218 3PX 0.04095 0.10290 -0.01978 0.15606 -0.05913 219 3PY -0.03701 -0.05323 0.00282 -0.05464 0.02389 220 3PZ 0.01386 -0.06404 0.04800 -0.12800 0.09483 221 23 H 1S 0.21344 0.12619 -0.02440 0.14770 -0.07050 222 2S 0.01192 -0.13862 -0.08617 -0.20782 -0.05612 223 3PX 0.05061 -0.00214 -0.00059 -0.03417 0.00765 224 3PY -0.06576 -0.04238 0.00889 -0.03779 0.02706 225 3PZ 0.03207 0.12225 -0.01580 0.20653 -0.08195 221 222 223 224 225 V V V V V Eigenvalues -- 4.61656 4.71127 4.78723 4.85245 5.18239 1 1 C 1S 0.11819 0.20191 0.13021 0.33314 -0.21527 2 2S -0.81079 -0.78560 -0.46740 -0.94987 0.02992 3 2PX -0.04125 0.00853 -0.01045 -0.07030 -0.05205 4 2PY -0.00123 0.02318 -0.01405 -0.02552 0.02448 5 2PZ -0.02735 0.00782 -0.05128 0.05330 0.00298 6 3S -0.16452 -1.72775 -1.27153 -3.81882 6.98929 7 3PX -0.48083 -0.04878 1.01868 -0.59302 -0.21226 8 3PY 0.12138 -0.00216 -0.44653 -0.98528 1.28177 9 3PZ 0.17260 -0.61434 0.36479 -1.17972 2.06003 10 4XX 0.53225 0.75361 0.44623 1.06583 -0.45127 11 4YY 0.52252 0.64219 0.49921 1.13445 -0.57912 12 4ZZ 0.58643 0.86185 0.49902 1.19438 -0.54474 13 4XY -0.03909 0.05853 0.01775 -0.01860 -0.05848 14 4XZ 0.02584 -0.02826 0.00406 0.06600 0.08018 15 4YZ 0.06824 0.03971 0.03848 0.05395 0.05725 16 2 O 1S -0.09741 -0.05407 0.04153 -0.11020 0.08501 17 2S -0.12683 -0.10313 0.14322 -0.22994 0.27958 18 2PX 0.05345 0.02264 -0.01539 0.04895 -0.00714 19 2PY -0.04835 -0.03003 -0.00445 -0.04296 0.02469 20 2PZ -0.00137 0.01485 -0.01823 0.00775 0.00786 21 3S 1.23331 0.96530 -0.82993 2.12476 -2.13485 22 3PX -0.11021 -0.16889 0.29726 -0.38128 0.68506 23 3PY 0.13078 0.13595 -0.01374 0.25782 -0.31536 24 3PZ -0.00834 -0.04843 0.15362 0.02362 0.01979 25 4XX -0.37788 -0.22479 0.04874 -0.40534 0.19308 26 4YY -0.32751 -0.12845 0.13966 -0.36599 0.25584 27 4ZZ -0.32414 -0.21660 0.14735 -0.36092 0.29026 28 4XY 0.02690 0.01496 0.03649 0.04829 0.04086 29 4XZ -0.01645 -0.02874 -0.05383 -0.08727 0.00894 30 4YZ 0.01961 0.01842 0.02322 0.02484 -0.02530 31 3 C 1S 0.00001 -0.00234 0.00000 0.00000 0.00000 32 2S -0.00004 -0.25771 0.00000 0.00004 -0.00001 33 2PX 0.00000 0.05163 0.00000 0.00000 0.00000 34 2PY 0.02180 0.00001 0.02592 0.04061 -0.07016 35 2PZ 0.00000 -0.00202 0.00000 0.00000 0.00000 36 3S -0.00010 0.08305 -0.00008 0.00002 0.00001 37 3PX 0.00005 -0.24800 0.00004 0.00001 -0.00002 38 3PY 0.13908 0.00001 0.05442 0.18345 0.02732 39 3PZ 0.00001 0.10438 0.00000 0.00000 0.00002 40 4XX 0.00005 0.14534 0.00000 -0.00003 0.00000 41 4YY 0.00003 0.05852 0.00001 -0.00002 -0.00001 42 4ZZ 0.00004 0.01901 0.00001 -0.00001 -0.00001 43 4XY 0.00292 0.00000 -0.01667 0.00270 0.00657 44 4XZ 0.00000 0.00843 0.00000 0.00000 0.00000 45 4YZ 0.03626 0.00001 -0.01326 0.01959 -0.02738 46 4 C 1S -0.11821 0.20185 -0.13024 -0.33319 0.21528 47 2S 0.81089 -0.78552 0.46747 0.95002 -0.02995 48 2PX 0.04125 0.00851 0.01045 0.07030 0.05203 49 2PY -0.00124 -0.02317 -0.01406 -0.02550 0.02449 50 2PZ 0.02736 0.00784 0.05128 -0.05330 -0.00296 51 3S 0.16442 -1.72672 1.27179 3.81919 -6.98980 52 3PX 0.48083 -0.04872 -1.01879 0.59301 0.21231 53 3PY 0.12138 0.00194 -0.44648 -0.98537 1.28197 54 3PZ -0.17263 -0.61407 -0.36480 1.17978 -2.06011 55 4XX -0.53232 0.75350 -0.44631 -1.06601 0.45132 56 4YY -0.52259 0.64204 -0.49930 -1.13461 0.57914 57 4ZZ -0.58650 0.86168 -0.49913 -1.19455 0.54480 58 4XY -0.03910 -0.05854 0.01776 -0.01860 -0.05853 59 4XZ -0.02585 -0.02828 -0.00405 -0.06601 -0.08022 60 4YZ 0.06827 -0.03972 0.03849 0.05398 0.05727 61 5 H 1S 0.00000 -0.01529 0.00001 0.00000 0.00000 62 2S 0.00001 -0.09244 0.00001 0.00001 -0.00001 63 3PX -0.00001 0.03784 0.00000 0.00000 0.00000 64 3PY -0.00346 0.00000 -0.00724 0.00801 -0.00950 65 3PZ 0.00000 0.00498 0.00000 0.00000 0.00000 66 6 H 1S -0.00001 -0.00893 0.00000 0.00000 0.00000 67 2S -0.00001 0.11955 -0.00001 -0.00001 0.00001 68 3PX 0.00001 0.03466 0.00000 -0.00001 0.00000 69 3PY 0.01035 0.00000 0.00186 -0.00722 -0.00214 70 3PZ 0.00000 -0.01242 0.00000 0.00000 0.00000 71 7 O 1S 0.09740 -0.05404 -0.04154 0.11021 -0.08502 72 2S 0.12680 -0.10305 -0.14324 0.22996 -0.27960 73 2PX -0.05345 0.02262 0.01539 -0.04896 0.00713 74 2PY -0.04834 0.03001 -0.00445 -0.04297 0.02469 75 2PZ 0.00136 0.01485 0.01823 -0.00776 -0.00785 76 3S -1.23311 0.96474 0.83008 -2.12500 2.13500 77 3PX 0.11019 -0.16875 -0.29726 0.38131 -0.68508 78 3PY 0.13074 -0.13585 -0.01376 0.25785 -0.31539 79 3PZ 0.00835 -0.04844 -0.15362 -0.02360 -0.01983 80 4XX 0.37785 -0.22471 -0.04876 0.40539 -0.19311 81 4YY 0.32747 -0.12835 -0.13969 0.36601 -0.25584 82 4ZZ 0.32411 -0.21649 -0.14737 0.36097 -0.29029 83 4XY 0.02690 -0.01496 0.03648 0.04828 0.04086 84 4XZ 0.01646 -0.02873 0.05384 0.08729 -0.00893 85 4YZ 0.01962 -0.01841 0.02323 0.02484 -0.02530 86 8 H 1S 0.09275 -0.14915 -0.04339 0.15821 0.08214 87 2S -0.13031 -0.00563 -0.20344 0.12635 -0.15714 88 3PX -0.01996 0.01480 0.09878 -0.00958 0.00482 89 3PY -0.05210 0.06126 -0.00334 -0.06547 -0.02865 90 3PZ 0.11286 -0.16033 0.09377 0.20084 -0.04251 91 9 H 1S -0.09272 -0.14915 0.04340 -0.15818 -0.08216 92 2S 0.13029 -0.00564 0.20342 -0.12635 0.15712 93 3PX 0.01996 0.01479 -0.09878 0.00958 -0.00480 94 3PY -0.05209 -0.06125 -0.00332 -0.06543 -0.02865 95 3PZ -0.11284 -0.16035 -0.09374 -0.20082 0.04249 96 10 C 1S 0.26434 -0.06507 0.12168 -0.20435 0.05453 97 2S -1.53392 0.18586 -0.38083 0.63208 -0.02159 98 2PX 0.00782 -0.00091 0.00431 0.01662 -0.02418 99 2PY 0.14219 -0.00243 0.05038 -0.07606 0.03715 100 2PZ 0.02572 -0.00948 -0.02207 0.03754 -0.09907 101 3S -0.72436 -0.34425 -1.92211 3.72707 2.11480 102 3PX -0.01536 0.01011 0.12249 -0.05563 -0.12013 103 3PY -0.32244 0.24195 -0.77457 1.50832 -0.18768 104 3PZ -0.22417 -0.00428 0.72492 -1.44186 -1.53685 105 4XX 0.94155 -0.19161 0.36874 -0.61093 0.14447 106 4YY 1.36587 -0.21179 0.52876 -0.89533 0.24249 107 4ZZ 1.26479 -0.18997 0.44155 -0.76169 0.12171 108 4XY -0.01987 0.02437 0.03213 0.03468 -0.03119 109 4XZ 0.02341 -0.02405 -0.04153 -0.05699 0.02876 110 4YZ -0.25813 0.14546 -0.04901 0.03301 -0.13394 111 11 C 1S -0.26437 -0.06505 -0.12168 0.20435 -0.05453 112 2S 1.53403 0.18579 0.38084 -0.63207 0.02156 113 2PX -0.00781 -0.00092 -0.00431 -0.01663 0.02419 114 2PY 0.14218 0.00243 0.05038 -0.07606 0.03714 115 2PZ -0.02571 -0.00948 0.02207 -0.03754 0.09908 116 3S 0.72445 -0.34415 1.92215 -3.72706 -2.11486 117 3PX 0.01533 0.01008 -0.12255 0.05574 0.12012 118 3PY -0.32247 -0.24195 -0.77453 1.50827 -0.18778 119 3PZ 0.22412 -0.00440 -0.72495 1.44193 1.53685 120 4XX -0.94164 -0.19157 -0.36874 0.61095 -0.14446 121 4YY -1.36594 -0.21171 -0.52876 0.89534 -0.24247 122 4ZZ -1.26491 -0.18993 -0.44156 0.76170 -0.12170 123 4XY -0.01991 -0.02436 0.03212 0.03470 -0.03119 124 4XZ -0.02342 -0.02404 0.04152 0.05700 -0.02878 125 4YZ -0.25814 -0.14546 -0.04901 0.03303 -0.13394 126 12 C 1S -0.10062 -0.29695 0.02142 -0.17089 -0.48888 127 2S -0.35720 1.38677 -0.02495 0.48232 0.43379 128 2PX -0.00732 -0.01195 -0.04637 -0.04736 0.05286 129 2PY 0.08333 -0.04075 -0.02028 0.05602 0.14951 130 2PZ 0.02395 -0.00612 -0.04299 0.10711 -0.05084 131 3S 1.58471 2.48241 -0.25278 1.66675 8.30521 132 3PX -0.02263 0.18050 -0.24765 -0.43302 0.47130 133 3PY -1.09057 -0.41325 0.34825 -0.98694 -3.38831 134 3PZ 0.06661 -0.00708 -0.01521 -0.17476 0.12419 135 4XX -0.16665 -1.09937 0.00867 -0.51537 -1.27106 136 4YY -0.12042 -1.29059 0.10186 -0.67908 -1.53433 137 4ZZ -0.04020 -1.08297 0.08362 -0.55010 -1.31547 138 4XY -0.00390 -0.00970 -0.05715 -0.01117 -0.02833 139 4XZ -0.00143 0.02030 -0.07041 -0.06594 0.01898 140 4YZ -0.07719 -0.02687 -0.03275 0.05670 -0.03732 141 13 C 1S -0.11259 0.11435 0.36696 -0.02331 0.08364 142 2S 0.82671 -0.50375 -1.36537 0.11137 0.02623 143 2PX -0.00823 -0.01809 0.01527 -0.00423 -0.11516 144 2PY -0.01277 0.01551 0.05044 -0.00633 -0.00056 145 2PZ 0.02403 0.01363 -0.01398 -0.05604 -0.05055 146 3S -0.30605 -0.98321 -3.51991 -0.64776 -3.85669 147 3PX -0.15309 -0.21968 -0.71049 -0.42905 -0.94290 148 3PY 0.16813 -0.00950 0.84366 -0.08994 0.81775 149 3PZ -0.36342 -0.20925 -0.11892 0.32909 -0.56713 150 4XX -0.53157 0.50788 1.31377 -0.13017 0.20826 151 4YY -0.50601 0.37654 1.38190 -0.07311 0.23668 152 4ZZ -0.58923 0.45439 1.37173 -0.09646 0.09525 153 4XY 0.07065 0.04285 -0.04248 0.05143 0.06812 154 4XZ 0.04914 -0.01366 -0.07168 0.08917 0.04751 155 4YZ 0.04498 0.03139 -0.02145 -0.01123 0.05168 156 14 C 1S 0.11260 0.11432 -0.36696 0.02330 -0.08364 157 2S -0.82676 -0.50357 1.36542 -0.11133 -0.02626 158 2PX 0.00823 -0.01810 -0.01527 0.00423 0.11516 159 2PY -0.01277 -0.01550 0.05044 -0.00633 -0.00057 160 2PZ -0.02402 0.01363 0.01398 0.05604 0.05055 161 3S 0.30598 -0.98307 3.52001 0.64781 3.85665 162 3PX 0.15308 -0.21967 0.71058 0.42905 0.94298 163 3PY 0.16810 0.00950 0.84359 -0.08996 0.81766 164 3PZ 0.36341 -0.20926 0.11896 -0.32907 0.56714 165 4XX 0.53163 0.50774 -1.31383 0.13013 -0.20823 166 4YY 0.50604 0.37641 -1.38193 0.07307 -0.23667 167 4ZZ 0.58929 0.45424 -1.37178 0.09643 -0.09522 168 4XY 0.07066 -0.04286 -0.04249 0.05143 0.06813 169 4XZ -0.04914 -0.01367 0.07168 -0.08917 -0.04751 170 4YZ 0.04498 -0.03140 -0.02145 -0.01123 0.05168 171 15 C 1S 0.10061 -0.29696 -0.02139 0.17090 0.48887 172 2S 0.35721 1.38669 0.02480 -0.48244 -0.43373 173 2PX 0.00734 -0.01190 0.04638 0.04738 -0.05286 174 2PY 0.08334 0.04076 -0.02029 0.05603 0.14952 175 2PZ -0.02396 -0.00614 0.04299 -0.10713 0.05085 176 3S -1.58459 2.48271 0.25240 -1.66697 -8.30469 177 3PX 0.02260 0.18061 0.24765 0.43291 -0.47137 178 3PY -1.09056 0.41344 0.34818 -0.98700 -3.38823 179 3PZ -0.06671 -0.00701 0.01530 0.17468 -0.12440 180 4XX 0.16664 -1.09932 -0.00854 0.51545 1.27100 181 4YY 0.12040 -1.29059 -0.10171 0.67915 1.53428 182 4ZZ 0.04019 -1.08295 -0.08351 0.55018 1.31542 183 4XY -0.00390 0.00969 -0.05717 -0.01115 -0.02833 184 4XZ 0.00141 0.02029 0.07039 0.06590 -0.01895 185 4YZ -0.07718 0.02686 -0.03276 0.05670 -0.03729 186 16 H 1S 0.05690 0.14877 -0.06451 0.17282 0.19529 187 2S 0.28085 -0.13250 -0.09952 0.19882 0.46503 188 3PX -0.00596 -0.01007 0.01127 0.00974 -0.02471 189 3PY -0.01226 -0.24055 0.02903 -0.13787 -0.26931 190 3PZ 0.00203 -0.03084 -0.00378 0.02689 -0.02811 191 17 H 1S 0.32452 0.14917 0.12857 -0.21759 0.05685 192 2S -0.10063 0.08584 0.21199 -0.41980 -0.21570 193 3PX -0.02554 -0.00364 -0.00717 0.01163 -0.00724 194 3PY -0.16597 -0.03668 -0.04160 0.07176 0.02905 195 3PZ -0.32916 -0.10246 -0.09614 0.15411 -0.13542 196 18 H 1S -0.32450 0.14918 -0.12857 0.21758 -0.05684 197 2S 0.10063 0.08581 -0.21200 0.41979 0.21571 198 3PX 0.02553 -0.00364 0.00717 -0.01163 0.00724 199 3PY -0.16597 0.03668 -0.04161 0.07176 0.02904 200 3PZ 0.32913 -0.10247 0.09615 -0.15410 0.13542 201 19 H 1S -0.05690 0.14877 0.06449 -0.17283 -0.19530 202 2S -0.28086 -0.13246 0.09954 -0.19882 -0.46506 203 3PX 0.00595 -0.01007 -0.01127 -0.00976 0.02471 204 3PY -0.01226 0.24055 0.02900 -0.13789 -0.26930 205 3PZ -0.00203 -0.03083 0.00378 -0.02689 0.02808 206 20 H 1S -0.16285 -0.03817 0.10538 -0.02733 -0.15307 207 2S 0.02616 0.14710 -0.05937 0.14526 -0.12562 208 3PX -0.09718 -0.05369 0.16701 -0.03170 -0.03664 209 3PY -0.06299 -0.00441 0.05808 -0.02503 -0.05617 210 3PZ 0.03797 0.05623 -0.17673 0.05935 -0.04568 211 21 H 1S -0.08624 -0.02832 0.03067 -0.09569 -0.16511 212 2S 0.15220 0.02896 -0.19058 -0.21836 -0.01877 213 3PX -0.01109 -0.01320 -0.05783 -0.02966 -0.03426 214 3PY -0.05280 -0.00675 0.04842 -0.01613 -0.06327 215 3PZ -0.10936 -0.06188 0.22604 -0.02098 -0.01206 216 22 H 1S 0.16284 -0.03819 -0.10538 0.02733 0.15307 217 2S -0.02615 0.14711 0.05936 -0.14527 0.12563 218 3PX 0.09717 -0.05371 -0.16700 0.03171 0.03663 219 3PY -0.06300 0.00442 0.05809 -0.02503 -0.05617 220 3PZ -0.03796 0.05624 0.17672 -0.05936 0.04568 221 23 H 1S 0.08623 -0.02834 -0.03067 0.09570 0.16511 222 2S -0.15220 0.02900 0.19057 0.21837 0.01878 223 3PX 0.01109 -0.01320 0.05783 0.02966 0.03426 224 3PY -0.05280 0.00676 0.04842 -0.01613 -0.06327 225 3PZ 0.10935 -0.06190 -0.22604 0.02098 0.01205 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05280 2 2S -0.05947 0.32922 3 2PX 0.01371 -0.02630 0.33714 4 2PY -0.00384 0.00580 0.03189 0.40987 5 2PZ 0.00676 -0.00797 -0.03459 0.02015 0.40779 6 3S -0.19353 0.28785 -0.06532 0.04232 -0.00699 7 3PX 0.02083 -0.04008 0.09794 0.01677 -0.00723 8 3PY -0.01666 0.01905 0.02770 0.15969 0.00365 9 3PZ -0.00677 -0.00259 -0.01807 0.00584 0.14544 10 4XX -0.01365 -0.00687 0.01261 -0.00907 0.01666 11 4YY -0.01395 -0.00727 -0.00255 0.01922 -0.00092 12 4ZZ -0.01305 -0.00764 -0.00405 -0.01085 -0.01320 13 4XY -0.00058 0.00094 -0.00909 0.00046 -0.00083 14 4XZ 0.00019 0.00007 0.01765 -0.00062 -0.00284 15 4YZ -0.00040 0.00124 -0.00054 -0.00075 -0.01151 16 2 O 1S 0.00394 -0.00638 -0.03191 0.00581 -0.01560 17 2S -0.00707 0.00842 0.07269 -0.02040 0.03652 18 2PX 0.05957 -0.12181 -0.28309 0.09797 -0.12284 19 2PY -0.02289 0.04320 0.09518 -0.00874 0.03538 20 2PZ 0.01906 -0.04382 -0.10380 0.02684 -0.03330 21 3S 0.01805 -0.02354 0.05971 0.02567 0.03467 22 3PX 0.02709 -0.06054 -0.16510 0.06048 -0.05780 23 3PY -0.01729 0.03396 0.07343 -0.01925 0.03096 24 3PZ 0.00802 -0.02024 -0.04392 0.01707 -0.03312 25 4XX -0.00594 0.00958 0.00263 -0.00753 0.00652 26 4YY -0.00055 -0.00042 0.00358 0.00063 0.00161 27 4ZZ 0.00065 -0.00268 -0.00317 -0.00294 -0.00791 28 4XY 0.00443 -0.00837 -0.01369 -0.00527 -0.00638 29 4XZ -0.00320 0.00501 0.00373 -0.00164 -0.00655 30 4YZ 0.00127 -0.00257 -0.00462 -0.00299 -0.00029 31 3 C 1S -0.00303 0.00548 0.00834 0.01109 0.00409 32 2S 0.00505 -0.01376 -0.02042 -0.03421 -0.00978 33 2PX -0.01154 0.02995 0.03396 0.02082 0.01896 34 2PY -0.00153 0.00539 0.04421 -0.02463 0.02944 35 2PZ -0.00716 0.01653 0.01984 0.02042 0.00277 36 3S 0.01031 -0.01057 -0.03287 -0.05295 -0.01518 37 3PX -0.01164 0.01980 0.01235 0.01755 0.01609 38 3PY -0.00129 0.00353 0.03605 0.00092 0.02725 39 3PZ -0.00551 0.01076 0.01633 0.01617 0.00134 40 4XX -0.00206 0.00458 0.01082 -0.00014 0.00577 41 4YY 0.00179 -0.00417 -0.01054 0.00469 -0.00445 42 4ZZ -0.00060 0.00118 0.00276 -0.00149 0.00111 43 4XY -0.00084 0.00158 0.00431 0.00173 0.00170 44 4XZ 0.00016 -0.00012 0.00269 0.00010 0.00112 45 4YZ 0.00003 0.00004 -0.00072 0.00277 0.00032 46 4 C 1S 0.01021 -0.02113 -0.00003 -0.06277 -0.00440 47 2S -0.02113 0.03185 0.00193 0.12902 0.00737 48 2PX -0.00003 0.00193 0.02860 -0.00135 0.00290 49 2PY 0.06277 -0.12903 0.00134 -0.33986 0.00696 50 2PZ -0.00439 0.00736 0.00290 -0.00699 0.01052 51 3S 0.01622 0.00784 0.00644 0.14157 0.02823 52 3PX -0.00438 0.01006 0.02335 -0.00537 0.00021 53 3PY 0.00321 -0.02368 -0.00088 -0.13268 0.01344 54 3PZ -0.00205 0.01188 0.00389 -0.00538 0.02151 55 4XX 0.00269 -0.00629 -0.00040 -0.01305 -0.00104 56 4YY -0.00742 0.01357 0.00033 0.01322 0.00030 57 4ZZ 0.00272 -0.00639 0.00047 -0.01009 -0.00145 58 4XY -0.00045 0.00127 -0.00746 -0.00089 0.00175 59 4XZ 0.00015 -0.00035 -0.00036 -0.00105 -0.00006 60 4YZ -0.00073 0.00105 0.00167 -0.00001 -0.01099 61 5 H 1S -0.00122 0.00266 0.00518 -0.00321 0.00103 62 2S 0.00050 -0.00199 0.00390 0.00592 0.00274 63 3PX 0.00007 0.00047 0.00048 0.00036 0.00078 64 3PY 0.00002 0.00000 0.00036 -0.00020 0.00061 65 3PZ -0.00004 0.00023 0.00033 0.00012 0.00043 66 6 H 1S -0.00625 0.01534 0.03005 -0.00560 0.01339 67 2S -0.00541 0.01406 0.04597 0.00500 0.01157 68 3PX -0.00001 0.00008 0.00022 0.00066 0.00017 69 3PY -0.00001 0.00001 0.00104 -0.00032 0.00025 70 3PZ 0.00004 0.00017 0.00066 0.00027 0.00001 71 7 O 1S -0.00086 0.00437 0.00807 0.00031 0.00446 72 2S 0.00399 -0.01109 -0.02044 -0.01165 -0.00792 73 2PX -0.00418 0.01018 -0.00844 0.04920 -0.00146 74 2PY -0.02074 0.04529 0.03014 0.07079 0.01071 75 2PZ -0.00234 0.00461 -0.00613 0.02816 -0.00631 76 3S -0.00545 -0.00620 -0.04384 0.02730 -0.03518 77 3PX -0.00305 0.00908 -0.00250 0.03596 0.00235 78 3PY -0.01403 0.03379 0.02191 0.05745 0.00868 79 3PZ -0.00278 0.00418 -0.00396 0.02410 -0.00866 80 4XX 0.00018 0.00021 0.00103 -0.00315 0.00124 81 4YY 0.00132 -0.00155 -0.00085 -0.00337 0.00076 82 4ZZ 0.00048 -0.00008 -0.00029 -0.00306 0.00121 83 4XY -0.00064 0.00121 0.00107 0.00628 0.00048 84 4XZ 0.00010 -0.00004 0.00020 0.00026 0.00115 85 4YZ -0.00041 0.00118 0.00150 0.00324 0.00007 86 8 H 1S 0.01059 -0.02450 -0.00440 -0.03195 0.01726 87 2S 0.01257 -0.02487 -0.00574 -0.05761 0.03274 88 3PX 0.00005 -0.00004 0.00005 0.00049 0.00023 89 3PY 0.00096 -0.00161 0.00012 -0.00605 0.00132 90 3PZ 0.00017 -0.00048 -0.00023 -0.00062 0.00072 91 9 H 1S -0.05941 0.11710 -0.01092 -0.10816 -0.25056 92 2S -0.01661 0.03647 0.01075 -0.09885 -0.22833 93 3PX -0.00035 0.00043 0.00500 0.00069 -0.00164 94 3PY -0.00202 0.00390 0.00079 0.00501 -0.00515 95 3PZ -0.00524 0.00951 -0.00149 -0.00544 -0.00587 96 10 C 1S -0.00286 0.00417 -0.00718 -0.00048 0.01022 97 2S 0.00397 -0.01271 0.01593 0.00357 -0.02649 98 2PX 0.00418 -0.01313 0.00345 -0.00093 0.00301 99 2PY -0.00189 0.00460 -0.00473 0.00447 0.00998 100 2PZ -0.00788 0.02618 -0.03115 -0.00066 0.03440 101 3S 0.00598 -0.00533 0.01739 -0.01474 -0.03734 102 3PX 0.00666 -0.01702 0.01352 0.00566 -0.01003 103 3PY 0.00035 0.00781 -0.01200 0.00585 0.03064 104 3PZ -0.00610 0.01126 -0.01855 0.01047 0.02821 105 4XX -0.00063 0.00060 0.00052 0.00049 0.00031 106 4YY -0.00005 -0.00073 0.00173 0.00082 -0.00203 107 4ZZ -0.00146 0.00202 -0.00483 -0.00198 0.00462 108 4XY 0.00112 -0.00220 0.00322 0.00184 -0.00347 109 4XZ 0.00096 -0.00260 0.00375 0.00114 -0.00561 110 4YZ 0.00021 -0.00088 0.00196 0.00086 -0.00140 111 11 C 1S -0.00179 0.00399 -0.00318 0.00411 0.00378 112 2S 0.00400 -0.00590 0.00483 -0.00748 -0.00578 113 2PX 0.01250 -0.03305 0.03929 0.00999 -0.04495 114 2PY -0.00134 0.00410 -0.01034 -0.01031 0.01082 115 2PZ -0.00607 0.01014 -0.00723 0.01878 0.00966 116 3S 0.00334 -0.01484 0.02435 -0.02861 -0.02568 117 3PX 0.00932 -0.02416 0.03186 0.01105 -0.03727 118 3PY -0.00028 0.00639 -0.01375 -0.00483 0.02122 119 3PZ -0.00362 0.00881 -0.01378 0.01677 0.00908 120 4XX -0.00014 0.00051 -0.00026 0.00072 0.00042 121 4YY -0.00002 0.00030 0.00003 0.00152 -0.00036 122 4ZZ 0.00020 -0.00028 -0.00026 -0.00190 0.00037 123 4XY -0.00011 0.00046 -0.00036 -0.00093 0.00000 124 4XZ 0.00013 -0.00001 0.00040 -0.00020 -0.00042 125 4YZ 0.00006 -0.00089 0.00094 0.00027 -0.00134 126 12 C 1S -0.00254 0.00634 -0.00181 0.01028 0.00353 127 2S 0.00603 -0.01106 0.00939 -0.02733 -0.01029 128 2PX 0.00615 -0.01896 0.00139 -0.03223 -0.01443 129 2PY -0.01005 0.02011 -0.00689 0.03855 0.00672 130 2PZ -0.00477 0.01549 -0.00893 0.02194 0.01102 131 3S 0.00508 -0.01637 -0.00510 -0.04436 -0.02198 132 3PX 0.00328 -0.01155 0.00805 -0.02501 -0.02947 133 3PY -0.00329 0.00970 0.01262 0.00577 -0.01062 134 3PZ -0.00457 0.01039 -0.00894 0.03679 0.00262 135 4XX 0.00030 -0.00101 0.00180 -0.00233 -0.00142 136 4YY -0.00135 0.00295 -0.00112 0.00722 0.00061 137 4ZZ 0.00035 -0.00064 0.00018 -0.00299 -0.00014 138 4XY 0.00076 -0.00113 0.00100 -0.00544 -0.00035 139 4XZ 0.00028 -0.00057 0.00173 0.00133 -0.00168 140 4YZ -0.00065 0.00114 -0.00064 0.00428 0.00019 141 13 C 1S -0.00196 0.00401 -0.00729 0.00191 0.00421 142 2S 0.00406 -0.00766 0.01318 -0.00533 -0.00731 143 2PX 0.00512 -0.00918 0.01762 -0.01251 -0.00817 144 2PY -0.00314 0.00552 -0.01225 -0.00174 0.00754 145 2PZ 0.00351 -0.00477 0.00924 -0.00300 -0.00753 146 3S 0.00558 -0.01182 0.04851 0.00309 -0.03285 147 3PX 0.00042 -0.00219 0.01622 -0.00338 -0.00822 148 3PY -0.00181 0.00202 -0.01083 0.00470 0.00080 149 3PZ 0.00156 -0.00046 0.00238 -0.00958 -0.00340 150 4XX 0.00007 -0.00024 -0.00055 -0.00137 -0.00083 151 4YY -0.00001 0.00008 0.00075 0.00138 0.00015 152 4ZZ -0.00037 0.00095 -0.00091 -0.00051 0.00102 153 4XY -0.00018 0.00067 -0.00047 -0.00067 0.00044 154 4XZ 0.00019 -0.00015 0.00078 -0.00078 0.00022 155 4YZ 0.00000 -0.00001 0.00051 0.00141 -0.00023 156 14 C 1S -0.00411 0.00764 -0.00761 -0.00357 0.00129 157 2S 0.00654 -0.01499 0.02142 0.00671 -0.00080 158 2PX 0.01489 -0.03509 0.02808 0.01684 -0.01973 159 2PY -0.00211 0.00562 -0.00184 -0.00369 -0.00361 160 2PZ -0.00320 0.00591 -0.00419 -0.00762 -0.01277 161 3S 0.01979 -0.03684 0.03229 0.02326 -0.01263 162 3PX 0.01540 -0.02790 0.01675 0.01174 -0.02388 163 3PY -0.00454 0.00841 -0.01667 -0.00615 -0.00252 164 3PZ -0.00299 0.00157 0.01104 -0.01213 -0.02004 165 4XX -0.00201 0.00395 -0.00833 -0.00293 0.00477 166 4YY 0.00015 -0.00069 0.00296 0.00076 -0.00114 167 4ZZ 0.00012 -0.00083 0.00365 0.00066 -0.00203 168 4XY -0.00057 0.00127 -0.00101 -0.00064 0.00083 169 4XZ 0.00114 -0.00281 0.00328 0.00129 -0.00117 170 4YZ 0.00005 -0.00012 -0.00056 -0.00104 0.00103 171 15 C 1S 0.01032 -0.02115 0.04294 0.02036 -0.03938 172 2S -0.02015 0.03150 -0.08517 -0.04251 0.07842 173 2PX -0.05110 0.10767 -0.16283 -0.09847 0.15927 174 2PY -0.02226 0.04323 -0.08573 -0.02778 0.06378 175 2PZ 0.03383 -0.07520 0.13863 0.06569 -0.10420 176 3S 0.00741 0.00668 -0.09208 -0.04353 0.12150 177 3PX -0.00329 0.02257 -0.07120 -0.04795 0.06814 178 3PY -0.00230 0.01072 -0.04288 -0.00592 0.04308 179 3PZ 0.00961 -0.02328 0.05920 0.05118 -0.04943 180 4XX -0.00271 0.00482 0.00165 -0.00395 0.00605 181 4YY 0.00124 -0.00340 0.00499 0.00871 -0.00216 182 4ZZ -0.00107 0.00076 0.00019 -0.00280 -0.00868 183 4XY -0.00259 0.00552 -0.00503 0.00358 0.00657 184 4XZ 0.00473 -0.00959 0.00795 0.00616 -0.00237 185 4YZ 0.00203 -0.00424 0.00516 -0.00273 -0.00385 186 16 H 1S -0.00680 0.01378 -0.00418 0.03454 0.00231 187 2S -0.00953 0.01944 -0.01159 0.06822 0.01355 188 3PX 0.00031 -0.00053 0.00024 -0.00152 -0.00007 189 3PY -0.00004 0.00003 -0.00004 -0.00012 -0.00006 190 3PZ -0.00018 0.00044 -0.00021 0.00078 0.00037 191 17 H 1S -0.00031 -0.00059 -0.00045 0.00026 0.00018 192 2S 0.00056 -0.00421 0.00608 -0.00224 -0.00734 193 3PX 0.00038 -0.00089 0.00116 0.00020 -0.00134 194 3PY -0.00006 -0.00003 -0.00003 -0.00008 -0.00026 195 3PZ -0.00004 0.00009 -0.00002 -0.00005 0.00010 196 18 H 1S -0.00244 0.00945 -0.01661 -0.00624 0.01349 197 2S -0.00317 0.01338 -0.02637 -0.01218 0.03059 198 3PX 0.00015 -0.00051 0.00030 0.00002 -0.00027 199 3PY -0.00008 0.00030 -0.00035 -0.00014 0.00036 200 3PZ -0.00030 0.00028 -0.00053 -0.00022 0.00052 201 19 H 1S 0.00749 -0.01748 0.02585 0.02478 -0.01009 202 2S 0.01075 -0.02148 0.03743 0.05937 -0.02198 203 3PX -0.00106 0.00194 -0.00298 -0.00290 0.00288 204 3PY -0.00014 0.00027 -0.00101 -0.00084 0.00119 205 3PZ 0.00031 -0.00095 0.00233 0.00157 -0.00191 206 20 H 1S -0.00911 0.02041 -0.02383 -0.01367 0.01470 207 2S -0.01135 0.02892 -0.05204 -0.01978 0.02498 208 3PX 0.00037 -0.00047 0.00087 0.00035 -0.00047 209 3PY -0.00010 0.00039 -0.00063 -0.00038 0.00042 210 3PZ 0.00009 -0.00011 0.00048 0.00032 -0.00057 211 21 H 1S 0.00578 -0.01232 0.01767 0.00717 0.00022 212 2S 0.00307 -0.00942 0.02021 -0.00231 -0.01726 213 3PX -0.00007 -0.00029 0.00070 -0.00005 -0.00130 214 3PY 0.00010 -0.00020 0.00055 0.00039 -0.00009 215 3PZ 0.00027 -0.00055 0.00028 0.00025 0.00040 216 22 H 1S 0.00062 -0.00189 -0.00193 0.00301 -0.00194 217 2S 0.00036 -0.00229 -0.00556 0.00371 0.00132 218 3PX 0.00012 -0.00018 0.00025 0.00013 0.00005 219 3PY -0.00001 -0.00001 0.00016 0.00013 0.00005 220 3PZ -0.00001 0.00008 0.00006 0.00004 -0.00001 221 23 H 1S -0.00188 0.00301 -0.00598 -0.00296 0.00595 222 2S -0.00391 0.00823 -0.01415 -0.01118 0.01271 223 3PX 0.00013 -0.00020 0.00010 -0.00043 -0.00018 224 3PY 0.00005 -0.00001 -0.00008 -0.00023 0.00025 225 3PZ 0.00000 -0.00005 0.00003 -0.00011 0.00000 6 7 8 9 10 6 3S 0.33839 7 3PX -0.05068 0.05330 8 3PY 0.04622 0.00552 0.07866 9 3PZ 0.01121 -0.00523 0.00031 0.05984 10 4XX -0.01019 0.00486 -0.00230 0.00342 0.00336 11 4YY -0.00450 0.00104 0.00471 0.00007 -0.00089 12 4ZZ -0.00359 -0.00241 -0.00343 -0.00308 -0.00113 13 4XY 0.00399 -0.00239 0.00086 0.00043 -0.00045 14 4XZ -0.00221 0.00094 0.00062 -0.00051 0.00015 15 4YZ 0.00291 -0.00022 0.00018 -0.00348 -0.00037 16 2 O 1S 0.04116 0.00381 0.00761 0.00897 -0.00618 17 2S -0.10268 -0.01369 -0.01650 -0.02027 0.01503 18 2PX -0.08468 -0.03944 0.01782 -0.05832 -0.00831 19 2PY 0.08082 0.00446 0.05238 0.01495 0.01492 20 2PZ 0.00533 -0.11770 0.01094 0.02297 -0.02815 21 3S -0.15315 -0.02443 -0.00686 -0.03221 0.01549 22 3PX -0.03977 -0.01289 0.01036 -0.03057 -0.00320 23 3PY 0.05766 0.00597 0.03005 0.01172 0.01125 24 3PZ 0.00984 -0.07378 0.00791 0.01278 -0.01960 25 4XX 0.00833 -0.00060 -0.00259 0.00301 0.00001 26 4YY 0.00245 0.00121 0.00244 0.00116 0.00076 27 4ZZ -0.00027 0.00048 -0.00136 -0.00222 -0.00065 28 4XY -0.00793 -0.00200 -0.00395 -0.00283 -0.00036 29 4XZ 0.00257 0.00130 -0.00039 -0.00334 0.00033 30 4YZ -0.00104 -0.00492 -0.00111 0.00105 -0.00080 31 3 C 1S 0.00751 0.00551 0.00878 0.00212 0.00017 32 2S -0.01050 -0.00855 -0.02043 0.00001 0.00007 33 2PX 0.04753 0.01817 0.00577 0.00919 -0.00380 34 2PY -0.02179 0.04018 -0.03158 0.01268 0.00215 35 2PZ 0.02977 0.02034 0.00447 -0.00587 -0.00136 36 3S 0.00020 -0.00531 -0.02821 -0.00043 -0.00188 37 3PX 0.02386 0.00653 0.00460 0.00443 -0.00006 38 3PY -0.00446 0.01598 0.00126 0.00667 0.00436 39 3PZ 0.01747 0.00021 0.00530 0.00147 -0.00181 40 4XX 0.00421 0.00175 0.00029 0.00403 -0.00016 41 4YY -0.00355 -0.00605 0.00239 -0.00203 -0.00054 42 4ZZ -0.00039 0.00508 -0.00093 -0.00138 0.00091 43 4XY 0.00192 -0.00324 0.00337 0.00000 0.00019 44 4XZ -0.00227 0.00093 0.00010 0.00005 0.00067 45 4YZ -0.00002 -0.00032 0.00286 -0.00131 0.00089 46 4 C 1S 0.01622 -0.00438 -0.00321 -0.00205 0.00269 47 2S 0.00784 0.01006 0.02368 0.01188 -0.00629 48 2PX 0.00643 0.02334 0.00088 0.00389 -0.00040 49 2PY -0.14157 0.00537 -0.13268 0.00536 0.01305 50 2PZ 0.02821 0.00021 -0.01345 0.02151 -0.00103 51 3S -0.04891 0.00846 0.01202 0.01284 -0.00675 52 3PX 0.00846 0.00845 0.00446 -0.00419 0.00157 53 3PY -0.01202 -0.00446 -0.03865 0.00629 0.00633 54 3PZ 0.01284 -0.00419 -0.00630 0.01506 0.00017 55 4XX -0.00675 0.00157 -0.00633 0.00017 0.00034 56 4YY 0.01607 -0.00188 0.00770 -0.00059 -0.00035 57 4ZZ -0.00772 -0.00044 -0.00366 -0.00097 0.00037 58 4XY 0.00402 -0.00231 0.00034 0.00056 -0.00022 59 4XZ 0.00092 0.00027 -0.00027 0.00096 -0.00010 60 4YZ 0.00341 0.00000 0.00082 -0.00348 -0.00049 61 5 H 1S 0.00486 0.01894 -0.00635 -0.00727 0.00217 62 2S -0.00844 0.02947 -0.00049 -0.01337 0.00505 63 3PX 0.00092 0.00039 -0.00005 0.00024 0.00001 64 3PY -0.00052 0.00075 -0.00040 0.00012 0.00013 65 3PZ 0.00005 0.00000 0.00029 0.00028 0.00000 66 6 H 1S 0.02436 0.00500 -0.00439 0.01307 -0.00275 67 2S 0.02134 0.00276 0.00363 0.01495 -0.00379 68 3PX -0.00011 0.00025 0.00045 -0.00007 0.00004 69 3PY -0.00034 0.00030 -0.00036 0.00017 -0.00003 70 3PZ 0.00052 0.00046 0.00000 -0.00005 -0.00004 71 7 O 1S -0.02140 0.00270 -0.00767 -0.00144 0.00012 72 2S 0.04398 -0.00380 0.01217 0.00499 -0.00021 73 2PX 0.01269 -0.01730 0.03329 -0.01823 0.00092 74 2PY 0.12759 -0.02036 0.08749 -0.00808 0.00258 75 2PZ 0.02031 -0.01253 0.01692 0.00721 -0.00044 76 3S 0.08050 -0.02004 0.03970 -0.00566 -0.00363 77 3PX 0.00915 -0.01318 0.02290 -0.01049 0.00008 78 3PY 0.08755 -0.01177 0.06309 -0.00512 0.00191 79 3PZ 0.01509 -0.00921 0.01478 0.00313 -0.00077 80 4XX 0.00021 0.00040 -0.00190 0.00135 -0.00011 81 4YY -0.00644 0.00071 -0.00409 0.00070 0.00007 82 4ZZ -0.00146 0.00024 -0.00094 -0.00050 0.00027 83 4XY -0.00010 0.00156 0.00087 0.00102 -0.00031 84 4XZ -0.00029 0.00071 -0.00021 0.00014 0.00003 85 4YZ 0.00066 0.00085 0.00135 -0.00045 -0.00005 86 8 H 1S -0.05296 0.00205 -0.01782 0.00049 0.00227 87 2S -0.04674 -0.00276 -0.02167 0.00687 0.00391 88 3PX -0.00011 0.00038 0.00011 0.00004 -0.00005 89 3PY -0.00144 0.00011 -0.00228 0.00056 0.00031 90 3PZ -0.00168 0.00028 -0.00087 0.00032 0.00004 91 9 H 1S 0.10462 -0.02407 -0.03168 -0.08297 -0.01285 92 2S 0.03032 -0.01363 -0.03025 -0.07050 -0.01225 93 3PX -0.00020 0.00147 0.00058 -0.00078 0.00016 94 3PY 0.00381 -0.00023 0.00224 -0.00184 -0.00044 95 3PZ 0.00795 -0.00152 -0.00167 -0.00207 -0.00027 96 10 C 1S 0.01423 -0.00493 -0.00088 0.01075 0.00063 97 2S -0.01244 0.01540 0.00716 -0.01186 -0.00155 98 2PX -0.03725 0.01733 0.01162 0.00134 -0.00152 99 2PY 0.00525 0.00524 -0.00051 0.00793 0.00038 100 2PZ 0.02591 -0.04089 -0.01929 0.00297 0.00363 101 3S 0.01217 -0.00486 0.00876 -0.01104 -0.00319 102 3PX -0.03460 0.01410 0.01121 -0.00326 -0.00154 103 3PY 0.01707 -0.00664 0.00508 0.01145 0.00171 104 3PZ 0.00777 -0.00788 -0.00530 0.00467 0.00256 105 4XX 0.00085 -0.00031 0.00001 0.00028 0.00005 106 4YY -0.00175 0.00087 -0.00034 -0.00087 -0.00007 107 4ZZ 0.00199 -0.00135 -0.00021 0.00134 0.00032 108 4XY -0.00310 0.00164 0.00141 -0.00118 -0.00004 109 4XZ -0.00266 0.00100 0.00058 -0.00236 0.00014 110 4YZ -0.00019 0.00225 0.00121 0.00017 -0.00021 111 11 C 1S 0.00389 -0.00200 0.00208 -0.00045 0.00012 112 2S -0.01612 0.00148 -0.00730 -0.00421 -0.00001 113 2PX -0.05194 0.02524 0.01765 -0.01352 -0.00105 114 2PY 0.00447 -0.01535 -0.00401 0.00053 0.00117 115 2PZ 0.04026 0.00049 0.01595 0.01282 -0.00008 116 3S -0.03617 0.01364 -0.02190 -0.00743 -0.00049 117 3PX -0.03776 0.01926 0.01480 -0.01284 -0.00037 118 3PY 0.01331 -0.01177 0.00184 0.00540 0.00162 119 3PZ 0.02182 -0.00541 0.01006 0.00444 -0.00007 120 4XX 0.00089 -0.00010 0.00040 0.00022 0.00000 121 4YY 0.00169 0.00044 0.00145 -0.00012 -0.00008 122 4ZZ -0.00176 -0.00036 -0.00157 0.00010 0.00006 123 4XY 0.00156 -0.00097 -0.00097 0.00008 0.00008 124 4XZ -0.00053 0.00032 0.00006 -0.00057 0.00002 125 4YZ -0.00066 0.00168 0.00076 0.00032 -0.00015 126 12 C 1S -0.00322 0.00120 0.00454 -0.00159 -0.00041 127 2S -0.02569 0.00319 -0.01855 -0.00678 0.00007 128 2PX -0.01446 -0.00980 -0.02007 0.00133 0.00117 129 2PY 0.08014 -0.00385 0.04590 0.00179 -0.00022 130 2PZ 0.01327 -0.01554 0.01175 -0.00885 0.00018 131 3S -0.02616 0.00149 -0.02516 -0.01504 0.00109 132 3PX -0.00199 -0.00378 -0.00830 -0.00880 0.00079 133 3PY 0.02349 0.00130 0.01021 -0.00083 -0.00165 134 3PZ 0.01245 -0.01166 0.01694 -0.00514 -0.00126 135 4XX -0.00184 0.00108 -0.00146 0.00052 -0.00006 136 4YY 0.00555 -0.00022 0.00420 -0.00007 -0.00025 137 4ZZ -0.00187 -0.00065 -0.00193 -0.00007 0.00010 138 4XY -0.00166 0.00039 -0.00172 -0.00077 0.00024 139 4XZ -0.00050 0.00112 0.00141 -0.00063 -0.00005 140 4YZ 0.00164 -0.00004 0.00156 0.00025 -0.00015 141 13 C 1S 0.00484 -0.00351 -0.00014 0.00292 -0.00014 142 2S -0.01232 0.01088 -0.00174 -0.00274 0.00017 143 2PX -0.02916 0.01699 -0.01344 -0.00517 0.00028 144 2PY 0.01789 -0.00577 0.00217 0.01709 0.00096 145 2PZ -0.03860 0.00900 0.00156 -0.01212 -0.00091 146 3S -0.02106 0.01984 0.00507 -0.01252 -0.00076 147 3PX -0.00833 0.00822 -0.00142 -0.00358 0.00010 148 3PY 0.01229 -0.00340 0.00667 0.00746 0.00041 149 3PZ -0.01343 0.00327 -0.00230 -0.00451 -0.00011 150 4XX -0.00192 -0.00011 -0.00101 -0.00006 -0.00010 151 4YY 0.00027 0.00044 0.00111 -0.00052 0.00004 152 4ZZ 0.00216 -0.00094 -0.00056 0.00086 0.00002 153 4XY 0.00200 0.00065 -0.00058 0.00063 -0.00030 154 4XZ -0.00084 0.00048 -0.00080 -0.00018 0.00004 155 4YZ -0.00147 0.00031 0.00122 -0.00051 -0.00015 156 14 C 1S 0.01536 -0.00732 -0.00128 -0.00036 -0.00212 157 2S -0.02860 0.00644 0.00515 -0.00525 0.00428 158 2PX -0.06695 -0.00512 0.02426 -0.02620 0.01129 159 2PY 0.00554 0.00462 -0.00032 -0.01329 -0.00254 160 2PZ 0.03833 -0.00079 -0.01250 -0.00179 0.00217 161 3S -0.03975 0.00216 0.01496 -0.00711 0.00210 162 3PX -0.03853 -0.00579 0.01029 -0.01515 0.00338 163 3PY 0.01631 -0.00230 -0.00002 -0.00542 -0.00146 164 3PZ 0.01449 -0.00264 -0.00851 -0.00393 -0.00012 165 4XX 0.00532 -0.00274 -0.00133 0.00201 0.00017 166 4YY -0.00133 0.00134 0.00005 -0.00082 -0.00016 167 4ZZ -0.00108 0.00099 0.00087 -0.00016 -0.00020 168 4XY 0.00217 0.00020 -0.00079 0.00091 -0.00029 169 4XZ -0.00405 0.00099 0.00146 -0.00107 0.00041 170 4YZ -0.00183 -0.00013 0.00005 0.00007 0.00000 171 15 C 1S 0.02051 -0.00224 0.00560 -0.00149 -0.00293 172 2S 0.01117 -0.00713 -0.00698 0.02122 0.00544 173 2PX 0.10868 -0.03648 -0.04302 0.06384 -0.00537 174 2PY 0.06934 -0.03413 0.00853 0.02558 0.00475 175 2PZ -0.06278 0.06570 0.03478 -0.02819 -0.00848 176 3S -0.02817 0.02008 -0.01182 0.02446 0.01368 177 3PX 0.01585 -0.01418 -0.02391 0.02408 -0.00181 178 3PY 0.00612 -0.00118 -0.00148 0.01034 0.00440 179 3PZ -0.01335 0.02077 0.02348 -0.01205 -0.00592 180 4XX 0.00508 -0.00172 -0.00142 0.00265 0.00044 181 4YY -0.00399 0.00248 0.00238 -0.00115 -0.00031 182 4ZZ 0.00127 -0.00059 -0.00021 -0.00288 -0.00042 183 4XY 0.00589 -0.00122 0.00151 0.00283 -0.00029 184 4XZ -0.01061 0.00325 0.00321 -0.00119 0.00033 185 4YZ -0.00385 0.00278 -0.00071 -0.00075 -0.00015 186 16 H 1S 0.04847 -0.00156 0.03077 -0.00217 -0.00071 187 2S 0.05897 -0.00238 0.04644 0.00028 -0.00065 188 3PX -0.00059 -0.00015 -0.00071 0.00004 0.00008 189 3PY -0.00090 0.00001 -0.00049 0.00013 -0.00003 190 3PZ 0.00027 -0.00027 0.00026 -0.00011 0.00000 191 17 H 1S 0.00837 0.00053 0.00353 0.00448 -0.00001 192 2S 0.00256 0.00623 0.00279 0.00314 -0.00048 193 3PX -0.00147 0.00069 0.00041 -0.00048 -0.00003 194 3PY -0.00038 -0.00007 -0.00008 -0.00026 -0.00002 195 3PZ -0.00002 0.00016 -0.00008 0.00005 0.00000 196 18 H 1S 0.00623 -0.02088 -0.00945 -0.00382 0.00192 197 2S 0.01031 -0.02670 -0.01229 0.00263 0.00307 198 3PX -0.00113 0.00067 0.00035 -0.00011 -0.00002 199 3PY 0.00028 -0.00043 -0.00029 -0.00002 0.00004 200 3PZ 0.00039 -0.00002 -0.00009 0.00043 0.00003 201 19 H 1S -0.04241 0.02354 0.00021 -0.00937 -0.00152 202 2S -0.04419 0.02513 0.00943 -0.01398 -0.00338 203 3PX 0.00191 -0.00069 -0.00127 0.00117 -0.00009 204 3PY -0.00117 0.00052 -0.00049 0.00011 0.00005 205 3PZ -0.00069 0.00108 0.00084 -0.00056 -0.00015 206 20 H 1S 0.04383 -0.00128 -0.01785 0.01730 -0.00300 207 2S 0.05553 -0.01004 -0.02216 0.02022 -0.00338 208 3PX -0.00015 0.00031 -0.00009 -0.00004 0.00011 209 3PY 0.00071 0.00001 -0.00039 0.00010 -0.00008 210 3PZ 0.00003 -0.00011 0.00025 -0.00047 0.00011 211 21 H 1S -0.03699 0.00454 0.00975 0.00039 -0.00005 212 2S -0.02879 0.00348 0.00569 -0.00311 -0.00220 213 3PX -0.00112 -0.00024 0.00040 -0.00082 0.00017 214 3PY -0.00066 0.00019 0.00028 -0.00024 -0.00004 215 3PZ -0.00131 0.00010 0.00017 0.00017 0.00009 216 22 H 1S -0.00534 -0.00353 0.00762 0.00017 0.00027 217 2S -0.00673 -0.00721 0.00721 0.00040 0.00085 218 3PX -0.00045 0.00023 0.00023 -0.00001 0.00002 219 3PY -0.00008 0.00000 0.00005 0.00017 0.00005 220 3PZ -0.00048 0.00017 -0.00013 -0.00020 -0.00005 221 23 H 1S 0.02654 -0.00519 -0.00319 0.01084 0.00116 222 2S 0.03154 -0.01107 -0.00855 0.01199 0.00162 223 3PX -0.00045 0.00030 -0.00035 -0.00001 -0.00001 224 3PY -0.00022 0.00000 -0.00009 0.00019 0.00004 225 3PZ 0.00055 0.00004 0.00001 0.00030 0.00005 11 12 13 14 15 11 4YY 0.00191 12 4ZZ -0.00024 0.00195 13 4XY -0.00003 0.00027 0.00131 14 4XZ -0.00023 0.00030 -0.00048 0.00189 15 4YZ -0.00022 0.00032 0.00017 -0.00009 0.00086 16 2 O 1S 0.00135 0.00267 0.00473 -0.00371 0.00195 17 2S -0.00298 -0.00530 -0.01062 0.00829 -0.00425 18 2PX 0.01019 0.00215 0.01070 -0.02391 0.00622 19 2PY -0.01460 -0.00121 0.01570 0.00557 0.00641 20 2PZ 0.00518 0.02273 0.00514 0.01757 -0.00201 21 3S 0.00137 -0.00725 -0.01609 0.00891 -0.00697 22 3PX 0.00620 -0.00101 0.00550 -0.01625 0.00327 23 3PY -0.01032 -0.00156 0.00939 0.00401 0.00374 24 3PZ 0.00352 0.01556 0.00201 0.01372 -0.00174 25 4XX -0.00044 -0.00007 -0.00032 0.00032 -0.00029 26 4YY -0.00064 -0.00008 0.00115 0.00006 0.00047 27 4ZZ 0.00011 0.00052 0.00006 -0.00032 0.00027 28 4XY 0.00027 0.00044 0.00017 -0.00104 0.00015 29 4XZ -0.00022 -0.00026 -0.00021 -0.00005 0.00024 30 4YZ -0.00006 0.00095 0.00021 0.00069 -0.00005 31 3 C 1S 0.00096 -0.00126 -0.00204 0.00016 -0.00080 32 2S -0.00282 0.00272 0.00480 0.00010 0.00186 33 2PX 0.00395 -0.00299 -0.00582 -0.00230 -0.00276 34 2PY 0.00184 -0.00484 -0.00865 -0.00061 -0.00381 35 2PZ 0.00291 -0.00263 -0.00540 -0.00183 -0.00125 36 3S -0.00266 0.00309 0.00419 -0.00205 0.00179 37 3PX 0.00193 -0.00281 -0.00237 -0.00125 -0.00098 38 3PY -0.00081 -0.00309 -0.00278 0.00055 -0.00169 39 3PZ 0.00145 0.00009 -0.00179 0.00211 -0.00088 40 4XX -0.00007 0.00002 -0.00001 0.00090 -0.00015 41 4YY 0.00026 0.00059 -0.00006 0.00012 -0.00008 42 4ZZ -0.00007 -0.00088 -0.00020 -0.00089 0.00014 43 4XY -0.00044 0.00031 0.00022 0.00085 0.00002 44 4XZ -0.00025 -0.00027 0.00038 0.00014 0.00018 45 4YZ -0.00033 -0.00034 0.00050 -0.00041 0.00023 46 4 C 1S -0.00742 0.00272 0.00045 0.00015 0.00073 47 2S 0.01357 -0.00639 -0.00127 -0.00035 -0.00104 48 2PX 0.00033 0.00047 0.00746 -0.00036 -0.00168 49 2PY -0.01322 0.01009 -0.00089 0.00105 -0.00001 50 2PZ 0.00030 -0.00145 -0.00175 -0.00006 0.01099 51 3S 0.01607 -0.00772 -0.00402 0.00092 -0.00341 52 3PX -0.00188 -0.00044 0.00231 0.00027 0.00000 53 3PY -0.00770 0.00366 0.00034 0.00027 0.00082 54 3PZ -0.00059 -0.00097 -0.00056 0.00096 0.00348 55 4XX -0.00035 0.00037 0.00022 -0.00010 0.00049 56 4YY 0.00003 -0.00054 -0.00003 0.00001 -0.00003 57 4ZZ -0.00054 0.00062 -0.00008 0.00020 -0.00035 58 4XY 0.00003 0.00008 0.00021 -0.00050 -0.00003 59 4XZ 0.00001 0.00020 0.00050 0.00009 -0.00012 60 4YZ 0.00003 0.00035 -0.00003 0.00012 0.00057 61 5 H 1S 0.00012 -0.00267 -0.00111 -0.00334 0.00062 62 2S 0.00029 -0.00520 -0.00209 -0.00630 0.00082 63 3PX 0.00007 -0.00013 -0.00008 -0.00007 -0.00003 64 3PY 0.00002 -0.00014 -0.00010 -0.00010 -0.00005 65 3PZ 0.00002 -0.00002 -0.00004 0.00002 -0.00003 66 6 H 1S 0.00049 0.00059 -0.00063 0.00160 -0.00104 67 2S 0.00078 0.00184 -0.00128 0.00446 -0.00165 68 3PX 0.00003 -0.00005 -0.00006 0.00000 -0.00001 69 3PY 0.00003 -0.00001 -0.00014 0.00010 -0.00005 70 3PZ 0.00005 -0.00003 -0.00008 -0.00003 -0.00002 71 7 O 1S -0.00090 -0.00053 0.00006 0.00013 -0.00020 72 2S 0.00122 0.00128 -0.00022 -0.00044 0.00037 73 2PX -0.00181 -0.00163 -0.00727 0.00065 -0.00297 74 2PY -0.00260 -0.00111 -0.00352 0.00073 -0.00128 75 2PZ -0.00121 0.00181 -0.00153 0.00264 -0.00137 76 3S 0.00277 0.00301 -0.00152 -0.00062 0.00037 77 3PX -0.00049 -0.00116 -0.00458 0.00102 -0.00159 78 3PY -0.00183 -0.00124 -0.00202 0.00033 -0.00085 79 3PZ -0.00036 0.00149 -0.00040 0.00181 -0.00127 80 4XX 0.00016 0.00002 -0.00013 0.00005 0.00006 81 4YY -0.00010 0.00000 0.00046 0.00006 0.00015 82 4ZZ -0.00024 -0.00003 -0.00016 -0.00015 -0.00024 83 4XY 0.00054 -0.00025 0.00033 -0.00002 0.00013 84 4XZ 0.00020 -0.00014 -0.00003 -0.00008 -0.00025 85 4YZ 0.00020 -0.00024 0.00006 -0.00011 0.00001 86 8 H 1S 0.00117 0.00063 0.00022 0.00035 -0.00741 87 2S -0.00248 0.00183 0.00116 0.00079 -0.00695 88 3PX 0.00007 -0.00001 0.00010 -0.00005 -0.00007 89 3PY -0.00034 0.00010 -0.00004 -0.00001 0.00013 90 3PZ 0.00020 -0.00007 -0.00003 -0.00002 -0.00018 91 9 H 1S -0.00657 0.01075 0.00165 0.00269 0.00823 92 2S -0.00515 0.01351 0.00097 0.00469 0.00776 93 3PX -0.00006 -0.00006 -0.00016 0.00022 0.00004 94 3PY 0.00018 0.00001 0.00001 0.00008 0.00010 95 3PZ -0.00041 0.00010 0.00005 0.00001 0.00022 96 10 C 1S 0.00014 -0.00238 0.00024 0.00033 -0.00036 97 2S -0.00100 0.00391 -0.00073 -0.00129 0.00098 98 2PX -0.00259 0.00333 0.00133 -0.00176 -0.00079 99 2PY 0.00162 -0.00382 0.00138 0.00189 -0.00073 100 2PZ 0.00340 -0.00915 0.00224 0.00382 -0.00129 101 3S -0.00313 0.00654 -0.00012 0.00259 0.00120 102 3PX -0.00150 0.00314 0.00057 -0.00011 -0.00055 103 3PY -0.00019 -0.00246 0.00095 0.00057 -0.00126 104 3PZ 0.00196 -0.00504 0.00035 -0.00081 -0.00087 105 4XX 0.00006 -0.00016 -0.00003 0.00013 -0.00001 106 4YY 0.00029 -0.00017 0.00015 0.00014 -0.00006 107 4ZZ -0.00034 -0.00002 0.00005 -0.00049 -0.00001 108 4XY -0.00005 0.00019 -0.00008 0.00009 0.00011 109 4XZ 0.00004 0.00007 -0.00014 0.00021 0.00014 110 4YZ 0.00008 0.00029 0.00003 -0.00011 -0.00003 111 11 C 1S -0.00018 -0.00012 -0.00030 -0.00041 0.00006 112 2S 0.00039 0.00004 0.00070 0.00079 -0.00067 113 2PX -0.00219 0.00416 -0.00098 0.00047 0.00187 114 2PY -0.00162 0.00132 -0.00050 -0.00145 -0.00037 115 2PZ 0.00109 -0.00118 -0.00056 -0.00021 0.00075 116 3S 0.00088 0.00118 0.00109 0.00139 -0.00117 117 3PX -0.00161 0.00282 -0.00050 0.00048 0.00113 118 3PY -0.00167 0.00003 0.00015 -0.00080 -0.00090 119 3PZ 0.00095 -0.00152 -0.00005 -0.00049 0.00064 120 4XX 0.00003 -0.00007 0.00002 -0.00002 0.00000 121 4YY -0.00003 0.00007 0.00003 -0.00005 -0.00004 122 4ZZ -0.00004 0.00003 -0.00016 -0.00005 0.00014 123 4XY 0.00009 -0.00013 -0.00010 0.00009 0.00007 124 4XZ -0.00005 0.00004 0.00009 0.00001 -0.00015 125 4YZ -0.00012 0.00033 -0.00019 -0.00017 0.00015 126 12 C 1S -0.00039 -0.00028 0.00082 -0.00024 -0.00106 127 2S 0.00045 0.00059 -0.00165 0.00100 0.00191 128 2PX 0.00072 -0.00056 -0.00457 0.00075 0.00498 129 2PY -0.00087 -0.00005 0.00349 -0.00078 -0.00276 130 2PZ -0.00079 -0.00053 0.00379 -0.00060 -0.00359 131 3S -0.00057 -0.00015 -0.00172 -0.00098 0.00422 132 3PX -0.00080 0.00080 -0.00205 0.00078 0.00282 133 3PY 0.00003 0.00139 0.00181 0.00159 -0.00187 134 3PZ 0.00120 -0.00058 0.00149 -0.00003 -0.00195 135 4XX 0.00007 0.00011 -0.00002 0.00011 0.00022 136 4YY 0.00014 -0.00016 0.00017 -0.00010 -0.00012 137 4ZZ -0.00007 0.00008 0.00002 0.00010 -0.00022 138 4XY -0.00031 0.00019 0.00013 0.00010 -0.00019 139 4XZ -0.00023 0.00021 0.00016 0.00002 -0.00001 140 4YZ 0.00026 -0.00015 -0.00014 -0.00006 0.00009 141 13 C 1S -0.00003 -0.00030 0.00013 -0.00046 0.00014 142 2S 0.00018 0.00076 0.00011 0.00064 -0.00013 143 2PX -0.00070 0.00083 0.00036 0.00090 -0.00047 144 2PY -0.00148 0.00035 0.00029 -0.00093 0.00104 145 2PZ 0.00022 0.00104 -0.00022 0.00030 0.00013 146 3S 0.00044 0.00186 0.00057 0.00296 -0.00050 147 3PX -0.00084 0.00093 0.00031 0.00103 -0.00051 148 3PY -0.00124 0.00056 0.00004 -0.00090 0.00089 149 3PZ -0.00030 0.00058 0.00053 0.00014 -0.00031 150 4XX 0.00003 0.00007 -0.00019 -0.00001 0.00020 151 4YY -0.00001 -0.00005 0.00005 0.00002 -0.00007 152 4ZZ -0.00004 -0.00003 0.00012 -0.00003 -0.00009 153 4XY 0.00007 0.00014 0.00012 -0.00007 -0.00009 154 4XZ -0.00005 0.00002 0.00007 0.00004 -0.00006 155 4YZ 0.00008 0.00005 0.00004 0.00002 -0.00006 156 14 C 1S 0.00029 0.00035 0.00038 -0.00082 0.00011 157 2S -0.00124 -0.00136 -0.00073 0.00172 -0.00006 158 2PX -0.00290 -0.00401 -0.00145 0.00269 0.00095 159 2PY 0.00102 0.00079 0.00018 -0.00048 -0.00099 160 2PZ -0.00077 -0.00064 -0.00007 -0.00049 0.00074 161 3S -0.00047 0.00070 -0.00211 0.00455 -0.00083 162 3PX -0.00043 -0.00064 -0.00118 0.00282 0.00046 163 3PY 0.00004 0.00060 0.00079 -0.00137 -0.00009 164 3PZ -0.00057 0.00108 -0.00062 0.00201 0.00051 165 4XX -0.00025 -0.00016 0.00023 -0.00050 -0.00004 166 4YY 0.00024 0.00000 0.00007 0.00017 -0.00010 167 4ZZ -0.00001 0.00027 -0.00013 0.00018 0.00009 168 4XY -0.00008 0.00017 -0.00007 -0.00009 0.00005 169 4XZ -0.00010 0.00000 -0.00014 0.00012 0.00003 170 4YZ -0.00010 0.00005 -0.00005 -0.00003 0.00004 171 15 C 1S 0.00109 0.00016 -0.00292 0.00506 0.00205 172 2S -0.00315 -0.00079 0.00528 -0.00922 -0.00363 173 2PX -0.00391 0.00029 0.00534 -0.01126 -0.00437 174 2PY -0.01035 0.00122 -0.00453 -0.00588 0.00364 175 2PZ 0.00299 0.01106 -0.00503 0.00347 0.00211 176 3S -0.00373 -0.00678 0.00469 -0.01627 -0.00399 177 3PX -0.00113 0.00049 0.00150 -0.00475 -0.00290 178 3PY -0.00324 -0.00240 -0.00286 -0.00589 0.00122 179 3PZ 0.00257 0.00507 -0.00313 0.00299 0.00045 180 4XX -0.00047 -0.00027 -0.00022 0.00046 -0.00010 181 4YY 0.00084 -0.00029 0.00012 0.00027 -0.00014 182 4ZZ -0.00033 0.00063 -0.00016 0.00003 0.00041 183 4XY 0.00008 -0.00022 0.00013 -0.00040 -0.00013 184 4XZ 0.00018 0.00012 -0.00019 0.00037 0.00000 185 4YZ -0.00014 0.00056 -0.00015 0.00015 0.00010 186 16 H 1S 0.00042 -0.00055 0.00165 -0.00046 -0.00112 187 2S 0.00132 -0.00204 0.00151 -0.00152 -0.00150 188 3PX -0.00003 0.00000 -0.00008 0.00003 0.00009 189 3PY 0.00000 0.00001 -0.00001 0.00001 0.00000 190 3PZ 0.00001 -0.00003 0.00006 -0.00002 -0.00007 191 17 H 1S -0.00026 0.00092 -0.00083 -0.00054 0.00063 192 2S -0.00062 0.00189 -0.00165 -0.00079 0.00144 193 3PX -0.00006 0.00011 -0.00002 0.00002 0.00004 194 3PY -0.00003 0.00005 -0.00001 -0.00004 0.00000 195 3PZ 0.00000 -0.00003 -0.00001 0.00000 0.00001 196 18 H 1S 0.00003 -0.00217 0.00048 0.00040 -0.00014 197 2S -0.00053 -0.00320 0.00085 0.00034 -0.00062 198 3PX -0.00007 0.00008 0.00003 -0.00006 -0.00001 199 3PY 0.00004 -0.00011 0.00004 0.00006 -0.00001 200 3PZ 0.00001 -0.00009 0.00003 0.00000 -0.00001 201 19 H 1S 0.00676 -0.00184 0.00475 -0.00005 -0.00381 202 2S 0.00859 -0.00264 0.00217 0.00120 -0.00291 203 3PX -0.00012 0.00004 0.00008 -0.00019 -0.00007 204 3PY 0.00011 -0.00004 0.00022 -0.00019 -0.00019 205 3PZ 0.00005 0.00018 -0.00008 0.00004 0.00006 206 20 H 1S 0.00016 0.00095 0.00081 -0.00168 -0.00014 207 2S 0.00028 0.00033 0.00149 -0.00353 -0.00013 208 3PX -0.00001 -0.00004 -0.00003 0.00005 0.00002 209 3PY 0.00003 0.00001 0.00001 -0.00005 -0.00003 210 3PZ -0.00001 -0.00006 -0.00001 0.00004 0.00002 211 21 H 1S -0.00026 0.00072 -0.00074 0.00138 0.00008 212 2S -0.00023 0.00262 -0.00091 0.00188 0.00074 213 3PX -0.00007 -0.00004 -0.00001 0.00010 0.00004 214 3PY 0.00003 0.00002 -0.00002 0.00004 -0.00003 215 3PZ -0.00002 -0.00004 -0.00001 0.00004 -0.00001 216 22 H 1S 0.00012 0.00015 -0.00073 -0.00008 0.00086 217 2S 0.00007 -0.00043 -0.00150 -0.00016 0.00121 218 3PX 0.00000 0.00002 0.00001 0.00001 -0.00001 219 3PY -0.00004 -0.00001 0.00001 0.00001 0.00000 220 3PZ 0.00002 0.00001 0.00001 0.00001 -0.00002 221 23 H 1S -0.00055 -0.00045 0.00043 -0.00019 -0.00012 222 2S -0.00093 -0.00082 0.00080 -0.00034 -0.00065 223 3PX -0.00001 0.00004 0.00002 0.00001 -0.00004 224 3PY -0.00003 -0.00001 -0.00001 -0.00001 0.00002 225 3PZ -0.00002 0.00000 0.00000 0.00000 0.00002 16 17 18 19 20 16 2 O 1S 2.07586 17 2S -0.17673 0.49615 18 2PX -0.01625 0.03477 0.59318 19 2PY 0.03748 -0.06906 -0.02540 0.66288 20 2PZ 0.00292 -0.01154 -0.11858 -0.05623 0.77328 21 3S -0.25130 0.60230 0.07352 -0.21182 0.00890 22 3PX -0.00927 0.01911 0.35750 -0.03215 -0.14026 23 3PY 0.02487 -0.04625 -0.03935 0.42950 -0.05647 24 3PZ 0.00250 -0.01013 -0.12076 -0.05869 0.52754 25 4XX -0.01626 -0.00082 -0.01628 -0.00423 0.00198 26 4YY -0.01230 -0.00910 0.00299 0.03885 -0.00558 27 4ZZ -0.01212 -0.00955 0.00386 -0.00538 0.00113 28 4XY -0.00181 0.00395 0.02432 -0.01044 -0.00321 29 4XZ -0.00333 0.00707 0.00235 0.00110 -0.01157 30 4YZ -0.00121 0.00236 -0.00389 0.00113 0.02948 31 3 C 1S 0.00406 -0.00724 -0.02530 -0.06070 -0.02392 32 2S -0.00277 0.00345 0.05011 0.13488 0.05079 33 2PX 0.01759 -0.04221 -0.05388 -0.15194 -0.05357 34 2PY 0.02910 -0.06841 -0.12844 -0.21850 -0.13419 35 2PZ 0.01418 -0.03403 -0.05216 -0.13383 -0.04747 36 3S 0.02942 -0.07464 0.02991 0.09308 0.02217 37 3PX -0.00369 0.00841 -0.00914 -0.04992 -0.04000 38 3PY 0.00251 -0.00167 -0.04622 -0.00531 -0.07179 39 3PZ -0.00158 0.00378 -0.04278 -0.04331 0.03980 40 4XX 0.00303 -0.00618 -0.02173 0.00096 0.00825 41 4YY -0.00623 0.01477 0.01452 -0.00460 0.01715 42 4ZZ 0.00256 -0.00481 0.00313 -0.00171 -0.02900 43 4XY -0.00424 0.00988 -0.00485 0.02079 0.01785 44 4XZ -0.00190 0.00445 0.00172 0.01303 -0.00495 45 4YZ -0.00480 0.01138 0.01679 0.02116 -0.01331 46 4 C 1S -0.00086 0.00399 -0.00418 0.02074 -0.00234 47 2S 0.00437 -0.01109 0.01018 -0.04530 0.00460 48 2PX 0.00807 -0.02044 -0.00844 -0.03014 -0.00613 49 2PY -0.00031 0.01165 -0.04920 0.07079 -0.02815 50 2PZ 0.00446 -0.00792 -0.00146 -0.01070 -0.00631 51 3S -0.02140 0.04397 0.01268 -0.12759 0.02031 52 3PX 0.00270 -0.00380 -0.01730 0.02036 -0.01253 53 3PY 0.00767 -0.01217 -0.03328 0.08749 -0.01692 54 3PZ -0.00144 0.00499 -0.01823 0.00809 0.00721 55 4XX 0.00012 -0.00021 0.00092 -0.00258 -0.00044 56 4YY -0.00090 0.00122 -0.00182 0.00260 -0.00121 57 4ZZ -0.00053 0.00128 -0.00163 0.00111 0.00182 58 4XY -0.00006 0.00022 0.00727 -0.00352 0.00153 59 4XZ 0.00013 -0.00044 0.00065 -0.00073 0.00264 60 4YZ 0.00020 -0.00037 0.00297 -0.00128 0.00137 61 5 H 1S 0.00759 -0.01802 0.01315 -0.01124 -0.08015 62 2S 0.00147 -0.00357 0.04873 -0.02975 -0.16548 63 3PX 0.00038 -0.00086 -0.00053 -0.00173 -0.00193 64 3PY 0.00015 -0.00029 -0.00013 -0.00248 -0.00436 65 3PZ 0.00060 -0.00087 -0.00135 -0.00184 -0.00085 66 6 H 1S 0.01144 -0.02763 -0.05216 -0.01396 0.03304 67 2S 0.00773 -0.01921 -0.08980 -0.03545 0.07923 68 3PX 0.00062 -0.00092 -0.00134 -0.00215 -0.00139 69 3PY 0.00042 -0.00085 -0.00318 -0.00289 0.00076 70 3PZ 0.00034 -0.00086 -0.00086 -0.00181 -0.00062 71 7 O 1S 0.00083 -0.00139 -0.00626 0.01208 -0.00842 72 2S -0.00139 0.00296 0.01167 -0.03132 0.01715 73 2PX -0.00626 0.01167 -0.02504 0.00002 0.01251 74 2PY -0.01208 0.03132 -0.00002 0.13301 -0.01062 75 2PZ -0.00842 0.01716 0.01251 0.01063 -0.00721 76 3S -0.01267 0.02611 0.04750 -0.06394 0.06578 77 3PX -0.00841 0.01775 -0.02238 -0.00331 0.02828 78 3PY -0.00541 0.01440 0.00213 0.10309 -0.01792 79 3PZ -0.00931 0.01947 0.01706 0.00613 0.00039 80 4XX 0.00053 -0.00093 -0.00320 -0.00348 0.00037 81 4YY 0.00031 -0.00113 0.00022 0.00286 0.00128 82 4ZZ -0.00033 0.00087 -0.00027 -0.00098 -0.00470 83 4XY 0.00084 -0.00200 0.00089 -0.00380 -0.00074 84 4XZ 0.00011 -0.00047 -0.00103 -0.00268 -0.00111 85 4YZ 0.00053 -0.00112 -0.00024 -0.00042 -0.00152 86 8 H 1S -0.00239 0.00618 -0.01369 0.01132 -0.00119 87 2S -0.00222 0.00646 -0.02536 0.03132 0.00417 88 3PX 0.00018 -0.00059 0.00023 -0.00130 -0.00018 89 3PY -0.00008 0.00037 -0.00117 0.00143 -0.00177 90 3PZ 0.00007 -0.00005 -0.00037 0.00024 -0.00062 91 9 H 1S 0.01209 -0.02773 0.00129 0.00821 0.06383 92 2S 0.01199 -0.02625 -0.00432 0.00516 0.12020 93 3PX -0.00073 0.00162 -0.00347 0.00130 -0.00252 94 3PY -0.00009 -0.00011 0.00075 -0.00058 0.00160 95 3PZ -0.00032 0.00035 -0.00223 0.00095 -0.00126 96 10 C 1S -0.00043 0.00172 -0.00259 0.00114 -0.00135 97 2S 0.00167 -0.00296 0.01447 -0.00228 -0.01336 98 2PX 0.00323 -0.00687 0.01831 -0.00156 -0.01338 99 2PY -0.00085 0.00392 -0.00374 -0.00306 0.00260 100 2PZ -0.00295 0.00299 -0.01359 0.00368 -0.00013 101 3S 0.00568 -0.01135 -0.03228 0.01742 0.07633 102 3PX 0.00079 -0.00189 0.00261 -0.00760 0.01261 103 3PY -0.00035 0.00142 -0.01170 0.00785 0.01126 104 3PZ -0.00462 0.00846 0.01610 -0.00987 -0.04198 105 4XX -0.00009 0.00023 -0.00147 -0.00004 0.00062 106 4YY 0.00022 -0.00036 0.00078 0.00078 -0.00134 107 4ZZ 0.00046 -0.00098 0.00186 0.00137 -0.00293 108 4XY -0.00005 0.00005 -0.00033 -0.00048 0.00013 109 4XZ -0.00027 0.00046 -0.00095 -0.00081 0.00018 110 4YZ 0.00016 -0.00020 0.00027 -0.00019 0.00055 111 11 C 1S 0.00025 -0.00025 0.00097 -0.00067 -0.00120 112 2S -0.00021 0.00069 -0.00237 0.00097 0.00339 113 2PX 0.00126 -0.00192 -0.00017 -0.00636 -0.00125 114 2PY -0.00036 -0.00152 -0.00204 0.00424 0.00043 115 2PZ 0.00029 -0.00079 0.00255 -0.00430 0.00063 116 3S -0.00238 0.00712 0.00043 0.00346 -0.01999 117 3PX 0.00014 0.00026 0.00204 -0.00304 -0.00604 118 3PY 0.00005 -0.00086 -0.00595 0.01056 0.00550 119 3PZ 0.00241 -0.00622 0.00552 -0.00187 0.00570 120 4XX 0.00012 -0.00048 -0.00003 -0.00002 -0.00022 121 4YY -0.00002 -0.00006 0.00055 -0.00086 0.00020 122 4ZZ 0.00001 -0.00015 -0.00054 0.00047 -0.00058 123 4XY -0.00020 0.00045 -0.00117 0.00010 0.00095 124 4XZ -0.00007 0.00005 0.00006 0.00007 -0.00011 125 4YZ 0.00016 -0.00023 0.00075 -0.00016 -0.00045 126 12 C 1S -0.00016 -0.00046 0.00164 -0.00136 0.00267 127 2S -0.00075 0.00219 -0.00960 0.00468 -0.00131 128 2PX -0.00111 0.00639 -0.01378 0.00631 -0.00296 129 2PY 0.00077 -0.00349 0.00918 -0.00950 0.00733 130 2PZ -0.00067 -0.00177 0.00697 -0.00636 0.00659 131 3S 0.00832 -0.01717 0.00617 0.00378 -0.02230 132 3PX 0.00074 0.00025 -0.00563 0.01381 -0.00138 133 3PY -0.00190 0.00320 -0.01318 -0.00666 0.02083 134 3PZ -0.00159 0.00014 0.01042 -0.01567 0.01863 135 4XX 0.00030 -0.00063 -0.00119 0.00019 -0.00015 136 4YY 0.00006 -0.00043 0.00166 -0.00206 0.00135 137 4ZZ -0.00014 0.00037 -0.00149 0.00152 0.00080 138 4XY -0.00010 0.00027 -0.00165 0.00193 -0.00013 139 4XZ 0.00006 -0.00032 0.00029 -0.00087 0.00048 140 4YZ -0.00005 0.00002 0.00120 -0.00107 0.00012 141 13 C 1S -0.00033 0.00062 0.00267 -0.00190 -0.00015 142 2S 0.00117 -0.00249 -0.00447 0.00032 -0.00054 143 2PX 0.00103 -0.00315 -0.00734 0.00352 -0.00130 144 2PY -0.00030 0.00130 0.00271 -0.00288 -0.00246 145 2PZ 0.00000 -0.00124 -0.00233 0.00254 0.00146 146 3S -0.00100 0.00293 -0.01754 0.02023 0.00785 147 3PX -0.00044 0.00128 -0.00707 0.01416 0.00178 148 3PY 0.00070 -0.00210 0.00580 -0.01042 0.00244 149 3PZ 0.00112 -0.00314 0.00013 0.00845 -0.00420 150 4XX -0.00007 0.00021 0.00013 -0.00004 0.00021 151 4YY -0.00001 -0.00004 -0.00033 -0.00031 -0.00026 152 4ZZ 0.00000 0.00002 -0.00025 -0.00035 0.00027 153 4XY 0.00030 -0.00069 0.00149 -0.00007 -0.00026 154 4XZ 0.00003 -0.00011 -0.00043 0.00039 -0.00030 155 4YZ -0.00001 -0.00013 0.00053 -0.00024 0.00009 156 14 C 1S 0.00129 -0.00382 0.01009 0.00159 -0.00122 157 2S -0.00287 0.00666 -0.02415 0.00582 -0.00314 158 2PX -0.00823 0.01585 -0.04934 0.00135 0.01042 159 2PY 0.00224 -0.00551 0.01261 0.00154 -0.00194 160 2PZ -0.00009 0.00267 -0.01097 -0.00252 0.01365 161 3S -0.00651 0.00834 -0.05408 -0.05099 0.06832 162 3PX -0.00389 0.00431 -0.03230 -0.02420 0.04178 163 3PY 0.00445 -0.01008 0.01903 0.00276 -0.00407 164 3PZ -0.00115 0.00376 -0.03149 -0.00641 0.04258 165 4XX 0.00037 -0.00056 0.00340 0.00053 -0.00049 166 4YY 0.00018 -0.00016 -0.00098 0.00082 0.00021 167 4ZZ 0.00007 0.00015 -0.00193 0.00091 0.00071 168 4XY 0.00028 -0.00049 0.00124 0.00007 -0.00056 169 4XZ -0.00032 0.00058 -0.00297 -0.00018 0.00064 170 4YZ 0.00008 -0.00024 0.00033 0.00058 -0.00102 171 15 C 1S -0.00203 0.00427 -0.01806 -0.00520 0.01902 172 2S 0.00600 -0.01149 0.03224 0.01370 -0.02590 173 2PX 0.01217 -0.02544 0.07281 0.01464 -0.05292 174 2PY -0.00123 0.00319 0.01173 -0.00479 -0.02022 175 2PZ 0.00024 0.00114 -0.02073 -0.01144 0.02754 176 3S -0.00356 0.01163 0.12252 0.03823 -0.22532 177 3PX -0.00287 0.00450 0.04087 -0.02371 -0.01836 178 3PY -0.00925 0.02001 0.04751 -0.02464 -0.09144 179 3PZ -0.00386 0.00657 -0.02487 -0.03398 0.05762 180 4XX -0.00109 0.00244 -0.01081 0.00117 0.00245 181 4YY 0.00002 0.00009 0.00220 0.00040 -0.00011 182 4ZZ 0.00021 -0.00042 0.00233 0.00006 0.00077 183 4XY 0.00011 -0.00043 0.00300 0.00024 -0.00205 184 4XZ -0.00024 0.00061 -0.00161 -0.00015 0.00148 185 4YZ 0.00018 -0.00013 -0.00172 0.00043 0.00045 186 16 H 1S 0.00018 -0.00185 0.00885 -0.01097 0.00495 187 2S -0.00117 0.00078 0.02438 -0.01375 -0.00318 188 3PX -0.00005 0.00023 -0.00066 0.00076 -0.00023 189 3PY 0.00005 -0.00012 -0.00019 -0.00008 0.00033 190 3PZ -0.00001 0.00000 0.00019 -0.00019 -0.00004 191 17 H 1S 0.00010 -0.00051 0.00027 -0.00077 0.00075 192 2S -0.00016 0.00057 0.00144 -0.00302 -0.00471 193 3PX 0.00003 -0.00007 -0.00016 -0.00018 0.00007 194 3PY 0.00003 -0.00012 0.00023 -0.00003 -0.00014 195 3PZ 0.00000 0.00002 0.00002 0.00008 -0.00022 196 18 H 1S -0.00064 -0.00078 0.00037 0.00415 -0.00894 197 2S -0.00017 -0.00133 -0.00594 0.01009 -0.00431 198 3PX 0.00010 -0.00020 0.00073 -0.00004 -0.00101 199 3PY -0.00003 0.00005 -0.00022 -0.00004 0.00002 200 3PZ 0.00005 -0.00006 -0.00008 0.00008 0.00008 201 19 H 1S 0.00231 -0.00499 0.01554 0.00553 -0.00456 202 2S -0.00522 0.01005 0.02082 -0.02927 -0.00269 203 3PX 0.00032 -0.00042 0.00082 -0.00004 -0.00082 204 3PY -0.00001 -0.00002 0.00081 -0.00037 -0.00047 205 3PZ 0.00010 -0.00015 -0.00008 0.00029 0.00009 206 20 H 1S 0.00320 -0.00502 0.01945 -0.00087 -0.00420 207 2S 0.00434 -0.00839 0.04424 -0.00373 -0.01501 208 3PX -0.00009 0.00021 -0.00069 -0.00005 -0.00011 209 3PY 0.00004 -0.00011 0.00068 -0.00009 -0.00028 210 3PZ -0.00009 0.00025 -0.00066 0.00023 0.00025 211 21 H 1S -0.00136 0.00184 -0.00854 0.00167 -0.00333 212 2S 0.00090 -0.00285 -0.01387 0.00304 0.01850 213 3PX -0.00014 0.00032 -0.00113 0.00045 0.00066 214 3PY -0.00008 0.00013 -0.00017 -0.00008 0.00017 215 3PZ -0.00005 0.00003 -0.00038 -0.00003 -0.00018 216 22 H 1S -0.00096 0.00247 -0.00084 -0.00070 0.00130 217 2S -0.00242 0.00597 -0.00076 0.00159 -0.00102 218 3PX 0.00000 -0.00002 -0.00008 -0.00002 -0.00001 219 3PY -0.00004 0.00011 -0.00026 -0.00001 -0.00009 220 3PZ 0.00002 -0.00011 -0.00002 -0.00020 0.00025 221 23 H 1S 0.00028 0.00039 -0.00091 -0.00076 -0.00082 222 2S 0.00007 0.00090 -0.00208 0.00412 -0.00123 223 3PX 0.00004 -0.00012 -0.00007 -0.00015 0.00021 224 3PY -0.00004 0.00011 -0.00015 0.00014 -0.00020 225 3PZ 0.00002 -0.00001 -0.00005 0.00009 -0.00011 21 22 23 24 25 21 3S 0.78414 22 3PX 0.04315 0.22554 23 3PY -0.13816 -0.03209 0.28142 24 3PZ 0.00705 -0.11854 -0.04982 0.36598 25 4XX -0.00213 -0.00931 -0.00179 0.00263 0.00112 26 4YY -0.01878 0.00099 0.02480 -0.00534 -0.00033 27 4ZZ -0.01074 0.00234 -0.00368 0.00063 -0.00001 28 4XY 0.00677 0.01443 -0.00746 -0.00351 -0.00043 29 4XZ 0.00732 0.00212 0.00101 -0.00776 0.00001 30 4YZ 0.00246 -0.00503 0.00003 0.01948 0.00002 31 3 C 1S 0.01893 -0.00649 -0.03675 -0.00824 0.00037 32 2S -0.05088 0.01421 0.08099 0.01882 -0.00145 33 2PX -0.03184 -0.03154 -0.08823 -0.01768 0.01095 34 2PY -0.03912 -0.05084 -0.13229 -0.07008 0.00302 35 2PZ -0.02435 -0.01458 -0.07986 -0.04170 -0.00036 36 3S -0.13257 0.00665 0.05731 0.00213 -0.00017 37 3PX 0.01535 -0.00312 -0.02836 -0.02193 0.00349 38 3PY 0.00543 -0.01843 0.00182 -0.04365 0.00085 39 3PZ 0.01230 -0.02372 -0.02523 0.02599 0.00069 40 4XX -0.00918 -0.01353 0.00135 0.00769 0.00101 41 4YY 0.02365 0.00781 -0.00386 0.01153 -0.00066 42 4ZZ -0.00744 0.00436 -0.00070 -0.02067 -0.00031 43 4XY 0.00799 -0.00599 0.01302 0.01135 0.00004 44 4XZ 0.00225 0.00107 0.00797 -0.00397 -0.00044 45 4YZ 0.01068 0.01051 0.01379 -0.01106 -0.00035 46 4 C 1S -0.00545 -0.00305 0.01403 -0.00278 0.00018 47 2S -0.00620 0.00908 -0.03379 0.00417 0.00021 48 2PX -0.04384 -0.00250 -0.02191 -0.00397 0.00103 49 2PY -0.02730 -0.03596 0.05745 -0.02409 0.00315 50 2PZ -0.03519 0.00234 -0.00867 -0.00866 0.00124 51 3S 0.08050 0.00914 -0.08755 0.01509 0.00021 52 3PX -0.02004 -0.01318 0.01178 -0.00921 0.00040 53 3PY -0.03970 -0.02289 0.06309 -0.01478 0.00190 54 3PZ -0.00566 -0.01049 0.00513 0.00313 0.00135 55 4XX -0.00363 0.00008 -0.00191 -0.00077 -0.00011 56 4YY 0.00277 -0.00049 0.00183 -0.00036 0.00016 57 4ZZ 0.00301 -0.00116 0.00124 0.00149 0.00002 58 4XY 0.00152 0.00458 -0.00202 0.00040 0.00013 59 4XZ -0.00062 0.00102 -0.00033 0.00181 0.00005 60 4YZ -0.00037 0.00159 -0.00085 0.00127 -0.00006 61 5 H 1S -0.03939 0.01665 -0.00641 -0.06916 -0.00241 62 2S -0.01378 0.04511 -0.01905 -0.12565 -0.00371 63 3PX -0.00101 -0.00025 -0.00091 -0.00122 0.00014 64 3PY 0.00025 0.00054 -0.00143 -0.00280 0.00001 65 3PZ 0.00018 -0.00063 -0.00106 0.00011 0.00011 66 6 H 1S -0.04726 -0.04123 -0.00549 0.03242 0.00739 67 2S -0.02339 -0.06344 -0.01894 0.06878 0.00759 68 3PX 0.00014 -0.00021 -0.00131 -0.00088 -0.00013 69 3PY -0.00051 -0.00188 -0.00181 0.00087 0.00006 70 3PZ -0.00115 -0.00043 -0.00106 -0.00053 0.00006 71 7 O 1S -0.01267 -0.00841 0.00541 -0.00931 0.00053 72 2S 0.02611 0.01775 -0.01440 0.01947 -0.00093 73 2PX 0.04749 -0.02238 -0.00213 0.01706 -0.00320 74 2PY 0.06393 0.00331 0.10309 -0.00612 0.00348 75 2PZ 0.06579 0.02828 0.01793 0.00039 0.00037 76 3S 0.08156 0.03947 -0.03376 0.05521 -0.00168 77 3PX 0.03947 -0.02088 -0.00468 0.02363 -0.00183 78 3PY 0.03375 0.00468 0.07747 -0.01143 0.00184 79 3PZ 0.05522 0.02363 0.01143 0.00431 0.00061 80 4XX -0.00168 -0.00183 -0.00184 0.00061 0.00046 81 4YY -0.00519 -0.00071 0.00064 0.00027 -0.00030 82 4ZZ 0.00144 0.00023 -0.00037 -0.00350 0.00003 83 4XY -0.00287 0.00125 -0.00290 -0.00079 -0.00009 84 4XZ -0.00046 -0.00059 -0.00167 -0.00064 0.00004 85 4YZ -0.00227 -0.00082 -0.00069 -0.00081 0.00003 86 8 H 1S 0.01776 -0.00902 0.01024 0.00080 0.00040 87 2S 0.01417 -0.01536 0.02425 0.00414 0.00096 88 3PX -0.00074 0.00019 -0.00090 -0.00012 0.00001 89 3PY -0.00070 -0.00066 0.00114 -0.00137 0.00007 90 3PZ -0.00014 -0.00020 0.00022 -0.00043 0.00003 91 9 H 1S -0.05663 -0.01018 0.00328 0.05236 0.00156 92 2S -0.05118 -0.01953 -0.00160 0.08987 0.00006 93 3PX 0.00147 -0.00194 0.00100 -0.00132 0.00003 94 3PY 0.00040 0.00035 -0.00059 0.00141 -0.00005 95 3PZ -0.00114 -0.00123 0.00080 -0.00053 0.00027 96 10 C 1S -0.00207 -0.00019 0.00050 -0.00191 0.00026 97 2S -0.00923 0.01049 -0.00336 -0.00749 -0.00033 98 2PX -0.02165 0.01293 -0.01071 -0.00740 0.00028 99 2PY -0.00392 0.00094 -0.00282 0.00209 0.00090 100 2PZ 0.02887 -0.01441 0.00873 -0.00269 0.00009 101 3S -0.01997 -0.02827 0.00856 0.05488 0.00031 102 3PX -0.00883 0.00032 -0.01211 0.01125 -0.00005 103 3PY 0.00076 -0.00700 0.00525 0.00676 0.00065 104 3PZ 0.01953 0.01302 -0.00377 -0.03074 -0.00015 105 4XX 0.00041 -0.00095 0.00004 0.00043 0.00000 106 4YY -0.00045 0.00056 0.00058 -0.00076 -0.00005 107 4ZZ -0.00114 0.00129 0.00099 -0.00252 0.00004 108 4XY -0.00017 -0.00039 -0.00082 0.00044 -0.00009 109 4XZ 0.00160 -0.00102 -0.00045 0.00050 -0.00016 110 4YZ -0.00164 0.00062 -0.00033 0.00057 -0.00001 111 11 C 1S -0.00225 0.00070 -0.00170 -0.00188 0.00032 112 2S 0.00158 -0.00247 0.00125 0.00356 0.00015 113 2PX -0.01342 -0.00207 -0.01475 0.00431 -0.00079 114 2PY 0.01043 -0.00465 0.00495 -0.00092 -0.00053 115 2PZ -0.00560 0.00463 -0.00300 -0.00044 -0.00014 116 3S 0.00438 0.00461 0.00473 -0.01080 0.00016 117 3PX -0.00449 0.00040 -0.00865 -0.00005 -0.00077 118 3PY 0.00370 -0.00546 0.00778 0.00249 0.00009 119 3PZ -0.00615 0.00230 -0.00168 0.00240 -0.00024 120 4XX -0.00049 0.00004 -0.00001 -0.00025 -0.00002 121 4YY -0.00035 0.00045 -0.00079 0.00022 -0.00001 122 4ZZ -0.00018 -0.00059 0.00040 -0.00048 0.00000 123 4XY 0.00097 -0.00084 0.00050 0.00056 0.00001 124 4XZ 0.00042 -0.00001 0.00019 0.00000 -0.00001 125 4YZ -0.00147 0.00076 -0.00034 -0.00028 -0.00001 126 12 C 1S 0.00396 0.00110 -0.00042 0.00211 0.00015 127 2S -0.00136 -0.00863 0.00367 0.00001 -0.00008 128 2PX -0.00104 -0.01213 0.00172 -0.00297 0.00005 129 2PY -0.00253 0.00936 -0.00968 0.00637 -0.00052 130 2PZ 0.01807 0.00215 -0.00314 0.00498 -0.00014 131 3S -0.03247 -0.00380 0.00006 -0.01714 -0.00142 132 3PX -0.00292 -0.00609 0.00920 0.00004 -0.00013 133 3PY 0.00385 -0.00578 -0.00473 0.01746 0.00049 134 3PZ 0.02088 0.00480 -0.00924 0.01353 -0.00008 135 4XX -0.00194 -0.00056 0.00020 -0.00007 0.00010 136 4YY 0.00009 0.00124 -0.00179 0.00097 -0.00007 137 4ZZ 0.00072 -0.00108 0.00128 0.00060 0.00002 138 4XY -0.00001 -0.00114 0.00166 -0.00003 0.00005 139 4XZ -0.00059 0.00025 -0.00089 0.00058 -0.00004 140 4YZ 0.00047 0.00081 -0.00085 0.00003 -0.00007 141 13 C 1S 0.00269 0.00169 -0.00094 -0.00066 -0.00001 142 2S -0.00899 -0.00211 -0.00031 0.00094 0.00002 143 2PX -0.00846 -0.00424 0.00503 0.00040 0.00007 144 2PY -0.00034 0.00450 -0.00109 -0.00290 0.00022 145 2PZ 0.00434 -0.00517 0.00165 0.00174 -0.00007 146 3S -0.00167 -0.01004 0.01431 0.01040 0.00041 147 3PX -0.00004 -0.00377 0.01142 0.00261 0.00022 148 3PY -0.00088 0.00448 -0.00723 0.00117 0.00006 149 3PZ -0.00153 -0.00025 0.00682 -0.00253 0.00027 150 4XX 0.00013 -0.00010 -0.00008 0.00010 0.00000 151 4YY 0.00010 -0.00025 -0.00036 -0.00008 -0.00002 152 4ZZ 0.00007 0.00005 -0.00005 0.00012 0.00005 153 4XY -0.00213 0.00144 -0.00011 -0.00014 0.00006 154 4XZ -0.00024 -0.00022 0.00047 -0.00017 0.00002 155 4YZ 0.00062 0.00014 -0.00021 0.00006 -0.00003 156 14 C 1S -0.00283 0.00607 0.00088 -0.00209 -0.00005 157 2S 0.01523 -0.01850 0.00457 -0.00061 -0.00056 158 2PX 0.05969 -0.04605 0.00509 0.00759 -0.00254 159 2PY -0.01153 0.00790 -0.00074 -0.00115 0.00016 160 2PZ -0.00929 -0.00370 -0.00226 0.01280 0.00052 161 3S 0.03362 -0.04295 -0.03456 0.05271 -0.00029 162 3PX 0.03127 -0.03055 -0.01458 0.03065 -0.00127 163 3PY -0.01580 0.01221 0.00063 -0.00431 -0.00014 164 3PZ -0.00072 -0.02180 -0.00440 0.03286 0.00073 165 4XX -0.00134 0.00243 0.00032 -0.00094 0.00012 166 4YY -0.00086 -0.00054 0.00045 0.00041 0.00000 167 4ZZ -0.00002 -0.00124 0.00066 0.00067 0.00000 168 4XY -0.00185 0.00120 -0.00005 -0.00044 0.00009 169 4XZ 0.00209 -0.00236 0.00004 0.00060 -0.00011 170 4YZ 0.00013 0.00000 0.00044 -0.00092 0.00000 171 15 C 1S 0.00673 -0.01281 -0.00438 0.01678 -0.00090 172 2S -0.02307 0.02558 0.00996 -0.02493 0.00131 173 2PX -0.07170 0.06334 0.00856 -0.04977 0.00601 174 2PY 0.00639 0.00738 -0.00385 -0.02178 0.00160 175 2PZ -0.01355 -0.01072 -0.01370 0.03073 -0.00215 176 3S -0.00213 0.09652 0.02772 -0.16870 -0.00111 177 3PX -0.00258 0.03153 -0.01578 -0.01810 0.00213 178 3PY 0.02677 0.03699 -0.01579 -0.06818 -0.00015 179 3PZ 0.01157 -0.01701 -0.02512 0.04708 -0.00034 180 4XX 0.00202 -0.00659 0.00122 0.00207 0.00043 181 4YY 0.00072 0.00146 0.00001 0.00017 -0.00025 182 4ZZ -0.00057 0.00092 -0.00013 0.00057 -0.00010 183 4XY -0.00129 0.00265 -0.00011 -0.00182 0.00016 184 4XZ 0.00248 -0.00172 -0.00047 0.00140 -0.00034 185 4YZ -0.00180 -0.00091 0.00016 0.00072 0.00000 186 16 H 1S 0.00017 0.00700 -0.01013 0.00450 -0.00064 187 2S 0.00970 0.01817 -0.01216 -0.00210 -0.00096 188 3PX -0.00006 -0.00048 0.00051 -0.00020 0.00002 189 3PY -0.00015 -0.00014 -0.00002 0.00019 0.00002 190 3PZ 0.00037 0.00009 -0.00013 -0.00002 -0.00001 191 17 H 1S -0.00185 0.00046 -0.00037 0.00045 -0.00023 192 2S -0.00412 0.00212 -0.00241 -0.00323 -0.00029 193 3PX -0.00037 -0.00019 -0.00039 0.00019 -0.00002 194 3PY 0.00003 0.00008 -0.00003 -0.00010 -0.00001 195 3PZ -0.00020 0.00007 0.00003 -0.00018 0.00001 196 18 H 1S 0.01398 -0.00380 0.00565 -0.00771 -0.00021 197 2S 0.01343 -0.00814 0.01008 -0.00577 0.00008 198 3PX -0.00060 0.00055 -0.00026 -0.00064 -0.00001 199 3PY 0.00029 -0.00019 0.00004 0.00000 0.00001 200 3PZ -0.00031 0.00003 0.00005 0.00000 0.00002 201 19 H 1S -0.00919 0.01276 0.00362 -0.00087 -0.00100 202 2S 0.01883 0.01591 -0.02030 0.00197 -0.00152 203 3PX -0.00140 0.00085 -0.00002 -0.00079 0.00013 204 3PY -0.00029 0.00071 -0.00020 -0.00036 0.00002 205 3PZ -0.00045 -0.00002 0.00007 0.00023 -0.00005 206 20 H 1S -0.02797 0.02038 -0.00223 -0.00277 0.00144 207 2S -0.03037 0.03675 -0.00375 -0.01321 0.00128 208 3PX 0.00020 -0.00039 0.00000 0.00005 -0.00001 209 3PY -0.00053 0.00057 -0.00011 -0.00020 0.00003 210 3PZ 0.00062 -0.00055 0.00021 0.00022 -0.00002 211 21 H 1S 0.01224 -0.00871 0.00200 -0.00312 -0.00049 212 2S 0.00224 -0.01312 0.00274 0.01268 -0.00022 213 3PX 0.00111 -0.00109 0.00037 0.00049 -0.00004 214 3PY 0.00035 -0.00018 -0.00006 0.00014 -0.00001 215 3PZ 0.00041 -0.00034 0.00002 -0.00015 -0.00002 216 22 H 1S 0.00678 -0.00220 -0.00178 0.00061 -0.00018 217 2S 0.01410 -0.00315 0.00035 -0.00193 -0.00048 218 3PX 0.00003 -0.00007 -0.00001 0.00000 0.00000 219 3PY 0.00024 -0.00015 0.00005 -0.00007 0.00000 220 3PZ -0.00003 -0.00006 -0.00010 0.00019 0.00000 221 23 H 1S -0.00504 0.00273 0.00008 -0.00083 0.00023 222 2S -0.00205 0.00209 0.00477 -0.00167 0.00051 223 3PX -0.00028 0.00000 -0.00007 0.00018 0.00001 224 3PY 0.00009 -0.00009 0.00010 -0.00016 0.00000 225 3PZ -0.00028 0.00007 0.00005 -0.00007 0.00000 26 27 28 29 30 26 4YY 0.00273 27 4ZZ -0.00011 0.00072 28 4XY -0.00040 0.00026 0.00150 29 4XZ -0.00001 -0.00002 0.00012 0.00053 30 4YZ -0.00001 0.00008 -0.00003 -0.00037 0.00134 31 3 C 1S -0.00677 0.00042 -0.00300 -0.00134 -0.00386 32 2S 0.01263 -0.00068 0.00558 0.00194 0.00720 33 2PX -0.01115 -0.00073 0.00390 0.00211 -0.00578 34 2PY -0.00894 0.00027 -0.00164 -0.00111 -0.00628 35 2PZ -0.00997 0.00784 -0.00336 0.00266 0.00260 36 3S 0.00916 0.00185 0.00417 0.00090 0.00469 37 3PX -0.00352 -0.00088 0.00153 0.00153 -0.00260 38 3PY -0.00009 -0.00112 -0.00179 0.00025 -0.00269 39 3PZ -0.00334 0.00150 -0.00196 0.00048 0.00309 40 4XX -0.00009 -0.00041 -0.00085 -0.00025 -0.00004 41 4YY -0.00039 -0.00028 0.00052 -0.00029 0.00058 42 4ZZ -0.00009 0.00055 -0.00016 0.00043 -0.00100 43 4XY 0.00070 -0.00022 -0.00052 0.00001 0.00078 44 4XZ 0.00099 -0.00027 -0.00023 0.00005 -0.00012 45 4YZ 0.00095 -0.00033 0.00033 0.00045 -0.00032 46 4 C 1S 0.00132 0.00048 0.00064 0.00010 0.00041 47 2S -0.00155 -0.00008 -0.00121 -0.00004 -0.00118 48 2PX -0.00085 -0.00029 -0.00107 0.00020 -0.00150 49 2PY 0.00336 0.00306 0.00628 -0.00026 0.00324 50 2PZ 0.00076 0.00121 -0.00048 0.00115 -0.00007 51 3S -0.00644 -0.00146 0.00010 -0.00029 -0.00066 52 3PX 0.00071 0.00024 -0.00156 0.00071 -0.00085 53 3PY 0.00409 0.00094 0.00087 0.00021 0.00135 54 3PZ 0.00070 -0.00050 -0.00102 0.00014 0.00045 55 4XX 0.00007 0.00027 0.00031 0.00003 0.00005 56 4YY -0.00010 -0.00024 -0.00054 0.00020 -0.00020 57 4ZZ 0.00000 -0.00003 0.00025 -0.00014 0.00024 58 4XY -0.00046 0.00016 0.00033 0.00003 0.00006 59 4XZ 0.00006 -0.00015 0.00002 -0.00008 0.00011 60 4YZ -0.00015 0.00024 0.00013 0.00025 0.00001 61 5 H 1S 0.00029 0.00496 0.00022 0.00317 0.00167 62 2S -0.00150 0.00513 0.00062 0.00365 -0.00310 63 3PX -0.00010 0.00000 0.00007 0.00007 -0.00009 64 3PY -0.00009 -0.00002 0.00003 0.00002 -0.00017 65 3PZ -0.00022 -0.00010 -0.00012 -0.00012 -0.00028 66 6 H 1S -0.00039 -0.00246 0.00276 0.00073 0.00004 67 2S -0.00296 -0.00281 -0.00006 -0.00071 0.00079 68 3PX -0.00024 0.00011 -0.00028 -0.00008 -0.00012 69 3PY -0.00014 0.00001 -0.00008 -0.00004 0.00001 70 3PZ -0.00011 0.00010 0.00002 0.00007 0.00005 71 7 O 1S 0.00031 -0.00033 -0.00084 0.00011 -0.00053 72 2S -0.00113 0.00087 0.00200 -0.00047 0.00112 73 2PX 0.00022 -0.00027 -0.00089 -0.00103 0.00024 74 2PY -0.00286 0.00098 -0.00380 0.00268 -0.00043 75 2PZ 0.00128 -0.00470 0.00074 -0.00111 0.00152 76 3S -0.00519 0.00144 0.00287 -0.00046 0.00227 77 3PX -0.00071 0.00023 -0.00125 -0.00059 0.00082 78 3PY -0.00064 0.00037 -0.00290 0.00167 -0.00069 79 3PZ 0.00027 -0.00350 0.00079 -0.00064 0.00081 80 4XX -0.00030 0.00003 0.00009 0.00004 -0.00003 81 4YY 0.00082 -0.00020 0.00009 -0.00013 0.00012 82 4ZZ -0.00020 0.00012 0.00002 0.00007 -0.00006 83 4XY -0.00009 -0.00002 -0.00025 -0.00005 -0.00014 84 4XZ -0.00013 0.00007 0.00005 0.00002 -0.00003 85 4YZ -0.00012 0.00006 -0.00014 0.00003 -0.00032 86 8 H 1S 0.00025 -0.00086 0.00112 -0.00133 0.00062 87 2S 0.00127 -0.00157 0.00064 -0.00182 0.00111 88 3PX -0.00006 0.00001 0.00001 -0.00001 -0.00003 89 3PY 0.00009 0.00004 0.00007 0.00002 0.00001 90 3PZ 0.00002 0.00001 0.00004 -0.00002 0.00000 91 9 H 1S -0.00053 0.00481 0.00176 0.00487 0.00252 92 2S -0.00016 0.00488 0.00205 0.00256 0.00477 93 3PX 0.00003 -0.00002 -0.00018 0.00011 -0.00010 94 3PY -0.00006 0.00002 -0.00010 0.00010 -0.00001 95 3PZ -0.00003 0.00007 -0.00005 0.00026 -0.00003 96 10 C 1S 0.00019 -0.00012 -0.00008 0.00010 -0.00005 97 2S 0.00027 0.00135 0.00069 0.00019 -0.00068 98 2PX -0.00121 0.00134 0.00053 -0.00159 -0.00100 99 2PY 0.00092 0.00010 -0.00031 -0.00003 -0.00003 100 2PZ -0.00065 -0.00303 -0.00102 -0.00035 0.00004 101 3S 0.00058 0.00117 -0.00117 -0.00086 0.00293 102 3PX -0.00131 0.00107 -0.00001 -0.00123 0.00001 103 3PY 0.00051 -0.00068 -0.00082 -0.00058 0.00046 104 3PZ -0.00051 -0.00122 0.00039 0.00032 -0.00162 105 4XX -0.00002 -0.00004 -0.00008 0.00002 0.00004 106 4YY 0.00009 0.00000 0.00001 0.00005 -0.00008 107 4ZZ 0.00005 -0.00006 0.00008 -0.00003 -0.00007 108 4XY -0.00006 0.00012 -0.00004 -0.00001 -0.00004 109 4XZ -0.00005 0.00006 -0.00003 0.00009 -0.00002 110 4YZ 0.00007 0.00010 0.00001 0.00002 -0.00001 111 11 C 1S 0.00000 0.00023 -0.00002 -0.00001 -0.00016 112 2S 0.00024 0.00013 0.00011 -0.00007 0.00005 113 2PX -0.00127 0.00240 -0.00009 -0.00082 -0.00063 114 2PY -0.00096 -0.00099 0.00008 -0.00014 0.00025 115 2PZ 0.00005 -0.00041 -0.00022 0.00011 -0.00011 116 3S 0.00092 -0.00002 0.00079 0.00048 -0.00055 117 3PX -0.00088 0.00148 -0.00010 -0.00040 -0.00067 118 3PY -0.00002 -0.00064 -0.00036 -0.00044 0.00038 119 3PZ -0.00014 0.00000 -0.00021 -0.00003 0.00004 120 4XX -0.00001 -0.00001 -0.00003 0.00000 0.00000 121 4YY -0.00002 0.00003 -0.00001 -0.00001 -0.00003 122 4ZZ -0.00001 0.00000 0.00003 0.00001 0.00001 123 4XY 0.00006 -0.00005 -0.00001 0.00007 0.00007 124 4XZ -0.00003 -0.00004 0.00000 0.00001 -0.00002 125 4YZ 0.00003 0.00013 0.00005 0.00003 -0.00001 126 12 C 1S -0.00024 -0.00046 -0.00035 -0.00011 -0.00007 127 2S 0.00024 0.00046 0.00034 0.00018 0.00037 128 2PX 0.00099 0.00205 0.00084 0.00052 0.00078 129 2PY -0.00035 -0.00097 -0.00085 -0.00036 -0.00051 130 2PZ -0.00114 -0.00160 -0.00068 -0.00043 -0.00037 131 3S 0.00065 0.00246 0.00104 0.00073 -0.00054 132 3PX 0.00069 0.00130 0.00056 0.00068 0.00033 133 3PY -0.00012 -0.00106 -0.00064 -0.00031 0.00045 134 3PZ -0.00175 -0.00116 -0.00027 -0.00038 0.00013 135 4XX 0.00004 0.00007 0.00002 0.00004 0.00002 136 4YY -0.00007 -0.00006 -0.00012 -0.00003 -0.00005 137 4ZZ 0.00006 -0.00002 0.00001 -0.00002 0.00008 138 4XY 0.00007 -0.00006 0.00003 0.00001 0.00004 139 4XZ -0.00009 0.00002 -0.00005 -0.00004 -0.00004 140 4YZ -0.00006 -0.00002 -0.00003 0.00000 -0.00003 141 13 C 1S -0.00007 -0.00006 0.00004 0.00004 0.00005 142 2S 0.00011 0.00019 -0.00004 -0.00009 -0.00012 143 2PX -0.00011 -0.00037 -0.00022 0.00005 -0.00017 144 2PY -0.00007 0.00038 0.00008 0.00006 0.00011 145 2PZ -0.00054 -0.00037 -0.00009 -0.00011 0.00005 146 3S 0.00029 -0.00016 -0.00092 0.00023 -0.00010 147 3PX 0.00025 -0.00051 -0.00045 0.00011 0.00001 148 3PY -0.00068 0.00034 0.00021 -0.00007 0.00006 149 3PZ 0.00019 -0.00044 0.00013 -0.00001 -0.00006 150 4XX -0.00001 0.00007 0.00006 0.00001 0.00005 151 4YY -0.00002 -0.00005 -0.00005 -0.00001 -0.00004 152 4ZZ 0.00001 -0.00003 0.00000 0.00000 0.00001 153 4XY 0.00003 0.00003 0.00007 -0.00002 -0.00002 154 4XZ 0.00001 -0.00004 -0.00002 0.00001 -0.00002 155 4YZ -0.00006 -0.00005 -0.00001 -0.00001 -0.00002 156 14 C 1S -0.00039 -0.00036 0.00038 0.00009 -0.00004 157 2S -0.00011 -0.00067 -0.00124 0.00000 -0.00015 158 2PX -0.00111 -0.00157 -0.00232 0.00045 0.00033 159 2PY 0.00015 -0.00014 0.00061 -0.00008 -0.00026 160 2PZ 0.00061 0.00100 -0.00020 0.00011 0.00067 161 3S -0.00382 -0.00060 -0.00174 -0.00138 0.00195 162 3PX -0.00198 -0.00047 -0.00104 -0.00035 0.00132 163 3PY 0.00051 0.00015 0.00080 0.00004 -0.00014 164 3PZ -0.00028 0.00051 -0.00079 -0.00013 0.00164 165 4XX 0.00006 0.00000 0.00017 -0.00006 0.00004 166 4YY 0.00006 0.00000 -0.00006 0.00000 -0.00003 167 4ZZ 0.00004 0.00002 -0.00009 0.00004 0.00002 168 4XY 0.00001 0.00003 0.00005 -0.00001 -0.00001 169 4XZ -0.00003 -0.00003 -0.00013 0.00002 0.00001 170 4YZ -0.00001 -0.00004 0.00002 -0.00001 -0.00002 171 15 C 1S -0.00069 0.00024 -0.00073 0.00014 0.00045 172 2S 0.00151 -0.00009 0.00168 -0.00079 -0.00054 173 2PX 0.00104 -0.00080 0.00404 -0.00182 -0.00087 174 2PY -0.00132 -0.00033 0.00085 -0.00029 0.00040 175 2PZ -0.00003 0.00308 -0.00120 0.00058 -0.00003 176 3S 0.00396 -0.00058 0.00498 0.00137 -0.00752 177 3PX -0.00136 -0.00050 0.00297 -0.00103 -0.00027 178 3PY -0.00139 -0.00002 0.00222 0.00097 -0.00290 179 3PZ -0.00224 0.00103 -0.00115 -0.00018 0.00132 180 4XX -0.00008 -0.00022 -0.00041 -0.00004 0.00015 181 4YY 0.00012 -0.00003 -0.00009 -0.00001 -0.00011 182 4ZZ -0.00004 0.00017 0.00016 0.00015 0.00006 183 4XY 0.00000 -0.00008 -0.00001 -0.00007 -0.00011 184 4XZ -0.00004 0.00002 -0.00014 -0.00012 -0.00001 185 4YZ 0.00009 0.00018 0.00003 0.00002 0.00003 186 16 H 1S -0.00044 -0.00050 -0.00060 -0.00019 -0.00041 187 2S -0.00086 -0.00067 -0.00076 -0.00014 -0.00098 188 3PX 0.00005 0.00004 0.00001 0.00001 0.00002 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 190 3PZ -0.00002 -0.00004 -0.00002 -0.00001 -0.00002 191 17 H 1S -0.00018 -0.00006 0.00013 0.00005 0.00006 192 2S -0.00019 0.00037 0.00030 0.00029 -0.00003 193 3PX -0.00004 0.00007 -0.00001 -0.00002 -0.00001 194 3PY -0.00001 0.00001 0.00001 0.00000 -0.00001 195 3PZ 0.00002 0.00001 0.00000 0.00001 -0.00001 196 18 H 1S -0.00059 -0.00123 -0.00009 -0.00027 -0.00023 197 2S -0.00036 -0.00157 -0.00037 -0.00050 0.00015 198 3PX -0.00002 0.00004 0.00002 -0.00002 -0.00005 199 3PY -0.00001 -0.00003 -0.00001 -0.00001 0.00000 200 3PZ 0.00003 0.00000 0.00000 0.00001 0.00001 201 19 H 1S 0.00141 0.00012 0.00005 -0.00006 -0.00098 202 2S -0.00082 0.00013 0.00003 0.00023 -0.00125 203 3PX 0.00000 -0.00001 0.00008 -0.00003 0.00000 204 3PY 0.00002 0.00001 0.00005 -0.00001 -0.00003 205 3PZ 0.00003 0.00005 -0.00003 0.00002 -0.00002 206 20 H 1S 0.00064 0.00087 0.00098 -0.00027 0.00005 207 2S 0.00066 0.00085 0.00207 -0.00023 -0.00020 208 3PX 0.00001 0.00001 -0.00003 0.00001 0.00000 209 3PY 0.00001 0.00001 0.00004 -0.00001 -0.00001 210 3PZ 0.00001 -0.00001 -0.00003 0.00002 0.00001 211 21 H 1S -0.00053 -0.00060 -0.00051 0.00002 -0.00019 212 2S -0.00027 -0.00007 -0.00043 0.00011 0.00069 213 3PX -0.00001 -0.00003 -0.00005 0.00002 0.00002 214 3PY -0.00002 -0.00002 -0.00001 0.00000 0.00000 215 3PZ -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 216 22 H 1S -0.00014 0.00027 0.00003 -0.00003 0.00018 217 2S -0.00007 0.00021 0.00002 0.00010 0.00025 218 3PX -0.00001 -0.00001 -0.00001 0.00000 0.00000 219 3PY -0.00001 -0.00001 -0.00002 0.00000 -0.00001 220 3PZ -0.00002 -0.00002 0.00000 0.00000 0.00000 221 23 H 1S 0.00044 0.00027 0.00004 0.00004 0.00003 222 2S 0.00074 -0.00018 0.00012 0.00003 0.00019 223 3PX -0.00001 0.00000 0.00001 -0.00001 0.00001 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05006 32 2S -0.06692 0.34952 33 2PX -0.01316 0.02331 0.41422 34 2PY 0.00000 0.00000 0.00000 0.29621 35 2PZ -0.01292 0.02019 -0.04034 -0.00001 0.42294 36 3S -0.14174 0.24399 0.03648 0.00000 0.05449 37 3PX -0.00700 0.01732 0.13943 0.00000 -0.01021 38 3PY 0.00000 0.00000 0.00000 0.06632 0.00000 39 3PZ -0.01303 0.02487 -0.00786 0.00000 0.12855 40 4XX -0.01422 -0.00660 0.01671 0.00000 -0.01120 41 4YY -0.01303 -0.01029 -0.01655 0.00000 -0.01470 42 4ZZ -0.01379 -0.00827 -0.00572 0.00000 0.02093 43 4XY 0.00000 0.00000 0.00000 -0.02252 0.00000 44 4XZ -0.00060 0.00145 -0.01483 0.00000 -0.00737 45 4YZ 0.00000 0.00000 0.00000 -0.01924 0.00000 46 4 C 1S -0.00303 0.00505 -0.01154 0.00153 -0.00716 47 2S 0.00548 -0.01376 0.02995 -0.00539 0.01653 48 2PX 0.00834 -0.02042 0.03396 -0.04421 0.01984 49 2PY -0.01109 0.03421 -0.02082 -0.02463 -0.02042 50 2PZ 0.00409 -0.00977 0.01896 -0.02945 0.00277 51 3S 0.00751 -0.01050 0.04753 0.02179 0.02977 52 3PX 0.00551 -0.00855 0.01817 -0.04018 0.02034 53 3PY -0.00878 0.02043 -0.00577 -0.03157 -0.00447 54 3PZ 0.00212 0.00001 0.00919 -0.01268 -0.00587 55 4XX 0.00017 0.00007 -0.00380 -0.00215 -0.00136 56 4YY 0.00096 -0.00282 0.00395 -0.00184 0.00291 57 4ZZ -0.00126 0.00272 -0.00299 0.00484 -0.00263 58 4XY 0.00204 -0.00480 0.00582 -0.00866 0.00540 59 4XZ 0.00016 0.00010 -0.00230 0.00061 -0.00183 60 4YZ 0.00081 -0.00186 0.00276 -0.00381 0.00125 61 5 H 1S -0.06106 0.12586 -0.04857 -0.00001 0.27109 62 2S -0.01361 0.03718 -0.06084 -0.00001 0.24085 63 3PX -0.00118 0.00209 0.00600 0.00000 0.00128 64 3PY 0.00000 0.00000 0.00000 0.00393 0.00000 65 3PZ 0.00523 -0.01073 0.00146 0.00000 -0.00795 66 6 H 1S -0.06094 0.12823 0.26381 0.00000 -0.09006 67 2S -0.01759 0.04681 0.22546 0.00000 -0.10116 68 3PX 0.00515 -0.01036 -0.00753 0.00000 0.00367 69 3PY 0.00000 0.00000 0.00000 0.00343 0.00000 70 3PZ -0.00182 0.00353 0.00300 0.00000 0.00576 71 7 O 1S 0.00406 -0.00277 0.01759 -0.02910 0.01418 72 2S -0.00724 0.00345 -0.04221 0.06841 -0.03403 73 2PX -0.02530 0.05010 -0.05388 0.12844 -0.05215 74 2PY 0.06070 -0.13489 0.15194 -0.21852 0.13381 75 2PZ -0.02391 0.05078 -0.05356 0.13418 -0.04745 76 3S 0.01893 -0.05088 -0.03184 0.03912 -0.02435 77 3PX -0.00649 0.01421 -0.03154 0.05084 -0.01458 78 3PY 0.03675 -0.08099 0.08823 -0.13230 0.07985 79 3PZ -0.00824 0.01882 -0.01768 0.07008 -0.04169 80 4XX 0.00037 -0.00145 0.01095 -0.00302 -0.00036 81 4YY -0.00677 0.01264 -0.01115 0.00894 -0.00997 82 4ZZ 0.00042 -0.00068 -0.00073 -0.00027 0.00784 83 4XY 0.00300 -0.00558 -0.00390 -0.00164 0.00336 84 4XZ -0.00134 0.00194 0.00211 0.00111 0.00266 85 4YZ 0.00386 -0.00720 0.00578 -0.00628 -0.00260 86 8 H 1S -0.00554 0.01549 -0.01470 0.02687 -0.01261 87 2S -0.00665 0.01866 -0.02419 0.03117 -0.02832 88 3PX -0.00004 -0.00022 0.00080 -0.00034 0.00086 89 3PY -0.00013 0.00045 -0.00035 -0.00035 -0.00022 90 3PZ -0.00006 0.00037 -0.00004 0.00020 0.00000 91 9 H 1S -0.00554 0.01549 -0.01470 -0.02687 -0.01261 92 2S -0.00665 0.01866 -0.02419 -0.03117 -0.02832 93 3PX -0.00004 -0.00022 0.00080 0.00034 0.00086 94 3PY 0.00013 -0.00045 0.00035 -0.00035 0.00022 95 3PZ -0.00006 0.00037 -0.00004 -0.00020 0.00000 96 10 C 1S -0.00046 0.00060 -0.00009 0.00026 0.00260 97 2S 0.00096 -0.00253 0.00253 0.00102 -0.00601 98 2PX 0.00574 -0.01612 0.00870 -0.00264 -0.02268 99 2PY 0.00115 -0.00325 0.00359 0.00046 -0.00044 100 2PZ 0.00044 -0.00163 0.00355 0.00203 0.00045 101 3S 0.00055 0.00419 -0.01106 -0.01597 -0.01218 102 3PX 0.00460 -0.01230 0.00641 -0.00297 -0.01497 103 3PY -0.00049 -0.00001 0.00277 -0.00357 0.00058 104 3PZ 0.00046 -0.00367 0.00597 0.00943 0.00601 105 4XX -0.00037 0.00032 -0.00020 0.00005 0.00134 106 4YY 0.00002 -0.00025 0.00030 -0.00022 -0.00028 107 4ZZ -0.00012 0.00029 -0.00027 -0.00009 -0.00058 108 4XY 0.00027 -0.00083 0.00050 0.00018 -0.00073 109 4XZ 0.00016 -0.00031 0.00035 0.00044 0.00031 110 4YZ 0.00003 0.00004 -0.00001 -0.00022 0.00007 111 11 C 1S -0.00046 0.00060 -0.00009 -0.00026 0.00260 112 2S 0.00096 -0.00253 0.00253 -0.00101 -0.00601 113 2PX 0.00574 -0.01612 0.00870 0.00264 -0.02268 114 2PY -0.00115 0.00325 -0.00360 0.00046 0.00044 115 2PZ 0.00044 -0.00164 0.00355 -0.00203 0.00045 116 3S 0.00055 0.00419 -0.01106 0.01597 -0.01219 117 3PX 0.00460 -0.01230 0.00641 0.00297 -0.01497 118 3PY 0.00049 0.00001 -0.00277 -0.00357 -0.00058 119 3PZ 0.00046 -0.00367 0.00597 -0.00944 0.00601 120 4XX -0.00037 0.00032 -0.00020 -0.00005 0.00134 121 4YY 0.00002 -0.00025 0.00030 0.00022 -0.00028 122 4ZZ -0.00012 0.00029 -0.00027 0.00009 -0.00058 123 4XY -0.00027 0.00083 -0.00050 0.00018 0.00073 124 4XZ 0.00016 -0.00031 0.00035 -0.00044 0.00031 125 4YZ -0.00003 -0.00004 0.00001 -0.00022 -0.00007 126 12 C 1S 0.00089 -0.00190 0.00254 -0.00099 0.00197 127 2S -0.00192 0.00623 -0.00769 0.00390 -0.00541 128 2PX -0.00404 0.01145 -0.01072 0.01148 -0.01078 129 2PY 0.00057 -0.00285 0.00203 0.00481 0.00265 130 2PZ 0.00265 -0.00672 0.00828 -0.00140 0.00412 131 3S -0.00396 0.00443 -0.01472 -0.00766 0.00637 132 3PX -0.00068 0.00147 0.00116 -0.00264 -0.00754 133 3PY -0.00046 0.00441 -0.00331 0.01504 -0.01402 134 3PZ 0.00194 -0.00813 0.01928 -0.00319 0.00388 135 4XX 0.00009 -0.00012 0.00120 -0.00119 -0.00004 136 4YY 0.00026 -0.00071 0.00000 0.00061 0.00065 137 4ZZ -0.00025 0.00083 -0.00154 0.00068 -0.00043 138 4XY -0.00016 0.00058 -0.00049 -0.00054 -0.00010 139 4XZ 0.00029 -0.00107 0.00077 -0.00031 -0.00039 140 4YZ 0.00020 -0.00044 0.00007 0.00016 0.00036 141 13 C 1S -0.00053 0.00136 -0.00215 0.00305 0.00004 142 2S 0.00060 -0.00237 0.00362 -0.00441 -0.00049 143 2PX 0.00137 -0.00445 0.00610 -0.01111 0.00196 144 2PY 0.00131 -0.00187 0.00299 -0.00258 0.00150 145 2PZ 0.00032 -0.00037 0.00085 0.00011 -0.00367 146 3S 0.00438 -0.01077 0.02262 -0.01963 -0.00484 147 3PX 0.00213 -0.00412 0.00682 -0.01093 -0.00119 148 3PY 0.00155 -0.00423 0.00838 -0.00206 0.00029 149 3PZ -0.00047 0.00138 0.00184 0.00010 -0.00544 150 4XX -0.00016 0.00048 -0.00086 0.00070 -0.00077 151 4YY -0.00005 -0.00015 0.00029 0.00038 -0.00014 152 4ZZ -0.00012 0.00026 0.00007 0.00011 0.00026 153 4XY -0.00003 0.00002 0.00003 -0.00059 0.00005 154 4XZ 0.00012 -0.00019 0.00043 -0.00074 0.00041 155 4YZ 0.00006 -0.00025 0.00024 0.00000 0.00002 156 14 C 1S -0.00053 0.00136 -0.00215 -0.00305 0.00004 157 2S 0.00060 -0.00237 0.00362 0.00441 -0.00049 158 2PX 0.00137 -0.00445 0.00609 0.01111 0.00196 159 2PY -0.00131 0.00187 -0.00299 -0.00258 -0.00150 160 2PZ 0.00032 -0.00037 0.00085 -0.00011 -0.00367 161 3S 0.00438 -0.01077 0.02261 0.01963 -0.00484 162 3PX 0.00213 -0.00412 0.00682 0.01092 -0.00119 163 3PY -0.00155 0.00423 -0.00838 -0.00206 -0.00029 164 3PZ -0.00047 0.00138 0.00184 -0.00010 -0.00544 165 4XX -0.00016 0.00048 -0.00086 -0.00070 -0.00077 166 4YY -0.00005 -0.00015 0.00029 -0.00038 -0.00014 167 4ZZ -0.00012 0.00026 0.00007 -0.00011 0.00026 168 4XY 0.00003 -0.00002 -0.00003 -0.00059 -0.00005 169 4XZ 0.00012 -0.00019 0.00043 0.00074 0.00041 170 4YZ -0.00006 0.00025 -0.00024 0.00000 -0.00002 171 15 C 1S 0.00089 -0.00190 0.00254 0.00099 0.00197 172 2S -0.00192 0.00623 -0.00769 -0.00390 -0.00541 173 2PX -0.00404 0.01145 -0.01072 -0.01148 -0.01078 174 2PY -0.00057 0.00285 -0.00203 0.00481 -0.00265 175 2PZ 0.00265 -0.00672 0.00828 0.00140 0.00412 176 3S -0.00396 0.00443 -0.01472 0.00766 0.00637 177 3PX -0.00068 0.00147 0.00116 0.00264 -0.00754 178 3PY 0.00046 -0.00441 0.00330 0.01504 0.01402 179 3PZ 0.00194 -0.00813 0.01928 0.00319 0.00388 180 4XX 0.00009 -0.00012 0.00120 0.00119 -0.00004 181 4YY 0.00026 -0.00071 0.00000 -0.00061 0.00065 182 4ZZ -0.00025 0.00083 -0.00153 -0.00068 -0.00043 183 4XY 0.00016 -0.00058 0.00049 -0.00054 0.00010 184 4XZ 0.00029 -0.00107 0.00077 0.00031 -0.00039 185 4YZ -0.00020 0.00044 -0.00007 0.00016 -0.00036 186 16 H 1S 0.00069 -0.00269 -0.00015 0.00503 0.00267 187 2S 0.00365 -0.01159 0.00882 -0.00262 0.01306 188 3PX -0.00008 0.00031 -0.00036 -0.00003 -0.00010 189 3PY 0.00002 0.00002 0.00000 0.00000 -0.00009 190 3PZ 0.00010 -0.00012 -0.00004 0.00013 0.00003 191 17 H 1S 0.00030 -0.00073 0.00113 -0.00139 -0.00355 192 2S -0.00073 0.00158 -0.00146 0.00071 -0.00022 193 3PX 0.00012 -0.00042 0.00025 -0.00001 -0.00043 194 3PY -0.00006 0.00007 -0.00004 0.00006 0.00005 195 3PZ 0.00002 0.00005 -0.00009 0.00003 0.00009 196 18 H 1S 0.00030 -0.00073 0.00113 0.00139 -0.00355 197 2S -0.00073 0.00157 -0.00146 -0.00071 -0.00022 198 3PX 0.00012 -0.00042 0.00025 0.00001 -0.00043 199 3PY 0.00006 -0.00007 0.00004 0.00006 -0.00005 200 3PZ 0.00002 0.00005 -0.00009 -0.00003 0.00009 201 19 H 1S 0.00069 -0.00269 -0.00015 -0.00503 0.00267 202 2S 0.00365 -0.01159 0.00882 0.00262 0.01306 203 3PX -0.00008 0.00031 -0.00036 0.00003 -0.00010 204 3PY -0.00002 -0.00002 0.00001 0.00000 0.00009 205 3PZ 0.00010 -0.00012 -0.00004 -0.00013 0.00003 206 20 H 1S -0.00014 0.00117 -0.00226 -0.00511 -0.00281 207 2S -0.00045 0.00262 -0.00809 -0.00728 -0.00031 208 3PX 0.00006 -0.00012 0.00017 0.00017 0.00010 209 3PY -0.00004 0.00008 -0.00012 -0.00001 -0.00005 210 3PZ -0.00004 0.00001 0.00008 0.00002 0.00001 211 21 H 1S 0.00013 -0.00038 0.00179 0.00233 0.00253 212 2S -0.00115 0.00341 -0.00198 -0.00112 -0.00005 213 3PX -0.00004 0.00000 0.00000 -0.00002 -0.00017 214 3PY -0.00001 -0.00004 0.00007 0.00005 0.00004 215 3PZ 0.00004 -0.00008 0.00010 0.00019 0.00004 216 22 H 1S -0.00014 0.00117 -0.00226 0.00511 -0.00281 217 2S -0.00045 0.00262 -0.00809 0.00728 -0.00031 218 3PX 0.00006 -0.00012 0.00017 -0.00017 0.00010 219 3PY 0.00004 -0.00008 0.00012 -0.00001 0.00005 220 3PZ -0.00004 0.00001 0.00008 -0.00002 0.00001 221 23 H 1S 0.00013 -0.00038 0.00179 -0.00233 0.00253 222 2S -0.00115 0.00341 -0.00198 0.00112 -0.00005 223 3PX -0.00004 0.00000 0.00000 0.00002 -0.00017 224 3PY 0.00001 0.00004 -0.00007 0.00005 -0.00004 225 3PZ 0.00004 -0.00008 0.00010 -0.00019 0.00004 36 37 38 39 40 36 3S 0.20685 37 3PX 0.01298 0.05403 38 3PY 0.00000 0.00000 0.02739 39 3PZ 0.02379 -0.00103 0.00000 0.05226 40 4XX -0.00358 0.00415 0.00000 -0.00100 0.00288 41 4YY -0.01223 -0.00560 0.00000 -0.00335 -0.00087 42 4ZZ -0.00147 -0.00072 0.00000 0.00177 -0.00114 43 4XY 0.00000 0.00000 -0.00389 0.00000 0.00000 44 4XZ -0.00148 -0.00404 0.00000 -0.00278 -0.00041 45 4YZ 0.00000 0.00000 -0.00130 0.00000 0.00000 46 4 C 1S 0.01031 -0.01164 0.00129 -0.00551 -0.00206 47 2S -0.01058 0.01980 -0.00353 0.01076 0.00458 48 2PX -0.03287 0.01235 -0.03605 0.01633 0.01082 49 2PY 0.05295 -0.01755 0.00092 -0.01617 0.00014 50 2PZ -0.01517 0.01609 -0.02725 0.00133 0.00577 51 3S 0.00020 0.02386 0.00445 0.01748 0.00421 52 3PX -0.00531 0.00653 -0.01598 0.00021 0.00175 53 3PY 0.02821 -0.00460 0.00126 -0.00530 -0.00029 54 3PZ -0.00042 0.00443 -0.00667 0.00147 0.00403 55 4XX -0.00188 -0.00006 -0.00436 -0.00182 -0.00016 56 4YY -0.00266 0.00192 0.00081 0.00145 -0.00007 57 4ZZ 0.00309 -0.00281 0.00309 0.00009 0.00002 58 4XY -0.00419 0.00237 -0.00278 0.00179 0.00001 59 4XZ -0.00205 -0.00125 -0.00055 0.00211 0.00090 60 4YZ -0.00179 0.00098 -0.00169 0.00088 0.00015 61 5 H 1S 0.11447 -0.00716 0.00000 0.07654 -0.01269 62 2S 0.04471 -0.01057 0.00000 0.04757 -0.01510 63 3PX 0.00210 0.00234 0.00000 0.00052 0.00013 64 3PY 0.00000 0.00000 0.00114 0.00000 0.00000 65 3PZ -0.00783 0.00004 0.00000 -0.00300 0.00048 66 6 H 1S 0.09620 0.08735 0.00000 -0.01034 0.01409 67 2S 0.03037 0.06756 0.00000 -0.00949 0.01731 68 3PX -0.00698 -0.00286 0.00000 0.00039 -0.00015 69 3PY 0.00000 0.00000 0.00061 0.00000 0.00000 70 3PZ 0.00321 0.00110 0.00000 0.00196 -0.00006 71 7 O 1S 0.02942 -0.00369 -0.00251 -0.00158 0.00303 72 2S -0.07464 0.00841 0.00167 0.00378 -0.00619 73 2PX 0.02991 -0.00914 0.04623 -0.04278 -0.02173 74 2PY -0.09309 0.04992 -0.00532 0.04331 -0.00096 75 2PZ 0.02217 -0.03999 0.07179 0.03981 0.00825 76 3S -0.13257 0.01535 -0.00543 0.01230 -0.00918 77 3PX 0.00665 -0.00312 0.01843 -0.02372 -0.01353 78 3PY -0.05731 0.02836 0.00182 0.02523 -0.00135 79 3PZ 0.00212 -0.02193 0.04365 0.02600 0.00769 80 4XX -0.00017 0.00349 -0.00085 0.00069 0.00101 81 4YY 0.00916 -0.00352 0.00009 -0.00334 -0.00009 82 4ZZ 0.00185 -0.00088 0.00112 0.00150 -0.00041 83 4XY -0.00417 -0.00153 -0.00179 0.00196 0.00085 84 4XZ 0.00090 0.00153 -0.00025 0.00048 -0.00025 85 4YZ -0.00469 0.00260 -0.00269 -0.00309 0.00004 86 8 H 1S 0.02213 -0.01212 0.02348 -0.00089 -0.00067 87 2S 0.02031 -0.01967 0.02580 -0.00288 0.00083 88 3PX -0.00042 0.00032 -0.00050 0.00031 0.00010 89 3PY 0.00068 -0.00013 -0.00018 -0.00044 0.00000 90 3PZ 0.00066 0.00007 0.00041 -0.00004 0.00001 91 9 H 1S 0.02213 -0.01212 -0.02348 -0.00090 -0.00067 92 2S 0.02031 -0.01967 -0.02579 -0.00289 0.00083 93 3PX -0.00042 0.00032 0.00050 0.00031 0.00010 94 3PY -0.00068 0.00013 -0.00018 0.00044 0.00000 95 3PZ 0.00066 0.00007 -0.00041 -0.00004 0.00001 96 10 C 1S 0.00172 -0.00211 0.00084 0.00039 -0.00050 97 2S -0.00076 0.00048 -0.00127 -0.00272 0.00014 98 2PX -0.02842 -0.02466 -0.00071 -0.03089 0.00213 99 2PY -0.00087 -0.00116 0.00136 0.00267 0.00052 100 2PZ -0.00460 0.00182 0.00235 -0.00129 0.00022 101 3S 0.00419 -0.00624 -0.00851 0.00157 0.00154 102 3PX -0.02225 -0.01775 -0.00201 -0.01899 0.00186 103 3PY -0.00040 0.00003 0.00162 0.00151 0.00042 104 3PZ -0.00324 0.00449 0.00476 -0.00148 -0.00101 105 4XX 0.00020 -0.00008 0.00008 0.00050 0.00000 106 4YY -0.00017 0.00010 0.00013 -0.00011 -0.00001 107 4ZZ 0.00044 0.00012 0.00010 -0.00071 -0.00008 108 4XY -0.00149 -0.00105 0.00006 -0.00120 0.00010 109 4XZ -0.00041 0.00002 0.00013 0.00035 0.00002 110 4YZ -0.00002 0.00008 -0.00019 0.00021 0.00002 111 11 C 1S 0.00172 -0.00211 -0.00084 0.00039 -0.00050 112 2S -0.00076 0.00048 0.00127 -0.00272 0.00014 113 2PX -0.02843 -0.02466 0.00071 -0.03089 0.00213 114 2PY 0.00087 0.00116 0.00136 -0.00267 -0.00052 115 2PZ -0.00460 0.00182 -0.00235 -0.00129 0.00022 116 3S 0.00420 -0.00624 0.00851 0.00157 0.00154 117 3PX -0.02225 -0.01775 0.00202 -0.01899 0.00186 118 3PY 0.00040 -0.00003 0.00162 -0.00151 -0.00042 119 3PZ -0.00325 0.00449 -0.00476 -0.00148 -0.00101 120 4XX 0.00020 -0.00008 -0.00008 0.00050 0.00000 121 4YY -0.00017 0.00010 -0.00013 -0.00011 -0.00001 122 4ZZ 0.00044 0.00012 -0.00010 -0.00071 -0.00008 123 4XY 0.00149 0.00105 0.00006 0.00120 -0.00010 124 4XZ -0.00041 0.00002 -0.00013 0.00035 0.00002 125 4YZ 0.00002 -0.00008 -0.00019 -0.00021 -0.00002 126 12 C 1S -0.00438 0.00093 0.00031 0.00329 0.00085 127 2S 0.00722 -0.00062 -0.00094 -0.00663 -0.00123 128 2PX 0.02331 0.00108 0.00727 -0.01639 -0.00294 129 2PY -0.00641 -0.00015 0.00061 0.00439 0.00056 130 2PZ -0.00790 0.00353 0.00203 0.00851 0.00157 131 3S 0.01022 0.00341 -0.01473 -0.02251 -0.00702 132 3PX 0.00678 0.00147 0.00250 -0.00768 -0.00162 133 3PY 0.00118 -0.00528 0.00494 0.00612 0.00330 134 3PZ -0.01040 0.00545 0.00190 0.00940 0.00189 135 4XX -0.00049 0.00011 -0.00069 0.00040 0.00045 136 4YY -0.00101 0.00012 -0.00018 0.00049 -0.00005 137 4ZZ 0.00106 -0.00049 0.00076 0.00003 -0.00012 138 4XY 0.00068 -0.00044 -0.00004 0.00048 0.00008 139 4XZ -0.00212 -0.00092 -0.00052 -0.00044 0.00022 140 4YZ -0.00065 0.00017 -0.00008 -0.00013 -0.00010 141 13 C 1S 0.00273 0.00129 0.00163 -0.00028 -0.00057 142 2S -0.00505 -0.00284 -0.00344 -0.00060 0.00122 143 2PX -0.01043 -0.00344 -0.00836 0.00426 0.00213 144 2PY -0.00903 0.00323 -0.00168 0.00175 0.00071 145 2PZ -0.00467 -0.00509 -0.00070 -0.00226 0.00074 146 3S -0.01693 -0.00353 -0.00138 0.00333 0.00419 147 3PX -0.00736 -0.00228 -0.00166 0.00434 0.00189 148 3PY -0.00899 0.00178 -0.00249 0.00052 0.00103 149 3PZ -0.00058 -0.00277 0.00163 0.00145 0.00143 150 4XX 0.00040 -0.00034 0.00016 -0.00076 -0.00014 151 4YY -0.00019 -0.00020 0.00006 -0.00013 0.00008 152 4ZZ 0.00033 0.00058 0.00001 0.00068 0.00007 153 4XY 0.00001 0.00003 -0.00048 0.00005 -0.00001 154 4XZ -0.00029 0.00017 -0.00040 0.00055 0.00012 155 4YZ -0.00037 0.00002 -0.00005 0.00009 0.00002 156 14 C 1S 0.00273 0.00129 -0.00163 -0.00028 -0.00057 157 2S -0.00505 -0.00284 0.00344 -0.00060 0.00122 158 2PX -0.01043 -0.00344 0.00836 0.00426 0.00213 159 2PY 0.00903 -0.00323 -0.00168 -0.00175 -0.00071 160 2PZ -0.00467 -0.00509 0.00070 -0.00226 0.00074 161 3S -0.01692 -0.00354 0.00138 0.00333 0.00419 162 3PX -0.00736 -0.00228 0.00166 0.00434 0.00189 163 3PY 0.00899 -0.00178 -0.00249 -0.00053 -0.00103 164 3PZ -0.00058 -0.00277 -0.00163 0.00145 0.00143 165 4XX 0.00040 -0.00034 -0.00016 -0.00076 -0.00014 166 4YY -0.00020 -0.00020 -0.00006 -0.00013 0.00008 167 4ZZ 0.00033 0.00058 -0.00001 0.00068 0.00007 168 4XY -0.00001 -0.00003 -0.00048 -0.00005 0.00001 169 4XZ -0.00029 0.00017 0.00040 0.00055 0.00012 170 4YZ 0.00037 -0.00002 -0.00005 -0.00009 -0.00002 171 15 C 1S -0.00438 0.00093 -0.00031 0.00329 0.00085 172 2S 0.00722 -0.00062 0.00094 -0.00663 -0.00123 173 2PX 0.02331 0.00108 -0.00727 -0.01639 -0.00294 174 2PY 0.00641 0.00015 0.00061 -0.00439 -0.00056 175 2PZ -0.00791 0.00353 -0.00203 0.00851 0.00157 176 3S 0.01022 0.00341 0.01473 -0.02250 -0.00702 177 3PX 0.00678 0.00147 -0.00250 -0.00768 -0.00162 178 3PY -0.00117 0.00528 0.00494 -0.00612 -0.00330 179 3PZ -0.01040 0.00545 -0.00190 0.00940 0.00189 180 4XX -0.00049 0.00011 0.00069 0.00040 0.00045 181 4YY -0.00101 0.00012 0.00018 0.00049 -0.00005 182 4ZZ 0.00106 -0.00049 -0.00076 0.00003 -0.00012 183 4XY -0.00068 0.00044 -0.00004 -0.00048 -0.00008 184 4XZ -0.00212 -0.00092 0.00052 -0.00044 0.00022 185 4YZ 0.00065 -0.00017 -0.00008 0.00013 0.00010 186 16 H 1S -0.00462 0.00096 -0.00053 0.00094 -0.00056 187 2S -0.01423 0.00517 -0.00015 0.00452 -0.00116 188 3PX 0.00058 -0.00005 0.00016 -0.00025 -0.00004 189 3PY 0.00006 -0.00008 -0.00001 0.00009 0.00005 190 3PZ -0.00016 0.00004 0.00006 0.00009 0.00001 191 17 H 1S -0.00259 0.00050 -0.00085 -0.00435 0.00001 192 2S -0.00029 -0.00023 -0.00148 -0.00300 -0.00008 193 3PX -0.00069 -0.00061 -0.00003 -0.00075 0.00004 194 3PY 0.00014 0.00005 0.00000 0.00005 -0.00002 195 3PZ 0.00016 0.00001 -0.00003 0.00012 -0.00001 196 18 H 1S -0.00259 0.00049 0.00085 -0.00435 0.00001 197 2S -0.00029 -0.00023 0.00148 -0.00300 -0.00008 198 3PX -0.00069 -0.00061 0.00003 -0.00075 0.00004 199 3PY -0.00014 -0.00005 0.00000 -0.00005 0.00002 200 3PZ 0.00016 0.00001 0.00003 0.00012 -0.00001 201 19 H 1S -0.00462 0.00096 0.00053 0.00094 -0.00056 202 2S -0.01423 0.00517 0.00015 0.00452 -0.00116 203 3PX 0.00058 -0.00005 -0.00016 -0.00025 -0.00004 204 3PY -0.00006 0.00008 -0.00001 -0.00009 -0.00005 205 3PZ -0.00016 0.00004 -0.00006 0.00009 0.00001 206 20 H 1S 0.00049 -0.00072 -0.00352 -0.00378 -0.00056 207 2S 0.00400 0.00013 -0.00523 -0.00400 -0.00198 208 3PX -0.00027 0.00000 0.00009 0.00006 0.00003 209 3PY 0.00024 -0.00005 -0.00002 -0.00012 -0.00004 210 3PZ -0.00005 -0.00001 0.00013 0.00010 0.00003 211 21 H 1S -0.00001 0.00340 0.00045 0.00293 0.00032 212 2S 0.00549 0.00366 -0.00247 0.00546 0.00041 213 3PX -0.00013 -0.00017 0.00010 0.00004 0.00005 214 3PY 0.00010 0.00005 0.00003 0.00009 0.00000 215 3PZ -0.00015 0.00001 0.00006 0.00001 0.00002 216 22 H 1S 0.00049 -0.00072 0.00352 -0.00378 -0.00056 217 2S 0.00400 0.00013 0.00523 -0.00400 -0.00198 218 3PX -0.00027 0.00000 -0.00009 0.00006 0.00003 219 3PY -0.00024 0.00005 -0.00002 0.00012 0.00004 220 3PZ -0.00005 -0.00001 -0.00013 0.00010 0.00003 221 23 H 1S -0.00001 0.00340 -0.00045 0.00293 0.00032 222 2S 0.00549 0.00366 0.00247 0.00546 0.00041 223 3PX -0.00013 -0.00017 -0.00010 0.00004 0.00005 224 3PY -0.00010 -0.00005 0.00003 -0.00009 0.00000 225 3PZ -0.00015 0.00001 -0.00006 0.00001 0.00002 41 42 43 44 45 41 4YY 0.00359 42 4ZZ -0.00138 0.00335 43 4XY 0.00000 0.00000 0.00264 44 4XZ 0.00041 0.00025 0.00000 0.00107 45 4YZ 0.00000 0.00000 0.00103 0.00000 0.00282 46 4 C 1S 0.00179 -0.00060 0.00084 0.00016 -0.00003 47 2S -0.00417 0.00118 -0.00158 -0.00012 -0.00004 48 2PX -0.01054 0.00276 -0.00431 0.00268 0.00072 49 2PY -0.00469 0.00149 0.00173 -0.00010 0.00277 50 2PZ -0.00445 0.00111 -0.00170 0.00112 -0.00032 51 3S -0.00355 -0.00039 -0.00192 -0.00227 0.00002 52 3PX -0.00605 0.00508 0.00324 0.00093 0.00032 53 3PY -0.00239 0.00093 0.00337 -0.00010 0.00286 54 3PZ -0.00203 -0.00138 0.00000 0.00005 0.00131 55 4XX -0.00054 0.00091 -0.00019 0.00067 -0.00089 56 4YY 0.00026 -0.00007 0.00044 -0.00025 0.00033 57 4ZZ 0.00059 -0.00088 -0.00031 -0.00027 0.00034 58 4XY 0.00006 0.00020 0.00022 -0.00038 0.00050 59 4XZ 0.00012 -0.00089 -0.00085 0.00014 0.00041 60 4YZ 0.00008 -0.00014 0.00002 -0.00018 0.00023 61 5 H 1S -0.01345 0.01613 0.00000 -0.00144 0.00000 62 2S -0.01084 0.02224 0.00000 0.00027 0.00000 63 3PX -0.00040 0.00006 0.00000 -0.00020 0.00000 64 3PY 0.00000 0.00000 -0.00039 0.00000 -0.00007 65 3PZ 0.00040 -0.00014 0.00000 0.00002 0.00000 66 6 H 1S -0.01165 -0.01249 0.00000 -0.00751 0.00000 67 2S -0.00668 -0.01485 0.00000 -0.00729 0.00000 68 3PX 0.00032 0.00053 0.00000 0.00013 0.00000 69 3PY 0.00000 0.00000 -0.00016 0.00000 -0.00038 70 3PZ -0.00043 0.00018 0.00000 -0.00021 0.00000 71 7 O 1S -0.00623 0.00256 0.00424 -0.00190 0.00480 72 2S 0.01477 -0.00481 -0.00988 0.00444 -0.01138 73 2PX 0.01452 0.00312 0.00485 0.00172 -0.01678 74 2PY 0.00460 0.00171 0.02079 -0.01302 0.02116 75 2PZ 0.01715 -0.02899 -0.01785 -0.00495 0.01332 76 3S 0.02365 -0.00745 -0.00799 0.00225 -0.01068 77 3PX 0.00782 0.00436 0.00599 0.00107 -0.01051 78 3PY 0.00386 0.00071 0.01302 -0.00797 0.01379 79 3PZ 0.01153 -0.02066 -0.01135 -0.00398 0.01107 80 4XX -0.00066 -0.00031 -0.00004 -0.00044 0.00035 81 4YY -0.00039 -0.00009 -0.00070 0.00099 -0.00095 82 4ZZ -0.00028 0.00055 0.00022 -0.00027 0.00033 83 4XY -0.00052 0.00016 -0.00052 0.00023 0.00033 84 4XZ -0.00029 0.00043 -0.00001 0.00005 -0.00045 85 4YZ -0.00058 0.00100 0.00078 0.00012 -0.00032 86 8 H 1S 0.00132 -0.00250 -0.00067 -0.00083 0.00165 87 2S 0.00266 -0.00516 -0.00149 -0.00068 0.00261 88 3PX -0.00016 0.00009 -0.00008 0.00002 -0.00004 89 3PY -0.00014 0.00012 0.00003 0.00004 0.00001 90 3PZ -0.00010 0.00006 0.00000 0.00000 0.00002 91 9 H 1S 0.00132 -0.00250 0.00067 -0.00083 -0.00165 92 2S 0.00266 -0.00516 0.00149 -0.00068 -0.00261 93 3PX -0.00016 0.00009 0.00008 0.00002 0.00004 94 3PY 0.00014 -0.00012 0.00003 -0.00004 0.00001 95 3PZ -0.00010 0.00006 0.00000 0.00000 -0.00002 96 10 C 1S -0.00012 0.00008 0.00003 0.00031 0.00006 97 2S 0.00011 0.00024 -0.00049 -0.00026 0.00032 98 2PX 0.00057 -0.00030 -0.00046 -0.00152 0.00076 99 2PY -0.00002 -0.00012 0.00007 -0.00006 -0.00002 100 2PZ -0.00042 -0.00034 0.00029 0.00031 0.00010 101 3S 0.00076 -0.00228 0.00270 -0.00003 -0.00186 102 3PX 0.00072 -0.00088 0.00023 -0.00117 -0.00025 103 3PY -0.00012 -0.00027 0.00095 -0.00004 0.00003 104 3PZ -0.00045 0.00141 -0.00118 0.00011 0.00092 105 4XX -0.00007 0.00003 0.00004 0.00001 -0.00003 106 4YY 0.00000 0.00003 -0.00001 0.00001 0.00006 107 4ZZ -0.00006 0.00012 -0.00006 0.00003 0.00010 108 4XY 0.00001 0.00000 0.00004 -0.00006 -0.00006 109 4XZ -0.00001 -0.00002 0.00001 0.00000 -0.00006 110 4YZ 0.00000 -0.00003 -0.00002 0.00001 -0.00001 111 11 C 1S -0.00012 0.00008 -0.00003 0.00031 -0.00006 112 2S 0.00011 0.00024 0.00049 -0.00026 -0.00032 113 2PX 0.00057 -0.00030 0.00046 -0.00152 -0.00076 114 2PY 0.00002 0.00012 0.00007 0.00006 -0.00002 115 2PZ -0.00042 -0.00034 -0.00029 0.00031 -0.00010 116 3S 0.00076 -0.00228 -0.00270 -0.00003 0.00186 117 3PX 0.00072 -0.00088 -0.00023 -0.00117 0.00025 118 3PY 0.00012 0.00027 0.00095 0.00004 0.00003 119 3PZ -0.00045 0.00141 0.00118 0.00011 -0.00092 120 4XX -0.00007 0.00003 -0.00004 0.00001 0.00003 121 4YY 0.00000 0.00003 0.00001 0.00001 -0.00006 122 4ZZ -0.00006 0.00012 0.00006 0.00003 -0.00010 123 4XY -0.00001 0.00000 0.00004 0.00006 -0.00006 124 4XZ -0.00001 -0.00002 -0.00001 0.00000 0.00006 125 4YZ 0.00000 0.00003 -0.00002 -0.00001 -0.00001 126 12 C 1S 0.00030 -0.00081 -0.00055 -0.00013 0.00075 127 2S -0.00032 0.00116 0.00091 0.00022 -0.00135 128 2PX 0.00010 0.00259 0.00263 -0.00003 -0.00274 129 2PY 0.00023 -0.00095 -0.00085 0.00031 0.00038 130 2PZ 0.00051 -0.00115 -0.00085 -0.00043 0.00141 131 3S -0.00304 0.00992 0.00396 0.00222 -0.00676 132 3PX 0.00083 0.00068 0.00180 -0.00039 -0.00072 133 3PY 0.00089 -0.00463 -0.00231 -0.00016 0.00129 134 3PZ 0.00161 -0.00301 -0.00082 -0.00150 0.00183 135 4XX -0.00025 -0.00015 -0.00017 -0.00001 0.00015 136 4YY 0.00012 -0.00002 -0.00005 0.00004 -0.00010 137 4ZZ 0.00010 -0.00005 0.00006 0.00002 -0.00002 138 4XY -0.00008 -0.00010 -0.00002 0.00004 0.00013 139 4XZ 0.00002 -0.00012 -0.00010 -0.00004 0.00002 140 4YZ 0.00008 0.00002 0.00001 0.00000 -0.00005 141 13 C 1S 0.00036 0.00014 0.00004 0.00001 -0.00026 142 2S -0.00091 -0.00016 -0.00043 0.00014 0.00010 143 2PX -0.00130 -0.00102 -0.00110 0.00018 0.00088 144 2PY -0.00025 -0.00006 -0.00033 -0.00026 0.00031 145 2PZ 0.00010 -0.00078 -0.00019 -0.00024 0.00055 146 3S 0.00009 -0.00373 0.00020 -0.00136 0.00332 147 3PX 0.00009 -0.00208 -0.00021 -0.00046 0.00207 148 3PY -0.00010 -0.00048 -0.00063 -0.00050 0.00015 149 3PZ 0.00016 -0.00174 -0.00100 -0.00031 0.00161 150 4XX 0.00011 0.00001 0.00004 -0.00002 -0.00010 151 4YY -0.00005 -0.00001 -0.00004 0.00002 0.00000 152 4ZZ -0.00004 -0.00003 -0.00007 0.00002 0.00002 153 4XY 0.00000 -0.00001 -0.00007 0.00000 0.00006 154 4XZ -0.00010 -0.00003 -0.00005 0.00001 0.00008 155 4YZ 0.00004 -0.00004 -0.00002 -0.00002 0.00004 156 14 C 1S 0.00036 0.00014 -0.00004 0.00001 0.00026 157 2S -0.00091 -0.00016 0.00043 0.00014 -0.00010 158 2PX -0.00130 -0.00102 0.00110 0.00018 -0.00088 159 2PY 0.00025 0.00006 -0.00033 0.00026 0.00031 160 2PZ 0.00010 -0.00078 0.00019 -0.00024 -0.00055 161 3S 0.00009 -0.00374 -0.00019 -0.00136 -0.00332 162 3PX 0.00009 -0.00208 0.00021 -0.00046 -0.00207 163 3PY 0.00010 0.00048 -0.00063 0.00050 0.00015 164 3PZ 0.00016 -0.00174 0.00100 -0.00031 -0.00161 165 4XX 0.00011 0.00002 -0.00004 -0.00002 0.00010 166 4YY -0.00005 -0.00001 0.00004 0.00002 0.00000 167 4ZZ -0.00004 -0.00003 0.00007 0.00002 -0.00002 168 4XY 0.00000 0.00001 -0.00007 0.00000 0.00006 169 4XZ -0.00010 -0.00003 0.00005 0.00001 -0.00008 170 4YZ -0.00004 0.00004 -0.00002 0.00002 0.00004 171 15 C 1S 0.00030 -0.00081 0.00055 -0.00013 -0.00075 172 2S -0.00032 0.00116 -0.00091 0.00022 0.00135 173 2PX 0.00009 0.00259 -0.00263 -0.00003 0.00274 174 2PY -0.00023 0.00095 -0.00085 -0.00031 0.00038 175 2PZ 0.00051 -0.00115 0.00085 -0.00043 -0.00141 176 3S -0.00304 0.00992 -0.00396 0.00222 0.00676 177 3PX 0.00083 0.00068 -0.00180 -0.00039 0.00072 178 3PY -0.00089 0.00463 -0.00231 0.00016 0.00129 179 3PZ 0.00161 -0.00301 0.00082 -0.00150 -0.00183 180 4XX -0.00025 -0.00015 0.00017 -0.00001 -0.00015 181 4YY 0.00012 -0.00002 0.00005 0.00004 0.00010 182 4ZZ 0.00010 -0.00005 -0.00006 0.00002 0.00002 183 4XY 0.00008 0.00010 -0.00002 -0.00004 0.00013 184 4XZ 0.00002 -0.00012 0.00010 -0.00004 -0.00002 185 4YZ -0.00008 -0.00002 0.00001 0.00000 -0.00005 186 16 H 1S 0.00036 0.00020 -0.00014 0.00029 -0.00060 187 2S 0.00117 0.00059 0.00019 -0.00021 0.00038 188 3PX -0.00002 0.00005 0.00007 0.00000 -0.00002 189 3PY 0.00000 -0.00004 -0.00002 0.00000 0.00000 190 3PZ 0.00001 0.00000 -0.00002 0.00001 0.00001 191 17 H 1S -0.00017 0.00007 0.00006 0.00003 -0.00032 192 2S -0.00040 0.00025 -0.00035 0.00013 -0.00029 193 3PX 0.00000 0.00002 0.00003 -0.00004 -0.00004 194 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 195 3PZ -0.00001 0.00001 0.00000 0.00001 0.00001 196 18 H 1S -0.00017 0.00007 -0.00006 0.00003 0.00032 197 2S -0.00040 0.00025 0.00035 0.00013 0.00029 198 3PX 0.00000 0.00002 -0.00003 -0.00004 0.00004 199 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 200 3PZ -0.00001 0.00001 0.00000 0.00001 -0.00001 201 19 H 1S 0.00036 0.00020 0.00014 0.00029 0.00060 202 2S 0.00117 0.00059 -0.00019 -0.00021 -0.00038 203 3PX -0.00002 0.00005 -0.00007 0.00000 0.00002 204 3PY 0.00000 0.00004 -0.00002 0.00000 0.00000 205 3PZ 0.00001 0.00000 0.00002 0.00001 -0.00001 206 20 H 1S 0.00051 0.00026 -0.00058 -0.00019 0.00041 207 2S 0.00094 0.00101 -0.00122 0.00000 0.00086 208 3PX -0.00003 0.00000 0.00000 0.00000 -0.00001 209 3PY 0.00002 0.00002 -0.00002 0.00000 0.00001 210 3PZ -0.00001 -0.00003 0.00003 0.00000 0.00000 211 21 H 1S -0.00042 0.00017 0.00017 0.00009 0.00001 212 2S -0.00008 -0.00060 0.00054 0.00012 -0.00060 213 3PX -0.00001 -0.00005 0.00005 0.00000 -0.00001 214 3PY 0.00001 -0.00001 0.00001 0.00000 0.00000 215 3PZ -0.00002 0.00001 0.00000 0.00000 -0.00001 216 22 H 1S 0.00051 0.00026 0.00058 -0.00019 -0.00041 217 2S 0.00094 0.00101 0.00122 0.00000 -0.00086 218 3PX -0.00003 0.00000 0.00000 0.00000 0.00001 219 3PY -0.00002 -0.00002 -0.00002 0.00000 0.00001 220 3PZ -0.00001 -0.00003 -0.00003 0.00000 0.00000 221 23 H 1S -0.00042 0.00017 -0.00017 0.00009 -0.00001 222 2S -0.00008 -0.00060 -0.00054 0.00012 0.00060 223 3PX -0.00001 -0.00005 -0.00005 0.00000 0.00001 224 3PY -0.00001 0.00001 0.00001 0.00000 0.00000 225 3PZ -0.00002 0.00001 0.00000 0.00000 0.00001 46 47 48 49 50 46 4 C 1S 2.05280 47 2S -0.05947 0.32922 48 2PX 0.01372 -0.02630 0.33715 49 2PY 0.00384 -0.00580 -0.03189 0.40987 50 2PZ 0.00676 -0.00796 -0.03460 -0.02015 0.40779 51 3S -0.19353 0.28784 -0.06530 -0.04232 -0.00701 52 3PX 0.02083 -0.04008 0.09794 -0.01677 -0.00723 53 3PY 0.01666 -0.01904 -0.02770 0.15969 -0.00365 54 3PZ -0.00677 -0.00260 -0.01807 -0.00584 0.14544 55 4XX -0.01365 -0.00687 0.01261 0.00907 0.01666 56 4YY -0.01395 -0.00727 -0.00255 -0.01922 -0.00093 57 4ZZ -0.01305 -0.00764 -0.00405 0.01085 -0.01320 58 4XY 0.00058 -0.00094 0.00909 0.00046 0.00083 59 4XZ 0.00019 0.00007 0.01765 0.00062 -0.00284 60 4YZ 0.00040 -0.00124 0.00054 -0.00075 0.01152 61 5 H 1S -0.00122 0.00266 0.00518 0.00321 0.00103 62 2S 0.00050 -0.00199 0.00390 -0.00592 0.00274 63 3PX 0.00007 0.00047 0.00048 -0.00036 0.00078 64 3PY -0.00002 0.00000 -0.00036 -0.00020 -0.00061 65 3PZ -0.00004 0.00023 0.00033 -0.00012 0.00043 66 6 H 1S -0.00625 0.01534 0.03005 0.00559 0.01339 67 2S -0.00541 0.01406 0.04597 -0.00500 0.01157 68 3PX -0.00001 0.00008 0.00022 -0.00066 0.00017 69 3PY 0.00001 -0.00001 -0.00104 -0.00032 -0.00025 70 3PZ 0.00004 0.00017 0.00066 -0.00027 0.00001 71 7 O 1S 0.00394 -0.00638 -0.03191 -0.00580 -0.01560 72 2S -0.00707 0.00842 0.07269 0.02040 0.03652 73 2PX 0.05957 -0.12181 -0.28310 -0.09796 -0.12284 74 2PY 0.02289 -0.04319 -0.09517 -0.00873 -0.03538 75 2PZ 0.01906 -0.04383 -0.10380 -0.02684 -0.03330 76 3S 0.01805 -0.02354 0.05971 -0.02568 0.03467 77 3PX 0.02709 -0.06054 -0.16511 -0.06047 -0.05780 78 3PY 0.01729 -0.03396 -0.07342 -0.01924 -0.03096 79 3PZ 0.00802 -0.02025 -0.04393 -0.01707 -0.03313 80 4XX -0.00594 0.00958 0.00263 0.00753 0.00652 81 4YY -0.00055 -0.00042 0.00358 -0.00063 0.00161 82 4ZZ 0.00065 -0.00268 -0.00317 0.00294 -0.00791 83 4XY -0.00443 0.00837 0.01369 -0.00527 0.00638 84 4XZ -0.00320 0.00501 0.00373 0.00164 -0.00654 85 4YZ -0.00127 0.00257 0.00462 -0.00299 0.00030 86 8 H 1S -0.05941 0.11709 -0.01091 0.10818 -0.25055 87 2S -0.01661 0.03647 0.01075 0.09886 -0.22832 88 3PX -0.00035 0.00043 0.00500 -0.00069 -0.00164 89 3PY 0.00202 -0.00390 -0.00079 0.00501 0.00515 90 3PZ -0.00524 0.00950 -0.00149 0.00544 -0.00587 91 9 H 1S 0.01058 -0.02450 -0.00440 0.03195 0.01727 92 2S 0.01257 -0.02487 -0.00574 0.05761 0.03275 93 3PX 0.00005 -0.00004 0.00005 -0.00049 0.00023 94 3PY -0.00096 0.00161 -0.00012 -0.00605 -0.00132 95 3PZ 0.00017 -0.00048 -0.00023 0.00062 0.00072 96 10 C 1S -0.00179 0.00399 -0.00318 -0.00411 0.00378 97 2S 0.00400 -0.00589 0.00483 0.00748 -0.00577 98 2PX 0.01250 -0.03305 0.03929 -0.00998 -0.04495 99 2PY 0.00133 -0.00410 0.01033 -0.01030 -0.01082 100 2PZ -0.00607 0.01013 -0.00723 -0.01878 0.00966 101 3S 0.00334 -0.01484 0.02435 0.02861 -0.02568 102 3PX 0.00932 -0.02416 0.03186 -0.01105 -0.03727 103 3PY 0.00028 -0.00639 0.01374 -0.00483 -0.02122 104 3PZ -0.00362 0.00881 -0.01378 -0.01677 0.00907 105 4XX -0.00014 0.00051 -0.00026 -0.00072 0.00042 106 4YY -0.00002 0.00030 0.00003 -0.00152 -0.00036 107 4ZZ 0.00020 -0.00028 -0.00025 0.00189 0.00037 108 4XY 0.00011 -0.00046 0.00036 -0.00093 0.00000 109 4XZ 0.00013 -0.00001 0.00040 0.00020 -0.00042 110 4YZ -0.00006 0.00089 -0.00095 0.00027 0.00134 111 11 C 1S -0.00286 0.00417 -0.00718 0.00048 0.01022 112 2S 0.00397 -0.01271 0.01593 -0.00356 -0.02649 113 2PX 0.00418 -0.01313 0.00345 0.00093 0.00301 114 2PY 0.00189 -0.00460 0.00474 0.00447 -0.00998 115 2PZ -0.00788 0.02618 -0.03115 0.00066 0.03440 116 3S 0.00598 -0.00533 0.01739 0.01476 -0.03734 117 3PX 0.00666 -0.01702 0.01352 -0.00566 -0.01003 118 3PY -0.00035 -0.00781 0.01200 0.00585 -0.03064 119 3PZ -0.00610 0.01126 -0.01855 -0.01048 0.02821 120 4XX -0.00063 0.00060 0.00052 -0.00049 0.00032 121 4YY -0.00005 -0.00073 0.00173 -0.00082 -0.00203 122 4ZZ -0.00146 0.00202 -0.00483 0.00198 0.00462 123 4XY -0.00112 0.00220 -0.00322 0.00184 0.00347 124 4XZ 0.00096 -0.00260 0.00375 -0.00114 -0.00561 125 4YZ -0.00021 0.00088 -0.00196 0.00086 0.00140 126 12 C 1S 0.01033 -0.02115 0.04294 -0.02036 -0.03938 127 2S -0.02016 0.03151 -0.08518 0.04252 0.07844 128 2PX -0.05110 0.10768 -0.16282 0.09847 0.15928 129 2PY 0.02226 -0.04323 0.08574 -0.02778 -0.06379 130 2PZ 0.03383 -0.07521 0.13864 -0.06569 -0.10420 131 3S 0.00742 0.00668 -0.09209 0.04352 0.12151 132 3PX -0.00329 0.02257 -0.07119 0.04794 0.06814 133 3PY 0.00230 -0.01072 0.04288 -0.00592 -0.04307 134 3PZ 0.00961 -0.02329 0.05919 -0.05117 -0.04944 135 4XX -0.00271 0.00482 0.00165 0.00395 0.00605 136 4YY 0.00124 -0.00341 0.00499 -0.00872 -0.00216 137 4ZZ -0.00107 0.00076 0.00019 0.00280 -0.00868 138 4XY 0.00259 -0.00552 0.00503 0.00358 -0.00657 139 4XZ 0.00473 -0.00960 0.00795 -0.00616 -0.00237 140 4YZ -0.00203 0.00424 -0.00516 -0.00273 0.00385 141 13 C 1S -0.00411 0.00764 -0.00761 0.00357 0.00129 142 2S 0.00654 -0.01499 0.02142 -0.00671 -0.00080 143 2PX 0.01489 -0.03510 0.02808 -0.01684 -0.01973 144 2PY 0.00211 -0.00562 0.00184 -0.00369 0.00361 145 2PZ -0.00320 0.00591 -0.00419 0.00762 -0.01277 146 3S 0.01980 -0.03684 0.03230 -0.02326 -0.01263 147 3PX 0.01540 -0.02790 0.01675 -0.01174 -0.02388 148 3PY 0.00454 -0.00841 0.01666 -0.00615 0.00252 149 3PZ -0.00299 0.00157 0.01104 0.01213 -0.02004 150 4XX -0.00201 0.00395 -0.00833 0.00293 0.00477 151 4YY 0.00015 -0.00069 0.00296 -0.00076 -0.00114 152 4ZZ 0.00012 -0.00083 0.00366 -0.00066 -0.00203 153 4XY 0.00057 -0.00127 0.00101 -0.00064 -0.00083 154 4XZ 0.00114 -0.00281 0.00328 -0.00129 -0.00117 155 4YZ -0.00005 0.00012 0.00056 -0.00104 -0.00103 156 14 C 1S -0.00196 0.00401 -0.00729 -0.00191 0.00421 157 2S 0.00406 -0.00766 0.01317 0.00533 -0.00731 158 2PX 0.00511 -0.00917 0.01762 0.01251 -0.00817 159 2PY 0.00313 -0.00552 0.01225 -0.00173 -0.00753 160 2PZ 0.00351 -0.00477 0.00924 0.00300 -0.00753 161 3S 0.00558 -0.01182 0.04850 -0.00309 -0.03284 162 3PX 0.00042 -0.00219 0.01622 0.00338 -0.00822 163 3PY 0.00181 -0.00202 0.01082 0.00470 -0.00080 164 3PZ 0.00156 -0.00046 0.00238 0.00958 -0.00340 165 4XX 0.00007 -0.00024 -0.00055 0.00137 -0.00083 166 4YY -0.00001 0.00008 0.00075 -0.00138 0.00015 167 4ZZ -0.00037 0.00095 -0.00091 0.00051 0.00102 168 4XY 0.00018 -0.00067 0.00047 -0.00067 -0.00044 169 4XZ 0.00019 -0.00015 0.00078 0.00078 0.00022 170 4YZ 0.00000 0.00001 -0.00051 0.00141 0.00023 171 15 C 1S -0.00254 0.00634 -0.00181 -0.01028 0.00353 172 2S 0.00603 -0.01106 0.00939 0.02733 -0.01029 173 2PX 0.00615 -0.01897 0.00140 0.03223 -0.01443 174 2PY 0.01005 -0.02011 0.00689 0.03855 -0.00671 175 2PZ -0.00477 0.01549 -0.00893 -0.02193 0.01102 176 3S 0.00508 -0.01637 -0.00510 0.04436 -0.02197 177 3PX 0.00329 -0.01155 0.00805 0.02501 -0.02947 178 3PY 0.00329 -0.00970 -0.01262 0.00577 0.01062 179 3PZ -0.00457 0.01039 -0.00894 -0.03679 0.00262 180 4XX 0.00030 -0.00101 0.00180 0.00233 -0.00142 181 4YY -0.00135 0.00294 -0.00112 -0.00722 0.00061 182 4ZZ 0.00035 -0.00064 0.00018 0.00299 -0.00014 183 4XY -0.00076 0.00113 -0.00100 -0.00544 0.00035 184 4XZ 0.00028 -0.00057 0.00173 -0.00133 -0.00168 185 4YZ 0.00065 -0.00114 0.00064 0.00428 -0.00019 186 16 H 1S 0.00749 -0.01748 0.02585 -0.02478 -0.01009 187 2S 0.01075 -0.02148 0.03743 -0.05937 -0.02198 188 3PX -0.00106 0.00194 -0.00298 0.00290 0.00288 189 3PY 0.00014 -0.00027 0.00101 -0.00084 -0.00119 190 3PZ 0.00031 -0.00095 0.00233 -0.00157 -0.00191 191 17 H 1S -0.00244 0.00945 -0.01661 0.00623 0.01349 192 2S -0.00317 0.01338 -0.02637 0.01218 0.03059 193 3PX 0.00015 -0.00051 0.00030 -0.00002 -0.00027 194 3PY 0.00008 -0.00030 0.00035 -0.00014 -0.00036 195 3PZ -0.00030 0.00028 -0.00052 0.00022 0.00052 196 18 H 1S -0.00031 -0.00059 -0.00045 -0.00026 0.00018 197 2S 0.00056 -0.00421 0.00608 0.00224 -0.00735 198 3PX 0.00038 -0.00089 0.00116 -0.00020 -0.00134 199 3PY 0.00006 0.00003 0.00003 -0.00008 0.00026 200 3PZ -0.00004 0.00009 -0.00002 0.00005 0.00010 201 19 H 1S -0.00680 0.01378 -0.00418 -0.03453 0.00230 202 2S -0.00953 0.01944 -0.01158 -0.06821 0.01355 203 3PX 0.00031 -0.00053 0.00024 0.00152 -0.00007 204 3PY 0.00004 -0.00003 0.00004 -0.00012 0.00006 205 3PZ -0.00018 0.00044 -0.00021 -0.00078 0.00037 206 20 H 1S 0.00063 -0.00189 -0.00193 -0.00301 -0.00194 207 2S 0.00036 -0.00229 -0.00555 -0.00371 0.00132 208 3PX 0.00012 -0.00018 0.00025 -0.00013 0.00005 209 3PY 0.00001 0.00001 -0.00016 0.00013 -0.00005 210 3PZ -0.00001 0.00008 0.00006 -0.00004 -0.00001 211 21 H 1S -0.00188 0.00301 -0.00598 0.00296 0.00595 212 2S -0.00391 0.00823 -0.01415 0.01118 0.01271 213 3PX 0.00013 -0.00020 0.00010 0.00043 -0.00018 214 3PY -0.00005 0.00001 0.00008 -0.00023 -0.00025 215 3PZ 0.00000 -0.00005 0.00003 0.00011 0.00000 216 22 H 1S -0.00911 0.02041 -0.02383 0.01367 0.01470 217 2S -0.01135 0.02892 -0.05204 0.01978 0.02498 218 3PX 0.00037 -0.00047 0.00087 -0.00035 -0.00047 219 3PY 0.00010 -0.00039 0.00063 -0.00038 -0.00042 220 3PZ 0.00009 -0.00011 0.00048 -0.00032 -0.00057 221 23 H 1S 0.00578 -0.01232 0.01767 -0.00717 0.00022 222 2S 0.00307 -0.00942 0.02021 0.00231 -0.01726 223 3PX -0.00007 -0.00029 0.00070 0.00005 -0.00130 224 3PY -0.00010 0.00020 -0.00055 0.00039 0.00009 225 3PZ 0.00027 -0.00055 0.00028 -0.00025 0.00040 51 52 53 54 55 51 3S 0.33839 52 3PX -0.05067 0.05330 53 3PY -0.04622 -0.00552 0.07866 54 3PZ 0.01120 -0.00523 -0.00031 0.05984 55 4XX -0.01019 0.00486 0.00230 0.00342 0.00336 56 4YY -0.00450 0.00104 -0.00471 0.00007 -0.00089 57 4ZZ -0.00359 -0.00241 0.00343 -0.00308 -0.00113 58 4XY -0.00399 0.00239 0.00086 -0.00043 0.00045 59 4XZ -0.00221 0.00094 -0.00062 -0.00051 0.00015 60 4YZ -0.00292 0.00023 0.00018 0.00348 0.00037 61 5 H 1S 0.00486 0.01894 0.00635 -0.00727 0.00217 62 2S -0.00845 0.02948 0.00049 -0.01337 0.00505 63 3PX 0.00092 0.00039 0.00005 0.00024 0.00001 64 3PY 0.00052 -0.00075 -0.00040 -0.00012 -0.00013 65 3PZ 0.00005 0.00000 -0.00029 0.00027 0.00000 66 6 H 1S 0.02436 0.00500 0.00439 0.01307 -0.00275 67 2S 0.02135 0.00276 -0.00363 0.01495 -0.00379 68 3PX -0.00011 0.00025 -0.00045 -0.00007 0.00004 69 3PY 0.00034 -0.00030 -0.00036 -0.00017 0.00003 70 3PZ 0.00052 0.00046 0.00000 -0.00005 -0.00004 71 7 O 1S 0.04116 0.00381 -0.00761 0.00897 -0.00618 72 2S -0.10268 -0.01369 0.01651 -0.02027 0.01503 73 2PX -0.08469 -0.03944 -0.01781 -0.05833 -0.00831 74 2PY -0.08083 -0.00445 0.05238 -0.01495 -0.01492 75 2PZ 0.00533 -0.11771 -0.01094 0.02297 -0.02815 76 3S -0.15315 -0.02444 0.00686 -0.03221 0.01549 77 3PX -0.03978 -0.01289 -0.01035 -0.03058 -0.00320 78 3PY -0.05766 -0.00597 0.03005 -0.01172 -0.01125 79 3PZ 0.00984 -0.07379 -0.00791 0.01278 -0.01960 80 4XX 0.00833 -0.00060 0.00259 0.00301 0.00001 81 4YY 0.00245 0.00121 -0.00244 0.00116 0.00076 82 4ZZ -0.00027 0.00048 0.00136 -0.00222 -0.00065 83 4XY 0.00793 0.00200 -0.00395 0.00283 0.00036 84 4XZ 0.00257 0.00130 0.00039 -0.00334 0.00033 85 4YZ 0.00104 0.00492 -0.00111 -0.00105 0.00080 86 8 H 1S 0.10463 -0.02407 0.03168 -0.08296 -0.01285 87 2S 0.03033 -0.01363 0.03026 -0.07049 -0.01225 88 3PX -0.00020 0.00147 -0.00058 -0.00078 0.00016 89 3PY -0.00381 0.00023 0.00224 0.00184 0.00044 90 3PZ 0.00795 -0.00152 0.00167 -0.00207 -0.00027 91 9 H 1S -0.05297 0.00205 0.01782 0.00049 0.00227 92 2S -0.04674 -0.00276 0.02167 0.00687 0.00391 93 3PX -0.00011 0.00038 -0.00011 0.00004 -0.00005 94 3PY 0.00144 -0.00011 -0.00228 -0.00056 -0.00031 95 3PZ -0.00168 0.00028 0.00087 0.00032 0.00004 96 10 C 1S 0.00388 -0.00200 -0.00207 -0.00045 0.00012 97 2S -0.01611 0.00148 0.00730 -0.00421 -0.00001 98 2PX -0.05194 0.02524 -0.01765 -0.01353 -0.00105 99 2PY -0.00447 0.01535 -0.00400 -0.00053 -0.00117 100 2PZ 0.04026 0.00049 -0.01595 0.01282 -0.00008 101 3S -0.03617 0.01364 0.02190 -0.00743 -0.00049 102 3PX -0.03776 0.01926 -0.01479 -0.01284 -0.00037 103 3PY -0.01331 0.01177 0.00184 -0.00540 -0.00162 104 3PZ 0.02182 -0.00541 -0.01006 0.00444 -0.00007 105 4XX 0.00089 -0.00010 -0.00040 0.00022 0.00000 106 4YY 0.00169 0.00044 -0.00145 -0.00012 -0.00008 107 4ZZ -0.00176 -0.00036 0.00157 0.00010 0.00006 108 4XY -0.00156 0.00097 -0.00097 -0.00008 -0.00008 109 4XZ -0.00053 0.00032 -0.00006 -0.00057 0.00002 110 4YZ 0.00066 -0.00168 0.00076 -0.00032 0.00015 111 11 C 1S 0.01423 -0.00493 0.00088 0.01075 0.00063 112 2S -0.01244 0.01540 -0.00716 -0.01186 -0.00155 113 2PX -0.03726 0.01733 -0.01162 0.00134 -0.00152 114 2PY -0.00524 -0.00524 -0.00051 -0.00793 -0.00038 115 2PZ 0.02591 -0.04089 0.01929 0.00297 0.00363 116 3S 0.01217 -0.00487 -0.00876 -0.01104 -0.00319 117 3PX -0.03460 0.01409 -0.01121 -0.00326 -0.00154 118 3PY -0.01706 0.00664 0.00508 -0.01145 -0.00171 119 3PZ 0.00776 -0.00788 0.00530 0.00467 0.00256 120 4XX 0.00085 -0.00031 -0.00001 0.00028 0.00005 121 4YY -0.00176 0.00087 0.00034 -0.00087 -0.00007 122 4ZZ 0.00199 -0.00135 0.00021 0.00134 0.00032 123 4XY 0.00310 -0.00164 0.00141 0.00118 0.00004 124 4XZ -0.00266 0.00100 -0.00058 -0.00236 0.00014 125 4YZ 0.00019 -0.00225 0.00121 -0.00017 0.00021 126 12 C 1S 0.02051 -0.00224 -0.00560 -0.00149 -0.00293 127 2S 0.01117 -0.00713 0.00698 0.02122 0.00544 128 2PX 0.10867 -0.03647 0.04301 0.06383 -0.00538 129 2PY -0.06934 0.03413 0.00854 -0.02558 -0.00475 130 2PZ -0.06278 0.06570 -0.03478 -0.02819 -0.00848 131 3S -0.02820 0.02009 0.01181 0.02445 0.01368 132 3PX 0.01584 -0.01417 0.02391 0.02408 -0.00182 133 3PY -0.00611 0.00117 -0.00148 -0.01034 -0.00440 134 3PZ -0.01335 0.02076 -0.02348 -0.01205 -0.00592 135 4XX 0.00508 -0.00172 0.00142 0.00265 0.00044 136 4YY -0.00399 0.00248 -0.00238 -0.00115 -0.00031 137 4ZZ 0.00127 -0.00059 0.00021 -0.00288 -0.00042 138 4XY -0.00589 0.00122 0.00151 -0.00283 0.00029 139 4XZ -0.01061 0.00325 -0.00321 -0.00119 0.00033 140 4YZ 0.00385 -0.00278 -0.00071 0.00075 0.00015 141 13 C 1S 0.01536 -0.00732 0.00128 -0.00036 -0.00212 142 2S -0.02861 0.00644 -0.00515 -0.00524 0.00428 143 2PX -0.06696 -0.00512 -0.02426 -0.02619 0.01129 144 2PY -0.00553 -0.00462 -0.00032 0.01329 0.00254 145 2PZ 0.03834 -0.00079 0.01251 -0.00179 0.00217 146 3S -0.03975 0.00215 -0.01496 -0.00711 0.00210 147 3PX -0.03853 -0.00579 -0.01029 -0.01515 0.00338 148 3PY -0.01631 0.00229 -0.00002 0.00542 0.00146 149 3PZ 0.01449 -0.00264 0.00851 -0.00393 -0.00012 150 4XX 0.00532 -0.00274 0.00133 0.00201 0.00017 151 4YY -0.00133 0.00134 -0.00005 -0.00082 -0.00016 152 4ZZ -0.00108 0.00099 -0.00087 -0.00016 -0.00020 153 4XY -0.00217 -0.00020 -0.00079 -0.00091 0.00029 154 4XZ -0.00405 0.00099 -0.00146 -0.00107 0.00041 155 4YZ 0.00183 0.00013 0.00005 -0.00007 0.00000 156 14 C 1S 0.00484 -0.00351 0.00014 0.00292 -0.00014 157 2S -0.01232 0.01087 0.00174 -0.00274 0.00017 158 2PX -0.02916 0.01699 0.01344 -0.00517 0.00028 159 2PY -0.01789 0.00577 0.00217 -0.01709 -0.00096 160 2PZ -0.03861 0.00900 -0.00156 -0.01212 -0.00091 161 3S -0.02106 0.01984 -0.00507 -0.01252 -0.00076 162 3PX -0.00832 0.00822 0.00142 -0.00358 0.00010 163 3PY -0.01229 0.00340 0.00667 -0.00746 -0.00041 164 3PZ -0.01343 0.00327 0.00230 -0.00451 -0.00011 165 4XX -0.00192 -0.00011 0.00101 -0.00006 -0.00010 166 4YY 0.00027 0.00044 -0.00111 -0.00052 0.00004 167 4ZZ 0.00216 -0.00094 0.00056 0.00086 0.00002 168 4XY -0.00200 -0.00065 -0.00058 -0.00063 0.00030 169 4XZ -0.00083 0.00048 0.00080 -0.00018 0.00004 170 4YZ 0.00147 -0.00031 0.00122 0.00051 0.00015 171 15 C 1S -0.00322 0.00120 -0.00454 -0.00159 -0.00041 172 2S -0.02569 0.00319 0.01855 -0.00678 0.00007 173 2PX -0.01446 -0.00980 0.02007 0.00133 0.00118 174 2PY -0.08013 0.00386 0.04590 -0.00179 0.00022 175 2PZ 0.01326 -0.01555 -0.01175 -0.00885 0.00018 176 3S -0.02616 0.00149 0.02516 -0.01504 0.00109 177 3PX -0.00199 -0.00378 0.00831 -0.00880 0.00079 178 3PY -0.02350 -0.00130 0.01021 0.00084 0.00165 179 3PZ 0.01245 -0.01166 -0.01694 -0.00514 -0.00126 180 4XX -0.00184 0.00108 0.00146 0.00052 -0.00006 181 4YY 0.00555 -0.00022 -0.00419 -0.00007 -0.00025 182 4ZZ -0.00187 -0.00065 0.00193 -0.00007 0.00010 183 4XY 0.00166 -0.00039 -0.00172 0.00077 -0.00024 184 4XZ -0.00050 0.00112 -0.00141 -0.00063 -0.00005 185 4YZ -0.00164 0.00004 0.00155 -0.00025 0.00015 186 16 H 1S -0.04241 0.02354 -0.00021 -0.00936 -0.00152 187 2S -0.04419 0.02513 -0.00943 -0.01398 -0.00338 188 3PX 0.00191 -0.00069 0.00127 0.00117 -0.00009 189 3PY 0.00117 -0.00052 -0.00049 -0.00011 -0.00005 190 3PZ -0.00069 0.00108 -0.00084 -0.00056 -0.00015 191 17 H 1S 0.00623 -0.02088 0.00945 -0.00382 0.00192 192 2S 0.01032 -0.02670 0.01228 0.00263 0.00307 193 3PX -0.00113 0.00067 -0.00035 -0.00011 -0.00002 194 3PY -0.00028 0.00043 -0.00029 0.00002 -0.00004 195 3PZ 0.00039 -0.00002 0.00009 0.00043 0.00003 196 18 H 1S 0.00837 0.00053 -0.00353 0.00448 -0.00001 197 2S 0.00256 0.00623 -0.00280 0.00314 -0.00048 198 3PX -0.00147 0.00069 -0.00041 -0.00048 -0.00003 199 3PY 0.00038 0.00007 -0.00008 0.00026 0.00002 200 3PZ -0.00002 0.00016 0.00008 0.00005 0.00000 201 19 H 1S 0.04846 -0.00157 -0.03077 -0.00218 -0.00071 202 2S 0.05896 -0.00238 -0.04643 0.00027 -0.00065 203 3PX -0.00059 -0.00015 0.00071 0.00004 0.00008 204 3PY 0.00090 -0.00001 -0.00049 -0.00013 0.00003 205 3PZ 0.00027 -0.00027 -0.00026 -0.00011 0.00000 206 20 H 1S -0.00535 -0.00353 -0.00762 0.00017 0.00027 207 2S -0.00673 -0.00721 -0.00721 0.00039 0.00085 208 3PX -0.00045 0.00023 -0.00023 -0.00001 0.00002 209 3PY 0.00008 0.00000 0.00005 -0.00017 -0.00005 210 3PZ -0.00048 0.00017 0.00013 -0.00020 -0.00005 211 21 H 1S 0.02654 -0.00519 0.00319 0.01084 0.00116 212 2S 0.03155 -0.01107 0.00855 0.01199 0.00162 213 3PX -0.00045 0.00030 0.00035 -0.00001 -0.00001 214 3PY 0.00022 0.00000 -0.00009 -0.00019 -0.00004 215 3PZ 0.00055 0.00004 -0.00001 0.00030 0.00005 216 22 H 1S 0.04383 -0.00127 0.01785 0.01730 -0.00300 217 2S 0.05553 -0.01004 0.02215 0.02022 -0.00338 218 3PX -0.00015 0.00031 0.00009 -0.00004 0.00011 219 3PY -0.00071 -0.00001 -0.00039 -0.00010 0.00008 220 3PZ 0.00003 -0.00011 -0.00025 -0.00047 0.00011 221 23 H 1S -0.03700 0.00453 -0.00975 0.00039 -0.00005 222 2S -0.02879 0.00348 -0.00569 -0.00311 -0.00220 223 3PX -0.00112 -0.00024 -0.00040 -0.00082 0.00017 224 3PY 0.00066 -0.00019 0.00028 0.00024 0.00004 225 3PZ -0.00131 0.00010 -0.00017 0.00017 0.00009 56 57 58 59 60 56 4YY 0.00191 57 4ZZ -0.00024 0.00195 58 4XY 0.00003 -0.00027 0.00131 59 4XZ -0.00023 0.00030 0.00048 0.00189 60 4YZ 0.00022 -0.00032 0.00017 0.00009 0.00086 61 5 H 1S 0.00012 -0.00267 0.00111 -0.00334 -0.00062 62 2S 0.00029 -0.00520 0.00209 -0.00630 -0.00082 63 3PX 0.00007 -0.00013 0.00008 -0.00007 0.00003 64 3PY -0.00002 0.00014 -0.00010 0.00010 -0.00005 65 3PZ 0.00002 -0.00002 0.00004 0.00002 0.00003 66 6 H 1S 0.00049 0.00060 0.00063 0.00160 0.00104 67 2S 0.00078 0.00184 0.00128 0.00446 0.00165 68 3PX 0.00003 -0.00005 0.00006 0.00000 0.00001 69 3PY -0.00003 0.00001 -0.00014 -0.00010 -0.00005 70 3PZ 0.00005 -0.00003 0.00008 -0.00003 0.00002 71 7 O 1S 0.00135 0.00267 -0.00473 -0.00371 -0.00195 72 2S -0.00298 -0.00530 0.01062 0.00829 0.00425 73 2PX 0.01019 0.00215 -0.01069 -0.02391 -0.00622 74 2PY 0.01460 0.00121 0.01571 -0.00557 0.00641 75 2PZ 0.00518 0.02273 -0.00514 0.01756 0.00200 76 3S 0.00137 -0.00725 0.01609 0.00892 0.00697 77 3PX 0.00620 -0.00102 -0.00550 -0.01625 -0.00327 78 3PY 0.01031 0.00156 0.00939 -0.00401 0.00374 79 3PZ 0.00352 0.01556 -0.00201 0.01372 0.00174 80 4XX -0.00044 -0.00007 0.00032 0.00032 0.00029 81 4YY -0.00063 -0.00008 -0.00115 0.00006 -0.00047 82 4ZZ 0.00011 0.00052 -0.00006 -0.00032 -0.00027 83 4XY -0.00027 -0.00044 0.00017 0.00104 0.00015 84 4XZ -0.00022 -0.00026 0.00021 -0.00005 -0.00024 85 4YZ 0.00006 -0.00095 0.00021 -0.00069 -0.00005 86 8 H 1S -0.00657 0.01075 -0.00165 0.00269 -0.00824 87 2S -0.00514 0.01351 -0.00097 0.00469 -0.00776 88 3PX -0.00006 -0.00006 0.00016 0.00022 -0.00004 89 3PY -0.00018 -0.00001 0.00001 -0.00008 0.00010 90 3PZ -0.00041 0.00010 -0.00005 0.00001 -0.00022 91 9 H 1S 0.00117 0.00064 -0.00022 0.00035 0.00741 92 2S -0.00248 0.00183 -0.00116 0.00079 0.00695 93 3PX 0.00007 -0.00001 -0.00010 -0.00005 0.00007 94 3PY 0.00034 -0.00010 -0.00004 0.00001 0.00013 95 3PZ 0.00020 -0.00007 0.00003 -0.00002 0.00018 96 10 C 1S -0.00018 -0.00012 0.00030 -0.00041 -0.00006 97 2S 0.00039 0.00004 -0.00070 0.00079 0.00067 98 2PX -0.00219 0.00416 0.00098 0.00047 -0.00187 99 2PY 0.00162 -0.00133 -0.00050 0.00145 -0.00036 100 2PZ 0.00109 -0.00118 0.00056 -0.00021 -0.00075 101 3S 0.00088 0.00118 -0.00109 0.00139 0.00117 102 3PX -0.00161 0.00282 0.00050 0.00048 -0.00113 103 3PY 0.00167 -0.00003 0.00015 0.00080 -0.00090 104 3PZ 0.00095 -0.00152 0.00005 -0.00049 -0.00064 105 4XX 0.00003 -0.00007 -0.00002 -0.00002 0.00000 106 4YY -0.00003 0.00007 -0.00003 -0.00005 0.00004 107 4ZZ -0.00004 0.00003 0.00016 -0.00005 -0.00014 108 4XY -0.00009 0.00013 -0.00010 -0.00009 0.00007 109 4XZ -0.00005 0.00004 -0.00009 0.00001 0.00015 110 4YZ 0.00012 -0.00033 -0.00019 0.00017 0.00015 111 11 C 1S 0.00014 -0.00238 -0.00024 0.00033 0.00036 112 2S -0.00100 0.00391 0.00073 -0.00129 -0.00098 113 2PX -0.00259 0.00333 -0.00133 -0.00176 0.00079 114 2PY -0.00162 0.00383 0.00138 -0.00189 -0.00073 115 2PZ 0.00340 -0.00916 -0.00224 0.00382 0.00129 116 3S -0.00314 0.00654 0.00012 0.00259 -0.00121 117 3PX -0.00150 0.00314 -0.00057 -0.00011 0.00055 118 3PY 0.00019 0.00246 0.00095 -0.00057 -0.00126 119 3PZ 0.00196 -0.00504 -0.00035 -0.00081 0.00087 120 4XX 0.00006 -0.00016 0.00003 0.00013 0.00001 121 4YY 0.00029 -0.00017 -0.00015 0.00014 0.00006 122 4ZZ -0.00034 -0.00002 -0.00005 -0.00049 0.00001 123 4XY 0.00005 -0.00019 -0.00008 -0.00009 0.00011 124 4XZ 0.00004 0.00007 0.00014 0.00021 -0.00014 125 4YZ -0.00008 -0.00029 0.00003 0.00011 -0.00003 126 12 C 1S 0.00109 0.00016 0.00292 0.00506 -0.00205 127 2S -0.00316 -0.00079 -0.00528 -0.00922 0.00363 128 2PX -0.00391 0.00029 -0.00534 -0.01126 0.00437 129 2PY 0.01035 -0.00122 -0.00453 0.00588 0.00364 130 2PZ 0.00299 0.01106 0.00503 0.00347 -0.00211 131 3S -0.00373 -0.00678 -0.00468 -0.01627 0.00399 132 3PX -0.00113 0.00049 -0.00150 -0.00475 0.00290 133 3PY 0.00324 0.00240 -0.00287 0.00589 0.00122 134 3PZ 0.00257 0.00507 0.00313 0.00299 -0.00045 135 4XX -0.00047 -0.00027 0.00022 0.00046 0.00010 136 4YY 0.00084 -0.00029 -0.00012 0.00027 0.00014 137 4ZZ -0.00033 0.00063 0.00016 0.00003 -0.00041 138 4XY -0.00008 0.00022 0.00013 0.00040 -0.00013 139 4XZ 0.00018 0.00012 0.00019 0.00037 0.00000 140 4YZ 0.00014 -0.00056 -0.00015 -0.00015 0.00010 141 13 C 1S 0.00029 0.00035 -0.00038 -0.00082 -0.00011 142 2S -0.00124 -0.00136 0.00073 0.00172 0.00006 143 2PX -0.00290 -0.00401 0.00145 0.00270 -0.00095 144 2PY -0.00102 -0.00079 0.00018 0.00048 -0.00099 145 2PZ -0.00077 -0.00064 0.00007 -0.00049 -0.00074 146 3S -0.00047 0.00070 0.00211 0.00455 0.00083 147 3PX -0.00043 -0.00064 0.00118 0.00282 -0.00046 148 3PY -0.00004 -0.00060 0.00079 0.00137 -0.00009 149 3PZ -0.00057 0.00108 0.00062 0.00201 -0.00051 150 4XX -0.00025 -0.00016 -0.00023 -0.00050 0.00004 151 4YY 0.00024 0.00000 -0.00007 0.00017 0.00010 152 4ZZ -0.00001 0.00027 0.00013 0.00018 -0.00009 153 4XY 0.00008 -0.00017 -0.00007 0.00009 0.00005 154 4XZ -0.00010 0.00000 0.00014 0.00012 -0.00003 155 4YZ 0.00010 -0.00005 -0.00005 0.00003 0.00004 156 14 C 1S -0.00003 -0.00030 -0.00013 -0.00046 -0.00014 157 2S 0.00019 0.00076 -0.00011 0.00064 0.00013 158 2PX -0.00070 0.00083 -0.00036 0.00090 0.00047 159 2PY 0.00148 -0.00035 0.00029 0.00093 0.00104 160 2PZ 0.00022 0.00104 0.00022 0.00030 -0.00013 161 3S 0.00044 0.00186 -0.00057 0.00296 0.00050 162 3PX -0.00084 0.00093 -0.00031 0.00103 0.00051 163 3PY 0.00124 -0.00056 0.00004 0.00090 0.00089 164 3PZ -0.00030 0.00058 -0.00053 0.00014 0.00031 165 4XX 0.00003 0.00007 0.00019 -0.00001 -0.00020 166 4YY -0.00001 -0.00005 -0.00005 0.00002 0.00007 167 4ZZ -0.00004 -0.00003 -0.00012 -0.00003 0.00009 168 4XY -0.00007 -0.00014 0.00012 0.00007 -0.00009 169 4XZ -0.00005 0.00002 -0.00007 0.00004 0.00006 170 4YZ -0.00008 -0.00005 0.00004 -0.00002 -0.00006 171 15 C 1S -0.00039 -0.00028 -0.00082 -0.00024 0.00106 172 2S 0.00045 0.00059 0.00165 0.00100 -0.00191 173 2PX 0.00072 -0.00056 0.00457 0.00075 -0.00498 174 2PY 0.00087 0.00005 0.00349 0.00078 -0.00276 175 2PZ -0.00079 -0.00053 -0.00379 -0.00060 0.00359 176 3S -0.00057 -0.00015 0.00172 -0.00098 -0.00422 177 3PX -0.00080 0.00080 0.00205 0.00078 -0.00282 178 3PY -0.00003 -0.00139 0.00181 -0.00159 -0.00187 179 3PZ 0.00120 -0.00058 -0.00149 -0.00003 0.00195 180 4XX 0.00007 0.00011 0.00002 0.00011 -0.00022 181 4YY 0.00014 -0.00016 -0.00017 -0.00010 0.00012 182 4ZZ -0.00007 0.00008 -0.00002 0.00010 0.00022 183 4XY 0.00031 -0.00019 0.00013 -0.00010 -0.00019 184 4XZ -0.00023 0.00021 -0.00016 0.00002 0.00001 185 4YZ -0.00026 0.00015 -0.00014 0.00006 0.00009 186 16 H 1S 0.00676 -0.00184 -0.00475 -0.00005 0.00381 187 2S 0.00859 -0.00264 -0.00217 0.00120 0.00292 188 3PX -0.00012 0.00004 -0.00008 -0.00019 0.00007 189 3PY -0.00011 0.00004 0.00022 0.00019 -0.00019 190 3PZ 0.00005 0.00018 0.00008 0.00004 -0.00006 191 17 H 1S 0.00003 -0.00217 -0.00048 0.00040 0.00014 192 2S -0.00053 -0.00320 -0.00085 0.00034 0.00062 193 3PX -0.00007 0.00008 -0.00003 -0.00006 0.00001 194 3PY -0.00004 0.00011 0.00004 -0.00006 -0.00001 195 3PZ 0.00001 -0.00009 -0.00003 0.00000 0.00001 196 18 H 1S -0.00026 0.00092 0.00083 -0.00054 -0.00063 197 2S -0.00062 0.00189 0.00165 -0.00079 -0.00144 198 3PX -0.00006 0.00011 0.00002 0.00002 -0.00004 199 3PY 0.00003 -0.00005 -0.00001 0.00004 0.00000 200 3PZ 0.00000 -0.00003 0.00001 0.00000 -0.00001 201 19 H 1S 0.00042 -0.00055 -0.00165 -0.00046 0.00112 202 2S 0.00132 -0.00204 -0.00151 -0.00152 0.00150 203 3PX -0.00003 0.00000 0.00008 0.00003 -0.00009 204 3PY 0.00000 -0.00001 -0.00001 -0.00001 0.00000 205 3PZ 0.00001 -0.00003 -0.00006 -0.00002 0.00007 206 20 H 1S 0.00012 0.00015 0.00073 -0.00008 -0.00086 207 2S 0.00007 -0.00043 0.00150 -0.00016 -0.00121 208 3PX 0.00000 0.00002 -0.00001 0.00001 0.00001 209 3PY 0.00004 0.00001 0.00001 -0.00001 0.00000 210 3PZ 0.00002 0.00001 -0.00001 0.00001 0.00002 211 21 H 1S -0.00055 -0.00045 -0.00043 -0.00019 0.00012 212 2S -0.00093 -0.00082 -0.00080 -0.00034 0.00065 213 3PX -0.00001 0.00004 -0.00002 0.00001 0.00004 214 3PY 0.00003 0.00001 -0.00001 0.00001 0.00002 215 3PZ -0.00002 0.00000 0.00000 0.00000 -0.00002 216 22 H 1S 0.00016 0.00095 -0.00081 -0.00168 0.00014 217 2S 0.00028 0.00033 -0.00149 -0.00353 0.00013 218 3PX -0.00001 -0.00004 0.00003 0.00005 -0.00002 219 3PY -0.00003 -0.00001 0.00001 0.00005 -0.00003 220 3PZ -0.00001 -0.00006 0.00001 0.00004 -0.00002 221 23 H 1S -0.00026 0.00072 0.00074 0.00138 -0.00008 222 2S -0.00023 0.00262 0.00091 0.00188 -0.00074 223 3PX -0.00007 -0.00004 0.00001 0.00010 -0.00004 224 3PY -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 225 3PZ -0.00002 -0.00004 0.00001 0.00004 0.00001 61 62 63 64 65 61 5 H 1S 0.22815 62 2S 0.19774 0.21584 63 3PX 0.00123 0.00051 0.00012 64 3PY 0.00000 0.00000 0.00000 0.00008 65 3PZ -0.00863 -0.00561 -0.00006 0.00000 0.00047 66 6 H 1S -0.04196 -0.08675 0.00394 0.00000 -0.00132 67 2S -0.08419 -0.11803 0.00264 0.00000 0.00120 68 3PX -0.00055 0.00198 -0.00014 0.00000 0.00023 69 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 70 3PZ 0.00451 0.00320 0.00008 0.00000 -0.00019 71 7 O 1S 0.00759 0.00147 0.00038 -0.00015 0.00060 72 2S -0.01802 -0.00357 -0.00086 0.00029 -0.00087 73 2PX 0.01315 0.04873 -0.00053 0.00013 -0.00135 74 2PY 0.01124 0.02976 0.00173 -0.00248 0.00184 75 2PZ -0.08015 -0.16548 -0.00193 0.00436 -0.00085 76 3S -0.03939 -0.01378 -0.00101 -0.00025 0.00018 77 3PX 0.01665 0.04511 -0.00025 -0.00054 -0.00063 78 3PY 0.00641 0.01906 0.00091 -0.00143 0.00106 79 3PZ -0.06916 -0.12565 -0.00122 0.00280 0.00011 80 4XX -0.00241 -0.00371 0.00014 -0.00001 0.00011 81 4YY 0.00029 -0.00150 -0.00010 0.00009 -0.00022 82 4ZZ 0.00496 0.00513 0.00000 0.00002 -0.00010 83 4XY -0.00022 -0.00062 -0.00007 0.00003 0.00012 84 4XZ 0.00317 0.00365 0.00007 -0.00002 -0.00012 85 4YZ -0.00167 0.00310 0.00009 -0.00017 0.00028 86 8 H 1S -0.00899 -0.02068 -0.00066 0.00077 -0.00017 87 2S -0.02166 -0.03691 -0.00103 0.00097 0.00000 88 3PX 0.00053 0.00065 0.00001 0.00000 -0.00001 89 3PY 0.00040 0.00059 0.00001 -0.00001 0.00000 90 3PZ 0.00018 -0.00001 0.00000 0.00001 -0.00001 91 9 H 1S -0.00899 -0.02068 -0.00066 -0.00077 -0.00017 92 2S -0.02166 -0.03690 -0.00103 -0.00097 0.00000 93 3PX 0.00053 0.00065 0.00001 0.00000 -0.00001 94 3PY -0.00040 -0.00059 -0.00001 -0.00001 0.00000 95 3PZ 0.00018 -0.00001 0.00000 -0.00001 -0.00001 96 10 C 1S 0.00150 0.00337 0.00031 0.00007 -0.00019 97 2S -0.00319 -0.00258 -0.00034 -0.00008 0.00031 98 2PX -0.01157 0.03076 -0.00226 0.00006 0.00064 99 2PY -0.00183 -0.00583 0.00006 0.00011 0.00026 100 2PZ 0.00004 0.00397 0.00018 0.00000 -0.00004 101 3S -0.01102 -0.02101 -0.00055 -0.00071 0.00022 102 3PX -0.01002 0.01741 -0.00159 -0.00008 0.00044 103 3PY -0.00041 -0.00209 0.00007 -0.00003 0.00003 104 3PZ 0.00603 0.01206 0.00027 0.00030 -0.00003 105 4XX 0.00086 0.00069 0.00002 0.00000 -0.00004 106 4YY -0.00014 -0.00004 0.00000 0.00001 0.00002 107 4ZZ 0.00018 0.00077 0.00000 0.00001 0.00000 108 4XY -0.00040 0.00149 -0.00010 -0.00001 0.00002 109 4XZ -0.00007 -0.00018 0.00001 0.00000 0.00000 110 4YZ -0.00007 -0.00033 0.00001 0.00000 0.00000 111 11 C 1S 0.00150 0.00337 0.00031 -0.00007 -0.00019 112 2S -0.00319 -0.00258 -0.00034 0.00008 0.00031 113 2PX -0.01157 0.03076 -0.00226 -0.00006 0.00064 114 2PY 0.00183 0.00583 -0.00006 0.00011 -0.00026 115 2PZ 0.00004 0.00397 0.00018 0.00000 -0.00004 116 3S -0.01102 -0.02101 -0.00055 0.00071 0.00022 117 3PX -0.01002 0.01741 -0.00159 0.00008 0.00044 118 3PY 0.00041 0.00208 -0.00007 -0.00003 -0.00003 119 3PZ 0.00603 0.01206 0.00027 -0.00030 -0.00003 120 4XX 0.00086 0.00069 0.00002 0.00000 -0.00004 121 4YY -0.00014 -0.00004 0.00000 -0.00001 0.00002 122 4ZZ 0.00018 0.00077 0.00000 -0.00001 0.00000 123 4XY 0.00040 -0.00149 0.00010 -0.00001 -0.00002 124 4XZ -0.00007 -0.00018 0.00001 0.00000 0.00000 125 4YZ 0.00007 0.00033 -0.00001 0.00000 0.00000 126 12 C 1S -0.00250 -0.00534 -0.00005 0.00014 0.00000 127 2S 0.00349 0.00715 -0.00008 -0.00021 -0.00005 128 2PX 0.00689 0.01359 -0.00007 -0.00024 0.00005 129 2PY -0.00233 -0.00488 0.00011 0.00021 -0.00006 130 2PZ -0.00552 -0.01279 -0.00005 0.00033 0.00013 131 3S 0.03421 0.06535 0.00026 -0.00112 -0.00029 132 3PX -0.00114 0.00280 0.00002 -0.00023 0.00015 133 3PY -0.01875 -0.03392 -0.00021 0.00050 0.00014 134 3PZ -0.01062 -0.01840 0.00008 0.00023 0.00014 135 4XX -0.00059 -0.00104 0.00000 0.00000 0.00001 136 4YY 0.00011 0.00016 0.00001 0.00000 0.00000 137 4ZZ -0.00007 -0.00067 -0.00003 0.00002 -0.00002 138 4XY -0.00022 -0.00109 0.00001 0.00001 -0.00001 139 4XZ -0.00068 0.00060 -0.00008 0.00000 0.00002 140 4YZ 0.00020 0.00082 0.00001 -0.00001 -0.00001 141 13 C 1S 0.00091 -0.00007 0.00004 0.00002 -0.00005 142 2S -0.00113 0.00194 -0.00011 -0.00006 0.00004 143 2PX -0.00297 -0.00236 -0.00004 -0.00013 0.00000 144 2PY -0.00040 0.00082 -0.00013 0.00000 0.00004 145 2PZ -0.00371 0.00042 -0.00025 0.00003 0.00002 146 3S -0.01661 -0.01688 -0.00031 -0.00004 0.00035 147 3PX -0.00789 -0.01106 -0.00008 0.00000 0.00010 148 3PY -0.00275 -0.00021 -0.00013 0.00002 0.00011 149 3PZ -0.00740 -0.01121 -0.00011 0.00020 0.00007 150 4XX -0.00003 0.00051 -0.00003 -0.00001 0.00000 151 4YY -0.00012 0.00010 -0.00001 0.00001 0.00000 152 4ZZ -0.00003 -0.00102 0.00003 0.00001 0.00000 153 4XY 0.00001 -0.00006 0.00001 -0.00001 0.00000 154 4XZ -0.00003 -0.00044 0.00002 0.00000 0.00000 155 4YZ -0.00019 -0.00016 0.00000 0.00000 0.00000 156 14 C 1S 0.00091 -0.00007 0.00004 -0.00002 -0.00005 157 2S -0.00113 0.00194 -0.00011 0.00006 0.00004 158 2PX -0.00297 -0.00236 -0.00004 0.00013 0.00000 159 2PY 0.00040 -0.00082 0.00013 0.00000 -0.00004 160 2PZ -0.00371 0.00042 -0.00025 -0.00003 0.00002 161 3S -0.01661 -0.01688 -0.00031 0.00004 0.00035 162 3PX -0.00789 -0.01106 -0.00008 0.00000 0.00010 163 3PY 0.00275 0.00021 0.00013 0.00002 -0.00011 164 3PZ -0.00740 -0.01120 -0.00011 -0.00020 0.00007 165 4XX -0.00003 0.00051 -0.00003 0.00001 0.00000 166 4YY -0.00012 0.00010 -0.00001 -0.00001 0.00000 167 4ZZ -0.00003 -0.00102 0.00003 -0.00001 0.00000 168 4XY -0.00001 0.00006 -0.00001 -0.00001 0.00000 169 4XZ -0.00003 -0.00044 0.00002 0.00000 0.00000 170 4YZ 0.00019 0.00016 0.00000 0.00000 0.00000 171 15 C 1S -0.00250 -0.00534 -0.00005 -0.00014 0.00000 172 2S 0.00349 0.00715 -0.00008 0.00021 -0.00005 173 2PX 0.00689 0.01359 -0.00007 0.00024 0.00005 174 2PY 0.00233 0.00489 -0.00011 0.00021 0.00006 175 2PZ -0.00552 -0.01279 -0.00005 -0.00033 0.00013 176 3S 0.03421 0.06535 0.00026 0.00112 -0.00029 177 3PX -0.00114 0.00281 0.00002 0.00023 0.00015 178 3PY 0.01875 0.03391 0.00021 0.00050 -0.00014 179 3PZ -0.01062 -0.01840 0.00008 -0.00023 0.00014 180 4XX -0.00059 -0.00104 0.00000 0.00000 0.00001 181 4YY 0.00011 0.00016 0.00001 0.00000 0.00000 182 4ZZ -0.00007 -0.00067 -0.00003 -0.00002 -0.00002 183 4XY 0.00022 0.00109 -0.00001 0.00001 0.00001 184 4XZ -0.00068 0.00060 -0.00008 0.00000 0.00002 185 4YZ -0.00020 -0.00082 -0.00001 -0.00001 0.00001 186 16 H 1S 0.00142 0.00293 0.00010 0.00003 -0.00004 187 2S 0.00449 0.00908 0.00024 0.00001 -0.00003 188 3PX 0.00022 0.00025 0.00000 -0.00001 0.00000 189 3PY -0.00016 -0.00033 0.00000 0.00000 0.00000 190 3PZ -0.00004 -0.00008 0.00000 0.00001 0.00000 191 17 H 1S -0.00089 0.00444 -0.00016 0.00005 0.00004 192 2S 0.00199 0.00619 -0.00010 0.00005 -0.00009 193 3PX -0.00017 0.00092 -0.00005 -0.00001 0.00001 194 3PY 0.00005 -0.00002 0.00001 0.00000 0.00000 195 3PZ 0.00006 -0.00011 0.00001 -0.00001 0.00000 196 18 H 1S -0.00089 0.00444 -0.00016 -0.00005 0.00004 197 2S 0.00199 0.00619 -0.00010 -0.00005 -0.00009 198 3PX -0.00017 0.00092 -0.00005 0.00001 0.00001 199 3PY -0.00005 0.00002 -0.00001 0.00000 0.00000 200 3PZ 0.00006 -0.00011 0.00001 0.00001 0.00000 201 19 H 1S 0.00142 0.00293 0.00010 -0.00003 -0.00004 202 2S 0.00449 0.00907 0.00024 -0.00001 -0.00003 203 3PX 0.00022 0.00025 0.00000 0.00001 0.00000 204 3PY 0.00016 0.00033 0.00000 0.00000 0.00000 205 3PZ -0.00004 -0.00008 0.00000 -0.00001 0.00000 206 20 H 1S -0.00002 0.00329 -0.00016 -0.00004 0.00003 207 2S 0.00400 0.00733 -0.00005 0.00001 -0.00006 208 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 209 3PY 0.00006 0.00011 0.00000 0.00000 0.00000 210 3PZ -0.00008 -0.00016 0.00000 0.00000 0.00000 211 21 H 1S 0.00103 -0.00232 0.00012 0.00000 0.00001 212 2S -0.00175 -0.01176 0.00022 -0.00015 -0.00002 213 3PX -0.00021 -0.00025 -0.00001 0.00000 0.00000 214 3PY -0.00004 -0.00019 0.00001 0.00000 0.00000 215 3PZ 0.00002 0.00008 0.00000 0.00000 0.00000 216 22 H 1S -0.00002 0.00329 -0.00016 0.00004 0.00003 217 2S 0.00400 0.00733 -0.00005 -0.00001 -0.00006 218 3PX 0.00000 0.00007 0.00000 0.00000 0.00000 219 3PY -0.00006 -0.00011 0.00000 0.00000 0.00000 220 3PZ -0.00008 -0.00016 0.00000 0.00000 0.00000 221 23 H 1S 0.00103 -0.00232 0.00012 0.00000 0.00001 222 2S -0.00175 -0.01176 0.00022 0.00015 -0.00002 223 3PX -0.00021 -0.00025 -0.00001 0.00000 0.00000 224 3PY 0.00004 0.00019 -0.00001 0.00000 0.00000 225 3PZ 0.00002 0.00008 0.00000 0.00000 0.00000 66 67 68 69 70 66 6 H 1S 0.22845 67 2S 0.18891 0.18288 68 3PX -0.00865 -0.00580 0.00046 69 3PY 0.00000 0.00000 0.00000 0.00006 70 3PZ 0.00206 0.00092 -0.00010 0.00000 0.00014 71 7 O 1S 0.01144 0.00773 0.00062 -0.00042 0.00034 72 2S -0.02763 -0.01921 -0.00092 0.00085 -0.00086 73 2PX -0.05216 -0.08980 -0.00134 0.00318 -0.00086 74 2PY 0.01396 0.03545 0.00215 -0.00289 0.00181 75 2PZ 0.03304 0.07923 -0.00139 -0.00076 -0.00062 76 3S -0.04726 -0.02339 0.00014 0.00051 -0.00115 77 3PX -0.04123 -0.06344 -0.00021 0.00188 -0.00043 78 3PY 0.00549 0.01893 0.00131 -0.00181 0.00106 79 3PZ 0.03242 0.06878 -0.00088 -0.00087 -0.00053 80 4XX 0.00739 0.00759 -0.00013 -0.00006 0.00006 81 4YY -0.00039 -0.00296 -0.00024 0.00014 -0.00011 82 4ZZ -0.00246 -0.00281 0.00011 -0.00001 0.00010 83 4XY -0.00276 0.00006 0.00028 -0.00008 -0.00002 84 4XZ 0.00073 -0.00071 -0.00008 0.00004 0.00007 85 4YZ -0.00004 -0.00079 0.00012 0.00001 -0.00005 86 8 H 1S 0.00151 0.00324 -0.00035 0.00010 -0.00021 87 2S 0.00449 0.01289 -0.00041 -0.00003 -0.00042 88 3PX 0.00042 0.00052 0.00000 -0.00001 0.00002 89 3PY -0.00010 -0.00045 0.00000 0.00000 0.00000 90 3PZ 0.00011 -0.00015 -0.00001 0.00000 0.00000 91 9 H 1S 0.00151 0.00324 -0.00035 -0.00010 -0.00021 92 2S 0.00449 0.01289 -0.00041 0.00003 -0.00042 93 3PX 0.00042 0.00052 0.00000 0.00001 0.00002 94 3PY 0.00010 0.00045 0.00000 0.00000 0.00000 95 3PZ 0.00011 -0.00015 -0.00001 0.00000 0.00000 96 10 C 1S -0.00048 -0.00019 -0.00013 0.00003 0.00014 97 2S 0.00098 0.00072 0.00007 -0.00003 -0.00011 98 2PX 0.00849 0.02920 0.00010 -0.00019 -0.00012 99 2PY 0.00194 0.00485 0.00002 -0.00001 0.00000 100 2PZ 0.00171 0.00144 -0.00010 0.00008 0.00009 101 3S 0.00201 0.00682 0.00003 0.00019 -0.00024 102 3PX 0.00713 0.02407 0.00008 -0.00003 -0.00006 103 3PY 0.00245 0.00372 -0.00006 0.00000 0.00004 104 3PZ -0.00228 -0.00597 0.00003 -0.00005 0.00010 105 4XX -0.00012 -0.00008 0.00000 0.00001 0.00002 106 4YY 0.00005 0.00003 0.00000 -0.00001 0.00000 107 4ZZ -0.00027 -0.00081 0.00000 -0.00002 -0.00001 108 4XY 0.00039 0.00141 0.00001 0.00001 0.00000 109 4XZ 0.00017 0.00045 0.00000 0.00002 0.00001 110 4YZ 0.00005 0.00008 0.00000 -0.00001 0.00000 111 11 C 1S -0.00048 -0.00019 -0.00013 -0.00003 0.00014 112 2S 0.00098 0.00072 0.00007 0.00003 -0.00011 113 2PX 0.00849 0.02920 0.00010 0.00019 -0.00012 114 2PY -0.00195 -0.00485 -0.00002 -0.00001 0.00000 115 2PZ 0.00171 0.00144 -0.00010 -0.00008 0.00009 116 3S 0.00201 0.00682 0.00003 -0.00019 -0.00024 117 3PX 0.00713 0.02408 0.00008 0.00003 -0.00006 118 3PY -0.00245 -0.00372 0.00006 0.00000 -0.00004 119 3PZ -0.00228 -0.00597 0.00003 0.00005 0.00010 120 4XX -0.00012 -0.00008 0.00000 -0.00001 0.00002 121 4YY 0.00005 0.00003 0.00000 0.00001 0.00000 122 4ZZ -0.00026 -0.00081 0.00000 0.00002 -0.00001 123 4XY -0.00039 -0.00141 -0.00001 0.00001 0.00000 124 4XZ 0.00017 0.00045 0.00000 -0.00002 0.00001 125 4YZ -0.00005 -0.00008 0.00000 -0.00001 0.00000 126 12 C 1S 0.00295 0.00596 0.00002 -0.00014 0.00009 127 2S -0.00507 -0.01091 0.00000 0.00031 -0.00018 128 2PX -0.01068 -0.02779 -0.00007 0.00088 -0.00041 129 2PY 0.00202 0.00617 -0.00001 -0.00006 0.00015 130 2PZ 0.00568 0.01105 0.00013 -0.00024 0.00011 131 3S -0.02875 -0.05259 0.00033 0.00085 -0.00010 132 3PX -0.00260 -0.00893 -0.00010 0.00029 -0.00018 133 3PY 0.01174 0.02142 -0.00022 -0.00011 -0.00011 134 3PZ 0.01273 0.02017 -0.00012 -0.00026 0.00018 135 4XX 0.00163 0.00233 -0.00002 -0.00004 0.00001 136 4YY -0.00045 -0.00015 0.00002 0.00001 0.00001 137 4ZZ -0.00061 -0.00080 0.00000 0.00001 -0.00002 138 4XY 0.00034 0.00064 -0.00001 -0.00003 0.00001 139 4XZ 0.00078 0.00227 0.00001 -0.00002 0.00001 140 4YZ -0.00042 -0.00049 0.00001 0.00001 0.00000 141 13 C 1S -0.00231 -0.00479 0.00001 0.00008 -0.00004 142 2S 0.00453 0.00928 -0.00004 -0.00015 0.00009 143 2PX 0.00844 0.01843 -0.00005 -0.00048 0.00021 144 2PY 0.00211 0.00370 0.00008 -0.00011 0.00000 145 2PZ 0.00340 0.00848 -0.00007 -0.00002 0.00000 146 3S 0.02130 0.03787 -0.00023 -0.00057 0.00021 147 3PX 0.00868 0.01727 -0.00007 -0.00042 0.00011 148 3PY 0.00546 0.00905 -0.00001 -0.00010 0.00005 149 3PZ 0.00661 0.01132 -0.00014 -0.00020 -0.00002 150 4XX -0.00054 -0.00086 0.00000 0.00003 -0.00002 151 4YY 0.00032 0.00059 -0.00001 0.00000 0.00001 152 4ZZ 0.00021 -0.00001 0.00000 -0.00001 0.00000 153 4XY 0.00001 0.00000 0.00000 -0.00003 0.00000 154 4XZ 0.00044 0.00073 0.00000 -0.00003 0.00001 155 4YZ 0.00012 0.00030 0.00000 0.00000 0.00000 156 14 C 1S -0.00231 -0.00479 0.00001 -0.00008 -0.00004 157 2S 0.00453 0.00928 -0.00004 0.00015 0.00009 158 2PX 0.00844 0.01843 -0.00005 0.00048 0.00021 159 2PY -0.00211 -0.00370 -0.00008 -0.00011 0.00000 160 2PZ 0.00340 0.00848 -0.00007 0.00002 0.00000 161 3S 0.02130 0.03787 -0.00023 0.00057 0.00021 162 3PX 0.00867 0.01727 -0.00007 0.00042 0.00011 163 3PY -0.00547 -0.00905 0.00001 -0.00010 -0.00005 164 3PZ 0.00661 0.01132 -0.00014 0.00020 -0.00002 165 4XX -0.00054 -0.00086 0.00000 -0.00003 -0.00002 166 4YY 0.00032 0.00059 -0.00001 0.00000 0.00001 167 4ZZ 0.00021 -0.00001 0.00000 0.00001 0.00000 168 4XY -0.00001 0.00000 0.00000 -0.00003 0.00000 169 4XZ 0.00044 0.00073 0.00000 0.00003 0.00001 170 4YZ -0.00012 -0.00030 0.00000 0.00000 0.00000 171 15 C 1S 0.00295 0.00596 0.00002 0.00014 0.00009 172 2S -0.00507 -0.01090 0.00000 -0.00031 -0.00018 173 2PX -0.01068 -0.02779 -0.00007 -0.00088 -0.00041 174 2PY -0.00202 -0.00617 0.00001 -0.00006 -0.00015 175 2PZ 0.00568 0.01105 0.00013 0.00024 0.00011 176 3S -0.02875 -0.05258 0.00033 -0.00085 -0.00010 177 3PX -0.00260 -0.00893 -0.00010 -0.00029 -0.00018 178 3PY -0.01174 -0.02142 0.00022 -0.00011 0.00011 179 3PZ 0.01273 0.02017 -0.00012 0.00026 0.00018 180 4XX 0.00163 0.00233 -0.00002 0.00004 0.00001 181 4YY -0.00045 -0.00015 0.00002 -0.00001 0.00001 182 4ZZ -0.00061 -0.00080 0.00000 -0.00001 -0.00002 183 4XY -0.00034 -0.00064 0.00001 -0.00003 -0.00001 184 4XZ 0.00078 0.00227 0.00001 0.00002 0.00001 185 4YZ 0.00042 0.00049 -0.00001 0.00001 0.00000 186 16 H 1S -0.00273 -0.00242 0.00007 0.00012 0.00006 187 2S -0.00398 -0.00247 0.00020 -0.00005 0.00021 188 3PX -0.00023 -0.00055 0.00000 0.00001 -0.00001 189 3PY 0.00014 0.00027 0.00000 0.00000 0.00000 190 3PZ -0.00005 0.00001 0.00001 0.00000 0.00000 191 17 H 1S 0.00055 -0.00039 -0.00003 -0.00002 -0.00003 192 2S -0.00057 -0.00189 -0.00002 -0.00001 0.00001 193 3PX 0.00017 0.00067 0.00000 0.00001 0.00000 194 3PY -0.00005 -0.00013 0.00000 0.00000 0.00000 195 3PZ -0.00007 -0.00011 0.00000 0.00000 0.00000 196 18 H 1S 0.00055 -0.00039 -0.00003 0.00002 -0.00003 197 2S -0.00057 -0.00189 -0.00002 0.00001 0.00001 198 3PX 0.00017 0.00067 0.00000 -0.00001 0.00000 199 3PY 0.00005 0.00013 0.00000 0.00000 0.00000 200 3PZ -0.00007 -0.00011 0.00000 0.00000 0.00000 201 19 H 1S -0.00273 -0.00242 0.00007 -0.00012 0.00006 202 2S -0.00397 -0.00247 0.00020 0.00005 0.00021 203 3PX -0.00023 -0.00055 0.00000 -0.00001 -0.00001 204 3PY -0.00014 -0.00027 0.00000 0.00000 0.00000 205 3PZ -0.00005 0.00001 0.00001 0.00000 0.00000 206 20 H 1S -0.00236 -0.00424 0.00001 -0.00025 -0.00010 207 2S -0.00891 -0.01470 0.00009 -0.00038 -0.00015 208 3PX 0.00013 0.00026 0.00000 0.00000 0.00000 209 3PY -0.00014 -0.00028 0.00000 0.00000 0.00000 210 3PZ 0.00013 0.00023 0.00000 0.00000 0.00000 211 21 H 1S 0.00090 -0.00017 0.00003 0.00009 0.00003 212 2S 0.00106 -0.00106 -0.00002 0.00012 -0.00004 213 3PX 0.00020 0.00044 0.00000 0.00001 0.00000 214 3PY 0.00002 0.00001 0.00000 0.00000 0.00000 215 3PZ 0.00006 0.00012 0.00000 0.00000 0.00000 216 22 H 1S -0.00236 -0.00424 0.00001 0.00025 -0.00010 217 2S -0.00891 -0.01470 0.00009 0.00038 -0.00015 218 3PX 0.00013 0.00026 0.00000 0.00000 0.00000 219 3PY 0.00014 0.00028 0.00000 0.00000 0.00000 220 3PZ 0.00013 0.00023 0.00000 0.00000 0.00000 221 23 H 1S 0.00090 -0.00017 0.00003 -0.00009 0.00003 222 2S 0.00106 -0.00106 -0.00002 -0.00012 -0.00004 223 3PX 0.00020 0.00044 0.00000 -0.00001 0.00000 224 3PY -0.00002 -0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00006 0.00012 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 O 1S 2.07586 72 2S -0.17673 0.49615 73 2PX -0.01625 0.03477 0.59318 74 2PY -0.03748 0.06906 0.02541 0.66287 75 2PZ 0.00292 -0.01154 -0.11858 0.05622 0.77329 76 3S -0.25130 0.60230 0.07352 0.21182 0.00893 77 3PX -0.00927 0.01911 0.35751 0.03216 -0.14025 78 3PY -0.02487 0.04625 0.03936 0.42949 0.05647 79 3PZ 0.00250 -0.01013 -0.12076 0.05868 0.52755 80 4XX -0.01626 -0.00082 -0.01628 0.00423 0.00198 81 4YY -0.01230 -0.00910 0.00299 -0.03885 -0.00558 82 4ZZ -0.01212 -0.00955 0.00387 0.00538 0.00112 83 4XY 0.00182 -0.00396 -0.02432 -0.01044 0.00321 84 4XZ -0.00333 0.00707 0.00235 -0.00110 -0.01157 85 4YZ 0.00121 -0.00236 0.00389 0.00113 -0.02948 86 8 H 1S 0.01209 -0.02773 0.00129 -0.00822 0.06383 87 2S 0.01199 -0.02625 -0.00432 -0.00517 0.12020 88 3PX -0.00073 0.00162 -0.00347 -0.00130 -0.00252 89 3PY 0.00009 0.00010 -0.00075 -0.00058 -0.00160 90 3PZ -0.00032 0.00035 -0.00223 -0.00095 -0.00126 91 9 H 1S -0.00239 0.00618 -0.01369 -0.01132 -0.00119 92 2S -0.00222 0.00646 -0.02535 -0.03132 0.00416 93 3PX 0.00018 -0.00059 0.00023 0.00130 -0.00018 94 3PY 0.00008 -0.00037 0.00117 0.00143 0.00177 95 3PZ 0.00007 -0.00005 -0.00037 -0.00024 -0.00062 96 10 C 1S 0.00025 -0.00025 0.00097 0.00067 -0.00120 97 2S -0.00021 0.00069 -0.00237 -0.00097 0.00339 98 2PX 0.00126 -0.00192 -0.00017 0.00636 -0.00125 99 2PY 0.00036 0.00152 0.00204 0.00424 -0.00043 100 2PZ 0.00029 -0.00079 0.00255 0.00430 0.00063 101 3S -0.00238 0.00712 0.00043 -0.00345 -0.01999 102 3PX 0.00014 0.00026 0.00204 0.00304 -0.00604 103 3PY -0.00005 0.00086 0.00595 0.01056 -0.00550 104 3PZ 0.00241 -0.00622 0.00552 0.00187 0.00570 105 4XX 0.00012 -0.00048 -0.00003 0.00002 -0.00022 106 4YY -0.00002 -0.00006 0.00055 0.00086 0.00020 107 4ZZ 0.00001 -0.00015 -0.00054 -0.00047 -0.00058 108 4XY 0.00020 -0.00045 0.00117 0.00010 -0.00095 109 4XZ -0.00007 0.00005 0.00006 -0.00007 -0.00011 110 4YZ -0.00016 0.00023 -0.00075 -0.00016 0.00045 111 11 C 1S -0.00043 0.00172 -0.00259 -0.00114 -0.00135 112 2S 0.00167 -0.00296 0.01447 0.00228 -0.01336 113 2PX 0.00323 -0.00688 0.01831 0.00156 -0.01337 114 2PY 0.00085 -0.00392 0.00374 -0.00306 -0.00260 115 2PZ -0.00295 0.00299 -0.01359 -0.00368 -0.00013 116 3S 0.00568 -0.01136 -0.03228 -0.01744 0.07633 117 3PX 0.00079 -0.00189 0.00261 0.00760 0.01261 118 3PY 0.00035 -0.00142 0.01170 0.00785 -0.01126 119 3PZ -0.00462 0.00846 0.01610 0.00987 -0.04198 120 4XX -0.00009 0.00023 -0.00147 0.00004 0.00062 121 4YY 0.00022 -0.00036 0.00078 -0.00078 -0.00134 122 4ZZ 0.00046 -0.00098 0.00186 -0.00137 -0.00293 123 4XY 0.00005 -0.00005 0.00033 -0.00048 -0.00013 124 4XZ -0.00027 0.00046 -0.00095 0.00081 0.00018 125 4YZ -0.00016 0.00020 -0.00027 -0.00019 -0.00055 126 12 C 1S -0.00203 0.00427 -0.01806 0.00520 0.01902 127 2S 0.00600 -0.01149 0.03224 -0.01370 -0.02590 128 2PX 0.01217 -0.02544 0.07281 -0.01463 -0.05291 129 2PY 0.00123 -0.00319 -0.01173 -0.00479 0.02022 130 2PZ 0.00024 0.00114 -0.02073 0.01144 0.02753 131 3S -0.00356 0.01164 0.12253 -0.03821 -0.22534 132 3PX -0.00287 0.00449 0.04087 0.02371 -0.01835 133 3PY 0.00925 -0.02001 -0.04751 -0.02466 0.09144 134 3PZ -0.00386 0.00657 -0.02487 0.03398 0.05762 135 4XX -0.00109 0.00244 -0.01081 -0.00117 0.00245 136 4YY 0.00002 0.00009 0.00220 -0.00040 -0.00011 137 4ZZ 0.00021 -0.00042 0.00233 -0.00006 0.00077 138 4XY -0.00011 0.00043 -0.00300 0.00024 0.00205 139 4XZ -0.00024 0.00061 -0.00161 0.00015 0.00148 140 4YZ -0.00018 0.00013 0.00172 0.00043 -0.00045 141 13 C 1S 0.00129 -0.00382 0.01009 -0.00159 -0.00122 142 2S -0.00287 0.00666 -0.02416 -0.00582 -0.00314 143 2PX -0.00823 0.01586 -0.04935 -0.00135 0.01042 144 2PY -0.00224 0.00551 -0.01261 0.00154 0.00194 145 2PZ -0.00009 0.00267 -0.01098 0.00252 0.01366 146 3S -0.00651 0.00834 -0.05409 0.05099 0.06832 147 3PX -0.00389 0.00431 -0.03230 0.02420 0.04178 148 3PY -0.00445 0.01008 -0.01902 0.00276 0.00407 149 3PZ -0.00115 0.00376 -0.03150 0.00641 0.04258 150 4XX 0.00037 -0.00056 0.00340 -0.00053 -0.00049 151 4YY 0.00018 -0.00016 -0.00098 -0.00082 0.00021 152 4ZZ 0.00007 0.00015 -0.00193 -0.00091 0.00071 153 4XY -0.00028 0.00049 -0.00124 0.00007 0.00056 154 4XZ -0.00032 0.00058 -0.00297 0.00018 0.00064 155 4YZ -0.00008 0.00024 -0.00033 0.00058 0.00102 156 14 C 1S -0.00033 0.00062 0.00267 0.00190 -0.00015 157 2S 0.00117 -0.00249 -0.00447 -0.00032 -0.00054 158 2PX 0.00103 -0.00315 -0.00733 -0.00352 -0.00130 159 2PY 0.00030 -0.00130 -0.00271 -0.00288 0.00246 160 2PZ 0.00000 -0.00124 -0.00233 -0.00254 0.00146 161 3S -0.00100 0.00293 -0.01753 -0.02023 0.00784 162 3PX -0.00044 0.00128 -0.00707 -0.01416 0.00178 163 3PY -0.00070 0.00210 -0.00579 -0.01042 -0.00244 164 3PZ 0.00112 -0.00314 0.00013 -0.00845 -0.00420 165 4XX -0.00007 0.00021 0.00013 0.00004 0.00021 166 4YY -0.00001 -0.00004 -0.00033 0.00031 -0.00026 167 4ZZ 0.00000 0.00002 -0.00025 0.00035 0.00027 168 4XY -0.00030 0.00069 -0.00149 -0.00007 0.00026 169 4XZ 0.00003 -0.00011 -0.00043 -0.00039 -0.00030 170 4YZ 0.00001 0.00013 -0.00053 -0.00024 -0.00009 171 15 C 1S -0.00016 -0.00046 0.00164 0.00137 0.00267 172 2S -0.00075 0.00219 -0.00960 -0.00468 -0.00131 173 2PX -0.00111 0.00639 -0.01379 -0.00631 -0.00296 174 2PY -0.00077 0.00349 -0.00918 -0.00950 -0.00733 175 2PZ -0.00067 -0.00177 0.00697 0.00636 0.00659 176 3S 0.00832 -0.01717 0.00617 -0.00378 -0.02229 177 3PX 0.00074 0.00025 -0.00564 -0.01382 -0.00138 178 3PY 0.00190 -0.00321 0.01318 -0.00666 -0.02082 179 3PZ -0.00159 0.00014 0.01042 0.01566 0.01862 180 4XX 0.00030 -0.00063 -0.00119 -0.00019 -0.00015 181 4YY 0.00006 -0.00043 0.00166 0.00206 0.00135 182 4ZZ -0.00014 0.00037 -0.00149 -0.00152 0.00080 183 4XY 0.00010 -0.00027 0.00165 0.00193 0.00013 184 4XZ 0.00006 -0.00032 0.00029 0.00087 0.00048 185 4YZ 0.00005 -0.00002 -0.00120 -0.00107 -0.00012 186 16 H 1S 0.00231 -0.00499 0.01554 -0.00553 -0.00457 187 2S -0.00522 0.01006 0.02082 0.02928 -0.00269 188 3PX 0.00032 -0.00042 0.00082 0.00004 -0.00082 189 3PY 0.00001 0.00002 -0.00081 -0.00037 0.00047 190 3PZ 0.00010 -0.00015 -0.00008 -0.00029 0.00009 191 17 H 1S -0.00064 -0.00078 0.00037 -0.00415 -0.00894 192 2S -0.00017 -0.00133 -0.00594 -0.01009 -0.00431 193 3PX 0.00010 -0.00020 0.00073 0.00004 -0.00101 194 3PY 0.00003 -0.00005 0.00022 -0.00004 -0.00002 195 3PZ 0.00005 -0.00006 -0.00008 -0.00008 0.00008 196 18 H 1S 0.00010 -0.00051 0.00027 0.00077 0.00075 197 2S -0.00016 0.00057 0.00144 0.00302 -0.00471 198 3PX 0.00003 -0.00007 -0.00016 0.00018 0.00007 199 3PY -0.00003 0.00012 -0.00023 -0.00003 0.00014 200 3PZ 0.00000 0.00002 0.00001 -0.00008 -0.00022 201 19 H 1S 0.00018 -0.00185 0.00885 0.01096 0.00495 202 2S -0.00117 0.00078 0.02438 0.01374 -0.00318 203 3PX -0.00005 0.00023 -0.00066 -0.00076 -0.00023 204 3PY -0.00005 0.00012 0.00019 -0.00008 -0.00033 205 3PZ -0.00001 0.00000 0.00019 0.00019 -0.00004 206 20 H 1S -0.00096 0.00247 -0.00084 0.00070 0.00130 207 2S -0.00242 0.00597 -0.00076 -0.00160 -0.00102 208 3PX 0.00000 -0.00002 -0.00008 0.00002 -0.00001 209 3PY 0.00004 -0.00011 0.00026 -0.00001 0.00009 210 3PZ 0.00002 -0.00011 -0.00002 0.00020 0.00025 211 21 H 1S 0.00028 0.00039 -0.00091 0.00076 -0.00082 212 2S 0.00007 0.00090 -0.00208 -0.00412 -0.00123 213 3PX 0.00004 -0.00012 -0.00007 0.00015 0.00021 214 3PY 0.00004 -0.00011 0.00015 0.00014 0.00020 215 3PZ 0.00002 -0.00001 -0.00005 -0.00009 -0.00011 216 22 H 1S 0.00320 -0.00502 0.01945 0.00087 -0.00420 217 2S 0.00434 -0.00839 0.04424 0.00373 -0.01501 218 3PX -0.00009 0.00021 -0.00069 0.00005 -0.00011 219 3PY -0.00004 0.00011 -0.00068 -0.00009 0.00028 220 3PZ -0.00009 0.00025 -0.00066 -0.00023 0.00025 221 23 H 1S -0.00136 0.00184 -0.00854 -0.00167 -0.00334 222 2S 0.00090 -0.00285 -0.01387 -0.00304 0.01850 223 3PX -0.00014 0.00032 -0.00113 -0.00045 0.00066 224 3PY 0.00008 -0.00013 0.00017 -0.00008 -0.00017 225 3PZ -0.00005 0.00003 -0.00038 0.00003 -0.00018 76 77 78 79 80 76 3S 0.78415 77 3PX 0.04315 0.22554 78 3PY 0.13816 0.03210 0.28141 79 3PZ 0.00706 -0.11854 0.04981 0.36599 80 4XX -0.00213 -0.00931 0.00179 0.00263 0.00112 81 4YY -0.01878 0.00099 -0.02479 -0.00534 -0.00033 82 4ZZ -0.01074 0.00234 0.00368 0.00063 -0.00001 83 4XY -0.00677 -0.01443 -0.00746 0.00351 0.00043 84 4XZ 0.00732 0.00212 -0.00101 -0.00776 0.00001 85 4YZ -0.00246 0.00503 0.00003 -0.01948 -0.00002 86 8 H 1S -0.05663 -0.01018 -0.00328 0.05236 0.00156 87 2S -0.05118 -0.01953 0.00159 0.08987 0.00006 88 3PX 0.00147 -0.00194 -0.00100 -0.00132 0.00003 89 3PY -0.00040 -0.00035 -0.00059 -0.00141 0.00005 90 3PZ -0.00114 -0.00123 -0.00080 -0.00053 0.00027 91 9 H 1S 0.01776 -0.00902 -0.01024 0.00080 0.00040 92 2S 0.01417 -0.01536 -0.02425 0.00413 0.00096 93 3PX -0.00074 0.00019 0.00090 -0.00012 0.00001 94 3PY 0.00070 0.00066 0.00114 0.00137 -0.00007 95 3PZ -0.00014 -0.00020 -0.00022 -0.00043 0.00003 96 10 C 1S -0.00225 0.00070 0.00170 -0.00188 0.00032 97 2S 0.00158 -0.00247 -0.00125 0.00356 0.00015 98 2PX -0.01341 -0.00206 0.01475 0.00431 -0.00079 99 2PY -0.01043 0.00465 0.00495 0.00092 0.00053 100 2PZ -0.00561 0.00463 0.00300 -0.00044 -0.00014 101 3S 0.00438 0.00461 -0.00472 -0.01080 0.00016 102 3PX -0.00449 0.00040 0.00865 -0.00006 -0.00077 103 3PY -0.00370 0.00546 0.00778 -0.00249 -0.00009 104 3PZ -0.00616 0.00230 0.00168 0.00240 -0.00024 105 4XX -0.00049 0.00004 0.00001 -0.00025 -0.00002 106 4YY -0.00035 0.00045 0.00079 0.00022 -0.00001 107 4ZZ -0.00018 -0.00059 -0.00040 -0.00048 0.00000 108 4XY -0.00097 0.00084 0.00050 -0.00056 -0.00001 109 4XZ 0.00042 -0.00001 -0.00019 0.00000 -0.00001 110 4YZ 0.00147 -0.00076 -0.00034 0.00028 0.00001 111 11 C 1S -0.00207 -0.00019 -0.00050 -0.00190 0.00026 112 2S -0.00923 0.01049 0.00336 -0.00749 -0.00033 113 2PX -0.02165 0.01293 0.01071 -0.00740 0.00028 114 2PY 0.00392 -0.00094 -0.00282 -0.00209 -0.00090 115 2PZ 0.02887 -0.01441 -0.00873 -0.00269 0.00009 116 3S -0.01998 -0.02827 -0.00857 0.05488 0.00031 117 3PX -0.00883 0.00033 0.01211 0.01125 -0.00005 118 3PY -0.00076 0.00700 0.00525 -0.00676 -0.00065 119 3PZ 0.01953 0.01302 0.00377 -0.03075 -0.00015 120 4XX 0.00041 -0.00095 -0.00004 0.00043 0.00000 121 4YY -0.00045 0.00056 -0.00058 -0.00076 -0.00005 122 4ZZ -0.00114 0.00129 -0.00099 -0.00252 0.00004 123 4XY 0.00016 0.00039 -0.00082 -0.00044 0.00009 124 4XZ 0.00160 -0.00102 0.00045 0.00050 -0.00016 125 4YZ 0.00164 -0.00062 -0.00033 -0.00057 0.00001 126 12 C 1S 0.00673 -0.01281 0.00438 0.01678 -0.00090 127 2S -0.02307 0.02558 -0.00996 -0.02493 0.00131 128 2PX -0.07171 0.06334 -0.00856 -0.04977 0.00601 129 2PY -0.00639 -0.00738 -0.00386 0.02178 -0.00160 130 2PZ -0.01355 -0.01071 0.01370 0.03073 -0.00215 131 3S -0.00213 0.09652 -0.02770 -0.16871 -0.00112 132 3PX -0.00258 0.03153 0.01579 -0.01809 0.00213 133 3PY -0.02677 -0.03699 -0.01580 0.06818 0.00015 134 3PZ 0.01157 -0.01701 0.02512 0.04709 -0.00034 135 4XX 0.00202 -0.00659 -0.00122 0.00207 0.00043 136 4YY 0.00072 0.00146 -0.00001 0.00017 -0.00025 137 4ZZ -0.00057 0.00092 0.00013 0.00057 -0.00010 138 4XY 0.00129 -0.00265 -0.00011 0.00182 -0.00016 139 4XZ 0.00248 -0.00172 0.00047 0.00140 -0.00034 140 4YZ 0.00180 0.00091 0.00016 -0.00072 0.00000 141 13 C 1S -0.00283 0.00607 -0.00088 -0.00209 -0.00005 142 2S 0.01523 -0.01850 -0.00457 -0.00061 -0.00056 143 2PX 0.05970 -0.04606 -0.00509 0.00759 -0.00254 144 2PY 0.01154 -0.00790 -0.00074 0.00114 -0.00016 145 2PZ -0.00928 -0.00370 0.00226 0.01280 0.00052 146 3S 0.03363 -0.04296 0.03456 0.05271 -0.00029 147 3PX 0.03127 -0.03056 0.01458 0.03065 -0.00127 148 3PY 0.01580 -0.01220 0.00063 0.00431 0.00014 149 3PZ -0.00071 -0.02180 0.00440 0.03287 0.00073 150 4XX -0.00134 0.00243 -0.00032 -0.00094 0.00012 151 4YY -0.00086 -0.00054 -0.00045 0.00041 0.00000 152 4ZZ -0.00002 -0.00124 -0.00066 0.00067 0.00000 153 4XY 0.00185 -0.00120 -0.00005 0.00044 -0.00009 154 4XZ 0.00209 -0.00236 -0.00004 0.00060 -0.00011 155 4YZ -0.00013 0.00000 0.00044 0.00092 0.00000 156 14 C 1S 0.00269 0.00169 0.00094 -0.00066 -0.00001 157 2S -0.00899 -0.00211 0.00031 0.00094 0.00002 158 2PX -0.00846 -0.00424 -0.00503 0.00040 0.00007 159 2PY 0.00033 -0.00449 -0.00109 0.00290 -0.00022 160 2PZ 0.00434 -0.00517 -0.00165 0.00174 -0.00007 161 3S -0.00168 -0.01003 -0.01431 0.01040 0.00041 162 3PX -0.00004 -0.00377 -0.01142 0.00261 0.00022 163 3PY 0.00088 -0.00448 -0.00723 -0.00117 -0.00006 164 3PZ -0.00153 -0.00025 -0.00682 -0.00253 0.00027 165 4XX 0.00013 -0.00010 0.00008 0.00010 0.00000 166 4YY 0.00010 -0.00025 0.00036 -0.00008 -0.00002 167 4ZZ 0.00007 0.00005 0.00005 0.00012 0.00005 168 4XY 0.00213 -0.00144 -0.00011 0.00014 -0.00006 169 4XZ -0.00024 -0.00022 -0.00047 -0.00017 0.00002 170 4YZ -0.00062 -0.00014 -0.00021 -0.00006 0.00003 171 15 C 1S 0.00396 0.00110 0.00042 0.00211 0.00015 172 2S -0.00136 -0.00863 -0.00367 0.00001 -0.00008 173 2PX -0.00104 -0.01214 -0.00172 -0.00297 0.00005 174 2PY 0.00253 -0.00936 -0.00967 -0.00637 0.00052 175 2PZ 0.01807 0.00215 0.00313 0.00498 -0.00014 176 3S -0.03247 -0.00381 -0.00006 -0.01714 -0.00142 177 3PX -0.00292 -0.00609 -0.00920 0.00004 -0.00013 178 3PY -0.00385 0.00578 -0.00473 -0.01745 -0.00049 179 3PZ 0.02088 0.00480 0.00924 0.01353 -0.00008 180 4XX -0.00194 -0.00056 -0.00020 -0.00007 0.00010 181 4YY 0.00009 0.00124 0.00179 0.00097 -0.00007 182 4ZZ 0.00072 -0.00108 -0.00128 0.00060 0.00002 183 4XY 0.00001 0.00114 0.00166 0.00003 -0.00005 184 4XZ -0.00059 0.00025 0.00089 0.00058 -0.00004 185 4YZ -0.00047 -0.00081 -0.00085 -0.00003 0.00007 186 16 H 1S -0.00919 0.01276 -0.00362 -0.00087 -0.00100 187 2S 0.01883 0.01592 0.02031 0.00197 -0.00152 188 3PX -0.00140 0.00085 0.00002 -0.00079 0.00013 189 3PY 0.00029 -0.00071 -0.00020 0.00036 -0.00002 190 3PZ -0.00045 -0.00002 -0.00007 0.00023 -0.00005 191 17 H 1S 0.01398 -0.00380 -0.00565 -0.00772 -0.00021 192 2S 0.01343 -0.00814 -0.01008 -0.00577 0.00008 193 3PX -0.00060 0.00055 0.00026 -0.00064 -0.00001 194 3PY -0.00029 0.00019 0.00004 0.00000 -0.00001 195 3PZ -0.00031 0.00003 -0.00005 0.00000 0.00002 196 18 H 1S -0.00186 0.00046 0.00037 0.00045 -0.00023 197 2S -0.00412 0.00212 0.00241 -0.00323 -0.00029 198 3PX -0.00037 -0.00019 0.00039 0.00019 -0.00002 199 3PY -0.00003 -0.00008 -0.00003 0.00010 0.00001 200 3PZ -0.00020 0.00007 -0.00003 -0.00018 0.00001 201 19 H 1S 0.00017 0.00700 0.01013 0.00450 -0.00064 202 2S 0.00970 0.01817 0.01216 -0.00210 -0.00096 203 3PX -0.00006 -0.00048 -0.00051 -0.00020 0.00002 204 3PY 0.00015 0.00014 -0.00002 -0.00019 -0.00002 205 3PZ 0.00037 0.00009 0.00013 -0.00002 -0.00001 206 20 H 1S 0.00678 -0.00220 0.00178 0.00061 -0.00018 207 2S 0.01410 -0.00315 -0.00035 -0.00193 -0.00048 208 3PX 0.00003 -0.00007 0.00001 0.00000 0.00000 209 3PY -0.00024 0.00015 0.00005 0.00007 0.00000 210 3PZ -0.00003 -0.00006 0.00010 0.00019 0.00000 211 21 H 1S -0.00504 0.00273 -0.00008 -0.00083 0.00023 212 2S -0.00205 0.00209 -0.00477 -0.00167 0.00051 213 3PX -0.00028 0.00000 0.00007 0.00018 0.00001 214 3PY -0.00009 0.00009 0.00010 0.00016 0.00000 215 3PZ -0.00028 0.00007 -0.00005 -0.00007 0.00000 216 22 H 1S -0.02797 0.02038 0.00223 -0.00277 0.00144 217 2S -0.03037 0.03676 0.00375 -0.01321 0.00128 218 3PX 0.00020 -0.00039 0.00000 0.00005 -0.00001 219 3PY 0.00053 -0.00057 -0.00011 0.00020 -0.00003 220 3PZ 0.00062 -0.00055 -0.00021 0.00022 -0.00002 221 23 H 1S 0.01224 -0.00871 -0.00200 -0.00312 -0.00049 222 2S 0.00224 -0.01312 -0.00274 0.01268 -0.00022 223 3PX 0.00111 -0.00109 -0.00037 0.00049 -0.00004 224 3PY -0.00035 0.00018 -0.00006 -0.00014 0.00001 225 3PZ 0.00041 -0.00034 -0.00002 -0.00015 -0.00002 81 82 83 84 85 81 4YY 0.00273 82 4ZZ -0.00011 0.00072 83 4XY 0.00040 -0.00026 0.00150 84 4XZ -0.00001 -0.00002 -0.00012 0.00053 85 4YZ 0.00001 -0.00008 -0.00003 0.00037 0.00134 86 8 H 1S -0.00053 0.00481 -0.00176 0.00487 -0.00252 87 2S -0.00016 0.00488 -0.00205 0.00256 -0.00477 88 3PX 0.00003 -0.00002 0.00018 0.00011 0.00010 89 3PY 0.00006 -0.00002 -0.00010 -0.00010 -0.00001 90 3PZ -0.00003 0.00007 0.00005 0.00026 0.00003 91 9 H 1S 0.00025 -0.00086 -0.00112 -0.00133 -0.00062 92 2S 0.00127 -0.00157 -0.00064 -0.00182 -0.00111 93 3PX -0.00006 0.00001 -0.00001 -0.00001 0.00003 94 3PY -0.00009 -0.00004 0.00007 -0.00002 0.00001 95 3PZ 0.00002 0.00001 -0.00004 -0.00002 0.00000 96 10 C 1S 0.00000 0.00023 0.00002 -0.00001 0.00016 97 2S 0.00024 0.00013 -0.00011 -0.00007 -0.00005 98 2PX -0.00127 0.00240 0.00009 -0.00082 0.00063 99 2PY 0.00096 0.00099 0.00008 0.00014 0.00025 100 2PZ 0.00005 -0.00041 0.00022 0.00011 0.00011 101 3S 0.00092 -0.00002 -0.00079 0.00048 0.00055 102 3PX -0.00088 0.00148 0.00010 -0.00040 0.00067 103 3PY 0.00002 0.00064 -0.00036 0.00044 0.00038 104 3PZ -0.00014 0.00000 0.00021 -0.00003 -0.00004 105 4XX -0.00001 -0.00001 0.00003 0.00000 0.00000 106 4YY -0.00002 0.00003 0.00001 -0.00001 0.00003 107 4ZZ -0.00001 0.00000 -0.00003 0.00001 -0.00001 108 4XY -0.00006 0.00005 -0.00001 -0.00007 0.00007 109 4XZ -0.00003 -0.00004 0.00000 0.00001 0.00002 110 4YZ -0.00003 -0.00013 0.00005 -0.00003 -0.00001 111 11 C 1S 0.00019 -0.00012 0.00008 0.00010 0.00005 112 2S 0.00027 0.00135 -0.00069 0.00019 0.00068 113 2PX -0.00121 0.00134 -0.00053 -0.00159 0.00100 114 2PY -0.00092 -0.00010 -0.00031 0.00003 -0.00003 115 2PZ -0.00065 -0.00303 0.00102 -0.00035 -0.00004 116 3S 0.00058 0.00117 0.00117 -0.00086 -0.00293 117 3PX -0.00131 0.00107 0.00001 -0.00123 -0.00001 118 3PY -0.00051 0.00068 -0.00082 0.00058 0.00046 119 3PZ -0.00051 -0.00122 -0.00039 0.00032 0.00162 120 4XX -0.00002 -0.00004 0.00008 0.00002 -0.00004 121 4YY 0.00009 0.00000 -0.00001 0.00005 0.00008 122 4ZZ 0.00005 -0.00006 -0.00008 -0.00003 0.00007 123 4XY 0.00006 -0.00012 -0.00004 0.00001 -0.00004 124 4XZ -0.00005 0.00006 0.00003 0.00009 0.00002 125 4YZ -0.00007 -0.00010 0.00001 -0.00002 -0.00001 126 12 C 1S -0.00069 0.00024 0.00073 0.00014 -0.00045 127 2S 0.00151 -0.00009 -0.00168 -0.00079 0.00054 128 2PX 0.00104 -0.00080 -0.00404 -0.00182 0.00087 129 2PY 0.00132 0.00033 0.00085 0.00029 0.00040 130 2PZ -0.00003 0.00308 0.00120 0.00058 0.00003 131 3S 0.00396 -0.00058 -0.00498 0.00137 0.00752 132 3PX -0.00136 -0.00050 -0.00297 -0.00103 0.00027 133 3PY 0.00140 0.00002 0.00222 -0.00097 -0.00290 134 3PZ -0.00224 0.00103 0.00115 -0.00018 -0.00132 135 4XX -0.00008 -0.00022 0.00041 -0.00004 -0.00015 136 4YY 0.00012 -0.00003 0.00009 -0.00001 0.00011 137 4ZZ -0.00004 0.00017 -0.00016 0.00015 -0.00006 138 4XY 0.00000 0.00008 -0.00001 0.00007 -0.00011 139 4XZ -0.00004 0.00002 0.00014 -0.00012 0.00001 140 4YZ -0.00009 -0.00018 0.00003 -0.00002 0.00003 141 13 C 1S -0.00039 -0.00036 -0.00038 0.00009 0.00004 142 2S -0.00011 -0.00067 0.00124 0.00000 0.00015 143 2PX -0.00111 -0.00157 0.00232 0.00045 -0.00033 144 2PY -0.00015 0.00014 0.00061 0.00008 -0.00026 145 2PZ 0.00061 0.00100 0.00020 0.00011 -0.00067 146 3S -0.00382 -0.00060 0.00174 -0.00138 -0.00195 147 3PX -0.00198 -0.00047 0.00104 -0.00035 -0.00132 148 3PY -0.00051 -0.00015 0.00080 -0.00004 -0.00014 149 3PZ -0.00028 0.00050 0.00079 -0.00013 -0.00164 150 4XX 0.00006 0.00000 -0.00017 -0.00006 -0.00004 151 4YY 0.00006 0.00000 0.00006 0.00000 0.00003 152 4ZZ 0.00004 0.00002 0.00009 0.00004 -0.00002 153 4XY -0.00001 -0.00003 0.00005 0.00001 -0.00001 154 4XZ -0.00003 -0.00003 0.00013 0.00002 -0.00001 155 4YZ 0.00001 0.00004 0.00002 0.00001 -0.00002 156 14 C 1S -0.00007 -0.00006 -0.00004 0.00004 -0.00005 157 2S 0.00011 0.00019 0.00004 -0.00009 0.00012 158 2PX -0.00011 -0.00037 0.00022 0.00005 0.00017 159 2PY 0.00007 -0.00038 0.00008 -0.00006 0.00011 160 2PZ -0.00054 -0.00037 0.00009 -0.00011 -0.00005 161 3S 0.00029 -0.00015 0.00091 0.00023 0.00010 162 3PX 0.00025 -0.00051 0.00045 0.00011 -0.00001 163 3PY 0.00068 -0.00034 0.00021 0.00007 0.00006 164 3PZ 0.00019 -0.00044 -0.00013 -0.00001 0.00006 165 4XX -0.00001 0.00007 -0.00006 0.00001 -0.00005 166 4YY -0.00002 -0.00005 0.00005 -0.00001 0.00004 167 4ZZ 0.00001 -0.00003 0.00000 0.00000 -0.00001 168 4XY -0.00003 -0.00003 0.00007 0.00002 -0.00002 169 4XZ 0.00001 -0.00004 0.00002 0.00001 0.00002 170 4YZ 0.00006 0.00005 -0.00001 0.00001 -0.00002 171 15 C 1S -0.00024 -0.00046 0.00035 -0.00011 0.00007 172 2S 0.00024 0.00046 -0.00034 0.00018 -0.00037 173 2PX 0.00099 0.00205 -0.00084 0.00052 -0.00078 174 2PY 0.00035 0.00097 -0.00085 0.00036 -0.00051 175 2PZ -0.00114 -0.00160 0.00068 -0.00043 0.00037 176 3S 0.00065 0.00246 -0.00104 0.00073 0.00053 177 3PX 0.00069 0.00130 -0.00056 0.00068 -0.00033 178 3PY 0.00012 0.00106 -0.00064 0.00031 0.00045 179 3PZ -0.00175 -0.00116 0.00027 -0.00038 -0.00013 180 4XX 0.00004 0.00007 -0.00002 0.00004 -0.00002 181 4YY -0.00007 -0.00006 0.00012 -0.00003 0.00005 182 4ZZ 0.00006 -0.00002 -0.00001 -0.00002 -0.00008 183 4XY -0.00007 0.00006 0.00003 -0.00001 0.00004 184 4XZ -0.00009 0.00002 0.00005 -0.00004 0.00004 185 4YZ 0.00006 0.00002 -0.00003 0.00000 -0.00003 186 16 H 1S 0.00141 0.00012 -0.00005 -0.00006 0.00098 187 2S -0.00082 0.00013 -0.00003 0.00023 0.00125 188 3PX 0.00000 -0.00001 -0.00008 -0.00003 0.00000 189 3PY -0.00002 -0.00001 0.00005 0.00001 -0.00003 190 3PZ 0.00003 0.00005 0.00003 0.00002 0.00002 191 17 H 1S -0.00059 -0.00123 0.00009 -0.00027 0.00023 192 2S -0.00036 -0.00157 0.00037 -0.00050 -0.00015 193 3PX -0.00002 0.00004 -0.00002 -0.00002 0.00005 194 3PY 0.00001 0.00003 -0.00001 0.00001 0.00000 195 3PZ 0.00003 0.00000 0.00000 0.00001 -0.00001 196 18 H 1S -0.00018 -0.00006 -0.00013 0.00005 -0.00006 197 2S -0.00019 0.00037 -0.00030 0.00029 0.00003 198 3PX -0.00004 0.00007 0.00001 -0.00002 0.00001 199 3PY 0.00001 -0.00001 0.00001 0.00000 -0.00001 200 3PZ 0.00002 0.00001 0.00000 0.00001 0.00001 201 19 H 1S -0.00044 -0.00050 0.00060 -0.00019 0.00041 202 2S -0.00086 -0.00067 0.00076 -0.00014 0.00098 203 3PX 0.00005 0.00004 -0.00001 0.00001 -0.00002 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 205 3PZ -0.00002 -0.00004 0.00002 -0.00001 0.00002 206 20 H 1S -0.00014 0.00027 -0.00003 -0.00003 -0.00018 207 2S -0.00007 0.00021 -0.00002 0.00010 -0.00025 208 3PX -0.00001 -0.00001 0.00001 0.00000 0.00000 209 3PY 0.00001 0.00001 -0.00002 0.00000 -0.00001 210 3PZ -0.00002 -0.00002 0.00000 0.00000 0.00000 211 21 H 1S 0.00044 0.00027 -0.00004 0.00004 -0.00003 212 2S 0.00074 -0.00018 -0.00012 0.00003 -0.00019 213 3PX -0.00001 0.00000 -0.00001 -0.00001 -0.00001 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00002 0.00002 0.00000 0.00000 0.00000 216 22 H 1S 0.00064 0.00087 -0.00098 -0.00027 -0.00005 217 2S 0.00066 0.00085 -0.00207 -0.00023 0.00020 218 3PX 0.00001 0.00001 0.00003 0.00001 0.00000 219 3PY -0.00001 -0.00001 0.00004 0.00001 -0.00001 220 3PZ 0.00001 -0.00001 0.00003 0.00002 -0.00001 221 23 H 1S -0.00053 -0.00060 0.00051 0.00002 0.00019 222 2S -0.00027 -0.00007 0.00043 0.00011 -0.00069 223 3PX -0.00001 -0.00003 0.00005 0.00002 -0.00002 224 3PY 0.00002 0.00002 -0.00001 0.00000 0.00000 225 3PZ -0.00002 -0.00002 0.00002 -0.00001 0.00001 86 87 88 89 90 86 8 H 1S 0.22559 87 2S 0.18893 0.18324 88 3PX 0.00068 0.00068 0.00009 89 3PY -0.00330 -0.00232 -0.00004 0.00019 90 3PZ 0.00816 0.00533 0.00001 -0.00011 0.00043 91 9 H 1S -0.02230 -0.02307 -0.00039 0.00024 -0.00073 92 2S -0.02307 -0.02162 -0.00046 0.00065 -0.00071 93 3PX -0.00039 -0.00046 0.00000 0.00000 -0.00002 94 3PY -0.00024 -0.00065 0.00000 -0.00013 -0.00002 95 3PZ -0.00073 -0.00071 -0.00002 0.00002 -0.00001 96 10 C 1S -0.00064 -0.00101 0.00005 -0.00003 0.00005 97 2S -0.00049 -0.00230 -0.00010 -0.00002 -0.00006 98 2PX 0.01881 0.04382 0.00106 -0.00058 -0.00054 99 2PY 0.00011 0.00037 -0.00019 -0.00015 0.00011 100 2PZ -0.00308 -0.00068 -0.00010 0.00005 0.00002 101 3S 0.01165 0.01292 0.00012 -0.00012 0.00015 102 3PX 0.01369 0.02998 0.00081 -0.00058 -0.00043 103 3PY 0.00913 0.01198 0.00010 -0.00019 0.00013 104 3PZ -0.00539 -0.00788 -0.00019 0.00006 0.00004 105 4XX -0.00027 -0.00041 0.00000 0.00000 0.00000 106 4YY 0.00004 0.00003 0.00000 -0.00003 -0.00001 107 4ZZ 0.00046 0.00082 0.00001 0.00005 0.00002 108 4XY -0.00031 0.00037 0.00001 -0.00003 -0.00003 109 4XZ -0.00003 -0.00038 0.00000 -0.00002 -0.00001 110 4YZ -0.00139 -0.00303 -0.00004 0.00002 0.00001 111 11 C 1S -0.00709 -0.00944 -0.00023 0.00012 0.00023 112 2S 0.01572 0.02357 0.00034 -0.00039 -0.00025 113 2PX -0.00194 0.01564 0.00028 -0.00015 -0.00051 114 2PY 0.01300 0.01938 0.00055 -0.00011 -0.00023 115 2PZ -0.02955 -0.06277 -0.00092 0.00074 0.00060 116 3S 0.03543 0.04450 0.00022 -0.00043 0.00028 117 3PX 0.00268 0.01841 0.00036 -0.00032 -0.00054 118 3PY 0.02038 0.02553 0.00034 -0.00026 0.00017 119 3PZ -0.02495 -0.03905 -0.00035 0.00035 -0.00003 120 4XX -0.00031 -0.00062 0.00001 0.00000 0.00001 121 4YY 0.00005 -0.00039 0.00000 -0.00003 0.00000 122 4ZZ -0.00120 -0.00146 -0.00005 0.00007 0.00003 123 4XY -0.00106 -0.00240 -0.00007 0.00006 0.00005 124 4XZ 0.00181 0.00208 0.00007 -0.00006 -0.00002 125 4YZ -0.00097 -0.00228 -0.00004 0.00004 0.00003 126 12 C 1S 0.01130 0.01642 0.00056 -0.00040 -0.00038 127 2S -0.02410 -0.02978 -0.00109 0.00102 0.00060 128 2PX -0.02417 -0.04828 -0.00268 0.00205 0.00243 129 2PY 0.00281 0.00294 0.00082 -0.00084 -0.00090 130 2PZ 0.03742 0.08189 0.00252 -0.00194 -0.00236 131 3S -0.07446 -0.08589 -0.00099 0.00225 -0.00057 132 3PX -0.01950 -0.02557 -0.00127 0.00115 0.00039 133 3PY 0.02211 0.02524 0.00033 -0.00072 0.00003 134 3PZ 0.01884 0.03791 0.00111 -0.00143 -0.00103 135 4XX -0.00104 -0.00206 0.00001 0.00007 0.00011 136 4YY -0.00273 -0.00232 0.00006 -0.00010 -0.00019 137 4ZZ 0.00697 0.00715 0.00002 -0.00009 0.00016 138 4XY 0.00241 0.00310 0.00008 0.00002 -0.00004 139 4XZ -0.00346 0.00007 0.00010 -0.00002 -0.00034 140 4YZ -0.00211 -0.00409 -0.00008 -0.00001 0.00006 141 13 C 1S 0.00404 0.00123 0.00033 0.00010 0.00028 142 2S -0.00960 -0.00627 0.00006 0.00005 -0.00053 143 2PX -0.01376 -0.00730 0.00043 0.00014 -0.00075 144 2PY -0.00351 0.00581 -0.00031 0.00015 -0.00010 145 2PZ 0.00757 -0.00735 0.00093 -0.00021 0.00037 146 3S -0.01112 0.00204 0.00016 -0.00026 -0.00136 147 3PX -0.00103 0.00572 0.00018 -0.00011 -0.00059 148 3PY -0.00611 0.00093 0.00008 0.00003 -0.00032 149 3PZ 0.01621 0.01248 0.00053 -0.00022 0.00041 150 4XX -0.00070 -0.00224 -0.00009 0.00006 0.00011 151 4YY -0.00003 -0.00014 0.00005 -0.00002 -0.00003 152 4ZZ 0.00140 0.00278 0.00003 -0.00003 -0.00002 153 4XY -0.00060 -0.00056 0.00001 0.00001 -0.00002 154 4XZ -0.00064 0.00052 0.00005 0.00000 -0.00008 155 4YZ 0.00016 -0.00042 0.00004 -0.00004 0.00000 156 14 C 1S -0.00110 -0.00247 -0.00012 0.00005 0.00005 157 2S 0.00262 0.00575 0.00014 0.00000 -0.00013 158 2PX 0.00394 0.00567 0.00012 -0.00008 -0.00011 159 2PY -0.00164 -0.00933 0.00037 -0.00013 -0.00020 160 2PZ 0.00450 0.00955 0.00016 0.00019 -0.00006 161 3S 0.01331 0.01879 0.00075 -0.00064 -0.00019 162 3PX 0.00472 0.00577 0.00019 -0.00027 -0.00005 163 3PY -0.00214 -0.00727 0.00020 0.00004 -0.00003 164 3PZ 0.00351 0.00398 -0.00001 0.00010 0.00009 165 4XX 0.00123 0.00194 0.00000 0.00003 0.00004 166 4YY -0.00057 -0.00083 0.00001 -0.00002 -0.00003 167 4ZZ -0.00029 -0.00077 -0.00002 -0.00001 0.00002 168 4XY -0.00028 0.00001 0.00001 0.00001 -0.00001 169 4XZ -0.00017 -0.00043 0.00000 0.00000 -0.00001 170 4YZ 0.00011 -0.00034 0.00002 0.00002 0.00002 171 15 C 1S -0.00349 -0.00522 -0.00013 -0.00041 0.00002 172 2S 0.01087 0.01327 0.00010 0.00059 0.00026 173 2PX 0.01623 0.02544 0.00037 0.00100 0.00053 174 2PY 0.00959 0.02056 0.00011 0.00073 0.00028 175 2PZ -0.01552 -0.03125 -0.00014 -0.00073 -0.00035 176 3S 0.01918 0.01666 0.00007 0.00123 0.00071 177 3PX 0.02169 0.02359 0.00039 0.00029 0.00053 178 3PY -0.00784 -0.00587 -0.00004 0.00062 -0.00012 179 3PZ -0.01047 -0.01766 -0.00013 -0.00081 -0.00040 180 4XX 0.00155 0.00272 0.00002 0.00005 0.00003 181 4YY -0.00115 -0.00209 -0.00001 -0.00012 -0.00003 182 4ZZ 0.00017 -0.00008 -0.00001 0.00001 0.00001 183 4XY -0.00068 -0.00027 0.00000 -0.00006 -0.00002 184 4XZ 0.00055 0.00109 0.00003 -0.00006 -0.00003 185 4YZ 0.00044 0.00037 -0.00001 0.00005 0.00001 186 16 H 1S -0.01493 -0.01670 0.00019 -0.00041 -0.00071 187 2S -0.01798 -0.01860 0.00042 -0.00091 -0.00112 188 3PX -0.00014 -0.00059 -0.00005 0.00005 0.00006 189 3PY 0.00062 0.00078 0.00002 -0.00001 -0.00001 190 3PZ 0.00075 0.00143 0.00005 -0.00004 -0.00003 191 17 H 1S -0.00851 -0.02169 -0.00027 0.00036 0.00017 192 2S -0.01707 -0.03230 -0.00045 0.00062 0.00018 193 3PX 0.00003 0.00048 0.00001 -0.00001 -0.00001 194 3PY 0.00031 0.00076 0.00001 -0.00001 -0.00001 195 3PZ -0.00025 -0.00033 -0.00001 0.00001 0.00001 196 18 H 1S 0.00355 0.00906 0.00012 0.00006 -0.00007 197 2S 0.01009 0.02000 0.00028 0.00004 -0.00004 198 3PX 0.00056 0.00116 0.00003 -0.00002 -0.00001 199 3PY -0.00021 -0.00021 -0.00001 0.00001 0.00000 200 3PZ -0.00001 -0.00005 0.00000 0.00000 0.00001 201 19 H 1S -0.00666 -0.01473 -0.00004 -0.00053 -0.00021 202 2S -0.02071 -0.03059 -0.00005 -0.00090 -0.00061 203 3PX 0.00032 0.00051 0.00001 0.00004 0.00001 204 3PY -0.00013 -0.00030 0.00000 0.00001 -0.00001 205 3PZ -0.00042 -0.00074 0.00000 -0.00002 -0.00001 206 20 H 1S 0.00162 0.00733 -0.00002 0.00018 0.00002 207 2S -0.00040 0.00510 -0.00007 0.00029 0.00002 208 3PX -0.00011 0.00008 0.00000 0.00000 -0.00001 209 3PY 0.00007 -0.00005 0.00000 0.00000 0.00000 210 3PZ 0.00002 -0.00004 0.00000 0.00000 0.00000 211 21 H 1S -0.00257 -0.00499 -0.00014 -0.00007 0.00006 212 2S -0.00429 -0.01128 -0.00027 0.00003 0.00022 213 3PX 0.00012 0.00016 0.00000 0.00000 0.00000 214 3PY 0.00005 -0.00009 0.00000 -0.00001 0.00000 215 3PZ 0.00003 0.00011 0.00000 0.00000 0.00000 216 22 H 1S 0.00433 -0.00348 -0.00021 0.00001 0.00050 217 2S 0.00203 -0.01106 -0.00060 0.00021 0.00077 218 3PX -0.00009 -0.00012 0.00002 -0.00001 -0.00001 219 3PY 0.00004 0.00037 0.00000 0.00000 -0.00001 220 3PZ 0.00004 -0.00019 0.00002 -0.00001 0.00000 221 23 H 1S -0.00267 0.01239 -0.00051 0.00009 -0.00042 222 2S 0.01464 0.03043 -0.00035 -0.00007 -0.00001 223 3PX 0.00054 0.00058 0.00001 -0.00001 0.00001 224 3PY 0.00009 -0.00003 0.00000 0.00001 0.00001 225 3PZ -0.00049 -0.00011 -0.00002 0.00001 -0.00002 91 92 93 94 95 91 9 H 1S 0.22559 92 2S 0.18893 0.18324 93 3PX 0.00068 0.00068 0.00009 94 3PY 0.00330 0.00232 0.00004 0.00019 95 3PZ 0.00816 0.00533 0.00001 0.00011 0.00043 96 10 C 1S -0.00709 -0.00943 -0.00023 -0.00012 0.00023 97 2S 0.01572 0.02357 0.00034 0.00039 -0.00025 98 2PX -0.00194 0.01564 0.00028 0.00015 -0.00051 99 2PY -0.01300 -0.01937 -0.00055 -0.00011 0.00023 100 2PZ -0.02954 -0.06276 -0.00092 -0.00074 0.00060 101 3S 0.03542 0.04449 0.00022 0.00043 0.00028 102 3PX 0.00268 0.01841 0.00036 0.00032 -0.00054 103 3PY -0.02038 -0.02553 -0.00034 -0.00026 -0.00017 104 3PZ -0.02495 -0.03905 -0.00035 -0.00035 -0.00003 105 4XX -0.00031 -0.00062 0.00001 0.00000 0.00001 106 4YY 0.00005 -0.00039 0.00000 0.00003 0.00000 107 4ZZ -0.00119 -0.00146 -0.00005 -0.00007 0.00003 108 4XY 0.00106 0.00240 0.00007 0.00006 -0.00005 109 4XZ 0.00181 0.00208 0.00007 0.00006 -0.00002 110 4YZ 0.00097 0.00228 0.00004 0.00004 -0.00003 111 11 C 1S -0.00064 -0.00101 0.00005 0.00003 0.00005 112 2S -0.00049 -0.00230 -0.00010 0.00002 -0.00006 113 2PX 0.01881 0.04382 0.00106 0.00058 -0.00054 114 2PY -0.00011 -0.00038 0.00019 -0.00015 -0.00011 115 2PZ -0.00309 -0.00068 -0.00010 -0.00005 0.00002 116 3S 0.01166 0.01293 0.00012 0.00012 0.00015 117 3PX 0.01369 0.02998 0.00081 0.00058 -0.00043 118 3PY -0.00913 -0.01198 -0.00010 -0.00019 -0.00013 119 3PZ -0.00539 -0.00788 -0.00019 -0.00006 0.00004 120 4XX -0.00027 -0.00041 0.00000 0.00000 0.00000 121 4YY 0.00004 0.00002 0.00000 0.00003 -0.00001 122 4ZZ 0.00046 0.00082 0.00001 -0.00005 0.00002 123 4XY 0.00031 -0.00037 -0.00001 -0.00003 0.00003 124 4XZ -0.00003 -0.00038 0.00000 0.00002 -0.00001 125 4YZ 0.00139 0.00303 0.00004 0.00002 -0.00001 126 12 C 1S -0.00349 -0.00522 -0.00013 0.00041 0.00002 127 2S 0.01088 0.01327 0.00010 -0.00059 0.00026 128 2PX 0.01622 0.02544 0.00037 -0.00100 0.00053 129 2PY -0.00959 -0.02056 -0.00011 0.00073 -0.00028 130 2PZ -0.01552 -0.03124 -0.00014 0.00073 -0.00035 131 3S 0.01918 0.01666 0.00007 -0.00123 0.00071 132 3PX 0.02169 0.02359 0.00039 -0.00029 0.00053 133 3PY 0.00785 0.00587 0.00004 0.00062 0.00012 134 3PZ -0.01047 -0.01766 -0.00013 0.00081 -0.00040 135 4XX 0.00155 0.00272 0.00002 -0.00005 0.00003 136 4YY -0.00115 -0.00209 -0.00001 0.00012 -0.00003 137 4ZZ 0.00017 -0.00008 -0.00001 -0.00001 0.00001 138 4XY 0.00068 0.00027 0.00000 -0.00006 0.00002 139 4XZ 0.00055 0.00109 0.00003 0.00006 -0.00003 140 4YZ -0.00044 -0.00038 0.00001 0.00005 -0.00001 141 13 C 1S -0.00110 -0.00247 -0.00012 -0.00005 0.00005 142 2S 0.00263 0.00575 0.00014 0.00000 -0.00013 143 2PX 0.00394 0.00567 0.00012 0.00008 -0.00011 144 2PY 0.00164 0.00933 -0.00037 -0.00013 0.00020 145 2PZ 0.00450 0.00955 0.00016 -0.00019 -0.00006 146 3S 0.01331 0.01879 0.00075 0.00064 -0.00019 147 3PX 0.00472 0.00578 0.00019 0.00027 -0.00005 148 3PY 0.00213 0.00727 -0.00020 0.00004 0.00003 149 3PZ 0.00351 0.00398 -0.00001 -0.00010 0.00009 150 4XX 0.00123 0.00194 0.00000 -0.00003 0.00004 151 4YY -0.00057 -0.00083 0.00001 0.00002 -0.00003 152 4ZZ -0.00029 -0.00077 -0.00002 0.00001 0.00002 153 4XY 0.00028 -0.00001 -0.00001 0.00001 0.00001 154 4XZ -0.00017 -0.00043 0.00000 0.00000 -0.00001 155 4YZ -0.00011 0.00034 -0.00002 0.00002 -0.00002 156 14 C 1S 0.00404 0.00123 0.00033 -0.00010 0.00028 157 2S -0.00959 -0.00627 0.00006 -0.00005 -0.00053 158 2PX -0.01376 -0.00729 0.00043 -0.00014 -0.00075 159 2PY 0.00351 -0.00581 0.00031 0.00015 0.00010 160 2PZ 0.00757 -0.00735 0.00093 0.00021 0.00037 161 3S -0.01112 0.00204 0.00016 0.00026 -0.00136 162 3PX -0.00102 0.00572 0.00018 0.00011 -0.00059 163 3PY 0.00611 -0.00093 -0.00008 0.00003 0.00032 164 3PZ 0.01621 0.01248 0.00053 0.00022 0.00041 165 4XX -0.00070 -0.00224 -0.00009 -0.00006 0.00011 166 4YY -0.00003 -0.00014 0.00005 0.00002 -0.00003 167 4ZZ 0.00140 0.00278 0.00003 0.00003 -0.00002 168 4XY 0.00060 0.00056 -0.00001 0.00001 0.00002 169 4XZ -0.00064 0.00052 0.00005 0.00000 -0.00008 170 4YZ -0.00016 0.00042 -0.00004 -0.00004 0.00000 171 15 C 1S 0.01130 0.01642 0.00056 0.00040 -0.00038 172 2S -0.02410 -0.02977 -0.00108 -0.00102 0.00060 173 2PX -0.02418 -0.04828 -0.00268 -0.00205 0.00243 174 2PY -0.00281 -0.00295 -0.00082 -0.00084 0.00090 175 2PZ 0.03742 0.08189 0.00252 0.00194 -0.00236 176 3S -0.07446 -0.08589 -0.00099 -0.00225 -0.00057 177 3PX -0.01950 -0.02557 -0.00127 -0.00115 0.00039 178 3PY -0.02211 -0.02524 -0.00033 -0.00072 -0.00003 179 3PZ 0.01884 0.03791 0.00111 0.00143 -0.00103 180 4XX -0.00104 -0.00206 0.00001 -0.00007 0.00011 181 4YY -0.00273 -0.00232 0.00006 0.00010 -0.00019 182 4ZZ 0.00697 0.00715 0.00002 0.00009 0.00016 183 4XY -0.00241 -0.00310 -0.00008 0.00002 0.00004 184 4XZ -0.00346 0.00007 0.00010 0.00002 -0.00034 185 4YZ 0.00211 0.00409 0.00008 -0.00001 -0.00006 186 16 H 1S -0.00666 -0.01473 -0.00004 0.00053 -0.00021 187 2S -0.02071 -0.03060 -0.00005 0.00090 -0.00061 188 3PX 0.00032 0.00051 0.00001 -0.00004 0.00001 189 3PY 0.00013 0.00030 0.00000 0.00001 0.00001 190 3PZ -0.00042 -0.00074 0.00000 0.00002 -0.00001 191 17 H 1S 0.00354 0.00905 0.00012 -0.00006 -0.00007 192 2S 0.01008 0.02000 0.00028 -0.00004 -0.00004 193 3PX 0.00056 0.00116 0.00003 0.00002 -0.00001 194 3PY 0.00021 0.00021 0.00001 0.00001 0.00000 195 3PZ -0.00001 -0.00005 0.00000 0.00000 0.00001 196 18 H 1S -0.00851 -0.02169 -0.00027 -0.00036 0.00017 197 2S -0.01707 -0.03230 -0.00045 -0.00062 0.00018 198 3PX 0.00003 0.00048 0.00001 0.00001 -0.00001 199 3PY -0.00031 -0.00076 -0.00001 -0.00001 0.00001 200 3PZ -0.00025 -0.00033 -0.00001 -0.00001 0.00001 201 19 H 1S -0.01492 -0.01669 0.00019 0.00041 -0.00071 202 2S -0.01797 -0.01860 0.00042 0.00091 -0.00112 203 3PX -0.00014 -0.00059 -0.00005 -0.00005 0.00006 204 3PY -0.00062 -0.00078 -0.00002 -0.00001 0.00001 205 3PZ 0.00075 0.00143 0.00005 0.00004 -0.00003 206 20 H 1S 0.00433 -0.00348 -0.00021 -0.00001 0.00050 207 2S 0.00203 -0.01106 -0.00060 -0.00021 0.00077 208 3PX -0.00009 -0.00012 0.00002 0.00001 -0.00001 209 3PY -0.00004 -0.00037 0.00000 0.00000 0.00001 210 3PZ 0.00004 -0.00019 0.00002 0.00001 0.00000 211 21 H 1S -0.00267 0.01239 -0.00051 -0.00009 -0.00042 212 2S 0.01464 0.03043 -0.00035 0.00007 -0.00001 213 3PX 0.00054 0.00058 0.00001 0.00001 0.00001 214 3PY -0.00009 0.00003 0.00000 0.00001 -0.00001 215 3PZ -0.00049 -0.00011 -0.00002 -0.00001 -0.00002 216 22 H 1S 0.00162 0.00733 -0.00002 -0.00018 0.00002 217 2S -0.00040 0.00510 -0.00007 -0.00029 0.00002 218 3PX -0.00011 0.00008 0.00000 0.00000 -0.00001 219 3PY -0.00007 0.00005 0.00000 0.00000 0.00000 220 3PZ 0.00002 -0.00004 0.00000 0.00000 0.00000 221 23 H 1S -0.00257 -0.00499 -0.00014 0.00007 0.00006 222 2S -0.00429 -0.01128 -0.00027 -0.00003 0.00022 223 3PX 0.00012 0.00016 0.00000 0.00000 0.00000 224 3PY -0.00005 0.00009 0.00000 -0.00001 0.00000 225 3PZ 0.00003 0.00011 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 C 1S 2.05451 97 2S -0.06344 0.32666 98 2PX 0.00047 0.00000 0.33818 99 2PY -0.00392 0.00609 -0.00051 0.42533 100 2PZ -0.00176 -0.00456 0.00543 -0.00373 0.39951 101 3S -0.16931 0.26143 -0.00968 -0.01479 0.00583 102 3PX 0.00040 -0.00034 0.23160 0.00102 -0.00840 103 3PY 0.00064 -0.01774 0.00149 0.13114 0.01691 104 3PZ 0.00529 0.00168 -0.00443 0.00774 0.12476 105 4XX -0.01071 -0.01600 0.00014 -0.00048 -0.00023 106 4YY -0.01594 -0.00405 0.00028 0.01311 0.00297 107 4ZZ -0.01582 -0.00438 0.00008 -0.01680 -0.00412 108 4XY -0.00003 0.00000 0.01369 0.00016 -0.00198 109 4XZ -0.00036 0.00086 -0.00223 -0.00140 -0.00005 110 4YZ 0.00022 -0.00105 -0.00207 0.00179 -0.01459 111 11 C 1S 0.01993 -0.03845 0.00062 -0.08573 -0.00139 112 2S -0.03845 0.06468 -0.00025 0.17157 0.00772 113 2PX 0.00063 -0.00027 0.31665 0.00087 -0.01957 114 2PY 0.08573 -0.17157 -0.00092 -0.31525 -0.00953 115 2PZ -0.00139 0.00771 -0.01957 0.00951 0.02738 116 3S -0.00040 0.02552 -0.00431 0.13402 -0.01294 117 3PX -0.00026 -0.00004 0.22056 0.00147 -0.01256 118 3PY 0.01145 -0.04100 -0.00258 -0.08867 0.00075 119 3PZ -0.00131 -0.00155 -0.01383 0.01538 0.02710 120 4XX 0.00253 -0.00507 0.00049 -0.00707 0.00107 121 4YY -0.00631 0.01127 -0.00006 0.00460 -0.00088 122 4ZZ 0.00388 -0.00865 0.00008 -0.01423 -0.00043 123 4XY -0.00002 -0.00004 -0.01531 -0.00007 0.00002 124 4XZ 0.00017 -0.00036 0.00004 -0.00064 -0.00003 125 4YZ 0.00010 0.00036 0.00013 -0.00015 -0.01477 126 12 C 1S -0.00348 0.00729 -0.00058 0.01074 -0.00475 127 2S 0.00777 -0.01778 0.00108 -0.03095 0.01453 128 2PX 0.00067 -0.00284 -0.03780 -0.00345 0.00302 129 2PY -0.01185 0.02705 -0.00137 0.03549 -0.00732 130 2PZ 0.01098 -0.03181 0.00242 -0.03591 0.02035 131 3S 0.00968 -0.01795 0.00137 -0.03254 0.03253 132 3PX 0.00125 -0.00150 -0.01960 -0.00417 0.00122 133 3PY -0.00607 0.01258 -0.00223 0.00139 0.00021 134 3PZ 0.00868 -0.01911 0.00587 -0.03895 0.02701 135 4XX 0.00015 -0.00023 0.00195 -0.00170 0.00052 136 4YY -0.00170 0.00389 -0.00037 0.00752 -0.00190 137 4ZZ 0.00055 -0.00160 -0.00182 -0.00178 0.00120 138 4XY 0.00004 -0.00017 -0.00180 -0.00040 0.00037 139 4XZ 0.00008 -0.00013 0.01283 0.00009 -0.00073 140 4YZ 0.00132 -0.00243 0.00024 -0.00693 0.00140 141 13 C 1S -0.00194 0.00371 -0.01473 0.00136 -0.00403 142 2S 0.00376 -0.00590 0.03414 -0.00363 0.00603 143 2PX 0.00407 -0.00526 0.04391 -0.00940 0.00474 144 2PY -0.00382 0.00815 0.00880 -0.00820 -0.01902 145 2PZ 0.00274 -0.00551 0.04290 -0.00940 0.00223 146 3S 0.00495 -0.01366 0.08017 -0.00801 0.02242 147 3PX 0.00246 -0.00346 0.02539 -0.01279 0.00093 148 3PY -0.00190 0.00709 0.02306 -0.00335 -0.01830 149 3PZ -0.00014 -0.00195 0.01373 -0.00040 0.00540 150 4XX 0.00017 -0.00021 0.00169 -0.00173 -0.00021 151 4YY -0.00023 0.00041 0.00216 0.00138 0.00037 152 4ZZ -0.00027 0.00022 -0.00479 -0.00076 -0.00048 153 4XY -0.00017 0.00071 0.00089 0.00070 -0.00060 154 4XZ 0.00033 -0.00063 -0.00055 -0.00114 0.00011 155 4YZ -0.00003 0.00053 0.00169 -0.00073 -0.00082 156 14 C 1S -0.00311 0.00462 -0.00825 -0.00243 -0.00803 157 2S 0.00443 -0.01267 0.02121 0.00502 0.02170 158 2PX 0.00575 -0.01527 -0.00233 0.00340 0.02776 159 2PY -0.00106 0.00355 -0.00250 0.00185 -0.00264 160 2PZ 0.00985 -0.02724 0.00761 0.01065 0.02950 161 3S 0.01409 -0.01934 0.06044 0.00713 0.03313 162 3PX 0.00630 -0.01209 0.00161 -0.00489 0.02996 163 3PY -0.00070 0.00645 -0.02334 -0.00030 -0.01361 164 3PZ 0.00985 -0.01522 -0.00617 0.01046 0.01117 165 4XX 0.00035 -0.00165 0.00175 -0.00021 0.00234 166 4YY 0.00012 -0.00094 0.00284 0.00137 0.00266 167 4ZZ -0.00218 0.00409 -0.00456 -0.00329 -0.00739 168 4XY -0.00022 0.00069 0.00162 -0.00146 -0.00223 169 4XZ -0.00074 0.00185 -0.00306 -0.00227 -0.00573 170 4YZ -0.00035 0.00097 0.00041 -0.00033 -0.00117 171 15 C 1S 0.01243 -0.02415 0.00386 0.02741 0.05725 172 2S -0.01988 0.03801 -0.00981 -0.05874 -0.11594 173 2PX -0.00414 0.01133 0.05052 -0.01081 -0.02190 174 2PY -0.02829 0.05633 -0.00816 -0.05470 -0.11506 175 2PZ -0.06372 0.13393 -0.02230 -0.13930 -0.25868 176 3S -0.01037 0.02528 0.00268 -0.04878 -0.13244 177 3PX -0.00095 0.00298 0.02269 -0.00604 -0.00605 178 3PY -0.01284 0.02656 0.00510 -0.01538 -0.05374 179 3PZ -0.01408 0.03515 -0.00843 -0.07137 -0.10349 180 4XX 0.00265 -0.00595 0.00235 0.00263 0.00801 181 4YY 0.00154 -0.00297 -0.00005 0.01047 0.00296 182 4ZZ -0.00548 0.01009 -0.00200 -0.00873 -0.00320 183 4XY -0.00033 0.00073 0.00446 0.00014 -0.00106 184 4XZ -0.00075 0.00147 0.01091 -0.00101 -0.00194 185 4YZ -0.00450 0.00876 -0.00111 0.00307 -0.01139 186 16 H 1S -0.00766 0.01682 -0.00116 0.02979 -0.00141 187 2S -0.00945 0.02131 -0.00018 0.05494 -0.01075 188 3PX 0.00001 -0.00013 -0.00090 -0.00016 0.00014 189 3PY -0.00010 0.00021 -0.00006 0.00031 -0.00029 190 3PZ 0.00046 -0.00103 0.00002 -0.00155 0.00042 191 17 H 1S 0.01292 -0.02665 -0.00054 -0.04149 -0.02012 192 2S 0.01547 -0.02626 -0.00208 -0.07784 -0.05292 193 3PX 0.00002 0.00002 0.00792 0.00007 -0.00054 194 3PY 0.00103 -0.00198 -0.00013 -0.00574 -0.00149 195 3PZ -0.00050 0.00086 -0.00063 0.00053 -0.00037 196 18 H 1S -0.06425 0.12054 0.01654 -0.14929 0.21453 197 2S -0.02176 0.04107 0.01527 -0.13318 0.20121 198 3PX 0.00046 -0.00068 0.00835 0.00057 -0.00099 199 3PY -0.00342 0.00602 0.00056 0.00279 0.00728 200 3PZ 0.00516 -0.00878 -0.00098 0.00708 -0.00415 201 19 H 1S 0.00912 -0.01879 0.00141 0.03325 0.02090 202 2S 0.00951 -0.01935 0.00473 0.06078 0.03474 203 3PX -0.00009 0.00023 0.00069 -0.00031 -0.00050 204 3PY -0.00028 0.00047 -0.00003 -0.00121 -0.00175 205 3PZ -0.00092 0.00208 -0.00038 -0.00348 -0.00442 206 20 H 1S 0.00344 -0.00911 0.01660 0.00387 0.01159 207 2S 0.00364 -0.00885 -0.00100 -0.00227 0.02136 208 3PX 0.00011 -0.00045 -0.00014 0.00004 0.00082 209 3PY 0.00000 -0.00016 -0.00005 0.00024 0.00049 210 3PZ -0.00026 -0.00013 -0.00079 0.00005 0.00085 211 21 H 1S -0.00762 0.01921 -0.00573 -0.01326 -0.02924 212 2S -0.01013 0.02796 -0.03754 -0.01940 -0.05784 213 3PX 0.00013 -0.00036 0.00032 0.00048 0.00105 214 3PY -0.00015 0.00041 -0.00040 -0.00016 -0.00061 215 3PZ 0.00024 -0.00019 0.00058 0.00024 0.00045 216 22 H 1S -0.00054 0.00065 0.00526 -0.00301 -0.00424 217 2S -0.00106 0.00169 -0.01967 -0.00887 -0.00601 218 3PX 0.00007 -0.00008 0.00064 -0.00030 -0.00013 219 3PY -0.00006 0.00011 0.00027 -0.00020 -0.00023 220 3PZ 0.00003 0.00001 0.00013 -0.00008 0.00008 221 23 H 1S -0.00014 -0.00035 -0.02161 0.00138 0.00042 222 2S -0.00039 -0.00192 -0.05093 0.00237 0.00574 223 3PX 0.00001 0.00007 0.00117 0.00017 0.00000 224 3PY -0.00005 -0.00003 0.00061 -0.00009 -0.00003 225 3PZ 0.00007 -0.00007 0.00034 0.00016 0.00005 101 102 103 104 105 101 3S 0.26037 102 3PX -0.00533 0.16160 103 3PY -0.00876 0.00110 0.05254 104 3PZ -0.01085 -0.00799 0.00724 0.04741 105 4XX -0.01170 0.00021 0.00087 -0.00021 0.00092 106 4YY -0.00463 0.00010 0.00327 0.00101 0.00024 107 4ZZ -0.00191 -0.00008 -0.00410 -0.00123 0.00032 108 4XY -0.00017 0.00979 0.00012 -0.00100 0.00003 109 4XZ 0.00108 -0.00089 -0.00028 -0.00016 -0.00001 110 4YZ -0.00296 -0.00088 -0.00060 -0.00354 0.00011 111 11 C 1S -0.00039 -0.00026 -0.01144 -0.00131 0.00253 112 2S 0.02552 -0.00004 0.04100 -0.00155 -0.00507 113 2PX -0.00433 0.22056 0.00256 -0.01383 0.00049 114 2PY -0.13402 -0.00149 -0.08867 -0.01538 0.00707 115 2PZ -0.01294 -0.01256 -0.00076 0.02709 0.00107 116 3S -0.02169 -0.00360 0.02017 -0.00539 -0.00305 117 3PX -0.00360 0.15466 0.00252 -0.00941 0.00034 118 3PY -0.02017 -0.00253 -0.01638 -0.00596 0.00151 119 3PZ -0.00539 -0.00941 0.00596 0.01488 0.00048 120 4XX -0.00305 0.00034 -0.00151 0.00048 0.00034 121 4YY 0.01092 -0.00001 0.00177 0.00007 -0.00045 122 4ZZ -0.00796 0.00002 -0.00485 -0.00036 0.00037 123 4XY 0.00046 -0.01060 -0.00011 0.00028 0.00000 124 4XZ -0.00084 0.00038 -0.00033 0.00008 0.00001 125 4YZ -0.00209 0.00062 -0.00157 -0.00388 0.00004 126 12 C 1S -0.00537 0.00005 0.00348 0.00638 -0.00020 127 2S -0.01513 0.00107 -0.01564 0.00395 0.00031 128 2PX 0.01574 -0.03628 0.00229 -0.00457 -0.00017 129 2PY 0.08612 -0.00160 0.04624 -0.00364 0.00010 130 2PZ 0.00126 -0.00087 0.00720 -0.01710 -0.00066 131 3S -0.00803 0.00078 -0.01335 0.00822 0.00032 132 3PX 0.00663 -0.01669 0.00053 -0.00241 0.00000 133 3PY 0.03186 -0.00156 0.00872 -0.00146 -0.00001 134 3PZ -0.00422 0.00319 -0.00357 -0.00169 0.00003 135 4XX -0.00145 0.00140 -0.00194 0.00012 0.00008 136 4YY 0.00524 -0.00017 0.00383 -0.00015 -0.00011 137 4ZZ -0.00206 -0.00140 -0.00080 -0.00037 -0.00004 138 4XY -0.00027 -0.00092 -0.00009 0.00025 0.00002 139 4XZ -0.00071 0.00928 0.00026 -0.00050 0.00002 140 4YZ -0.00299 0.00020 -0.00228 0.00149 0.00021 141 13 C 1S 0.00301 -0.01106 0.00038 -0.00061 -0.00038 142 2S -0.01330 0.02535 -0.00474 0.00329 0.00072 143 2PX -0.04951 0.03867 -0.01605 0.01915 0.00053 144 2PY 0.02084 0.00897 -0.00414 -0.01506 -0.00045 145 2PZ -0.02113 0.03630 -0.02003 0.00040 0.00063 146 3S -0.03485 0.05856 -0.01236 0.00866 0.00111 147 3PX -0.02455 0.02167 -0.01075 0.00793 0.00039 148 3PY 0.01560 0.01865 0.00121 -0.01002 -0.00019 149 3PZ -0.00853 0.01188 -0.00681 0.00155 0.00025 150 4XX -0.00131 0.00125 -0.00189 0.00001 0.00001 151 4YY 0.00080 0.00156 0.00126 0.00060 0.00003 152 4ZZ 0.00167 -0.00357 0.00046 -0.00092 -0.00009 153 4XY -0.00025 0.00050 -0.00020 0.00054 0.00001 154 4XZ -0.00182 -0.00014 -0.00067 0.00037 0.00000 155 4YZ 0.00070 0.00120 -0.00124 -0.00068 -0.00003 156 14 C 1S 0.01235 -0.00979 -0.00064 -0.00936 -0.00097 157 2S -0.01367 0.02116 0.00750 0.01302 0.00129 158 2PX 0.00213 0.01055 0.02075 0.00318 0.00015 159 2PY -0.00514 -0.00709 0.00226 0.00591 -0.00004 160 2PZ -0.03107 0.01266 0.03167 0.02171 0.00216 161 3S 0.00486 0.05243 0.01838 0.00852 0.00192 162 3PX 0.00573 0.00815 0.00893 0.00263 0.00041 163 3PY 0.00783 -0.01933 0.00303 -0.00108 -0.00023 164 3PZ -0.00871 0.00088 0.01481 0.00511 0.00117 165 4XX -0.00141 0.00093 0.00167 0.00125 0.00005 166 4YY -0.00203 0.00173 0.00002 0.00099 0.00004 167 4ZZ 0.00460 -0.00310 -0.00274 -0.00331 -0.00021 168 4XY -0.00035 0.00102 -0.00112 -0.00024 0.00001 169 4XZ 0.00200 -0.00139 -0.00055 -0.00203 -0.00010 170 4YZ 0.00103 0.00018 -0.00131 -0.00084 -0.00006 171 15 C 1S 0.02048 0.00061 0.00659 -0.00391 0.00139 172 2S 0.00034 -0.00385 -0.01109 -0.01956 -0.00279 173 2PX -0.00819 0.01113 -0.01159 0.00198 -0.00157 174 2PY 0.09006 -0.00436 0.00506 -0.04062 -0.00204 175 2PZ 0.10669 -0.00461 -0.07914 -0.08636 -0.00515 176 3S -0.04445 -0.00199 -0.01081 -0.00782 -0.00225 177 3PX -0.00541 0.00698 -0.00562 0.00227 -0.00057 178 3PY 0.01393 0.00182 -0.00200 -0.00812 -0.00109 179 3PZ 0.02986 0.00101 -0.03452 -0.03508 -0.00102 180 4XX -0.00240 0.00156 0.00292 0.00207 0.00034 181 4YY -0.00542 -0.00005 0.00218 0.00161 0.00012 182 4ZZ 0.01127 -0.00145 -0.00394 -0.00224 -0.00043 183 4XY -0.00001 0.00231 -0.00012 -0.00009 -0.00007 184 4XZ 0.00129 0.00846 -0.00048 -0.00121 -0.00003 185 4YZ 0.00738 -0.00034 -0.00059 -0.00393 -0.00038 186 16 H 1S 0.05385 -0.00099 0.03085 -0.00020 -0.00009 187 2S 0.04941 -0.00018 0.03977 -0.00005 -0.00028 188 3PX 0.00020 -0.00083 -0.00001 -0.00008 0.00000 189 3PY -0.00111 -0.00001 -0.00051 -0.00001 -0.00002 190 3PZ -0.00048 -0.00004 -0.00014 -0.00024 0.00001 191 17 H 1S -0.04554 0.00112 -0.02090 -0.00189 0.00094 192 2S -0.04208 0.00095 -0.03480 -0.01094 0.00146 193 3PX 0.00004 0.00556 0.00011 -0.00039 0.00001 194 3PY -0.00071 -0.00010 -0.00151 -0.00081 0.00010 195 3PZ 0.00152 -0.00044 0.00037 0.00006 0.00002 196 18 H 1S 0.11335 0.00387 -0.04122 0.06318 -0.00598 197 2S 0.05047 0.00334 -0.02874 0.05687 -0.00248 198 3PX -0.00095 0.00577 0.00021 -0.00041 0.00004 199 3PY 0.00496 0.00018 0.00083 0.00242 -0.00028 200 3PZ -0.00758 -0.00053 0.00254 -0.00121 0.00041 201 19 H 1S -0.06177 0.00130 -0.00281 0.01863 0.00015 202 2S -0.06024 0.00370 0.00342 0.02239 0.00048 203 3PX -0.00003 0.00003 -0.00024 -0.00001 -0.00003 204 3PY -0.00165 0.00006 -0.00071 0.00015 -0.00006 205 3PZ 0.00173 -0.00010 -0.00169 -0.00150 -0.00008 206 20 H 1S -0.01851 0.01014 0.00361 0.01256 0.00117 207 2S -0.01898 -0.00541 0.00190 0.01581 0.00080 208 3PX -0.00062 0.00020 0.00037 0.00057 0.00005 209 3PY -0.00048 -0.00017 0.00015 0.00046 0.00002 210 3PZ 0.00009 -0.00045 0.00053 0.00024 0.00000 211 21 H 1S 0.02243 -0.00390 -0.02342 -0.01692 -0.00111 212 2S 0.03271 -0.02529 -0.02939 -0.02846 -0.00156 213 3PX 0.00013 0.00044 0.00040 0.00009 0.00001 214 3PY 0.00032 -0.00035 -0.00032 -0.00018 -0.00002 215 3PZ -0.00018 0.00053 -0.00021 0.00014 0.00002 216 22 H 1S 0.01783 0.00309 -0.00289 -0.01226 0.00008 217 2S 0.01780 -0.01465 -0.00561 -0.01115 -0.00008 218 3PX -0.00004 0.00059 -0.00034 -0.00021 0.00002 219 3PY 0.00007 0.00030 -0.00007 -0.00010 -0.00001 220 3PZ -0.00076 0.00023 -0.00035 0.00032 0.00000 221 23 H 1S 0.01175 -0.01776 0.01179 -0.00228 -0.00019 222 2S 0.01352 -0.03851 0.01477 -0.00131 -0.00035 223 3PX -0.00067 0.00095 -0.00010 0.00034 0.00001 224 3PY -0.00012 0.00055 -0.00015 -0.00004 0.00001 225 3PZ 0.00021 0.00022 0.00024 -0.00006 0.00001 106 107 108 109 110 106 4YY 0.00099 107 4ZZ -0.00055 0.00121 108 4XY 0.00000 0.00000 0.00073 109 4XZ -0.00008 0.00003 0.00008 0.00030 110 4YZ 0.00006 0.00003 0.00004 -0.00002 0.00137 111 11 C 1S -0.00631 0.00388 0.00002 0.00017 -0.00010 112 2S 0.01127 -0.00865 0.00005 -0.00036 -0.00036 113 2PX -0.00006 0.00009 0.01531 0.00004 -0.00013 114 2PY -0.00460 0.01423 -0.00007 0.00064 -0.00015 115 2PZ -0.00088 -0.00043 -0.00002 -0.00003 0.01477 116 3S 0.01092 -0.00796 -0.00045 -0.00084 0.00209 117 3PX -0.00001 0.00002 0.01060 0.00039 -0.00062 118 3PY -0.00177 0.00485 -0.00012 0.00033 -0.00158 119 3PZ 0.00007 -0.00036 -0.00028 0.00008 0.00388 120 4XX -0.00045 0.00037 0.00000 0.00001 -0.00004 121 4YY -0.00022 -0.00022 0.00002 0.00002 0.00012 122 4ZZ -0.00022 0.00065 0.00000 0.00001 -0.00017 123 4XY -0.00002 0.00000 -0.00060 0.00009 0.00012 124 4XZ 0.00002 0.00001 -0.00009 0.00003 0.00000 125 4YZ -0.00012 0.00017 0.00012 0.00000 0.00108 126 12 C 1S -0.00082 -0.00034 0.00013 -0.00001 0.00200 127 2S 0.00139 0.00028 -0.00036 -0.00013 -0.00408 128 2PX 0.00019 0.00039 0.00199 0.00039 -0.00098 129 2PY -0.00308 -0.00056 0.00041 0.00001 0.00597 130 2PZ 0.00336 0.00138 -0.00093 0.00019 -0.01115 131 3S 0.00076 0.00084 0.00026 0.00030 -0.00598 132 3PX 0.00007 0.00012 0.00099 0.00086 -0.00026 133 3PY -0.00084 -0.00082 -0.00029 -0.00023 0.00318 134 3PZ 0.00073 0.00127 -0.00036 0.00023 -0.00520 135 4XX -0.00012 0.00003 0.00010 0.00001 0.00028 136 4YY -0.00008 -0.00026 0.00000 -0.00001 0.00023 137 4ZZ 0.00030 0.00001 -0.00010 -0.00001 -0.00021 138 4XY -0.00003 0.00000 -0.00022 0.00005 0.00004 139 4XZ 0.00004 -0.00001 0.00052 0.00001 -0.00009 140 4YZ -0.00033 0.00029 0.00004 0.00001 0.00039 141 13 C 1S -0.00018 0.00003 -0.00028 -0.00014 -0.00006 142 2S 0.00041 -0.00011 0.00077 0.00016 0.00063 143 2PX -0.00002 -0.00033 -0.00002 0.00019 0.00091 144 2PY -0.00130 0.00175 0.00122 -0.00005 0.00012 145 2PZ -0.00058 0.00005 0.00042 0.00056 0.00114 146 3S 0.00181 -0.00148 0.00258 0.00031 0.00135 147 3PX -0.00015 -0.00006 0.00010 0.00009 0.00116 148 3PY -0.00154 0.00144 0.00164 0.00038 0.00031 149 3PZ -0.00023 -0.00010 -0.00031 0.00019 0.00028 150 4XX -0.00005 0.00005 0.00009 -0.00002 0.00010 151 4YY -0.00006 -0.00004 0.00010 0.00004 0.00010 152 4ZZ 0.00007 0.00005 -0.00018 -0.00004 -0.00028 153 4XY 0.00005 -0.00017 -0.00011 -0.00017 0.00020 154 4XZ 0.00007 0.00000 -0.00013 0.00000 -0.00021 155 4YZ 0.00003 -0.00005 -0.00003 -0.00011 0.00012 156 14 C 1S 0.00019 -0.00084 -0.00097 -0.00091 0.00045 157 2S -0.00098 0.00092 0.00185 0.00218 -0.00108 158 2PX -0.00175 0.00434 0.00351 0.00622 -0.00209 159 2PY 0.00063 -0.00138 -0.00179 -0.00094 0.00120 160 2PZ -0.00214 0.00186 0.00277 0.00457 -0.00154 161 3S -0.00223 0.00053 0.00410 0.00311 -0.00187 162 3PX -0.00096 0.00153 0.00190 0.00325 -0.00195 163 3PY -0.00038 -0.00007 -0.00169 -0.00049 0.00135 164 3PZ -0.00084 0.00010 0.00107 0.00230 -0.00045 165 4XX -0.00017 0.00036 0.00007 0.00000 -0.00017 166 4YY 0.00028 -0.00026 0.00005 -0.00006 0.00006 167 4ZZ -0.00006 -0.00001 -0.00019 -0.00011 0.00027 168 4XY -0.00013 -0.00001 -0.00009 -0.00016 -0.00003 169 4XZ -0.00017 0.00026 0.00006 0.00027 0.00022 170 4YZ -0.00003 0.00000 -0.00011 -0.00013 0.00000 171 15 C 1S 0.00141 -0.00439 -0.00037 -0.00042 -0.00451 172 2S -0.00296 0.00875 0.00060 0.00097 0.00810 173 2PX -0.00005 0.00171 -0.00474 -0.01002 0.00113 174 2PY -0.01124 0.00941 -0.00008 0.00101 -0.00327 175 2PZ -0.00489 0.00126 0.00107 0.00116 0.01133 176 3S -0.00243 0.00973 0.00032 -0.00008 0.00915 177 3PX -0.00011 0.00061 -0.00219 -0.00401 0.00023 178 3PY -0.00399 0.00389 -0.00003 -0.00007 -0.00089 179 3PZ -0.00238 0.00082 0.00076 0.00082 0.00525 180 4XX -0.00012 0.00002 0.00006 -0.00002 -0.00051 181 4YY 0.00074 -0.00078 -0.00001 -0.00007 0.00014 182 4ZZ -0.00048 0.00019 -0.00010 0.00003 -0.00010 183 4XY 0.00000 0.00006 0.00002 -0.00036 0.00000 184 4XZ -0.00003 -0.00003 0.00068 0.00025 0.00000 185 4YZ -0.00002 -0.00026 0.00003 0.00003 0.00039 186 16 H 1S -0.00113 -0.00096 0.00013 -0.00004 0.00202 187 2S -0.00096 -0.00140 0.00031 0.00003 0.00247 188 3PX 0.00001 0.00001 0.00002 0.00001 -0.00003 189 3PY 0.00001 -0.00001 0.00000 0.00000 0.00003 190 3PZ 0.00004 0.00007 -0.00002 0.00000 -0.00020 191 17 H 1S 0.00198 0.00177 0.00067 0.00010 0.00890 192 2S -0.00098 0.00355 0.00069 0.00017 0.00951 193 3PX -0.00002 0.00000 0.00038 0.00001 -0.00005 194 3PY -0.00024 0.00027 -0.00002 0.00001 -0.00024 195 3PZ -0.00022 0.00001 -0.00004 0.00000 -0.00014 196 18 H 1S -0.00452 0.00289 -0.00068 0.00077 -0.01072 197 2S -0.00347 0.00373 -0.00070 0.00059 -0.01142 198 3PX 0.00002 0.00000 0.00035 -0.00004 -0.00001 199 3PY 0.00007 -0.00024 -0.00001 0.00000 -0.00025 200 3PZ 0.00026 -0.00014 -0.00001 -0.00004 0.00021 201 19 H 1S 0.00686 -0.00375 0.00025 -0.00043 0.00561 202 2S 0.00726 -0.00599 0.00021 -0.00060 0.00353 203 3PX -0.00002 0.00004 -0.00010 -0.00018 0.00002 204 3PY 0.00011 0.00010 0.00002 0.00000 0.00034 205 3PZ -0.00012 0.00007 0.00001 0.00002 0.00018 206 20 H 1S -0.00045 -0.00066 0.00001 -0.00107 -0.00067 207 2S -0.00038 -0.00020 -0.00136 -0.00184 -0.00122 208 3PX -0.00005 0.00003 0.00006 0.00011 -0.00005 209 3PY 0.00001 -0.00004 -0.00004 -0.00003 0.00000 210 3PZ -0.00001 0.00004 0.00002 0.00011 -0.00003 211 21 H 1S 0.00036 -0.00042 -0.00100 -0.00176 0.00109 212 2S 0.00010 -0.00058 -0.00227 -0.00172 0.00255 213 3PX 0.00000 0.00004 0.00008 0.00011 -0.00006 214 3PY 0.00003 -0.00004 -0.00005 -0.00004 0.00004 215 3PZ 0.00000 0.00000 0.00002 0.00000 -0.00002 216 22 H 1S -0.00043 0.00072 0.00096 0.00032 0.00038 217 2S -0.00073 0.00108 0.00019 0.00035 0.00074 218 3PX -0.00001 0.00002 0.00000 0.00001 0.00003 219 3PY -0.00002 0.00003 0.00002 0.00001 -0.00002 220 3PZ 0.00000 -0.00002 -0.00004 -0.00001 0.00004 221 23 H 1S 0.00029 0.00054 -0.00008 -0.00005 -0.00145 222 2S 0.00024 0.00071 -0.00151 0.00009 -0.00284 223 3PX 0.00000 -0.00002 0.00001 0.00000 0.00004 224 3PY -0.00004 0.00003 0.00004 0.00002 0.00001 225 3PZ 0.00000 0.00002 0.00003 0.00000 0.00000 111 112 113 114 115 111 11 C 1S 2.05451 112 2S -0.06344 0.32666 113 2PX 0.00047 0.00001 0.33819 114 2PY 0.00392 -0.00609 0.00052 0.42533 115 2PZ -0.00176 -0.00456 0.00543 0.00373 0.39951 116 3S -0.16931 0.26143 -0.00968 0.01479 0.00582 117 3PX 0.00040 -0.00034 0.23160 -0.00102 -0.00840 118 3PY -0.00064 0.01773 -0.00150 0.13114 -0.01690 119 3PZ 0.00529 0.00168 -0.00443 -0.00774 0.12476 120 4XX -0.01071 -0.01600 0.00013 0.00048 -0.00022 121 4YY -0.01594 -0.00405 0.00028 -0.01311 0.00297 122 4ZZ -0.01582 -0.00438 0.00008 0.01680 -0.00411 123 4XY 0.00003 0.00000 -0.01369 0.00016 0.00198 124 4XZ -0.00036 0.00086 -0.00223 0.00140 -0.00005 125 4YZ -0.00022 0.00105 0.00207 0.00179 0.01459 126 12 C 1S 0.01243 -0.02415 0.00386 -0.02741 0.05725 127 2S -0.01988 0.03800 -0.00981 0.05874 -0.11593 128 2PX -0.00413 0.01133 0.05052 0.01080 -0.02189 129 2PY 0.02829 -0.05634 0.00816 -0.05472 0.11507 130 2PZ -0.06372 0.13393 -0.02229 0.13931 -0.25867 131 3S -0.01037 0.02528 0.00268 0.04879 -0.13244 132 3PX -0.00095 0.00298 0.02269 0.00604 -0.00604 133 3PY 0.01284 -0.02656 -0.00510 -0.01539 0.05374 134 3PZ -0.01408 0.03515 -0.00843 0.07137 -0.10348 135 4XX 0.00265 -0.00595 0.00235 -0.00263 0.00801 136 4YY 0.00154 -0.00296 -0.00005 -0.01047 0.00296 137 4ZZ -0.00548 0.01009 -0.00200 0.00873 -0.00320 138 4XY 0.00033 -0.00073 -0.00446 0.00014 0.00106 139 4XZ -0.00075 0.00147 0.01091 0.00101 -0.00194 140 4YZ 0.00450 -0.00876 0.00110 0.00306 0.01139 141 13 C 1S -0.00311 0.00462 -0.00825 0.00243 -0.00803 142 2S 0.00443 -0.01267 0.02121 -0.00502 0.02170 143 2PX 0.00575 -0.01527 -0.00233 -0.00340 0.02776 144 2PY 0.00106 -0.00355 0.00250 0.00185 0.00263 145 2PZ 0.00985 -0.02724 0.00760 -0.01065 0.02950 146 3S 0.01408 -0.01934 0.06044 -0.00713 0.03313 147 3PX 0.00630 -0.01209 0.00161 0.00489 0.02996 148 3PY 0.00070 -0.00644 0.02334 -0.00030 0.01361 149 3PZ 0.00985 -0.01522 -0.00617 -0.01046 0.01117 150 4XX 0.00035 -0.00165 0.00175 0.00020 0.00234 151 4YY 0.00012 -0.00094 0.00284 -0.00137 0.00266 152 4ZZ -0.00218 0.00409 -0.00456 0.00329 -0.00739 153 4XY 0.00022 -0.00069 -0.00162 -0.00146 0.00223 154 4XZ -0.00074 0.00185 -0.00306 0.00227 -0.00573 155 4YZ 0.00035 -0.00097 -0.00041 -0.00033 0.00117 156 14 C 1S -0.00194 0.00371 -0.01473 -0.00135 -0.00403 157 2S 0.00376 -0.00590 0.03414 0.00362 0.00603 158 2PX 0.00407 -0.00526 0.04392 0.00939 0.00474 159 2PY 0.00382 -0.00815 -0.00880 -0.00821 0.01902 160 2PZ 0.00274 -0.00551 0.04290 0.00940 0.00223 161 3S 0.00495 -0.01365 0.08018 0.00800 0.02242 162 3PX 0.00246 -0.00346 0.02539 0.01279 0.00093 163 3PY 0.00190 -0.00709 -0.02306 -0.00335 0.01830 164 3PZ -0.00014 -0.00195 0.01373 0.00040 0.00540 165 4XX 0.00017 -0.00021 0.00169 0.00173 -0.00021 166 4YY -0.00023 0.00041 0.00216 -0.00138 0.00037 167 4ZZ -0.00027 0.00022 -0.00479 0.00077 -0.00048 168 4XY 0.00017 -0.00071 -0.00089 0.00070 0.00060 169 4XZ 0.00033 -0.00063 -0.00055 0.00114 0.00011 170 4YZ 0.00003 -0.00053 -0.00169 -0.00073 0.00082 171 15 C 1S -0.00348 0.00729 -0.00058 -0.01074 -0.00475 172 2S 0.00777 -0.01778 0.00108 0.03095 0.01453 173 2PX 0.00067 -0.00285 -0.03780 0.00345 0.00302 174 2PY 0.01185 -0.02705 0.00138 0.03549 0.00732 175 2PZ 0.01098 -0.03181 0.00242 0.03591 0.02035 176 3S 0.00968 -0.01795 0.00136 0.03254 0.03253 177 3PX 0.00125 -0.00150 -0.01961 0.00417 0.00122 178 3PY 0.00607 -0.01258 0.00223 0.00139 -0.00022 179 3PZ 0.00868 -0.01911 0.00587 0.03894 0.02701 180 4XX 0.00015 -0.00023 0.00195 0.00170 0.00052 181 4YY -0.00170 0.00389 -0.00037 -0.00751 -0.00190 182 4ZZ 0.00055 -0.00160 -0.00182 0.00178 0.00120 183 4XY -0.00004 0.00017 0.00180 -0.00040 -0.00037 184 4XZ 0.00008 -0.00013 0.01283 -0.00009 -0.00073 185 4YZ -0.00132 0.00243 -0.00024 -0.00693 -0.00140 186 16 H 1S 0.00912 -0.01879 0.00141 -0.03325 0.02090 187 2S 0.00951 -0.01935 0.00472 -0.06078 0.03474 188 3PX -0.00009 0.00023 0.00069 0.00031 -0.00050 189 3PY 0.00028 -0.00047 0.00003 -0.00121 0.00175 190 3PZ -0.00092 0.00208 -0.00038 0.00348 -0.00442 191 17 H 1S -0.06425 0.12054 0.01655 0.14928 0.21454 192 2S -0.02176 0.04107 0.01528 0.13317 0.20122 193 3PX 0.00046 -0.00069 0.00835 -0.00057 -0.00099 194 3PY 0.00342 -0.00602 -0.00056 0.00279 -0.00728 195 3PZ 0.00516 -0.00878 -0.00098 -0.00708 -0.00415 196 18 H 1S 0.01292 -0.02665 -0.00053 0.04149 -0.02011 197 2S 0.01547 -0.02626 -0.00207 0.07785 -0.05292 198 3PX 0.00002 0.00002 0.00792 -0.00007 -0.00054 199 3PY -0.00103 0.00198 0.00013 -0.00574 0.00149 200 3PZ -0.00050 0.00086 -0.00063 -0.00053 -0.00037 201 19 H 1S -0.00766 0.01682 -0.00117 -0.02979 -0.00141 202 2S -0.00945 0.02131 -0.00019 -0.05494 -0.01076 203 3PX 0.00001 -0.00013 -0.00090 0.00016 0.00014 204 3PY 0.00010 -0.00021 0.00006 0.00031 0.00029 205 3PZ 0.00046 -0.00103 0.00002 0.00155 0.00042 206 20 H 1S -0.00054 0.00065 0.00526 0.00301 -0.00424 207 2S -0.00106 0.00168 -0.01967 0.00887 -0.00601 208 3PX 0.00007 -0.00008 0.00064 0.00030 -0.00013 209 3PY 0.00006 -0.00011 -0.00027 -0.00020 0.00023 210 3PZ 0.00003 0.00001 0.00013 0.00008 0.00008 211 21 H 1S -0.00014 -0.00035 -0.02161 -0.00138 0.00042 212 2S -0.00039 -0.00192 -0.05093 -0.00236 0.00574 213 3PX 0.00001 0.00007 0.00117 -0.00017 0.00000 214 3PY 0.00005 0.00003 -0.00061 -0.00009 0.00003 215 3PZ 0.00007 -0.00007 0.00034 -0.00016 0.00005 216 22 H 1S 0.00344 -0.00911 0.01660 -0.00387 0.01159 217 2S 0.00364 -0.00885 -0.00100 0.00227 0.02136 218 3PX 0.00011 -0.00045 -0.00014 -0.00004 0.00082 219 3PY 0.00000 0.00016 0.00005 0.00024 -0.00049 220 3PZ -0.00026 -0.00013 -0.00079 -0.00005 0.00085 221 23 H 1S -0.00762 0.01921 -0.00573 0.01327 -0.02924 222 2S -0.01013 0.02796 -0.03754 0.01941 -0.05784 223 3PX 0.00013 -0.00036 0.00032 -0.00048 0.00105 224 3PY 0.00015 -0.00041 0.00040 -0.00016 0.00061 225 3PZ 0.00024 -0.00019 0.00058 -0.00024 0.00045 116 117 118 119 120 116 3S 0.26038 117 3PX -0.00533 0.16161 118 3PY 0.00876 -0.00110 0.05254 119 3PZ -0.01085 -0.00799 -0.00724 0.04741 120 4XX -0.01170 0.00021 -0.00087 -0.00021 0.00092 121 4YY -0.00463 0.00011 -0.00327 0.00101 0.00024 122 4ZZ -0.00191 -0.00008 0.00409 -0.00123 0.00032 123 4XY 0.00017 -0.00979 0.00012 0.00100 -0.00003 124 4XZ 0.00108 -0.00089 0.00028 -0.00016 -0.00001 125 4YZ 0.00296 0.00088 -0.00060 0.00354 -0.00011 126 12 C 1S 0.02048 0.00061 -0.00659 -0.00391 0.00139 127 2S 0.00034 -0.00385 0.01109 -0.01956 -0.00279 128 2PX -0.00820 0.01113 0.01159 0.00198 -0.00157 129 2PY -0.09007 0.00436 0.00505 0.04063 0.00204 130 2PZ 0.10669 -0.00461 0.07915 -0.08636 -0.00515 131 3S -0.04444 -0.00199 0.01081 -0.00782 -0.00225 132 3PX -0.00541 0.00698 0.00561 0.00226 -0.00057 133 3PY -0.01394 -0.00183 -0.00201 0.00813 0.00109 134 3PZ 0.02985 0.00101 0.03452 -0.03508 -0.00102 135 4XX -0.00240 0.00156 -0.00292 0.00207 0.00034 136 4YY -0.00542 -0.00005 -0.00218 0.00161 0.00012 137 4ZZ 0.01127 -0.00145 0.00394 -0.00224 -0.00043 138 4XY 0.00001 -0.00232 -0.00012 0.00009 0.00007 139 4XZ 0.00129 0.00846 0.00048 -0.00121 -0.00003 140 4YZ -0.00739 0.00034 -0.00059 0.00393 0.00038 141 13 C 1S 0.01235 -0.00979 0.00064 -0.00936 -0.00097 142 2S -0.01367 0.02116 -0.00750 0.01302 0.00129 143 2PX 0.00213 0.01055 -0.02075 0.00318 0.00015 144 2PY 0.00514 0.00709 0.00226 -0.00591 0.00004 145 2PZ -0.03107 0.01266 -0.03167 0.02171 0.00216 146 3S 0.00486 0.05243 -0.01838 0.00852 0.00192 147 3PX 0.00573 0.00816 -0.00892 0.00263 0.00041 148 3PY -0.00783 0.01933 0.00303 0.00108 0.00023 149 3PZ -0.00871 0.00088 -0.01481 0.00510 0.00117 150 4XX -0.00141 0.00093 -0.00167 0.00125 0.00005 151 4YY -0.00203 0.00173 -0.00002 0.00099 0.00004 152 4ZZ 0.00460 -0.00310 0.00274 -0.00331 -0.00021 153 4XY 0.00035 -0.00102 -0.00112 0.00024 -0.00001 154 4XZ 0.00200 -0.00139 0.00055 -0.00203 -0.00010 155 4YZ -0.00103 -0.00018 -0.00131 0.00084 0.00006 156 14 C 1S 0.00301 -0.01106 -0.00038 -0.00061 -0.00038 157 2S -0.01330 0.02535 0.00474 0.00329 0.00072 158 2PX -0.04952 0.03867 0.01604 0.01916 0.00053 159 2PY -0.02084 -0.00898 -0.00414 0.01506 0.00045 160 2PZ -0.02113 0.03630 0.02003 0.00040 0.00063 161 3S -0.03486 0.05857 0.01235 0.00866 0.00111 162 3PX -0.02455 0.02167 0.01075 0.00793 0.00039 163 3PY -0.01560 -0.01865 0.00121 0.01002 0.00019 164 3PZ -0.00853 0.01188 0.00681 0.00156 0.00025 165 4XX -0.00131 0.00125 0.00189 0.00001 0.00001 166 4YY 0.00079 0.00156 -0.00126 0.00060 0.00003 167 4ZZ 0.00167 -0.00357 -0.00046 -0.00092 -0.00009 168 4XY 0.00025 -0.00050 -0.00020 -0.00054 -0.00001 169 4XZ -0.00183 -0.00014 0.00067 0.00037 0.00000 170 4YZ -0.00070 -0.00120 -0.00124 0.00068 0.00003 171 15 C 1S -0.00538 0.00005 -0.00348 0.00638 -0.00020 172 2S -0.01512 0.00107 0.01564 0.00395 0.00031 173 2PX 0.01573 -0.03628 -0.00228 -0.00457 -0.00017 174 2PY -0.08612 0.00160 0.04624 0.00364 -0.00010 175 2PZ 0.00126 -0.00087 -0.00719 -0.01710 -0.00065 176 3S -0.00803 0.00077 0.01335 0.00822 0.00032 177 3PX 0.00663 -0.01669 -0.00053 -0.00241 0.00000 178 3PY -0.03186 0.00156 0.00872 0.00146 0.00001 179 3PZ -0.00422 0.00319 0.00357 -0.00169 0.00003 180 4XX -0.00145 0.00140 0.00194 0.00012 0.00008 181 4YY 0.00524 -0.00017 -0.00383 -0.00015 -0.00011 182 4ZZ -0.00206 -0.00140 0.00080 -0.00037 -0.00004 183 4XY 0.00027 0.00092 -0.00009 -0.00025 -0.00002 184 4XZ -0.00071 0.00928 -0.00026 -0.00050 0.00002 185 4YZ 0.00299 -0.00020 -0.00228 -0.00149 -0.00021 186 16 H 1S -0.06177 0.00130 0.00281 0.01863 0.00015 187 2S -0.06024 0.00370 -0.00342 0.02239 0.00048 188 3PX -0.00003 0.00003 0.00024 -0.00001 -0.00003 189 3PY 0.00165 -0.00006 -0.00071 -0.00015 0.00006 190 3PZ 0.00173 -0.00010 0.00169 -0.00150 -0.00008 191 17 H 1S 0.11335 0.00387 0.04121 0.06318 -0.00598 192 2S 0.05047 0.00334 0.02874 0.05687 -0.00248 193 3PX -0.00095 0.00577 -0.00021 -0.00041 0.00004 194 3PY -0.00496 -0.00018 0.00083 -0.00242 0.00028 195 3PZ -0.00758 -0.00054 -0.00254 -0.00121 0.00041 196 18 H 1S -0.04554 0.00112 0.02090 -0.00189 0.00094 197 2S -0.04208 0.00095 0.03480 -0.01094 0.00146 198 3PX 0.00004 0.00556 -0.00011 -0.00039 0.00001 199 3PY 0.00071 0.00009 -0.00151 0.00081 -0.00010 200 3PZ 0.00152 -0.00044 -0.00037 0.00006 0.00002 201 19 H 1S 0.05385 -0.00100 -0.03085 -0.00020 -0.00009 202 2S 0.04941 -0.00019 -0.03977 -0.00005 -0.00028 203 3PX 0.00020 -0.00083 0.00001 -0.00008 0.00000 204 3PY 0.00111 0.00001 -0.00051 0.00001 0.00002 205 3PZ -0.00048 -0.00004 0.00014 -0.00024 0.00001 206 20 H 1S 0.01783 0.00309 0.00289 -0.01226 0.00008 207 2S 0.01780 -0.01465 0.00561 -0.01115 -0.00008 208 3PX -0.00004 0.00059 0.00034 -0.00021 0.00002 209 3PY -0.00007 -0.00030 -0.00007 0.00010 0.00001 210 3PZ -0.00076 0.00023 0.00035 0.00032 0.00000 211 21 H 1S 0.01175 -0.01776 -0.01179 -0.00229 -0.00019 212 2S 0.01352 -0.03851 -0.01476 -0.00131 -0.00035 213 3PX -0.00067 0.00095 0.00009 0.00034 0.00001 214 3PY 0.00012 -0.00055 -0.00015 0.00004 -0.00001 215 3PZ 0.00021 0.00022 -0.00024 -0.00006 0.00001 216 22 H 1S -0.01851 0.01014 -0.00361 0.01256 0.00117 217 2S -0.01898 -0.00541 -0.00190 0.01581 0.00080 218 3PX -0.00062 0.00020 -0.00037 0.00057 0.00005 219 3PY 0.00048 0.00017 0.00015 -0.00046 -0.00002 220 3PZ 0.00009 -0.00045 -0.00053 0.00024 0.00000 221 23 H 1S 0.02243 -0.00390 0.02342 -0.01692 -0.00111 222 2S 0.03271 -0.02529 0.02939 -0.02846 -0.00156 223 3PX 0.00013 0.00044 -0.00040 0.00009 0.00001 224 3PY -0.00032 0.00035 -0.00032 0.00018 0.00002 225 3PZ -0.00018 0.00053 0.00021 0.00014 0.00002 121 122 123 124 125 121 4YY 0.00099 122 4ZZ -0.00055 0.00121 123 4XY 0.00000 0.00000 0.00073 124 4XZ -0.00008 0.00003 -0.00008 0.00030 125 4YZ -0.00006 -0.00003 0.00004 0.00002 0.00137 126 12 C 1S 0.00141 -0.00439 0.00037 -0.00042 0.00451 127 2S -0.00296 0.00875 -0.00060 0.00097 -0.00810 128 2PX -0.00005 0.00171 0.00474 -0.01002 -0.00113 129 2PY 0.01124 -0.00941 -0.00008 -0.00101 -0.00327 130 2PZ -0.00488 0.00126 -0.00107 0.00116 -0.01133 131 3S -0.00243 0.00973 -0.00033 -0.00008 -0.00915 132 3PX -0.00011 0.00061 0.00219 -0.00401 -0.00023 133 3PY 0.00399 -0.00389 -0.00003 0.00007 -0.00089 134 3PZ -0.00238 0.00082 -0.00076 0.00082 -0.00525 135 4XX -0.00012 0.00002 -0.00006 -0.00002 0.00051 136 4YY 0.00074 -0.00078 0.00001 -0.00007 -0.00014 137 4ZZ -0.00048 0.00019 0.00010 0.00003 0.00010 138 4XY 0.00000 -0.00006 0.00002 0.00036 0.00000 139 4XZ -0.00003 -0.00003 -0.00068 0.00025 0.00000 140 4YZ 0.00002 0.00026 0.00003 -0.00003 0.00039 141 13 C 1S 0.00019 -0.00084 0.00097 -0.00091 -0.00045 142 2S -0.00098 0.00092 -0.00185 0.00218 0.00108 143 2PX -0.00175 0.00434 -0.00351 0.00622 0.00208 144 2PY -0.00063 0.00138 -0.00179 0.00094 0.00120 145 2PZ -0.00214 0.00186 -0.00277 0.00457 0.00154 146 3S -0.00223 0.00053 -0.00410 0.00311 0.00187 147 3PX -0.00096 0.00153 -0.00190 0.00325 0.00195 148 3PY 0.00038 0.00007 -0.00169 0.00049 0.00135 149 3PZ -0.00084 0.00010 -0.00107 0.00230 0.00045 150 4XX -0.00017 0.00036 -0.00007 0.00000 0.00017 151 4YY 0.00028 -0.00026 -0.00005 -0.00006 -0.00006 152 4ZZ -0.00006 -0.00001 0.00019 -0.00011 -0.00027 153 4XY 0.00013 0.00001 -0.00009 0.00016 -0.00003 154 4XZ -0.00017 0.00026 -0.00006 0.00027 -0.00022 155 4YZ 0.00003 0.00000 -0.00011 0.00013 0.00000 156 14 C 1S -0.00018 0.00003 0.00028 -0.00014 0.00006 157 2S 0.00041 -0.00011 -0.00077 0.00016 -0.00063 158 2PX -0.00002 -0.00033 0.00002 0.00019 -0.00091 159 2PY 0.00130 -0.00175 0.00122 0.00005 0.00012 160 2PZ -0.00058 0.00005 -0.00042 0.00056 -0.00114 161 3S 0.00181 -0.00148 -0.00258 0.00031 -0.00134 162 3PX -0.00015 -0.00006 -0.00010 0.00009 -0.00116 163 3PY 0.00154 -0.00144 0.00164 -0.00038 0.00031 164 3PZ -0.00023 -0.00010 0.00031 0.00019 -0.00028 165 4XX -0.00005 0.00005 -0.00009 -0.00002 -0.00010 166 4YY -0.00006 -0.00004 -0.00010 0.00004 -0.00010 167 4ZZ 0.00007 0.00005 0.00018 -0.00004 0.00028 168 4XY -0.00005 0.00017 -0.00011 0.00017 0.00020 169 4XZ 0.00007 0.00000 0.00013 0.00000 0.00021 170 4YZ -0.00003 0.00005 -0.00003 0.00011 0.00012 171 15 C 1S -0.00082 -0.00034 -0.00013 -0.00001 -0.00200 172 2S 0.00139 0.00028 0.00036 -0.00013 0.00408 173 2PX 0.00019 0.00039 -0.00199 0.00039 0.00098 174 2PY 0.00308 0.00056 0.00041 -0.00001 0.00597 175 2PZ 0.00336 0.00138 0.00093 0.00019 0.01115 176 3S 0.00076 0.00084 -0.00026 0.00030 0.00598 177 3PX 0.00007 0.00012 -0.00099 0.00086 0.00026 178 3PY 0.00084 0.00082 -0.00029 0.00023 0.00318 179 3PZ 0.00073 0.00127 0.00036 0.00023 0.00520 180 4XX -0.00012 0.00003 -0.00010 0.00001 -0.00028 181 4YY -0.00008 -0.00026 0.00000 -0.00001 -0.00023 182 4ZZ 0.00030 0.00001 0.00010 -0.00001 0.00021 183 4XY 0.00003 0.00000 -0.00022 -0.00005 0.00004 184 4XZ 0.00004 -0.00001 -0.00052 0.00001 0.00009 185 4YZ 0.00033 -0.00029 0.00004 -0.00001 0.00039 186 16 H 1S 0.00686 -0.00375 -0.00025 -0.00043 -0.00561 187 2S 0.00726 -0.00599 -0.00021 -0.00060 -0.00353 188 3PX -0.00002 0.00004 0.00010 -0.00018 -0.00002 189 3PY -0.00011 -0.00010 0.00002 0.00000 0.00034 190 3PZ -0.00012 0.00007 -0.00001 0.00002 -0.00018 191 17 H 1S -0.00452 0.00289 0.00068 0.00077 0.01072 192 2S -0.00347 0.00373 0.00070 0.00059 0.01142 193 3PX 0.00002 0.00000 -0.00035 -0.00004 0.00001 194 3PY -0.00007 0.00024 -0.00001 0.00000 -0.00025 195 3PZ 0.00026 -0.00014 0.00001 -0.00004 -0.00021 196 18 H 1S 0.00199 0.00177 -0.00067 0.00010 -0.00890 197 2S -0.00098 0.00355 -0.00069 0.00017 -0.00951 198 3PX -0.00002 0.00000 -0.00038 0.00001 0.00005 199 3PY 0.00024 -0.00027 -0.00002 -0.00001 -0.00024 200 3PZ -0.00022 0.00001 0.00004 0.00000 0.00014 201 19 H 1S -0.00113 -0.00096 -0.00013 -0.00004 -0.00202 202 2S -0.00096 -0.00140 -0.00031 0.00003 -0.00247 203 3PX 0.00001 0.00001 -0.00002 0.00001 0.00003 204 3PY -0.00001 0.00001 0.00000 0.00000 0.00003 205 3PZ 0.00004 0.00007 0.00002 0.00000 0.00020 206 20 H 1S -0.00043 0.00072 -0.00096 0.00032 -0.00038 207 2S -0.00073 0.00108 -0.00019 0.00035 -0.00074 208 3PX -0.00001 0.00002 0.00000 0.00001 -0.00003 209 3PY 0.00002 -0.00003 0.00002 -0.00001 -0.00002 210 3PZ 0.00000 -0.00002 0.00004 -0.00001 -0.00004 211 21 H 1S 0.00029 0.00054 0.00008 -0.00005 0.00145 212 2S 0.00024 0.00071 0.00151 0.00009 0.00284 213 3PX 0.00000 -0.00002 -0.00001 0.00000 -0.00004 214 3PY 0.00004 -0.00003 0.00004 -0.00002 0.00001 215 3PZ 0.00000 0.00002 -0.00003 0.00000 0.00000 216 22 H 1S -0.00045 -0.00066 -0.00001 -0.00107 0.00067 217 2S -0.00038 -0.00020 0.00136 -0.00184 0.00122 218 3PX -0.00005 0.00003 -0.00006 0.00011 0.00005 219 3PY -0.00001 0.00004 -0.00004 0.00003 0.00000 220 3PZ -0.00001 0.00004 -0.00002 0.00011 0.00003 221 23 H 1S 0.00036 -0.00042 0.00100 -0.00176 -0.00109 222 2S 0.00010 -0.00058 0.00227 -0.00172 -0.00255 223 3PX 0.00000 0.00004 -0.00008 0.00011 0.00006 224 3PY -0.00003 0.00004 -0.00005 0.00004 0.00004 225 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00002 126 127 128 129 130 126 12 C 1S 2.05365 127 2S -0.05134 0.30909 128 2PX -0.00217 0.00015 0.38670 129 2PY -0.00308 -0.00026 -0.00024 0.40638 130 2PZ 0.00043 -0.00037 -0.00073 -0.00061 0.38946 131 3S -0.22459 0.30461 0.04983 -0.01448 -0.00720 132 3PX 0.00079 -0.00665 0.15887 -0.00304 -0.00162 133 3PY 0.02588 -0.01364 -0.02229 0.15205 -0.00048 134 3PZ 0.00483 -0.00878 -0.01716 -0.00077 0.16439 135 4XX -0.01355 -0.00741 -0.00185 -0.00812 -0.01120 136 4YY -0.01325 -0.00569 -0.00015 0.01767 0.00091 137 4ZZ -0.01380 -0.00654 0.00176 -0.01030 0.01025 138 4XY 0.00012 0.00009 -0.01129 0.00084 0.00015 139 4XZ 0.00004 -0.00005 -0.01230 0.00012 0.00315 140 4YZ 0.00008 0.00003 -0.00019 0.00128 -0.01311 141 13 C 1S 0.00993 -0.01630 0.05097 0.02163 0.02622 142 2S -0.01934 0.02646 -0.10016 -0.04016 -0.05416 143 2PX -0.05088 0.10688 -0.22569 -0.08764 -0.11806 144 2PY -0.01737 0.03712 -0.09241 -0.02474 -0.04718 145 2PZ -0.02567 0.05363 -0.12024 -0.04565 -0.05422 146 3S 0.02176 -0.00516 -0.14023 -0.07528 -0.06007 147 3PX -0.00384 0.02564 -0.12179 -0.04005 -0.05615 148 3PY -0.00439 0.00601 -0.04816 0.00683 -0.02426 149 3PZ -0.00096 0.01029 -0.06657 -0.01795 -0.01794 150 4XX -0.00346 0.00660 0.00127 -0.00585 -0.00849 151 4YY 0.00097 -0.00254 0.00395 0.00954 0.00208 152 4ZZ 0.00088 -0.00185 0.00243 -0.00022 0.01019 153 4XY -0.00318 0.00577 -0.00686 0.00437 -0.00425 154 4XZ -0.00350 0.00691 -0.00916 -0.00412 0.00264 155 4YZ -0.00158 0.00284 -0.00436 0.00244 -0.00096 156 14 C 1S -0.00216 0.00470 -0.00367 -0.00990 -0.00360 157 2S 0.00495 -0.00900 0.01241 0.01845 0.00962 158 2PX 0.00406 -0.01695 0.01297 0.01019 0.01252 159 2PY 0.00798 -0.02421 0.03273 0.03611 0.01394 160 2PZ 0.00172 -0.00832 0.00625 0.00441 0.00509 161 3S -0.00292 -0.01824 0.00428 0.08304 0.02284 162 3PX -0.00045 -0.00969 0.00655 0.00927 0.01464 163 3PY 0.00357 -0.01647 0.02956 0.04903 0.00984 164 3PZ -0.00033 -0.00400 0.00680 0.00271 -0.00392 165 4XX -0.00011 -0.00043 0.00024 0.00041 0.00091 166 4YY -0.00050 0.00059 -0.00123 -0.00128 -0.00072 167 4ZZ -0.00044 0.00082 0.00001 -0.00042 -0.00076 168 4XY -0.00115 0.00251 -0.00677 -0.00363 -0.00356 169 4XZ 0.00036 -0.00102 0.00116 0.00079 0.00031 170 4YZ -0.00062 0.00134 -0.00328 -0.00199 -0.00193 171 15 C 1S -0.00553 0.00568 -0.00103 -0.00880 0.00099 172 2S 0.00568 -0.02223 0.00419 0.02954 0.00123 173 2PX -0.00102 0.00419 -0.04558 -0.00140 -0.00304 174 2PY 0.00880 -0.02954 0.00141 0.02746 -0.00135 175 2PZ 0.00099 0.00123 -0.00304 0.00135 -0.05086 176 3S 0.03387 -0.02392 -0.00709 0.01434 -0.02231 177 3PX -0.00005 0.00219 -0.03634 0.00168 0.00280 178 3PY 0.01402 -0.00540 -0.00753 -0.02275 -0.01986 179 3PZ 0.00219 -0.00238 -0.00730 0.00663 -0.02505 180 4XX -0.00044 -0.00055 -0.00054 0.00174 0.00157 181 4YY -0.00143 0.00112 0.00004 -0.00185 0.00017 182 4ZZ -0.00052 -0.00043 0.00046 0.00167 -0.00099 183 4XY 0.00006 0.00002 -0.00160 -0.00004 0.00005 184 4XZ 0.00006 -0.00015 -0.00087 0.00006 -0.00013 185 4YZ 0.00023 -0.00030 -0.00007 0.00013 -0.00231 186 16 H 1S -0.05803 0.10907 0.00392 0.26925 0.00798 187 2S -0.01924 0.03505 0.00279 0.24611 0.01221 188 3PX 0.00013 -0.00018 0.00738 -0.00048 0.00007 189 3PY 0.00583 -0.00970 -0.00034 -0.00803 -0.00061 190 3PZ 0.00017 -0.00022 0.00019 -0.00052 0.00695 191 17 H 1S 0.01114 -0.02552 -0.00246 0.00066 -0.05245 192 2S 0.01559 -0.02750 -0.00717 -0.00498 -0.09565 193 3PX 0.00000 -0.00003 0.00087 0.00001 -0.00034 194 3PY -0.00082 0.00155 0.00020 -0.00142 0.00321 195 3PZ 0.00077 -0.00068 -0.00034 0.00086 -0.00362 196 18 H 1S -0.00715 0.01757 0.00253 -0.01857 0.03736 197 2S -0.01089 0.02168 0.00647 -0.03332 0.07355 198 3PX -0.00001 -0.00004 -0.00122 0.00001 0.00002 199 3PY 0.00025 -0.00058 -0.00015 0.00077 -0.00135 200 3PZ -0.00013 -0.00014 0.00019 -0.00004 -0.00002 201 19 H 1S -0.00243 0.00959 -0.00038 -0.00808 -0.00119 202 2S -0.00238 0.01469 -0.00412 -0.02314 -0.00651 203 3PX -0.00005 0.00007 -0.00057 0.00002 -0.00014 204 3PY 0.00022 0.00002 -0.00001 0.00008 -0.00019 205 3PZ -0.00003 0.00009 0.00003 -0.00002 -0.00076 206 20 H 1S -0.00271 0.01034 -0.01748 -0.00869 -0.00575 207 2S -0.00462 0.01262 -0.02274 -0.01800 -0.00471 208 3PX 0.00013 0.00008 -0.00004 -0.00005 0.00014 209 3PY 0.00034 -0.00050 0.00112 0.00067 0.00048 210 3PZ 0.00017 -0.00040 0.00075 0.00030 0.00040 211 21 H 1S -0.00219 0.01000 -0.01299 -0.00816 -0.01104 212 2S -0.00356 0.01199 -0.01449 -0.01808 -0.02429 213 3PX 0.00021 -0.00025 0.00048 0.00012 0.00022 214 3PY 0.00037 -0.00054 0.00099 0.00075 0.00059 215 3PZ 0.00003 0.00024 -0.00048 -0.00017 -0.00028 216 22 H 1S 0.00723 -0.02038 0.03394 -0.00022 -0.00143 217 2S 0.00969 -0.02253 0.07106 -0.00107 -0.00962 218 3PX -0.00076 0.00112 -0.00463 -0.00109 -0.00149 219 3PY -0.00017 0.00079 -0.00204 -0.00061 -0.00036 220 3PZ -0.00054 0.00120 -0.00266 -0.00045 -0.00105 221 23 H 1S 0.00710 -0.01950 0.01941 0.00089 0.02933 222 2S 0.01092 -0.02394 0.03342 0.00303 0.06946 223 3PX -0.00082 0.00149 -0.00434 -0.00099 -0.00263 224 3PY -0.00019 0.00082 -0.00147 -0.00073 -0.00140 225 3PZ -0.00031 0.00024 -0.00180 -0.00061 -0.00157 131 132 133 134 135 131 3S 0.39066 132 3PX 0.01729 0.07280 133 3PY -0.05257 -0.01242 0.07862 134 3PZ -0.02534 -0.00660 0.00479 0.08038 135 4XX -0.00748 -0.00069 -0.00186 -0.00372 0.00137 136 4YY -0.00355 -0.00011 0.00590 0.00042 -0.00038 137 4ZZ -0.00640 0.00088 -0.00292 0.00379 -0.00002 138 4XY -0.00138 -0.00390 0.00117 0.00044 0.00000 139 4XZ -0.00084 -0.00433 0.00023 0.00175 -0.00003 140 4YZ 0.00020 0.00009 0.00050 -0.00442 0.00033 141 13 C 1S -0.00028 0.00844 0.00953 0.00315 -0.00392 142 2S 0.01191 -0.02365 -0.01800 -0.01093 0.00692 143 2PX 0.08770 -0.09022 -0.02117 -0.04660 -0.00237 144 2PY 0.02030 -0.05077 -0.00800 -0.02539 0.00574 145 2PZ 0.04967 -0.06017 -0.01598 -0.01029 0.00786 146 3S -0.04380 -0.03524 -0.01544 -0.00347 0.00871 147 3PX 0.00327 -0.04679 -0.00268 -0.01789 -0.00012 148 3PY -0.00173 -0.02493 0.00109 -0.01146 0.00275 149 3PZ -0.00447 -0.03155 0.00040 0.00020 0.00380 150 4XX 0.00727 -0.00052 -0.00245 -0.00373 0.00038 151 4YY -0.00208 0.00169 0.00373 0.00092 -0.00043 152 4ZZ -0.00257 0.00062 0.00042 0.00349 -0.00041 153 4XY 0.00435 -0.00313 0.00268 -0.00226 -0.00023 154 4XZ 0.00599 -0.00365 -0.00113 0.00105 -0.00037 155 4YZ 0.00208 -0.00264 0.00139 0.00043 0.00015 156 14 C 1S 0.00495 -0.00363 -0.00559 -0.00276 0.00026 157 2S -0.00994 0.00911 0.01052 0.00565 -0.00080 158 2PX 0.00364 0.01597 -0.02234 0.02050 -0.00066 159 2PY -0.01604 0.03229 0.00699 0.01606 -0.00277 160 2PZ 0.00213 0.01960 -0.01250 -0.00863 -0.00057 161 3S -0.02124 0.00506 0.03391 0.01621 -0.00199 162 3PX -0.00133 0.00789 -0.00607 0.01531 -0.00017 163 3PY -0.01030 0.01937 0.01432 0.00632 -0.00224 164 3PZ 0.00018 0.01083 -0.00312 -0.00661 0.00010 165 4XX 0.00024 -0.00016 -0.00094 -0.00021 -0.00006 166 4YY 0.00047 0.00060 -0.00046 0.00047 0.00014 167 4ZZ -0.00022 -0.00101 0.00084 -0.00054 0.00007 168 4XY 0.00163 -0.00302 -0.00078 -0.00189 -0.00004 169 4XZ -0.00063 0.00090 -0.00049 0.00054 -0.00002 170 4YZ 0.00126 -0.00221 -0.00065 -0.00029 0.00025 171 15 C 1S 0.03387 -0.00005 -0.01402 0.00219 -0.00044 172 2S -0.02392 0.00220 0.00540 -0.00238 -0.00055 173 2PX -0.00710 -0.03634 0.00753 -0.00730 -0.00054 174 2PY -0.01434 -0.00168 -0.02276 -0.00663 -0.00174 175 2PZ -0.02231 0.00281 0.01986 -0.02505 0.00157 176 3S -0.01959 -0.00506 -0.00900 -0.01917 -0.00092 177 3PX -0.00506 -0.02296 0.00588 0.00023 -0.00050 178 3PY 0.00900 -0.00588 -0.02652 -0.01336 -0.00059 179 3PZ -0.01916 0.00023 0.01336 -0.00691 0.00025 180 4XX -0.00092 -0.00050 0.00059 0.00025 0.00001 181 4YY 0.00030 0.00020 -0.00002 0.00044 -0.00004 182 4ZZ -0.00070 0.00019 0.00128 -0.00024 0.00009 183 4XY -0.00052 -0.00187 -0.00009 0.00003 0.00000 184 4XZ -0.00041 -0.00032 -0.00006 0.00061 0.00011 185 4YZ -0.00111 -0.00002 0.00067 -0.00224 0.00008 186 16 H 1S 0.10696 -0.00237 0.09151 -0.00016 -0.00869 187 2S 0.03649 0.00052 0.07933 0.00544 -0.00745 188 3PX 0.00068 0.00311 -0.00055 -0.00028 -0.00001 189 3PY -0.00966 0.00008 -0.00237 0.00000 0.00038 190 3PZ -0.00025 0.00005 -0.00021 0.00297 -0.00020 191 17 H 1S -0.04261 0.00062 0.00491 -0.02474 0.00184 192 2S -0.04170 -0.00157 0.00441 -0.03993 0.00380 193 3PX 0.00054 0.00043 -0.00029 -0.00013 0.00005 194 3PY 0.00208 0.00008 -0.00058 0.00172 -0.00006 195 3PZ 0.00004 -0.00017 0.00028 -0.00127 0.00012 196 18 H 1S 0.03050 0.00135 -0.00355 0.03107 0.00008 197 2S 0.03690 0.00287 -0.01371 0.04469 -0.00085 198 3PX -0.00010 -0.00057 -0.00008 0.00007 0.00005 199 3PY -0.00027 -0.00010 0.00035 -0.00046 0.00004 200 3PZ -0.00024 0.00004 -0.00038 -0.00047 -0.00003 201 19 H 1S -0.00101 0.00176 0.01447 0.00275 0.00052 202 2S 0.01045 -0.00036 0.00409 0.00184 0.00006 203 3PX -0.00005 -0.00049 0.00017 -0.00025 -0.00001 204 3PY -0.00029 0.00002 0.00054 -0.00006 0.00002 205 3PZ -0.00021 0.00009 0.00027 -0.00029 0.00003 206 20 H 1S 0.00088 -0.01016 0.00772 -0.01570 0.00010 207 2S 0.00664 -0.01292 0.00075 -0.01444 -0.00032 208 3PX -0.00001 0.00013 0.00012 -0.00023 -0.00001 209 3PY -0.00045 0.00070 0.00034 0.00014 -0.00003 210 3PZ 0.00003 0.00073 -0.00047 0.00034 -0.00003 211 21 H 1S -0.00060 -0.01922 0.01001 -0.00006 0.00133 212 2S 0.00078 -0.01880 0.00652 -0.00712 0.00219 213 3PX 0.00007 0.00039 -0.00031 0.00043 0.00001 214 3PY -0.00071 0.00053 0.00051 0.00049 -0.00008 215 3PZ -0.00007 -0.00058 0.00037 -0.00008 0.00004 216 22 H 1S -0.01802 0.01257 -0.00813 0.00558 0.00816 217 2S -0.01105 0.02433 -0.01019 -0.00124 0.00618 218 3PX 0.00057 -0.00176 -0.00052 -0.00020 0.00033 219 3PY 0.00047 -0.00114 -0.00002 -0.00031 -0.00007 220 3PZ 0.00115 -0.00142 0.00014 -0.00041 -0.00011 221 23 H 1S -0.02748 0.01877 -0.00111 0.00709 -0.00148 222 2S -0.03477 0.02015 0.00326 0.02148 -0.00373 223 3PX 0.00082 -0.00173 0.00000 -0.00107 -0.00004 224 3PY 0.00087 -0.00107 -0.00028 -0.00074 0.00011 225 3PZ -0.00027 -0.00019 -0.00040 -0.00055 0.00019 136 137 138 139 140 136 4YY 0.00142 137 4ZZ -0.00048 0.00138 138 4XY 0.00004 -0.00005 0.00066 139 4XZ 0.00002 0.00000 0.00023 0.00119 140 4YZ 0.00001 -0.00040 0.00001 -0.00008 0.00079 141 13 C 1S 0.00179 0.00056 -0.00282 -0.00395 -0.00155 142 2S -0.00385 -0.00206 0.00532 0.00749 0.00311 143 2PX -0.00328 -0.00139 0.00735 0.00876 0.00513 144 2PY -0.00835 0.00089 -0.00458 0.00431 -0.00218 145 2PZ -0.00204 -0.00912 0.00459 -0.00298 0.00139 146 3S -0.00498 -0.00127 0.00636 0.01017 0.00360 147 3PX -0.00170 -0.00011 0.00400 0.00475 0.00264 148 3PY -0.00264 -0.00045 -0.00202 0.00302 -0.00070 149 3PZ -0.00091 -0.00341 0.00268 -0.00114 0.00021 150 4XX -0.00047 -0.00032 -0.00023 -0.00035 0.00019 151 4YY 0.00080 -0.00026 0.00013 -0.00014 0.00009 152 4ZZ -0.00014 0.00068 -0.00029 0.00003 -0.00048 153 4XY 0.00015 -0.00020 0.00020 0.00020 0.00015 154 4XZ -0.00017 0.00011 0.00032 0.00038 -0.00006 155 4YZ 0.00009 -0.00037 0.00014 -0.00011 0.00004 156 14 C 1S -0.00147 0.00041 -0.00095 -0.00048 -0.00054 157 2S 0.00302 -0.00084 0.00178 0.00091 0.00101 158 2PX 0.00093 -0.00160 0.00105 0.00169 0.00049 159 2PY 0.00683 -0.00264 0.00653 -0.00100 0.00341 160 2PZ 0.00026 -0.00050 0.00048 0.00211 0.00014 161 3S 0.00597 -0.00227 0.00191 0.00269 0.00111 162 3PX 0.00037 -0.00038 0.00044 0.00112 0.00015 163 3PY 0.00466 -0.00161 0.00265 -0.00185 0.00139 164 3PZ -0.00002 -0.00013 0.00035 0.00052 0.00002 165 4XX -0.00013 0.00008 -0.00020 0.00004 -0.00009 166 4YY 0.00002 -0.00010 0.00029 0.00023 0.00016 167 4ZZ -0.00019 0.00011 -0.00021 -0.00024 -0.00013 168 4XY -0.00014 0.00002 0.00017 0.00021 0.00014 169 4XZ 0.00007 -0.00007 0.00005 -0.00004 0.00002 170 4YZ -0.00009 -0.00023 0.00012 -0.00018 0.00002 171 15 C 1S -0.00143 -0.00052 -0.00006 0.00006 -0.00023 172 2S 0.00112 -0.00043 -0.00002 -0.00015 0.00030 173 2PX 0.00004 0.00046 0.00160 -0.00087 0.00007 174 2PY 0.00185 -0.00167 -0.00004 -0.00006 0.00013 175 2PZ 0.00017 -0.00099 -0.00005 -0.00013 0.00231 176 3S 0.00030 -0.00070 0.00052 -0.00041 0.00111 177 3PX 0.00020 0.00019 0.00187 -0.00032 0.00002 178 3PY 0.00002 -0.00128 -0.00009 0.00006 0.00067 179 3PZ 0.00044 -0.00024 -0.00003 0.00061 0.00224 180 4XX -0.00004 0.00009 0.00000 0.00011 -0.00008 181 4YY 0.00021 -0.00004 0.00001 0.00000 -0.00003 182 4ZZ -0.00004 0.00002 0.00000 -0.00010 0.00003 183 4XY -0.00001 0.00000 -0.00027 0.00010 -0.00001 184 4XZ 0.00000 -0.00010 -0.00010 0.00051 0.00002 185 4YZ 0.00003 -0.00003 -0.00001 -0.00002 -0.00024 186 16 H 1S 0.01126 -0.00941 0.00050 0.00007 0.00061 187 2S 0.01265 -0.00821 0.00033 0.00030 0.00058 188 3PX -0.00003 0.00005 -0.00017 -0.00025 -0.00001 189 3PY -0.00019 0.00036 -0.00001 0.00000 -0.00001 190 3PZ -0.00001 0.00021 0.00000 0.00005 -0.00020 191 17 H 1S -0.00406 0.00522 0.00011 0.00022 0.00402 192 2S -0.00380 0.00226 0.00024 -0.00026 0.00585 193 3PX 0.00001 -0.00008 -0.00009 0.00028 0.00001 194 3PY -0.00005 -0.00007 0.00000 0.00000 -0.00003 195 3PZ 0.00020 -0.00038 0.00001 -0.00007 0.00008 196 18 H 1S -0.00255 0.00116 0.00012 0.00016 0.00110 197 2S -0.00348 0.00242 0.00002 0.00038 0.00006 198 3PX 0.00000 -0.00005 -0.00003 0.00033 0.00000 199 3PY 0.00009 -0.00005 0.00000 -0.00001 -0.00003 200 3PZ 0.00004 0.00000 -0.00001 -0.00003 -0.00007 201 19 H 1S 0.00025 0.00039 0.00009 -0.00002 0.00016 202 2S 0.00109 -0.00051 -0.00004 0.00018 0.00045 203 3PX 0.00001 0.00001 0.00006 -0.00003 0.00000 204 3PY 0.00000 0.00001 0.00000 0.00000 0.00002 205 3PZ 0.00000 -0.00003 0.00000 -0.00001 0.00007 206 20 H 1S -0.00102 0.00126 -0.00101 0.00097 -0.00048 207 2S -0.00184 0.00191 -0.00105 0.00058 -0.00045 208 3PX 0.00000 0.00002 -0.00002 0.00005 -0.00001 209 3PY 0.00012 -0.00004 0.00009 -0.00007 0.00004 210 3PZ 0.00002 -0.00002 0.00002 0.00000 0.00001 211 21 H 1S -0.00088 0.00015 -0.00089 -0.00131 -0.00036 212 2S -0.00181 0.00003 -0.00075 -0.00271 -0.00039 213 3PX 0.00001 -0.00003 0.00001 0.00003 0.00000 214 3PY 0.00014 0.00001 0.00009 -0.00004 0.00005 215 3PZ -0.00001 0.00000 -0.00003 0.00001 -0.00001 216 22 H 1S -0.00279 -0.00287 -0.00186 -0.00240 -0.00105 217 2S -0.00223 -0.00218 -0.00321 -0.00513 -0.00072 218 3PX -0.00018 -0.00015 0.00014 0.00015 0.00003 219 3PY -0.00009 0.00009 -0.00007 0.00011 -0.00004 220 3PZ 0.00007 -0.00009 0.00011 -0.00006 0.00006 221 23 H 1S -0.00236 0.00612 -0.00195 0.00534 -0.00126 222 2S -0.00166 0.00734 -0.00228 0.00268 -0.00310 223 3PX -0.00005 0.00000 0.00014 0.00019 0.00010 224 3PY -0.00011 -0.00008 -0.00007 -0.00005 -0.00002 225 3PZ -0.00018 0.00006 0.00002 0.00029 0.00005 141 142 143 144 145 141 13 C 1S 2.05229 142 2S -0.05539 0.30950 143 2PX 0.00097 -0.00194 0.39038 144 2PY -0.00074 -0.00047 -0.00632 0.37983 145 2PZ -0.00020 0.00197 -0.00970 -0.00255 0.39938 146 3S -0.18898 0.28700 0.04675 -0.01103 0.02047 147 3PX -0.00761 0.00573 0.17905 -0.00041 -0.00096 148 3PY 0.00391 -0.00083 -0.00032 0.16892 0.00240 149 3PZ -0.00106 0.00019 0.00187 0.00009 0.16678 150 4XX -0.01417 -0.00673 0.00149 0.00811 0.01376 151 4YY -0.01450 -0.00675 0.00038 -0.01671 0.00057 152 4ZZ -0.01333 -0.00786 -0.00181 0.00902 -0.01430 153 4XY 0.00014 -0.00081 0.01046 -0.00005 -0.00151 154 4XZ -0.00035 -0.00012 0.01469 -0.00077 -0.00289 155 4YZ 0.00001 -0.00019 -0.00122 -0.00039 0.01225 156 14 C 1S 0.01055 -0.02038 -0.00375 0.06229 -0.00291 157 2S -0.02038 0.03201 0.00771 -0.12698 0.00639 158 2PX -0.00376 0.00772 0.01004 0.00348 0.00925 159 2PY -0.06229 0.12698 -0.00351 -0.31739 -0.00210 160 2PZ -0.00291 0.00639 0.00925 0.00209 0.00494 161 3S 0.00512 0.01382 0.00726 -0.13155 0.01185 162 3PX -0.00170 0.00656 -0.00087 0.00193 0.00106 163 3PY -0.01059 0.03516 -0.01740 -0.14724 -0.01032 164 3PZ -0.00169 0.00410 0.00062 0.00245 0.00351 165 4XX 0.00205 -0.00483 -0.00066 0.00917 -0.00069 166 4YY -0.00692 0.01194 -0.00008 -0.00910 0.00022 167 4ZZ 0.00257 -0.00588 -0.00129 0.00963 -0.00044 168 4XY 0.00028 -0.00029 0.01076 -0.00020 -0.00050 169 4XZ -0.00014 0.00029 -0.00074 -0.00023 0.00001 170 4YZ 0.00022 -0.00033 -0.00076 0.00030 0.01109 171 15 C 1S -0.00216 0.00495 0.00406 -0.00798 0.00172 172 2S 0.00470 -0.00900 -0.01695 0.02421 -0.00832 173 2PX -0.00367 0.01241 0.01297 -0.03273 0.00625 174 2PY 0.00990 -0.01845 -0.01019 0.03612 -0.00441 175 2PZ -0.00360 0.00962 0.01252 -0.01394 0.00509 176 3S 0.00495 -0.00995 0.00364 0.01604 0.00213 177 3PX -0.00363 0.00911 0.01597 -0.03229 0.01960 178 3PY 0.00559 -0.01053 0.02234 0.00699 0.01250 179 3PZ -0.00276 0.00565 0.02050 -0.01606 -0.00863 180 4XX 0.00026 -0.00080 -0.00066 0.00277 -0.00057 181 4YY -0.00147 0.00302 0.00093 -0.00683 0.00026 182 4ZZ 0.00041 -0.00084 -0.00159 0.00264 -0.00050 183 4XY 0.00095 -0.00178 -0.00105 0.00652 -0.00048 184 4XZ -0.00048 0.00091 0.00169 0.00100 0.00211 185 4YZ 0.00054 -0.00101 -0.00049 0.00341 -0.00014 186 16 H 1S 0.00855 -0.01779 -0.01912 -0.02575 -0.01202 187 2S 0.00846 -0.01700 -0.03766 -0.05026 -0.02151 188 3PX 0.00079 -0.00148 -0.00430 -0.00270 -0.00194 189 3PY 0.00016 -0.00025 -0.00114 -0.00075 -0.00054 190 3PZ 0.00038 -0.00080 -0.00195 -0.00131 -0.00132 191 17 H 1S -0.00247 0.00785 0.01665 0.00560 0.00850 192 2S -0.00244 0.01026 0.02931 0.01146 0.02548 193 3PX -0.00025 0.00063 0.00018 0.00004 0.00046 194 3PY 0.00005 -0.00025 -0.00032 -0.00009 -0.00028 195 3PZ -0.00017 0.00014 0.00050 0.00020 0.00041 196 18 H 1S -0.00047 0.00033 0.00126 -0.00116 0.00021 197 2S 0.00017 -0.00239 -0.00638 0.00090 -0.00724 198 3PX -0.00040 0.00090 0.00125 0.00020 0.00127 199 3PY 0.00004 0.00004 0.00007 -0.00010 0.00031 200 3PZ -0.00003 -0.00002 -0.00032 0.00004 -0.00012 201 19 H 1S -0.00741 0.01406 0.00448 -0.03501 0.00174 202 2S -0.00855 0.01705 0.01942 -0.05809 0.00957 203 3PX -0.00025 0.00048 0.00037 -0.00161 -0.00002 204 3PY 0.00004 -0.00006 0.00001 -0.00006 0.00005 205 3PZ -0.00015 0.00031 0.00012 -0.00068 0.00034 206 20 H 1S 0.00765 -0.01900 0.01948 0.02831 -0.01308 207 2S 0.01066 -0.02241 0.02841 0.05027 -0.03164 208 3PX 0.00009 -0.00032 0.00053 0.00013 -0.00039 209 3PY -0.00091 0.00170 -0.00117 -0.00596 0.00079 210 3PZ -0.00016 0.00027 -0.00029 -0.00016 -0.00024 211 21 H 1S 0.00881 -0.02188 -0.00365 0.02885 0.02050 212 2S 0.01175 -0.02526 -0.01047 0.05321 0.03610 213 3PX -0.00011 0.00007 -0.00015 0.00009 0.00051 214 3PY -0.00089 0.00166 0.00001 -0.00599 -0.00147 215 3PZ 0.00017 -0.00042 0.00023 0.00013 0.00063 216 22 H 1S -0.05581 0.10950 -0.20987 0.08982 0.13926 217 2S -0.01277 0.03412 -0.19491 0.07752 0.12561 218 3PX -0.00433 0.00777 -0.00222 0.00399 0.00550 219 3PY 0.00185 -0.00351 0.00411 0.00511 -0.00250 220 3PZ 0.00307 -0.00502 0.00563 -0.00272 0.00407 221 23 H 1S -0.05443 0.10502 -0.00819 0.08961 -0.25105 222 2S -0.00992 0.02709 -0.01084 0.07889 -0.23828 223 3PX -0.00004 0.00050 0.00734 0.00026 -0.00141 224 3PY 0.00181 -0.00345 0.00026 0.00515 0.00489 225 3PZ -0.00532 0.00923 -0.00115 0.00474 -0.00514 146 147 148 149 150 146 3S 0.32144 147 3PX 0.03911 0.08835 148 3PY -0.00720 0.00187 0.08217 149 3PZ 0.01382 0.00544 0.00178 0.07406 150 4XX -0.00496 0.00026 0.00321 0.00523 0.00125 151 4YY -0.00544 0.00014 -0.00627 0.00029 -0.00021 152 4ZZ -0.00726 -0.00098 0.00338 -0.00559 -0.00017 153 4XY -0.00014 0.00478 -0.00026 -0.00041 0.00001 154 4XZ 0.00113 0.00647 -0.00060 -0.00090 -0.00013 155 4YZ 0.00006 -0.00037 -0.00018 0.00505 0.00040 156 14 C 1S 0.00512 -0.00170 0.01059 -0.00169 0.00205 157 2S 0.01382 0.00656 -0.03516 0.00410 -0.00483 158 2PX 0.00728 -0.00087 0.01739 0.00062 -0.00067 159 2PY 0.13155 -0.00194 -0.14724 -0.00246 -0.00917 160 2PZ 0.01186 0.00106 0.01032 0.00351 -0.00069 161 3S -0.00335 0.00611 -0.02770 0.00596 -0.00546 162 3PX 0.00611 -0.00251 0.00946 -0.00091 -0.00070 163 3PY 0.02769 -0.00946 -0.06687 -0.00482 -0.00452 164 3PZ 0.00596 -0.00091 0.00482 0.00183 -0.00015 165 4XX -0.00546 -0.00070 0.00452 -0.00015 0.00026 166 4YY 0.01364 0.00011 -0.00512 -0.00008 -0.00033 167 4ZZ -0.00622 -0.00042 0.00366 -0.00026 0.00036 168 4XY 0.00025 0.00509 0.00007 0.00005 0.00005 169 4XZ -0.00025 -0.00048 0.00043 -0.00023 -0.00006 170 4YZ -0.00068 -0.00023 0.00016 0.00461 0.00042 171 15 C 1S -0.00292 -0.00045 -0.00357 -0.00033 -0.00011 172 2S -0.01824 -0.00969 0.01647 -0.00400 -0.00043 173 2PX 0.00427 0.00654 -0.02956 0.00680 0.00024 174 2PY -0.08304 -0.00926 0.04903 -0.00271 -0.00041 175 2PZ 0.02284 0.01464 -0.00984 -0.00392 0.00091 176 3S -0.02124 -0.00133 0.01030 0.00018 0.00024 177 3PX 0.00505 0.00789 -0.01937 0.01083 -0.00016 178 3PY -0.03391 0.00607 0.01432 0.00312 0.00094 179 3PZ 0.01621 0.01531 -0.00632 -0.00661 -0.00021 180 4XX -0.00200 -0.00017 0.00224 0.00010 -0.00006 181 4YY 0.00597 0.00037 -0.00466 -0.00002 -0.00013 182 4ZZ -0.00227 -0.00038 0.00161 -0.00013 0.00008 183 4XY -0.00191 -0.00044 0.00265 -0.00035 0.00020 184 4XZ 0.00269 0.00112 0.00185 0.00052 0.00004 185 4YZ -0.00111 -0.00015 0.00139 -0.00002 0.00009 186 16 H 1S -0.05414 -0.01917 -0.00319 -0.00997 -0.00212 187 2S -0.04383 -0.02298 -0.01125 -0.01224 -0.00395 188 3PX -0.00216 -0.00227 -0.00138 -0.00106 0.00001 189 3PY 0.00159 0.00025 -0.00037 0.00016 -0.00008 190 3PZ -0.00092 -0.00093 -0.00066 -0.00051 -0.00017 191 17 H 1S 0.01181 0.01720 0.00801 -0.00185 0.00149 192 2S 0.01578 0.02338 0.01131 0.00588 0.00274 193 3PX 0.00159 0.00009 0.00055 -0.00004 0.00004 194 3PY -0.00042 -0.00031 -0.00021 -0.00007 -0.00002 195 3PZ 0.00013 0.00005 0.00002 0.00041 0.00002 196 18 H 1S 0.00512 0.00088 -0.00335 0.00155 0.00018 197 2S -0.00077 -0.00420 -0.00259 -0.00143 -0.00039 198 3PX 0.00205 0.00071 0.00062 0.00044 0.00004 199 3PY 0.00029 -0.00003 -0.00009 0.00025 0.00001 200 3PZ -0.00032 -0.00029 0.00001 -0.00004 -0.00002 201 19 H 1S 0.05397 0.00374 -0.03545 0.00036 -0.00032 202 2S 0.05556 0.00876 -0.04465 0.00176 -0.00031 203 3PX 0.00020 0.00015 -0.00097 0.00009 -0.00002 204 3PY 0.00096 0.00002 -0.00050 -0.00002 0.00001 205 3PZ 0.00047 0.00022 -0.00034 0.00001 0.00002 206 20 H 1S -0.02520 0.01149 0.01723 -0.00172 0.00012 207 2S -0.02817 0.01372 0.02111 -0.00942 0.00045 208 3PX -0.00079 0.00031 0.00066 -0.00007 -0.00006 209 3PY 0.00144 -0.00050 -0.00264 0.00036 -0.00015 210 3PZ 0.00072 -0.00028 -0.00021 -0.00016 -0.00001 211 21 H 1S -0.03398 0.00211 0.01602 0.00842 0.00167 212 2S -0.03511 -0.00145 0.02077 0.01459 0.00333 213 3PX 0.00019 -0.00012 0.00032 0.00017 0.00001 214 3PY 0.00146 0.00008 -0.00268 -0.00063 -0.00022 215 3PZ -0.00116 0.00025 0.00062 0.00032 -0.00001 216 22 H 1S 0.08213 -0.09252 0.03956 0.05397 0.00420 217 2S 0.00709 -0.08851 0.03307 0.04665 0.00568 218 3PX 0.00718 -0.00074 0.00179 0.00229 0.00009 219 3PY -0.00299 0.00185 0.00235 -0.00093 0.00009 220 3PZ -0.00386 0.00251 -0.00114 0.00181 0.00019 221 23 H 1S 0.08454 -0.00288 0.03676 -0.10364 -0.00931 222 2S 0.00867 -0.00552 0.03075 -0.09521 -0.00826 223 3PX 0.00134 0.00342 0.00020 -0.00040 -0.00002 224 3PY -0.00313 0.00010 0.00239 0.00204 0.00036 225 3PZ 0.00825 -0.00034 0.00206 -0.00217 -0.00025 151 152 153 154 155 151 4YY 0.00137 152 4ZZ -0.00025 0.00127 153 4XY 0.00014 -0.00001 0.00074 154 4XZ -0.00001 0.00019 0.00043 0.00075 155 4YZ 0.00010 -0.00044 -0.00001 -0.00010 0.00074 156 14 C 1S -0.00692 0.00257 -0.00028 -0.00014 -0.00022 157 2S 0.01194 -0.00588 0.00029 0.00029 0.00033 158 2PX -0.00008 -0.00130 -0.01076 -0.00074 0.00076 159 2PY 0.00910 -0.00963 -0.00020 0.00024 0.00030 160 2PZ 0.00022 -0.00045 0.00050 0.00001 -0.01109 161 3S 0.01364 -0.00622 -0.00025 -0.00025 0.00068 162 3PX 0.00011 -0.00042 -0.00509 -0.00048 0.00023 163 3PY 0.00512 -0.00366 0.00007 -0.00043 0.00016 164 3PZ -0.00008 -0.00026 -0.00005 -0.00023 -0.00461 165 4XX -0.00033 0.00036 -0.00005 -0.00006 -0.00042 166 4YY -0.00007 -0.00042 -0.00002 0.00000 0.00001 167 4ZZ -0.00042 0.00045 0.00002 -0.00002 0.00038 168 4XY 0.00002 -0.00002 0.00054 0.00043 -0.00011 169 4XZ 0.00000 -0.00002 -0.00043 -0.00005 0.00009 170 4YZ -0.00001 -0.00038 -0.00011 -0.00009 0.00067 171 15 C 1S -0.00050 -0.00044 0.00115 0.00036 0.00062 172 2S 0.00060 0.00082 -0.00251 -0.00102 -0.00134 173 2PX -0.00123 0.00001 0.00677 0.00116 0.00328 174 2PY 0.00128 0.00042 -0.00363 -0.00079 -0.00199 175 2PZ -0.00072 -0.00076 0.00356 0.00031 0.00193 176 3S 0.00047 -0.00022 -0.00163 -0.00063 -0.00126 177 3PX 0.00060 -0.00101 0.00302 0.00090 0.00221 178 3PY 0.00046 -0.00084 -0.00078 0.00048 -0.00065 179 3PZ 0.00047 -0.00054 0.00189 0.00054 0.00029 180 4XX 0.00014 0.00007 0.00004 -0.00002 -0.00025 181 4YY 0.00002 -0.00019 0.00014 0.00007 0.00009 182 4ZZ -0.00010 0.00011 -0.00002 -0.00007 0.00023 183 4XY -0.00029 0.00021 0.00017 -0.00005 0.00012 184 4XZ 0.00023 -0.00024 -0.00021 -0.00004 0.00018 185 4YZ -0.00016 0.00013 0.00014 -0.00002 0.00002 186 16 H 1S 0.00636 -0.00125 0.00485 -0.00003 0.00259 187 2S 0.00700 -0.00144 0.00291 -0.00130 0.00168 188 3PX 0.00009 0.00001 -0.00014 -0.00017 -0.00008 189 3PY -0.00010 0.00005 -0.00025 -0.00013 -0.00013 190 3PZ 0.00004 0.00018 -0.00008 0.00005 -0.00004 191 17 H 1S 0.00012 -0.00171 0.00038 -0.00149 0.00020 192 2S -0.00019 -0.00297 0.00075 -0.00157 0.00079 193 3PX 0.00007 -0.00012 -0.00004 -0.00006 -0.00001 194 3PY -0.00004 0.00009 -0.00004 0.00009 0.00000 195 3PZ 0.00000 -0.00007 0.00003 -0.00001 0.00001 196 18 H 1S -0.00032 0.00073 -0.00089 0.00062 -0.00033 197 2S -0.00071 0.00179 -0.00175 0.00104 -0.00112 198 3PX 0.00006 -0.00013 0.00002 -0.00001 0.00004 199 3PY 0.00003 -0.00004 0.00001 -0.00004 0.00000 200 3PZ -0.00001 0.00000 -0.00002 -0.00001 -0.00002 201 19 H 1S -0.00002 -0.00071 0.00157 0.00029 0.00095 202 2S 0.00060 -0.00181 0.00205 0.00088 0.00128 203 3PX 0.00002 -0.00002 0.00013 0.00003 0.00005 204 3PY 0.00000 0.00000 0.00001 -0.00001 0.00001 205 3PZ 0.00000 -0.00004 0.00005 0.00000 0.00005 206 20 H 1S 0.00221 0.00107 0.00644 0.00121 -0.00453 207 2S -0.00073 0.00291 0.00620 0.00178 -0.00486 208 3PX 0.00020 -0.00002 0.00008 0.00003 -0.00017 209 3PY 0.00027 -0.00020 0.00008 -0.00003 -0.00004 210 3PZ -0.00013 0.00003 -0.00016 -0.00002 -0.00012 211 21 H 1S 0.00186 -0.00022 0.00005 -0.00012 0.00762 212 2S -0.00124 0.00049 -0.00020 -0.00046 0.00760 213 3PX 0.00001 -0.00004 -0.00021 -0.00003 0.00006 214 3PY 0.00027 -0.00013 0.00001 0.00002 0.00010 215 3PZ 0.00024 -0.00007 0.00004 0.00001 0.00016 216 22 H 1S -0.00615 -0.00466 -0.00698 -0.00923 0.00481 217 2S -0.00453 -0.00329 -0.00679 -0.00888 0.00474 218 3PX -0.00031 -0.00025 -0.00009 -0.00011 0.00018 219 3PY -0.00015 0.00027 0.00009 0.00017 -0.00006 220 3PZ 0.00022 -0.00012 0.00017 0.00019 0.00013 221 23 H 1S -0.00655 0.00932 0.00015 0.00162 -0.00850 222 2S -0.00492 0.01128 0.00023 0.00217 -0.00859 223 3PX -0.00001 0.00000 0.00022 0.00027 -0.00007 224 3PY -0.00015 0.00000 0.00000 -0.00004 0.00010 225 3PZ -0.00038 0.00008 -0.00004 -0.00003 -0.00018 156 157 158 159 160 156 14 C 1S 2.05229 157 2S -0.05539 0.30950 158 2PX 0.00097 -0.00194 0.39038 159 2PY 0.00074 0.00047 0.00632 0.37983 160 2PZ -0.00020 0.00197 -0.00969 0.00255 0.39938 161 3S -0.18898 0.28700 0.04675 0.01102 0.02047 162 3PX -0.00761 0.00573 0.17905 0.00041 -0.00096 163 3PY -0.00391 0.00083 0.00032 0.16892 -0.00240 164 3PZ -0.00106 0.00019 0.00187 -0.00009 0.16678 165 4XX -0.01417 -0.00673 0.00149 -0.00811 0.01376 166 4YY -0.01450 -0.00675 0.00039 0.01672 0.00057 167 4ZZ -0.01333 -0.00786 -0.00181 -0.00902 -0.01430 168 4XY -0.00014 0.00081 -0.01046 -0.00005 0.00151 169 4XZ -0.00035 -0.00012 0.01469 0.00076 -0.00289 170 4YZ -0.00001 0.00019 0.00122 -0.00038 -0.01225 171 15 C 1S 0.00993 -0.01934 -0.05088 0.01737 -0.02567 172 2S -0.01630 0.02646 0.10688 -0.03713 0.05363 173 2PX 0.05097 -0.10016 -0.22568 0.09243 -0.12023 174 2PY -0.02164 0.04017 0.08766 -0.02476 0.04566 175 2PZ 0.02622 -0.05416 -0.11805 0.04719 -0.05422 176 3S -0.00028 0.01191 0.08770 -0.02031 0.04967 177 3PX 0.00844 -0.02365 -0.09021 0.05077 -0.06017 178 3PY -0.00953 0.01800 0.02118 -0.00801 0.01598 179 3PZ 0.00315 -0.01093 -0.04660 0.02539 -0.01029 180 4XX -0.00392 0.00692 -0.00237 -0.00574 0.00786 181 4YY 0.00179 -0.00385 -0.00328 0.00835 -0.00204 182 4ZZ 0.00056 -0.00206 -0.00139 -0.00089 -0.00912 183 4XY 0.00282 -0.00533 -0.00735 -0.00457 -0.00459 184 4XZ -0.00395 0.00749 0.00876 -0.00431 -0.00298 185 4YZ 0.00155 -0.00311 -0.00513 -0.00218 -0.00139 186 16 H 1S -0.00741 0.01406 0.00449 0.03501 0.00174 187 2S -0.00855 0.01705 0.01942 0.05808 0.00958 188 3PX -0.00025 0.00048 0.00037 0.00161 -0.00002 189 3PY -0.00004 0.00006 -0.00001 -0.00006 -0.00005 190 3PZ -0.00015 0.00031 0.00012 0.00068 0.00034 191 17 H 1S -0.00047 0.00033 0.00126 0.00116 0.00021 192 2S 0.00017 -0.00239 -0.00639 -0.00090 -0.00724 193 3PX -0.00040 0.00090 0.00125 -0.00020 0.00127 194 3PY -0.00004 -0.00004 -0.00007 -0.00010 -0.00031 195 3PZ -0.00003 -0.00002 -0.00032 -0.00004 -0.00012 196 18 H 1S -0.00247 0.00785 0.01665 -0.00560 0.00850 197 2S -0.00244 0.01026 0.02931 -0.01146 0.02548 198 3PX -0.00025 0.00063 0.00018 -0.00004 0.00046 199 3PY -0.00005 0.00025 0.00032 -0.00009 0.00028 200 3PZ -0.00017 0.00014 0.00050 -0.00020 0.00041 201 19 H 1S 0.00855 -0.01779 -0.01912 0.02576 -0.01202 202 2S 0.00846 -0.01700 -0.03766 0.05026 -0.02151 203 3PX 0.00079 -0.00148 -0.00430 0.00270 -0.00194 204 3PY -0.00016 0.00025 0.00114 -0.00075 0.00054 205 3PZ 0.00038 -0.00080 -0.00195 0.00131 -0.00132 206 20 H 1S -0.05581 0.10950 -0.20988 -0.08981 0.13926 207 2S -0.01277 0.03412 -0.19492 -0.07750 0.12561 208 3PX -0.00433 0.00777 -0.00222 -0.00399 0.00550 209 3PY -0.00185 0.00351 -0.00411 0.00511 0.00250 210 3PZ 0.00307 -0.00502 0.00563 0.00272 0.00407 211 21 H 1S -0.05443 0.10502 -0.00820 -0.08960 -0.25105 212 2S -0.00992 0.02709 -0.01085 -0.07888 -0.23828 213 3PX -0.00004 0.00050 0.00734 -0.00026 -0.00141 214 3PY -0.00181 0.00345 -0.00027 0.00515 -0.00489 215 3PZ -0.00532 0.00923 -0.00115 -0.00474 -0.00514 216 22 H 1S 0.00765 -0.01900 0.01948 -0.02831 -0.01308 217 2S 0.01066 -0.02241 0.02840 -0.05027 -0.03164 218 3PX 0.00009 -0.00032 0.00053 -0.00013 -0.00039 219 3PY 0.00091 -0.00170 0.00117 -0.00596 -0.00079 220 3PZ -0.00016 0.00027 -0.00029 0.00016 -0.00024 221 23 H 1S 0.00881 -0.02188 -0.00365 -0.02886 0.02050 222 2S 0.01175 -0.02526 -0.01047 -0.05321 0.03610 223 3PX -0.00011 0.00007 -0.00015 -0.00009 0.00051 224 3PY 0.00089 -0.00166 -0.00001 -0.00599 0.00147 225 3PZ 0.00017 -0.00042 0.00023 -0.00013 0.00063 161 162 163 164 165 161 3S 0.32144 162 3PX 0.03910 0.08834 163 3PY 0.00720 -0.00187 0.08217 164 3PZ 0.01382 0.00544 -0.00178 0.07406 165 4XX -0.00496 0.00025 -0.00321 0.00523 0.00125 166 4YY -0.00544 0.00014 0.00627 0.00029 -0.00021 167 4ZZ -0.00726 -0.00098 -0.00338 -0.00559 -0.00017 168 4XY 0.00014 -0.00478 -0.00026 0.00041 -0.00001 169 4XZ 0.00113 0.00647 0.00060 -0.00090 -0.00013 170 4YZ -0.00006 0.00037 -0.00018 -0.00505 -0.00040 171 15 C 1S 0.02177 -0.00384 0.00439 -0.00096 -0.00346 172 2S -0.00516 0.02564 -0.00601 0.01029 0.00660 173 2PX -0.14023 -0.12178 0.04817 -0.06657 0.00128 174 2PY 0.07529 0.04007 0.00682 0.01796 0.00585 175 2PZ -0.06007 -0.05614 0.02427 -0.01794 -0.00849 176 3S -0.04380 0.00327 0.00173 -0.00447 0.00727 177 3PX -0.03524 -0.04679 0.02493 -0.03155 -0.00052 178 3PY 0.01545 0.00268 0.00109 -0.00040 0.00245 179 3PZ -0.00347 -0.01789 0.01146 0.00020 -0.00373 180 4XX 0.00871 -0.00012 -0.00275 0.00380 0.00038 181 4YY -0.00498 -0.00170 0.00264 -0.00091 -0.00047 182 4ZZ -0.00127 -0.00011 0.00045 -0.00341 -0.00032 183 4XY -0.00637 -0.00400 -0.00202 -0.00268 0.00023 184 4XZ 0.01016 0.00474 -0.00302 -0.00114 -0.00035 185 4YZ -0.00360 -0.00264 -0.00070 -0.00021 -0.00019 186 16 H 1S 0.05397 0.00374 0.03545 0.00036 -0.00032 187 2S 0.05556 0.00876 0.04465 0.00176 -0.00031 188 3PX 0.00020 0.00015 0.00097 0.00009 -0.00002 189 3PY -0.00096 -0.00002 -0.00050 0.00002 -0.00001 190 3PZ 0.00047 0.00022 0.00034 0.00001 0.00002 191 17 H 1S 0.00512 0.00088 0.00335 0.00155 0.00018 192 2S -0.00077 -0.00420 0.00260 -0.00143 -0.00039 193 3PX 0.00205 0.00071 -0.00062 0.00044 0.00004 194 3PY -0.00029 0.00003 -0.00009 -0.00025 -0.00001 195 3PZ -0.00032 -0.00029 -0.00001 -0.00004 -0.00002 196 18 H 1S 0.01180 0.01720 -0.00801 -0.00185 0.00149 197 2S 0.01578 0.02338 -0.01132 0.00589 0.00274 198 3PX 0.00159 0.00009 -0.00055 -0.00004 0.00004 199 3PY 0.00042 0.00031 -0.00021 0.00007 0.00002 200 3PZ 0.00013 0.00005 -0.00002 0.00041 0.00002 201 19 H 1S -0.05414 -0.01917 0.00319 -0.00997 -0.00212 202 2S -0.04384 -0.02298 0.01125 -0.01224 -0.00395 203 3PX -0.00216 -0.00227 0.00138 -0.00106 0.00001 204 3PY -0.00159 -0.00025 -0.00037 -0.00016 0.00008 205 3PZ -0.00092 -0.00093 0.00066 -0.00051 -0.00017 206 20 H 1S 0.08214 -0.09253 -0.03956 0.05396 0.00420 207 2S 0.00709 -0.08851 -0.03307 0.04665 0.00568 208 3PX 0.00718 -0.00074 -0.00179 0.00229 0.00009 209 3PY 0.00298 -0.00185 0.00235 0.00093 -0.00009 210 3PZ -0.00386 0.00251 0.00114 0.00181 0.00019 211 21 H 1S 0.08453 -0.00289 -0.03676 -0.10364 -0.00931 212 2S 0.00867 -0.00553 -0.03075 -0.09521 -0.00826 213 3PX 0.00134 0.00342 -0.00020 -0.00040 -0.00002 214 3PY 0.00313 -0.00010 0.00239 -0.00204 -0.00036 215 3PZ 0.00825 -0.00034 -0.00206 -0.00217 -0.00025 216 22 H 1S -0.02520 0.01149 -0.01723 -0.00172 0.00012 217 2S -0.02817 0.01372 -0.02111 -0.00942 0.00045 218 3PX -0.00079 0.00031 -0.00066 -0.00007 -0.00006 219 3PY -0.00144 0.00050 -0.00264 -0.00036 0.00015 220 3PZ 0.00072 -0.00028 0.00021 -0.00016 -0.00001 221 23 H 1S -0.03398 0.00211 -0.01602 0.00842 0.00167 222 2S -0.03511 -0.00145 -0.02077 0.01459 0.00333 223 3PX 0.00019 -0.00012 -0.00032 0.00017 0.00001 224 3PY -0.00146 -0.00008 -0.00268 0.00063 0.00022 225 3PZ -0.00116 0.00025 -0.00062 0.00032 -0.00001 166 167 168 169 170 166 4YY 0.00137 167 4ZZ -0.00025 0.00127 168 4XY -0.00014 0.00001 0.00074 169 4XZ -0.00001 0.00019 -0.00043 0.00075 170 4YZ -0.00010 0.00044 -0.00001 0.00010 0.00074 171 15 C 1S 0.00097 0.00089 0.00318 -0.00350 0.00158 172 2S -0.00254 -0.00185 -0.00577 0.00691 -0.00284 173 2PX 0.00395 0.00243 0.00687 -0.00916 0.00436 174 2PY -0.00954 0.00022 0.00437 0.00412 0.00244 175 2PZ 0.00207 0.01019 0.00425 0.00264 0.00096 176 3S -0.00208 -0.00257 -0.00435 0.00599 -0.00208 177 3PX 0.00169 0.00062 0.00313 -0.00365 0.00264 178 3PY -0.00373 -0.00042 0.00267 0.00113 0.00139 179 3PZ 0.00092 0.00349 0.00226 0.00105 -0.00043 180 4XX -0.00043 -0.00041 0.00023 -0.00037 -0.00015 181 4YY 0.00080 -0.00014 -0.00015 -0.00017 -0.00009 182 4ZZ -0.00026 0.00068 0.00020 0.00011 0.00037 183 4XY -0.00013 0.00029 0.00020 -0.00032 0.00014 184 4XZ -0.00014 0.00003 -0.00020 0.00038 0.00011 185 4YZ -0.00009 0.00048 0.00015 0.00006 0.00004 186 16 H 1S -0.00001 -0.00071 -0.00157 0.00029 -0.00095 187 2S 0.00060 -0.00181 -0.00205 0.00088 -0.00128 188 3PX 0.00002 -0.00002 -0.00013 0.00003 -0.00005 189 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 190 3PZ 0.00000 -0.00004 -0.00005 0.00000 -0.00005 191 17 H 1S -0.00032 0.00073 0.00089 0.00063 0.00033 192 2S -0.00071 0.00179 0.00175 0.00104 0.00111 193 3PX 0.00006 -0.00013 -0.00002 -0.00001 -0.00004 194 3PY -0.00003 0.00004 0.00001 0.00004 0.00000 195 3PZ -0.00001 0.00000 0.00002 -0.00001 0.00002 196 18 H 1S 0.00012 -0.00171 -0.00038 -0.00149 -0.00020 197 2S -0.00019 -0.00297 -0.00075 -0.00157 -0.00079 198 3PX 0.00007 -0.00012 0.00004 -0.00006 0.00001 199 3PY 0.00004 -0.00009 -0.00004 -0.00009 0.00000 200 3PZ 0.00000 -0.00007 -0.00003 -0.00001 -0.00001 201 19 H 1S 0.00636 -0.00125 -0.00485 -0.00003 -0.00259 202 2S 0.00700 -0.00144 -0.00291 -0.00130 -0.00168 203 3PX 0.00009 0.00001 0.00014 -0.00017 0.00008 204 3PY 0.00010 -0.00005 -0.00025 0.00013 -0.00013 205 3PZ 0.00004 0.00018 0.00008 0.00005 0.00004 206 20 H 1S -0.00615 -0.00467 0.00698 -0.00923 -0.00481 207 2S -0.00453 -0.00329 0.00679 -0.00888 -0.00474 208 3PX -0.00031 -0.00025 0.00009 -0.00011 -0.00018 209 3PY 0.00015 -0.00027 0.00009 -0.00017 -0.00006 210 3PZ 0.00022 -0.00012 -0.00017 0.00019 -0.00013 211 21 H 1S -0.00655 0.00932 -0.00015 0.00162 0.00850 212 2S -0.00492 0.01128 -0.00023 0.00217 0.00859 213 3PX -0.00001 0.00000 -0.00022 0.00027 0.00007 214 3PY 0.00015 0.00000 0.00000 0.00004 0.00010 215 3PZ -0.00038 0.00008 0.00004 -0.00003 0.00018 216 22 H 1S 0.00221 0.00107 -0.00644 0.00121 0.00453 217 2S -0.00073 0.00291 -0.00620 0.00178 0.00486 218 3PX 0.00020 -0.00002 -0.00008 0.00003 0.00017 219 3PY -0.00027 0.00020 0.00008 0.00003 -0.00004 220 3PZ -0.00013 0.00003 0.00016 -0.00002 0.00012 221 23 H 1S 0.00186 -0.00022 -0.00005 -0.00012 -0.00762 222 2S -0.00124 0.00049 0.00020 -0.00046 -0.00760 223 3PX 0.00001 -0.00004 0.00021 -0.00003 -0.00006 224 3PY -0.00027 0.00013 0.00001 -0.00002 0.00010 225 3PZ 0.00024 -0.00007 -0.00004 0.00001 -0.00016 171 172 173 174 175 171 15 C 1S 2.05365 172 2S -0.05134 0.30909 173 2PX -0.00217 0.00015 0.38669 174 2PY 0.00308 0.00026 0.00023 0.40638 175 2PZ 0.00042 -0.00036 -0.00072 0.00061 0.38945 176 3S -0.22459 0.30462 0.04984 0.01448 -0.00720 177 3PX 0.00079 -0.00664 0.15887 0.00304 -0.00162 178 3PY -0.02588 0.01364 0.02229 0.15205 0.00048 179 3PZ 0.00483 -0.00878 -0.01716 0.00076 0.16439 180 4XX -0.01355 -0.00741 -0.00185 0.00812 -0.01120 181 4YY -0.01325 -0.00569 -0.00015 -0.01767 0.00091 182 4ZZ -0.01380 -0.00654 0.00176 0.01030 0.01025 183 4XY -0.00012 -0.00009 0.01129 0.00083 -0.00015 184 4XZ 0.00004 -0.00005 -0.01230 -0.00012 0.00315 185 4YZ -0.00008 -0.00003 0.00019 0.00127 0.01311 186 16 H 1S -0.00243 0.00959 -0.00038 0.00808 -0.00119 187 2S -0.00238 0.01469 -0.00412 0.02314 -0.00651 188 3PX -0.00005 0.00007 -0.00057 -0.00002 -0.00014 189 3PY -0.00022 -0.00002 0.00001 0.00008 0.00019 190 3PZ -0.00003 0.00009 0.00003 0.00002 -0.00076 191 17 H 1S -0.00715 0.01757 0.00253 0.01857 0.03736 192 2S -0.01089 0.02169 0.00647 0.03331 0.07355 193 3PX -0.00001 -0.00004 -0.00122 -0.00001 0.00002 194 3PY -0.00025 0.00058 0.00015 0.00077 0.00135 195 3PZ -0.00013 -0.00014 0.00019 0.00004 -0.00002 196 18 H 1S 0.01114 -0.02552 -0.00247 -0.00065 -0.05245 197 2S 0.01559 -0.02750 -0.00717 0.00499 -0.09565 198 3PX 0.00000 -0.00003 0.00087 -0.00001 -0.00034 199 3PY 0.00082 -0.00155 -0.00020 -0.00142 -0.00321 200 3PZ 0.00077 -0.00068 -0.00034 -0.00086 -0.00362 201 19 H 1S -0.05803 0.10907 0.00391 -0.26925 0.00796 202 2S -0.01924 0.03505 0.00279 -0.24611 0.01219 203 3PX 0.00013 -0.00018 0.00738 0.00048 0.00007 204 3PY -0.00583 0.00970 0.00034 -0.00803 0.00060 205 3PZ 0.00017 -0.00022 0.00019 0.00052 0.00695 206 20 H 1S 0.00723 -0.02038 0.03394 0.00021 -0.00143 207 2S 0.00969 -0.02253 0.07106 0.00107 -0.00962 208 3PX -0.00076 0.00112 -0.00463 0.00109 -0.00149 209 3PY 0.00017 -0.00079 0.00204 -0.00061 0.00036 210 3PZ -0.00054 0.00120 -0.00266 0.00045 -0.00105 211 21 H 1S 0.00710 -0.01950 0.01941 -0.00089 0.02933 212 2S 0.01092 -0.02394 0.03342 -0.00303 0.06946 213 3PX -0.00082 0.00149 -0.00434 0.00099 -0.00263 214 3PY 0.00019 -0.00082 0.00147 -0.00073 0.00140 215 3PZ -0.00031 0.00024 -0.00180 0.00061 -0.00157 216 22 H 1S -0.00271 0.01035 -0.01748 0.00869 -0.00575 217 2S -0.00462 0.01262 -0.02274 0.01800 -0.00472 218 3PX 0.00013 0.00008 -0.00004 0.00005 0.00014 219 3PY -0.00034 0.00050 -0.00112 0.00067 -0.00048 220 3PZ 0.00017 -0.00040 0.00075 -0.00030 0.00040 221 23 H 1S -0.00219 0.01000 -0.01299 0.00816 -0.01104 222 2S -0.00355 0.01199 -0.01449 0.01808 -0.02429 223 3PX 0.00021 -0.00025 0.00048 -0.00012 0.00022 224 3PY -0.00037 0.00054 -0.00099 0.00075 -0.00059 225 3PZ 0.00003 0.00024 -0.00048 0.00017 -0.00028 176 177 178 179 180 176 3S 0.39066 177 3PX 0.01730 0.07280 178 3PY 0.05258 0.01242 0.07861 179 3PZ -0.02534 -0.00661 -0.00480 0.08038 180 4XX -0.00747 -0.00069 0.00186 -0.00372 0.00137 181 4YY -0.00355 -0.00011 -0.00590 0.00042 -0.00038 182 4ZZ -0.00640 0.00088 0.00292 0.00379 -0.00002 183 4XY 0.00138 0.00390 0.00117 -0.00044 0.00000 184 4XZ -0.00084 -0.00433 -0.00023 0.00175 -0.00003 185 4YZ -0.00020 -0.00009 0.00050 0.00442 -0.00033 186 16 H 1S -0.00100 0.00176 -0.01447 0.00275 0.00052 187 2S 0.01045 -0.00036 -0.00409 0.00184 0.00006 188 3PX -0.00005 -0.00049 -0.00017 -0.00025 -0.00001 189 3PY 0.00029 -0.00002 0.00054 0.00006 -0.00002 190 3PZ -0.00021 0.00009 -0.00027 -0.00029 0.00003 191 17 H 1S 0.03051 0.00135 0.00354 0.03107 0.00008 192 2S 0.03690 0.00287 0.01371 0.04469 -0.00085 193 3PX -0.00010 -0.00057 0.00008 0.00007 0.00005 194 3PY 0.00027 0.00010 0.00035 0.00046 -0.00004 195 3PZ -0.00024 0.00004 0.00038 -0.00047 -0.00003 196 18 H 1S -0.04261 0.00062 -0.00491 -0.02474 0.00184 197 2S -0.04170 -0.00157 -0.00441 -0.03994 0.00380 198 3PX 0.00054 0.00043 0.00029 -0.00013 0.00005 199 3PY -0.00208 -0.00008 -0.00058 -0.00172 0.00006 200 3PZ 0.00004 -0.00017 -0.00028 -0.00127 0.00012 201 19 H 1S 0.10696 -0.00237 -0.09151 -0.00017 -0.00869 202 2S 0.03649 0.00052 -0.07933 0.00544 -0.00745 203 3PX 0.00068 0.00311 0.00055 -0.00028 -0.00001 204 3PY 0.00966 -0.00008 -0.00237 0.00000 -0.00038 205 3PZ -0.00025 0.00005 0.00021 0.00297 -0.00020 206 20 H 1S -0.01802 0.01257 0.00813 0.00558 0.00816 207 2S -0.01104 0.02433 0.01019 -0.00124 0.00618 208 3PX 0.00057 -0.00176 0.00052 -0.00020 0.00033 209 3PY -0.00047 0.00114 -0.00002 0.00031 0.00007 210 3PZ 0.00115 -0.00142 -0.00014 -0.00041 -0.00011 211 21 H 1S -0.02748 0.01877 0.00111 0.00709 -0.00148 212 2S -0.03477 0.02015 -0.00326 0.02148 -0.00373 213 3PX 0.00082 -0.00173 0.00000 -0.00107 -0.00004 214 3PY -0.00087 0.00107 -0.00028 0.00074 -0.00011 215 3PZ -0.00027 -0.00019 0.00040 -0.00055 0.00019 216 22 H 1S 0.00088 -0.01016 -0.00772 -0.01570 0.00010 217 2S 0.00664 -0.01292 -0.00075 -0.01444 -0.00032 218 3PX -0.00001 0.00013 -0.00012 -0.00023 -0.00001 219 3PY 0.00045 -0.00070 0.00034 -0.00014 0.00003 220 3PZ 0.00003 0.00073 0.00047 0.00034 -0.00003 221 23 H 1S -0.00059 -0.01921 -0.01001 -0.00006 0.00133 222 2S 0.00079 -0.01880 -0.00652 -0.00713 0.00219 223 3PX 0.00007 0.00039 0.00031 0.00043 0.00001 224 3PY 0.00071 -0.00053 0.00051 -0.00049 0.00008 225 3PZ -0.00006 -0.00058 -0.00037 -0.00008 0.00004 181 182 183 184 185 181 4YY 0.00142 182 4ZZ -0.00048 0.00138 183 4XY -0.00004 0.00005 0.00066 184 4XZ 0.00002 0.00000 -0.00023 0.00119 185 4YZ -0.00001 0.00040 0.00001 0.00008 0.00079 186 16 H 1S 0.00025 0.00039 -0.00009 -0.00002 -0.00016 187 2S 0.00109 -0.00051 0.00004 0.00018 -0.00045 188 3PX 0.00001 0.00001 -0.00006 -0.00003 0.00000 189 3PY 0.00000 -0.00001 0.00000 0.00000 0.00002 190 3PZ 0.00000 -0.00003 0.00000 -0.00001 -0.00007 191 17 H 1S -0.00255 0.00116 -0.00012 0.00016 -0.00110 192 2S -0.00348 0.00242 -0.00002 0.00038 -0.00006 193 3PX 0.00000 -0.00005 0.00003 0.00033 0.00000 194 3PY -0.00009 0.00005 0.00000 0.00001 -0.00003 195 3PZ 0.00004 0.00000 0.00001 -0.00003 0.00007 196 18 H 1S -0.00406 0.00522 -0.00011 0.00022 -0.00402 197 2S -0.00380 0.00226 -0.00024 -0.00026 -0.00585 198 3PX 0.00001 -0.00008 0.00009 0.00028 -0.00001 199 3PY 0.00005 0.00007 0.00000 0.00000 -0.00003 200 3PZ 0.00020 -0.00038 -0.00001 -0.00007 -0.00008 201 19 H 1S 0.01126 -0.00941 -0.00049 0.00007 -0.00061 202 2S 0.01265 -0.00821 -0.00033 0.00030 -0.00058 203 3PX -0.00003 0.00005 0.00017 -0.00025 0.00001 204 3PY 0.00019 -0.00036 -0.00001 0.00000 -0.00001 205 3PZ -0.00001 0.00021 0.00000 0.00005 0.00020 206 20 H 1S -0.00279 -0.00287 0.00186 -0.00240 0.00105 207 2S -0.00223 -0.00218 0.00321 -0.00513 0.00072 208 3PX -0.00018 -0.00015 -0.00014 0.00015 -0.00003 209 3PY 0.00009 -0.00009 -0.00007 -0.00011 -0.00004 210 3PZ 0.00007 -0.00009 -0.00011 -0.00006 -0.00006 211 21 H 1S -0.00237 0.00612 0.00195 0.00534 0.00126 212 2S -0.00166 0.00734 0.00228 0.00268 0.00310 213 3PX -0.00005 0.00000 -0.00014 0.00019 -0.00010 214 3PY 0.00011 0.00008 -0.00007 0.00005 -0.00002 215 3PZ -0.00018 0.00006 -0.00002 0.00029 -0.00005 216 22 H 1S -0.00102 0.00126 0.00101 0.00097 0.00048 217 2S -0.00184 0.00191 0.00105 0.00058 0.00045 218 3PX 0.00000 0.00002 0.00002 0.00005 0.00001 219 3PY -0.00012 0.00004 0.00009 0.00007 0.00004 220 3PZ 0.00002 -0.00002 -0.00002 0.00000 -0.00001 221 23 H 1S -0.00088 0.00015 0.00089 -0.00131 0.00036 222 2S -0.00181 0.00003 0.00075 -0.00271 0.00039 223 3PX 0.00001 -0.00003 -0.00001 0.00003 0.00000 224 3PY -0.00014 -0.00001 0.00009 0.00004 0.00005 225 3PZ -0.00001 0.00000 0.00003 0.00001 0.00001 186 187 188 189 190 186 16 H 1S 0.22201 187 2S 0.18452 0.17371 188 3PX -0.00032 -0.00028 0.00015 189 3PY -0.00884 -0.00610 0.00001 0.00048 190 3PZ -0.00027 -0.00013 0.00001 0.00001 0.00013 191 17 H 1S -0.02074 -0.02208 -0.00005 0.00070 -0.00059 192 2S -0.02562 -0.02702 -0.00013 0.00102 -0.00133 193 3PX 0.00005 0.00013 0.00001 0.00000 -0.00001 194 3PY -0.00031 -0.00067 0.00001 -0.00002 0.00007 195 3PZ 0.00062 0.00092 -0.00001 0.00002 -0.00007 196 18 H 1S -0.00989 -0.02138 0.00010 -0.00018 0.00083 197 2S -0.01785 -0.02782 0.00021 -0.00015 0.00155 198 3PX -0.00001 0.00009 -0.00003 0.00000 0.00000 199 3PY 0.00044 0.00055 0.00000 0.00001 -0.00004 200 3PZ 0.00009 0.00047 0.00000 0.00000 0.00000 201 19 H 1S 0.00057 -0.00250 0.00003 0.00000 -0.00002 202 2S -0.00250 -0.00028 -0.00008 0.00016 -0.00011 203 3PX 0.00003 -0.00008 0.00000 0.00000 0.00000 204 3PY 0.00000 -0.00016 0.00000 0.00000 0.00000 205 3PZ -0.00002 -0.00011 0.00000 0.00000 -0.00001 206 20 H 1S -0.00614 -0.01545 -0.00058 0.00002 0.00001 207 2S -0.01193 -0.02043 -0.00070 0.00007 0.00004 208 3PX -0.00007 -0.00022 -0.00001 0.00000 0.00001 209 3PY 0.00057 0.00086 0.00004 0.00000 0.00002 210 3PZ 0.00018 0.00059 0.00002 0.00000 0.00001 211 21 H 1S -0.00628 -0.01661 -0.00028 0.00010 -0.00041 212 2S -0.01362 -0.02505 -0.00031 0.00024 -0.00069 213 3PX 0.00003 0.00021 0.00001 0.00000 0.00000 214 3PY 0.00062 0.00091 0.00004 0.00001 0.00002 215 3PZ -0.00015 -0.00048 -0.00001 0.00001 -0.00001 216 22 H 1S -0.01375 -0.01173 0.00071 0.00038 -0.00026 217 2S -0.01451 -0.01250 0.00134 0.00054 -0.00037 218 3PX -0.00058 -0.00083 -0.00008 -0.00002 -0.00003 219 3PY -0.00040 -0.00082 -0.00006 -0.00001 -0.00001 220 3PZ 0.00029 0.00008 -0.00005 -0.00001 -0.00002 221 23 H 1S -0.01103 -0.00893 0.00011 0.00030 0.00071 222 2S -0.01059 -0.00889 0.00037 0.00043 0.00138 223 3PX -0.00017 -0.00050 -0.00008 -0.00002 -0.00004 224 3PY -0.00052 -0.00096 -0.00004 -0.00001 -0.00004 225 3PZ -0.00060 -0.00068 -0.00004 -0.00001 -0.00002 191 192 193 194 195 191 17 H 1S 0.21997 192 2S 0.18044 0.16653 193 3PX -0.00067 -0.00047 0.00021 194 3PY -0.00523 -0.00351 0.00002 0.00027 195 3PZ -0.00816 -0.00550 0.00002 0.00020 0.00041 196 18 H 1S -0.02227 -0.02746 0.00004 0.00098 0.00012 197 2S -0.02746 -0.03559 0.00005 0.00170 -0.00011 198 3PX 0.00004 0.00005 0.00020 0.00000 -0.00001 199 3PY -0.00098 -0.00170 0.00000 -0.00011 0.00002 200 3PZ 0.00012 -0.00011 -0.00001 -0.00002 0.00000 201 19 H 1S -0.00989 -0.01785 -0.00001 -0.00044 0.00009 202 2S -0.02138 -0.02782 0.00009 -0.00055 0.00047 203 3PX 0.00010 0.00021 -0.00003 0.00000 0.00000 204 3PY 0.00018 0.00015 0.00000 0.00001 0.00000 205 3PZ 0.00083 0.00155 0.00000 0.00004 0.00000 206 20 H 1S -0.00083 -0.00063 0.00013 -0.00007 0.00013 207 2S -0.00063 -0.00137 -0.00053 0.00001 0.00009 208 3PX -0.00005 -0.00014 0.00002 0.00000 0.00000 209 3PY -0.00010 -0.00016 -0.00001 0.00000 0.00000 210 3PZ -0.00004 -0.00027 0.00001 -0.00001 -0.00001 211 21 H 1S 0.00315 0.01100 -0.00064 0.00026 0.00013 212 2S 0.00766 0.01966 -0.00137 0.00028 0.00019 213 3PX -0.00011 -0.00030 0.00003 -0.00001 0.00000 214 3PY -0.00004 -0.00003 -0.00002 0.00001 0.00000 215 3PZ -0.00005 0.00003 0.00001 0.00000 0.00001 216 22 H 1S 0.00236 0.00484 0.00039 -0.00013 -0.00002 217 2S 0.01003 0.01304 -0.00012 -0.00022 -0.00014 218 3PX 0.00037 0.00059 0.00000 -0.00001 0.00000 219 3PY -0.00004 0.00001 0.00000 0.00001 0.00000 220 3PZ 0.00048 0.00070 -0.00002 -0.00001 0.00000 221 23 H 1S -0.00695 -0.01797 -0.00025 0.00032 -0.00029 222 2S -0.01938 -0.03255 -0.00101 0.00073 -0.00026 223 3PX 0.00041 0.00060 0.00001 -0.00002 0.00001 224 3PY 0.00026 0.00054 0.00001 -0.00001 0.00001 225 3PZ 0.00011 0.00002 0.00001 -0.00001 0.00001 196 197 198 199 200 196 18 H 1S 0.21997 197 2S 0.18044 0.16653 198 3PX -0.00067 -0.00047 0.00021 199 3PY 0.00523 0.00351 -0.00002 0.00027 200 3PZ -0.00816 -0.00550 0.00002 -0.00020 0.00041 201 19 H 1S -0.02074 -0.02562 0.00005 0.00031 0.00062 202 2S -0.02208 -0.02702 0.00013 0.00067 0.00092 203 3PX -0.00005 -0.00013 0.00001 -0.00001 -0.00001 204 3PY -0.00070 -0.00102 0.00000 -0.00002 -0.00002 205 3PZ -0.00059 -0.00133 -0.00001 -0.00007 -0.00007 206 20 H 1S 0.00236 0.00484 0.00039 0.00013 -0.00002 207 2S 0.01003 0.01304 -0.00012 0.00022 -0.00014 208 3PX 0.00037 0.00059 0.00000 0.00001 0.00000 209 3PY 0.00004 -0.00001 0.00000 0.00001 0.00000 210 3PZ 0.00048 0.00070 -0.00002 0.00001 0.00000 211 21 H 1S -0.00695 -0.01797 -0.00025 -0.00032 -0.00029 212 2S -0.01938 -0.03255 -0.00101 -0.00073 -0.00026 213 3PX 0.00041 0.00060 0.00001 0.00002 0.00001 214 3PY -0.00026 -0.00054 -0.00001 -0.00001 -0.00001 215 3PZ 0.00011 0.00002 0.00001 0.00001 0.00001 216 22 H 1S -0.00083 -0.00063 0.00013 0.00007 0.00013 217 2S -0.00063 -0.00137 -0.00053 -0.00001 0.00009 218 3PX -0.00005 -0.00014 0.00002 0.00000 0.00000 219 3PY 0.00010 0.00016 0.00001 0.00000 0.00000 220 3PZ -0.00004 -0.00027 0.00001 0.00001 -0.00001 221 23 H 1S 0.00315 0.01100 -0.00064 -0.00026 0.00013 222 2S 0.00766 0.01966 -0.00137 -0.00028 0.00019 223 3PX -0.00011 -0.00030 0.00003 0.00001 0.00000 224 3PY 0.00004 0.00003 0.00002 0.00001 0.00000 225 3PZ -0.00005 0.00003 0.00001 0.00000 0.00001 201 202 203 204 205 201 19 H 1S 0.22201 202 2S 0.18452 0.17371 203 3PX -0.00032 -0.00028 0.00015 204 3PY 0.00884 0.00610 -0.00001 0.00048 205 3PZ -0.00027 -0.00012 0.00001 -0.00001 0.00013 206 20 H 1S -0.01375 -0.01172 0.00071 -0.00038 -0.00026 207 2S -0.01451 -0.01250 0.00134 -0.00054 -0.00037 208 3PX -0.00058 -0.00083 -0.00008 0.00002 -0.00003 209 3PY 0.00040 0.00082 0.00006 -0.00001 0.00001 210 3PZ 0.00029 0.00008 -0.00005 0.00001 -0.00002 211 21 H 1S -0.01103 -0.00893 0.00011 -0.00030 0.00071 212 2S -0.01059 -0.00889 0.00037 -0.00043 0.00138 213 3PX -0.00017 -0.00050 -0.00008 0.00002 -0.00004 214 3PY 0.00052 0.00096 0.00004 -0.00001 0.00004 215 3PZ -0.00060 -0.00068 -0.00004 0.00001 -0.00002 216 22 H 1S -0.00614 -0.01545 -0.00058 -0.00002 0.00001 217 2S -0.01193 -0.02043 -0.00070 -0.00007 0.00004 218 3PX -0.00007 -0.00022 -0.00001 0.00000 0.00001 219 3PY -0.00057 -0.00086 -0.00004 0.00000 -0.00002 220 3PZ 0.00018 0.00059 0.00002 0.00000 0.00001 221 23 H 1S -0.00628 -0.01661 -0.00028 -0.00010 -0.00041 222 2S -0.01362 -0.02505 -0.00031 -0.00024 -0.00069 223 3PX 0.00003 0.00021 0.00001 0.00000 0.00000 224 3PY -0.00062 -0.00091 -0.00004 0.00001 -0.00002 225 3PZ -0.00015 -0.00048 -0.00001 -0.00001 -0.00001 206 207 208 209 210 206 20 H 1S 0.21885 207 2S 0.17954 0.16485 208 3PX 0.00667 0.00436 0.00033 209 3PY 0.00301 0.00208 0.00009 0.00017 210 3PZ -0.00403 -0.00264 -0.00013 -0.00006 0.00023 211 21 H 1S -0.02363 -0.04655 0.00026 -0.00139 -0.00514 212 2S -0.05026 -0.05580 -0.00160 -0.00202 -0.00368 213 3PX -0.00412 -0.00399 -0.00004 -0.00008 0.00008 214 3PY -0.00146 -0.00199 -0.00003 0.00008 -0.00008 215 3PZ 0.00327 0.00096 0.00022 0.00002 -0.00026 216 22 H 1S -0.02814 -0.03453 -0.00072 -0.00016 0.00024 217 2S -0.03453 -0.03810 -0.00085 -0.00065 0.00015 218 3PX -0.00072 -0.00085 -0.00002 -0.00001 0.00000 219 3PY 0.00016 0.00065 0.00001 -0.00013 -0.00001 220 3PZ 0.00024 0.00015 0.00000 0.00001 -0.00001 221 23 H 1S 0.01594 0.03116 0.00048 -0.00111 0.00042 222 2S 0.02899 0.04458 0.00088 -0.00115 0.00046 223 3PX 0.00069 0.00088 0.00001 -0.00002 -0.00001 224 3PY 0.00116 0.00113 0.00003 -0.00008 0.00000 225 3PZ 0.00013 0.00044 0.00001 -0.00002 0.00001 211 212 213 214 215 211 21 H 1S 0.21882 212 2S 0.18491 0.17825 213 3PX 0.00088 0.00065 0.00015 214 3PY 0.00307 0.00217 0.00001 0.00018 215 3PZ 0.00761 0.00494 0.00002 0.00010 0.00041 216 22 H 1S 0.01594 0.02899 0.00069 -0.00116 0.00013 217 2S 0.03116 0.04457 0.00088 -0.00113 0.00044 218 3PX 0.00048 0.00088 0.00001 -0.00003 0.00001 219 3PY 0.00111 0.00115 0.00002 -0.00008 0.00002 220 3PZ 0.00042 0.00046 -0.00001 0.00000 0.00001 221 23 H 1S -0.02666 -0.03116 -0.00036 -0.00014 -0.00076 222 2S -0.03116 -0.03362 -0.00053 -0.00062 -0.00080 223 3PX -0.00036 -0.00053 -0.00001 0.00000 0.00000 224 3PY 0.00014 0.00062 0.00000 -0.00014 0.00001 225 3PZ -0.00076 -0.00080 0.00000 -0.00001 -0.00002 216 217 218 219 220 216 22 H 1S 0.21885 217 2S 0.17954 0.16485 218 3PX 0.00666 0.00436 0.00033 219 3PY -0.00301 -0.00208 -0.00009 0.00017 220 3PZ -0.00403 -0.00264 -0.00013 0.00006 0.00023 221 23 H 1S -0.02363 -0.04655 0.00026 0.00139 -0.00514 222 2S -0.05026 -0.05579 -0.00160 0.00202 -0.00368 223 3PX -0.00412 -0.00399 -0.00004 0.00008 0.00008 224 3PY 0.00146 0.00199 0.00003 0.00008 0.00008 225 3PZ 0.00327 0.00096 0.00022 -0.00002 -0.00026 221 222 223 224 225 221 23 H 1S 0.21882 222 2S 0.18491 0.17825 223 3PX 0.00088 0.00065 0.00015 224 3PY -0.00307 -0.00217 -0.00001 0.00018 225 3PZ 0.00761 0.00494 0.00002 -0.00010 0.00041 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05280 2 2S -0.01303 0.32922 3 2PX 0.00000 0.00000 0.33714 4 2PY 0.00000 0.00000 0.00000 0.40987 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.40779 6 3S -0.03566 0.23381 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.05580 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09098 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.08287 10 4XX -0.00108 -0.00488 0.00000 0.00000 0.00000 11 4YY -0.00110 -0.00516 0.00000 0.00000 0.00000 12 4ZZ -0.00103 -0.00542 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 O 1S 0.00000 -0.00005 -0.00053 -0.00003 -0.00010 17 2S -0.00001 0.00073 0.01012 0.00081 0.00194 18 2PX -0.00024 0.01303 0.04076 0.00519 0.00870 19 2PY -0.00003 0.00132 0.00504 -0.00023 0.00072 20 2PZ -0.00003 0.00179 0.00735 0.00054 -0.00049 21 3S 0.00072 -0.00618 0.01464 -0.00180 0.00324 22 3PX -0.00258 0.02618 0.03868 0.00739 0.00945 23 3PY -0.00047 0.00419 0.00898 -0.00306 0.00144 24 3PZ -0.00029 0.00334 0.00718 0.00080 -0.00436 25 4XX -0.00017 0.00236 0.00070 0.00090 0.00105 26 4YY 0.00000 -0.00004 0.00047 0.00000 0.00008 27 4ZZ 0.00000 -0.00026 -0.00048 0.00013 0.00001 28 4XY -0.00006 0.00072 0.00162 0.00047 0.00038 29 4XZ -0.00006 0.00058 0.00059 0.00010 0.00035 30 4YZ -0.00001 0.00008 0.00028 0.00010 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00010 -0.00026 -0.00018 -0.00007 33 2PX 0.00000 -0.00038 -0.00068 -0.00020 -0.00024 34 2PY 0.00000 -0.00003 -0.00042 0.00002 -0.00015 35 2PZ 0.00000 -0.00012 -0.00025 -0.00011 -0.00001 36 3S 0.00009 -0.00077 -0.00227 -0.00149 -0.00058 37 3PX 0.00028 -0.00323 -0.00138 -0.00113 -0.00140 38 3PY 0.00001 -0.00023 -0.00233 0.00002 -0.00097 39 3PZ 0.00007 -0.00097 -0.00142 -0.00057 0.00000 40 4XX 0.00000 0.00005 0.00019 0.00000 0.00007 41 4YY 0.00000 -0.00001 -0.00007 0.00000 -0.00002 42 4ZZ 0.00000 0.00001 0.00003 -0.00001 0.00000 43 4XY 0.00000 0.00001 0.00005 0.00000 0.00001 44 4XZ 0.00000 0.00000 0.00004 0.00000 0.00001 45 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 46 4 C 1S 0.00000 -0.00015 0.00000 -0.00108 0.00000 47 2S -0.00015 0.00372 0.00000 0.02329 0.00000 48 2PX 0.00000 0.00000 0.00175 0.00000 0.00000 49 2PY -0.00108 0.02329 0.00000 0.08413 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00064 51 3S 0.00074 0.00215 0.00000 0.03121 0.00000 52 3PX 0.00000 0.00000 0.00427 0.00000 0.00000 53 3PY -0.00034 0.01172 0.00000 0.03076 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00393 55 4XX 0.00000 -0.00029 0.00000 -0.00105 0.00000 56 4YY -0.00012 0.00291 0.00000 0.00405 0.00000 57 4ZZ 0.00000 -0.00030 0.00000 -0.00081 0.00000 58 4XY 0.00000 0.00000 0.00075 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 0.00110 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 0.00006 0.00004 0.00005 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00014 0.00062 0.00002 0.00004 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00001 -0.00003 -0.00003 0.00000 73 2PX 0.00000 -0.00001 0.00001 -0.00013 0.00000 74 2PY 0.00000 -0.00008 -0.00008 -0.00025 -0.00001 75 2PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 3S -0.00001 -0.00017 -0.00103 0.00096 -0.00031 77 3PX 0.00001 -0.00042 0.00005 -0.00216 -0.00004 78 3PY 0.00008 -0.00233 -0.00132 -0.00409 -0.00020 79 3PZ 0.00000 -0.00007 0.00006 -0.00055 -0.00011 80 4XX 0.00000 0.00000 0.00000 -0.00003 0.00000 81 4YY 0.00000 -0.00001 -0.00001 -0.00005 0.00000 82 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 83 4XY 0.00000 0.00001 0.00001 0.00009 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00001 0.00002 0.00000 86 8 H 1S 0.00000 -0.00013 0.00000 -0.00035 -0.00010 87 2S 0.00015 -0.00235 0.00002 -0.00515 -0.00151 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00001 0.00000 0.00006 0.00001 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00189 0.03154 0.00034 0.01474 0.08448 92 2S -0.00152 0.01725 -0.00024 0.00980 0.05602 93 3PX 0.00000 0.00001 0.00073 -0.00001 0.00007 94 3PY -0.00003 0.00042 -0.00001 0.00039 0.00090 95 3PZ -0.00021 0.00254 0.00006 0.00096 0.00168 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00017 98 2PX 0.00000 -0.00004 -0.00001 0.00000 0.00002 99 2PY 0.00000 0.00000 0.00000 0.00001 -0.00001 100 2PZ 0.00000 -0.00017 -0.00020 0.00000 -0.00042 101 3S 0.00003 -0.00026 -0.00045 -0.00004 -0.00202 102 3PX 0.00005 -0.00105 -0.00003 0.00002 -0.00070 103 3PY 0.00000 -0.00005 -0.00004 0.00018 -0.00021 104 3PZ 0.00010 -0.00146 -0.00130 -0.00007 -0.00325 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00005 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00001 0.00001 0.00000 0.00005 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 -0.00001 -0.00001 0.00001 -0.00004 114 2PY 0.00000 0.00000 -0.00001 0.00001 -0.00001 115 2PZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 116 3S 0.00001 -0.00028 -0.00024 -0.00038 -0.00053 117 3PX 0.00002 -0.00058 -0.00003 0.00019 -0.00098 118 3PY 0.00000 -0.00021 -0.00023 0.00005 -0.00076 119 3PZ 0.00002 -0.00044 -0.00036 -0.00060 -0.00040 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00003 -0.00003 -0.00013 -0.00002 128 2PX 0.00000 -0.00005 0.00000 -0.00017 -0.00003 129 2PY 0.00000 -0.00010 -0.00004 -0.00031 -0.00003 130 2PZ 0.00000 -0.00003 -0.00002 -0.00009 -0.00001 131 3S 0.00002 -0.00073 0.00013 -0.00199 -0.00042 132 3PX 0.00003 -0.00070 -0.00006 -0.00158 -0.00079 133 3PY 0.00005 -0.00105 0.00080 -0.00049 0.00050 134 3PZ 0.00003 -0.00047 -0.00024 -0.00174 0.00002 135 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 136 4YY 0.00000 0.00001 0.00001 0.00005 0.00000 137 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 143 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 144 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 -0.00020 -0.00095 0.00004 -0.00005 147 3PX 0.00000 -0.00011 -0.00078 -0.00012 -0.00004 148 3PY 0.00001 -0.00006 -0.00040 -0.00006 0.00000 149 3PZ 0.00000 0.00000 0.00001 0.00003 -0.00003 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00005 -0.00016 0.00000 0.00000 158 2PX 0.00000 -0.00026 -0.00044 0.00000 -0.00003 159 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 160 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 161 3S 0.00010 -0.00184 -0.00196 0.00000 -0.00006 162 3PX 0.00029 -0.00405 -0.00250 0.00000 -0.00034 163 3PY 0.00000 0.00000 0.00000 -0.00019 0.00000 164 3PZ 0.00000 -0.00002 0.00016 0.00000 -0.00061 165 4XX 0.00000 0.00003 0.00013 0.00000 0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 -0.00015 -0.00057 -0.00012 -0.00039 172 2S -0.00014 0.00372 0.01173 0.00259 0.00805 173 2PX -0.00068 0.01483 0.01887 0.00774 0.02111 174 2PY -0.00013 0.00263 0.00674 -0.00076 0.00374 175 2PZ -0.00034 0.00772 0.01837 0.00385 0.00382 176 3S 0.00034 0.00184 0.01540 0.00322 0.01513 177 3PX -0.00026 0.00847 0.00379 0.00503 0.01203 178 3PY -0.00008 0.00178 0.00449 -0.00081 0.00336 179 3PZ -0.00057 0.00651 0.01045 0.00399 -0.00259 180 4XX -0.00003 0.00069 -0.00020 0.00037 0.00095 181 4YY 0.00000 -0.00023 -0.00045 -0.00001 -0.00015 182 4ZZ -0.00001 0.00008 -0.00003 0.00018 -0.00036 183 4XY -0.00002 0.00041 0.00040 0.00009 0.00056 184 4XZ -0.00006 0.00120 0.00107 0.00052 0.00016 185 4YZ -0.00001 0.00023 0.00044 0.00005 0.00011 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00007 0.00002 0.00037 0.00002 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00008 0.00007 0.00002 0.00026 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 -0.00011 -0.00019 -0.00026 -0.00006 202 2S 0.00014 -0.00216 -0.00210 -0.00466 -0.00097 203 3PX 0.00000 0.00001 0.00001 0.00002 0.00001 204 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 205 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00013 0.00034 0.00002 0.00004 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 212 2S 0.00001 -0.00031 -0.00080 0.00001 0.00022 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00001 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00006 0.00011 -0.00007 -0.00003 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.33839 7 3PX 0.00000 0.05330 8 3PY 0.00000 0.00000 0.07866 9 3PZ 0.00000 0.00000 0.00000 0.05984 10 4XX -0.00642 0.00000 0.00000 0.00000 0.00336 11 4YY -0.00283 0.00000 0.00000 0.00000 -0.00030 12 4ZZ -0.00226 0.00000 0.00000 0.00000 -0.00038 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 O 1S 0.00148 0.00027 -0.00015 0.00024 -0.00010 17 2S -0.02221 -0.00503 0.00173 -0.00284 0.00246 18 2PX 0.00983 0.00335 0.00102 0.00448 0.00149 19 2PY 0.00268 0.00026 0.00523 0.00033 0.00112 20 2PZ -0.00024 0.00903 0.00024 0.00200 0.00283 21 3S -0.06920 -0.01357 0.00109 -0.00683 0.00452 22 3PX 0.01747 0.00129 0.00160 0.00630 0.00110 23 3PY 0.00722 0.00092 0.01189 0.00069 0.00177 24 3PZ -0.00165 0.01520 0.00046 0.00462 0.00412 25 4XX 0.00257 -0.00021 0.00038 0.00059 0.00000 26 4YY 0.00058 0.00047 -0.00016 0.00017 0.00011 27 4ZZ -0.00007 0.00019 0.00015 -0.00020 -0.00012 28 4XY 0.00031 0.00005 0.00047 0.00007 0.00006 29 4XZ 0.00014 0.00004 0.00001 0.00035 0.00007 30 4YZ 0.00002 0.00012 0.00005 0.00003 0.00008 31 3 C 1S 0.00006 0.00013 0.00009 0.00003 0.00000 32 2S -0.00077 -0.00139 -0.00136 0.00000 0.00000 33 2PX -0.00328 -0.00203 -0.00037 -0.00080 0.00007 34 2PY 0.00061 -0.00259 -0.00064 -0.00045 -0.00002 35 2PZ -0.00113 -0.00177 -0.00016 0.00001 0.00002 36 3S 0.00004 -0.00158 -0.00342 -0.00007 -0.00015 37 3PX -0.00709 -0.00155 -0.00082 -0.00107 0.00001 38 3PY 0.00054 -0.00286 0.00016 -0.00066 -0.00034 39 3PZ -0.00286 -0.00005 -0.00052 0.00010 0.00019 40 4XX 0.00033 0.00025 0.00002 0.00042 0.00000 41 4YY -0.00018 -0.00074 0.00007 -0.00014 0.00000 42 4ZZ -0.00002 0.00068 -0.00005 -0.00007 0.00001 43 4XY 0.00005 -0.00014 -0.00005 0.00000 0.00000 44 4XZ -0.00007 0.00005 0.00000 0.00000 0.00001 45 4YZ 0.00000 -0.00001 -0.00003 0.00000 0.00001 46 4 C 1S 0.00074 0.00000 -0.00034 0.00000 0.00000 47 2S 0.00215 0.00000 0.01172 0.00000 -0.00029 48 2PX 0.00000 0.00427 0.00000 0.00000 0.00000 49 2PY 0.03121 0.00000 0.03076 0.00000 -0.00105 50 2PZ 0.00000 0.00000 0.00000 0.00393 0.00000 51 3S -0.02364 0.00000 0.00701 0.00000 -0.00128 52 3PX 0.00000 0.00408 0.00000 0.00000 0.00000 53 3PY 0.00701 0.00000 0.00848 0.00000 -0.00239 54 3PZ 0.00000 0.00000 0.00000 0.00728 0.00000 55 4XX -0.00128 0.00000 -0.00239 0.00000 0.00001 56 4YY 0.00459 0.00000 0.00316 0.00000 -0.00003 57 4ZZ -0.00146 0.00000 -0.00138 0.00000 0.00000 58 4XY 0.00000 0.00032 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 0.00048 0.00000 61 5 H 1S 0.00006 0.00048 -0.00007 -0.00022 0.00000 62 2S -0.00070 0.00336 -0.00002 -0.00181 0.00009 63 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00013 0.00010 -0.00002 0.00007 0.00000 67 2S 0.00112 0.00033 0.00011 0.00046 -0.00005 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S -0.00009 0.00002 -0.00010 0.00000 0.00000 72 2S 0.00154 -0.00023 0.00108 0.00011 0.00000 73 2PX -0.00023 0.00023 -0.00156 0.00022 0.00000 74 2PY -0.00346 0.00095 -0.00453 0.00014 0.00000 75 2PZ -0.00014 0.00015 -0.00030 0.00010 0.00000 76 3S 0.00974 -0.00298 0.00881 -0.00032 -0.00008 77 3PX -0.00108 0.00035 -0.00494 0.00058 0.00000 78 3PY -0.01536 0.00254 -0.01289 0.00042 -0.00012 79 3PZ -0.00068 0.00051 -0.00122 0.00030 0.00001 80 4XX 0.00001 0.00002 -0.00025 0.00004 0.00000 81 4YY -0.00045 0.00008 -0.00053 0.00003 0.00000 82 4ZZ -0.00006 0.00002 -0.00009 -0.00001 0.00000 83 4XY 0.00000 0.00004 0.00005 0.00002 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00001 0.00002 0.00003 0.00001 0.00000 86 8 H 1S -0.00332 -0.00001 -0.00273 -0.00004 0.00000 87 2S -0.01107 0.00005 -0.00765 -0.00125 0.00023 88 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 89 3PY 0.00007 0.00000 0.00020 0.00003 0.00000 90 3PZ -0.00004 0.00000 -0.00005 0.00000 0.00000 91 9 H 1S 0.03916 0.00106 0.00608 0.03943 -0.00151 92 2S 0.02127 0.00068 0.00659 0.03801 -0.00428 93 3PX 0.00000 0.00030 0.00000 0.00002 0.00000 94 3PY 0.00025 0.00000 0.00037 0.00016 -0.00002 95 3PZ 0.00127 0.00003 0.00015 0.00003 -0.00003 96 10 C 1S 0.00007 0.00004 0.00000 0.00018 0.00000 97 2S -0.00061 -0.00095 0.00004 -0.00154 0.00000 98 2PX -0.00096 -0.00004 0.00004 0.00009 0.00000 99 2PY -0.00001 0.00002 -0.00002 -0.00006 0.00000 100 2PZ -0.00140 -0.00285 0.00014 -0.00034 -0.00001 101 3S 0.00188 0.00063 0.00011 -0.00298 -0.00011 102 3PX -0.00445 0.00068 0.00012 -0.00073 -0.00005 103 3PY -0.00022 -0.00007 0.00078 -0.00026 -0.00001 104 3PZ -0.00209 -0.00176 0.00012 -0.00147 -0.00026 105 4XX 0.00003 0.00001 0.00000 0.00003 0.00000 106 4YY -0.00005 -0.00003 0.00000 -0.00007 0.00000 107 4ZZ 0.00012 0.00011 0.00000 0.00018 0.00000 108 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 109 4XZ 0.00007 0.00000 0.00000 0.00014 0.00000 110 4YZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 111 11 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 112 2S -0.00031 -0.00004 -0.00024 -0.00021 0.00000 113 2PX -0.00051 -0.00002 0.00030 -0.00036 0.00000 114 2PY -0.00006 -0.00026 0.00004 -0.00002 0.00000 115 2PZ -0.00083 0.00001 -0.00057 -0.00056 0.00000 116 3S -0.00299 -0.00094 -0.00203 -0.00107 -0.00001 117 3PX -0.00260 0.00049 0.00114 -0.00154 0.00000 118 3PY -0.00124 -0.00091 -0.00004 -0.00087 -0.00004 119 3PZ -0.00314 -0.00065 -0.00163 -0.00075 0.00000 120 4XX 0.00001 0.00000 0.00001 0.00001 0.00000 121 4YY 0.00002 -0.00001 0.00003 -0.00001 0.00000 122 4ZZ -0.00004 0.00001 -0.00006 0.00000 0.00000 123 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 125 4YZ -0.00001 -0.00003 0.00001 0.00001 0.00000 126 12 C 1S -0.00001 -0.00001 0.00006 -0.00001 0.00000 127 2S -0.00114 -0.00019 -0.00200 -0.00031 0.00000 128 2PX -0.00037 0.00008 -0.00127 0.00004 0.00000 129 2PY -0.00360 -0.00024 -0.00386 -0.00008 0.00000 130 2PZ -0.00025 -0.00041 -0.00055 -0.00007 0.00000 131 3S -0.00378 -0.00020 -0.00584 -0.00147 0.00004 132 3PX -0.00026 -0.00009 -0.00175 -0.00078 0.00003 133 3PY -0.00546 0.00028 -0.00234 0.00013 0.00015 134 3PZ -0.00122 -0.00104 -0.00266 -0.00040 0.00005 135 4XX -0.00006 -0.00004 -0.00013 0.00002 0.00000 136 4YY 0.00027 0.00002 0.00043 0.00000 0.00000 137 4ZZ -0.00006 0.00003 -0.00015 0.00000 0.00000 138 4XY 0.00004 0.00000 0.00008 0.00002 0.00000 139 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 140 4YZ 0.00003 0.00000 0.00005 0.00000 0.00000 141 13 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 142 2S -0.00021 -0.00053 -0.00005 -0.00001 0.00000 143 2PX -0.00057 -0.00082 -0.00049 -0.00002 0.00000 144 2PY -0.00022 -0.00021 -0.00003 -0.00005 0.00000 145 2PZ 0.00006 0.00004 0.00000 -0.00012 0.00000 146 3S -0.00159 -0.00288 0.00046 -0.00014 -0.00002 147 3PX -0.00121 -0.00167 -0.00025 -0.00008 0.00001 148 3PY -0.00112 -0.00059 -0.00023 -0.00010 -0.00002 149 3PZ 0.00015 0.00007 0.00003 -0.00033 0.00000 150 4XX -0.00004 0.00001 -0.00004 0.00000 0.00000 151 4YY 0.00000 -0.00002 0.00002 0.00000 0.00000 152 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 153 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00008 0.00014 0.00000 0.00000 0.00000 157 2S -0.00143 -0.00093 0.00000 -0.00006 0.00003 158 2PX -0.00406 0.00076 0.00000 -0.00037 0.00017 159 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 160 2PZ -0.00018 -0.00001 0.00000 -0.00005 0.00000 161 3S -0.00621 -0.00065 0.00000 -0.00017 0.00014 162 3PX -0.01157 0.00243 0.00000 -0.00069 0.00059 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ -0.00034 -0.00012 0.00000 -0.00060 0.00000 165 4XX 0.00036 0.00048 0.00000 0.00003 0.00000 166 4YY -0.00004 -0.00012 0.00000 -0.00001 0.00000 167 4ZZ -0.00003 -0.00009 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 169 4XZ 0.00002 0.00001 0.00000 -0.00004 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00094 0.00018 -0.00020 -0.00009 -0.00003 172 2S 0.00308 0.00268 0.00116 0.00593 0.00078 173 2PX 0.01817 0.00194 0.00451 0.01127 -0.00065 174 2PY 0.00512 0.00358 0.00117 0.00200 0.00044 175 2PZ 0.00782 0.01160 0.00271 -0.00148 0.00133 176 3S -0.01367 -0.00886 0.00230 0.00803 0.00336 177 3PX 0.00699 -0.00119 0.00424 0.00719 -0.00045 178 3PY 0.00119 0.00021 -0.00060 0.00137 0.00072 179 3PZ 0.00439 0.00620 0.00310 -0.00317 0.00163 180 4XX 0.00125 0.00043 0.00023 0.00073 0.00005 181 4YY -0.00080 -0.00075 -0.00019 -0.00026 -0.00003 182 4ZZ 0.00028 0.00020 0.00003 -0.00045 -0.00007 183 4XY 0.00025 0.00002 0.00012 0.00013 -0.00003 184 4XZ 0.00075 0.00009 0.00015 -0.00003 -0.00005 185 4YZ 0.00012 0.00013 0.00004 -0.00001 0.00002 186 16 H 1S 0.00009 0.00000 0.00023 0.00000 0.00000 187 2S 0.00164 0.00006 0.00311 0.00001 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 192 2S 0.00003 -0.00006 0.00005 0.00009 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00002 0.00008 0.00002 -0.00005 0.00000 197 2S 0.00039 0.00077 0.00018 0.00024 0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S -0.00285 -0.00227 -0.00003 -0.00071 -0.00001 202 2S -0.01093 -0.00544 -0.00285 -0.00238 -0.00027 203 3PX 0.00005 0.00001 0.00008 0.00004 0.00000 204 3PY -0.00005 -0.00003 0.00003 0.00001 0.00000 205 3PZ 0.00002 0.00004 0.00004 0.00000 0.00000 206 20 H 1S 0.00010 0.00001 0.00002 0.00003 0.00000 207 2S 0.00169 0.00078 0.00020 0.00034 -0.00002 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S -0.00073 -0.00028 -0.00009 -0.00001 0.00000 212 2S -0.00338 -0.00079 -0.00020 0.00023 -0.00009 213 3PX -0.00002 0.00001 0.00000 0.00002 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 217 2S -0.00007 0.00019 0.00011 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00009 0.00006 -0.00003 -0.00004 0.00000 222 2S 0.00127 0.00086 -0.00051 -0.00030 0.00001 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00191 12 4ZZ -0.00008 0.00195 13 4XY 0.00000 0.00000 0.00131 14 4XZ 0.00000 0.00000 0.00000 0.00189 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 16 2 O 1S 0.00000 0.00001 -0.00004 -0.00004 -0.00001 17 2S -0.00010 -0.00023 0.00074 0.00077 0.00011 18 2PX -0.00051 -0.00014 0.00100 0.00300 0.00027 19 2PY 0.00014 -0.00002 0.00064 0.00024 0.00010 20 2PZ -0.00010 0.00017 0.00023 0.00026 0.00001 21 3S 0.00024 -0.00131 0.00104 0.00077 0.00017 22 3PX -0.00202 0.00035 0.00039 0.00154 0.00015 23 3PY -0.00035 -0.00015 0.00135 0.00019 0.00020 24 3PZ -0.00044 -0.00080 0.00009 0.00160 0.00006 25 4XX -0.00006 -0.00001 0.00005 0.00007 0.00003 26 4YY -0.00003 0.00000 0.00003 0.00000 0.00000 27 4ZZ 0.00000 0.00002 0.00000 0.00001 0.00000 28 4XY 0.00001 -0.00003 -0.00002 0.00011 -0.00001 29 4XZ -0.00002 0.00000 0.00002 0.00000 0.00001 30 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S -0.00001 0.00001 0.00003 0.00000 0.00001 33 2PX -0.00003 0.00003 0.00007 0.00004 0.00002 34 2PY 0.00000 0.00002 0.00001 0.00000 0.00000 35 2PZ -0.00001 0.00001 0.00004 0.00001 0.00000 36 3S -0.00013 0.00017 0.00010 -0.00007 0.00002 37 3PX -0.00024 0.00038 0.00010 0.00007 0.00003 38 3PY 0.00003 0.00017 -0.00004 -0.00002 -0.00001 39 3PZ -0.00010 0.00000 0.00006 -0.00001 0.00000 40 4XX 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 -0.00012 0.00000 0.00000 0.00000 0.00000 47 2S 0.00291 -0.00030 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00075 0.00000 0.00000 49 2PY 0.00405 -0.00081 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00110 51 3S 0.00459 -0.00146 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00032 0.00000 0.00000 53 3PY 0.00316 -0.00138 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 55 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00005 0.00000 0.00000 0.00000 57 4ZZ -0.00005 0.00002 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00004 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 -0.00011 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00011 -0.00001 -0.00009 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00001 -0.00001 0.00002 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 74 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00010 0.00004 -0.00004 0.00000 0.00000 77 3PX 0.00003 0.00003 0.00013 -0.00001 0.00003 78 3PY 0.00014 0.00005 0.00012 -0.00001 0.00002 79 3PZ 0.00001 -0.00001 0.00001 0.00002 -0.00002 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00005 87 2S -0.00026 0.00013 0.00000 0.00000 0.00028 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00107 0.00431 0.00003 0.00012 0.00165 92 2S -0.00185 0.00565 0.00000 0.00005 0.00038 93 3PX 0.00000 0.00000 0.00002 -0.00006 0.00000 94 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 95 3PZ -0.00008 0.00003 0.00000 0.00000 0.00006 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00002 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00010 0.00000 0.00003 0.00000 101 3S -0.00009 0.00039 0.00000 -0.00007 0.00000 102 3PX -0.00006 0.00026 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00002 -0.00001 0.00000 -0.00004 104 3PZ -0.00016 0.00068 0.00000 -0.00005 0.00001 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00001 0.00002 -0.00001 -0.00001 -0.00001 117 3PX -0.00003 0.00008 0.00000 0.00000 0.00002 118 3PY 0.00003 0.00000 0.00000 -0.00001 0.00001 119 3PZ -0.00004 0.00007 0.00000 -0.00001 -0.00002 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00001 0.00000 0.00001 129 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 130 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 131 3S -0.00003 0.00000 0.00004 0.00001 0.00007 132 3PX -0.00006 0.00004 0.00002 0.00000 0.00007 133 3PY 0.00000 -0.00011 0.00008 0.00004 0.00006 134 3PZ -0.00007 0.00001 0.00004 0.00000 -0.00001 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00001 0.00002 -0.00001 0.00000 0.00000 147 3PX -0.00004 0.00003 -0.00001 0.00000 0.00000 148 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00001 0.00002 0.00000 -0.00002 0.00000 162 3PX -0.00004 -0.00006 0.00000 -0.00004 0.00000 163 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 -0.00002 -0.00006 -0.00001 172 2S -0.00021 -0.00008 0.00039 0.00115 0.00020 173 2PX -0.00035 0.00004 0.00043 0.00151 0.00037 174 2PY -0.00001 0.00008 0.00012 0.00050 0.00007 175 2PZ -0.00020 -0.00046 0.00043 0.00023 0.00006 176 3S -0.00075 -0.00150 0.00020 0.00115 0.00012 177 3PX -0.00034 0.00016 0.00003 0.00014 0.00014 178 3PY -0.00026 -0.00035 0.00022 0.00028 0.00007 179 3PZ -0.00058 -0.00080 0.00015 -0.00008 -0.00001 180 4XX -0.00004 -0.00005 -0.00002 -0.00007 0.00001 181 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 182 4ZZ -0.00002 0.00002 -0.00002 0.00000 -0.00001 183 4XY 0.00000 -0.00002 0.00000 0.00005 0.00000 184 4XZ -0.00002 -0.00001 0.00002 0.00004 0.00000 185 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 186 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00005 -0.00001 0.00004 0.00000 0.00002 202 2S 0.00082 -0.00020 0.00009 -0.00003 0.00009 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00001 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00006 -0.00001 0.00003 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S -0.00001 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 O 1S 2.07586 17 2S -0.04130 0.49615 18 2PX 0.00000 0.00000 0.59318 19 2PY 0.00000 0.00000 0.00000 0.66288 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.77328 21 3S -0.04204 0.45994 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.17929 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.21540 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.26457 25 4XX -0.00055 -0.00045 0.00000 0.00000 0.00000 26 4YY -0.00041 -0.00498 0.00000 0.00000 0.00000 27 4ZZ -0.00041 -0.00523 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 -0.00001 -0.00005 -0.00024 -0.00005 32 2S -0.00002 0.00031 0.00268 0.01336 0.00245 33 2PX -0.00015 0.00294 0.00006 0.01258 0.00216 34 2PY -0.00046 0.00883 0.01063 0.02402 0.01003 35 2PZ -0.00011 0.00214 0.00210 0.01000 -0.00034 36 3S 0.00108 -0.01642 0.00169 0.00977 0.00113 37 3PX 0.00013 -0.00151 -0.00065 0.00435 0.00170 38 3PY -0.00016 0.00055 0.00403 0.00023 0.00565 39 3PZ 0.00005 -0.00061 0.00182 0.00341 0.00318 40 4XX 0.00001 -0.00035 0.00000 0.00008 0.00032 41 4YY -0.00009 0.00208 0.00158 -0.00056 0.00168 42 4ZZ 0.00001 -0.00025 0.00012 -0.00012 0.00013 43 4XY -0.00005 0.00108 -0.00009 0.00257 0.00140 44 4XZ -0.00001 0.00024 0.00001 0.00102 -0.00001 45 4YZ -0.00005 0.00113 0.00131 0.00236 -0.00003 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00001 -0.00008 0.00000 48 2PX 0.00000 -0.00003 0.00001 -0.00008 0.00000 49 2PY 0.00000 -0.00003 -0.00013 -0.00025 -0.00003 50 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 3S -0.00009 0.00154 -0.00023 -0.00346 -0.00014 52 3PX 0.00002 -0.00023 0.00023 0.00095 0.00015 53 3PY -0.00010 0.00108 -0.00156 -0.00453 -0.00030 54 3PZ 0.00000 0.00011 0.00022 0.00014 0.00010 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00001 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00001 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 -0.00004 0.00001 -0.00003 -0.00027 62 2S 0.00001 -0.00026 0.00070 -0.00096 -0.00771 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00001 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 -0.00007 -0.00021 -0.00004 0.00002 67 2S 0.00008 -0.00144 -0.00446 -0.00120 0.00066 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00000 -0.00001 0.00000 -0.00010 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00002 0.00039 0.00000 -0.00125 0.00000 77 3PX 0.00000 0.00000 -0.00019 0.00000 0.00000 78 3PY 0.00003 -0.00075 0.00000 -0.00634 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00000 0.00000 0.00000 0.00002 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00003 0.00007 0.00014 -0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 -0.00007 0.00000 0.00000 -0.00024 92 2S 0.00013 -0.00201 0.00018 -0.00001 -0.00544 93 3PX 0.00000 0.00000 0.00001 0.00000 0.00001 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 -0.00007 0.00020 0.00002 0.00034 102 3PX 0.00000 -0.00004 -0.00004 -0.00003 0.00018 103 3PY 0.00000 -0.00001 -0.00005 0.00002 -0.00003 104 3PZ 0.00001 -0.00013 0.00023 0.00003 0.00031 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00001 0.00000 0.00000 -0.00002 117 3PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 118 3PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 119 3PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 -0.00002 -0.00001 0.00000 0.00000 132 3PX 0.00000 0.00000 0.00002 0.00005 0.00000 133 3PY 0.00000 -0.00001 -0.00005 0.00002 -0.00001 134 3PZ 0.00000 0.00000 0.00001 0.00001 0.00001 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00003 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00008 -0.00001 -0.00001 163 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 173 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00002 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 176 3S -0.00001 0.00030 -0.00307 -0.00006 -0.00088 177 3PX -0.00003 0.00037 -0.00284 0.00012 -0.00024 178 3PY -0.00001 0.00010 -0.00024 -0.00032 -0.00007 179 3PZ 0.00001 -0.00008 -0.00032 -0.00003 0.00064 180 4XX 0.00000 0.00000 0.00002 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00001 0.00000 -0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00001 0.00014 -0.00026 0.00019 -0.00001 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.78414 22 3PX 0.00000 0.22554 23 3PY 0.00000 0.00000 0.28142 24 3PZ 0.00000 0.00000 0.00000 0.36598 25 4XX -0.00149 0.00000 0.00000 0.00000 0.00112 26 4YY -0.01313 0.00000 0.00000 0.00000 -0.00011 27 4ZZ -0.00751 0.00000 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00078 -0.00031 -0.00321 -0.00035 0.00000 32 2S -0.01363 0.00301 0.03177 0.00360 -0.00017 33 2PX 0.00382 -0.00308 0.01646 0.00161 -0.00013 34 2PY 0.00871 0.00949 0.01953 0.01181 -0.00049 35 2PZ 0.00264 0.00132 0.01345 -0.00485 0.00003 36 3S -0.06063 0.00142 0.02264 0.00041 -0.00004 37 3PX -0.00414 -0.00100 0.00660 0.00249 -0.00042 38 3PY -0.00271 0.00429 0.00002 0.00918 -0.00031 39 3PZ -0.00299 0.00269 0.00531 0.00890 -0.00012 40 4XX -0.00180 -0.00103 0.00044 0.00123 0.00004 41 4YY 0.00640 0.00192 -0.00103 0.00255 -0.00013 42 4ZZ -0.00142 0.00075 -0.00023 -0.00133 -0.00002 43 4XY 0.00079 0.00044 0.00101 0.00091 0.00000 44 4XZ 0.00011 -0.00004 0.00064 0.00019 0.00000 45 4YZ 0.00095 0.00085 0.00097 0.00099 -0.00004 46 4 C 1S -0.00001 0.00001 0.00008 0.00000 0.00000 47 2S -0.00017 -0.00042 -0.00233 -0.00007 0.00000 48 2PX -0.00103 0.00005 -0.00132 0.00006 0.00000 49 2PY 0.00095 -0.00216 -0.00409 -0.00055 -0.00003 50 2PZ -0.00031 -0.00004 -0.00020 -0.00011 0.00000 51 3S 0.00974 -0.00107 -0.01536 -0.00068 0.00001 52 3PX -0.00298 0.00035 0.00254 0.00051 0.00002 53 3PY 0.00881 -0.00494 -0.01289 -0.00122 -0.00025 54 3PZ -0.00032 0.00058 0.00042 0.00030 0.00004 55 4XX -0.00008 0.00000 -0.00012 0.00001 0.00000 56 4YY 0.00010 0.00003 0.00014 0.00001 0.00000 57 4ZZ 0.00004 0.00003 0.00005 -0.00001 0.00000 58 4XY -0.00004 0.00013 0.00012 0.00001 0.00000 59 4XZ 0.00000 -0.00001 -0.00001 0.00002 0.00000 60 4YZ 0.00000 0.00003 0.00002 -0.00002 0.00000 61 5 H 1S -0.00161 0.00049 -0.00042 -0.00655 -0.00001 62 2S -0.00278 0.00343 -0.00323 -0.03078 -0.00031 63 3PX 0.00001 0.00000 0.00002 0.00003 0.00000 64 3PY -0.00001 -0.00001 0.00003 0.00017 0.00000 65 3PZ -0.00001 0.00002 0.00006 -0.00001 0.00000 66 6 H 1S -0.00206 -0.00424 -0.00038 0.00056 0.00012 67 2S -0.00489 -0.01634 -0.00332 0.00297 0.00097 68 3PX -0.00001 0.00002 0.00009 0.00001 0.00000 69 3PY 0.00001 0.00012 0.00004 -0.00001 0.00000 70 3PZ 0.00001 0.00001 0.00001 -0.00001 0.00000 71 7 O 1S -0.00002 0.00000 0.00003 0.00000 0.00000 72 2S 0.00039 0.00000 -0.00075 0.00000 0.00000 73 2PX 0.00000 -0.00019 0.00000 0.00000 0.00000 74 2PY -0.00125 0.00000 -0.00634 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S 0.00654 0.00000 -0.00608 0.00000 -0.00003 77 3PX 0.00000 -0.00167 0.00000 0.00000 0.00000 78 3PY -0.00608 0.00000 -0.02514 0.00000 -0.00010 79 3PZ 0.00000 0.00000 0.00000 0.00035 0.00000 80 4XX -0.00003 0.00000 -0.00010 0.00000 0.00000 81 4YY -0.00030 0.00000 0.00010 0.00000 0.00000 82 4ZZ 0.00002 0.00000 -0.00002 0.00000 0.00000 83 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 86 8 H 1S 0.00002 0.00002 0.00004 0.00000 0.00000 87 2S 0.00042 0.00047 0.00124 -0.00014 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S -0.00253 0.00088 -0.00001 -0.00494 0.00002 92 2S -0.01083 0.00419 0.00001 -0.02101 0.00001 93 3PX 0.00004 0.00008 0.00000 0.00009 0.00000 94 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 95 3PZ -0.00004 0.00009 0.00000 0.00003 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S -0.00003 -0.00011 -0.00001 -0.00006 0.00000 98 2PX -0.00011 -0.00018 -0.00003 -0.00009 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ -0.00011 -0.00017 -0.00002 0.00002 0.00000 101 3S -0.00072 0.00181 0.00011 0.00261 0.00001 102 3PX -0.00072 -0.00004 -0.00035 0.00121 0.00000 103 3PY -0.00001 -0.00020 0.00015 -0.00015 -0.00001 104 3PZ -0.00118 0.00140 0.00008 0.00138 0.00001 105 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX -0.00001 0.00000 -0.00002 0.00001 0.00000 114 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 116 3S 0.00005 -0.00009 0.00007 -0.00017 0.00000 117 3PX -0.00012 -0.00001 -0.00031 0.00000 -0.00001 118 3PY -0.00007 -0.00019 -0.00013 -0.00007 0.00000 119 3PZ 0.00012 0.00008 0.00004 -0.00003 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00001 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00002 0.00002 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00035 0.00008 0.00000 -0.00005 0.00000 132 3PX -0.00007 0.00022 0.00042 0.00000 0.00000 133 3PY -0.00010 -0.00027 0.00017 -0.00013 -0.00001 134 3PZ -0.00008 0.00003 0.00007 0.00013 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00004 0.00003 0.00000 0.00000 147 3PX 0.00000 0.00004 0.00007 0.00000 0.00000 148 3PY 0.00000 0.00003 0.00002 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00001 0.00000 0.00000 0.00000 158 2PX 0.00001 0.00005 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00016 0.00057 -0.00004 -0.00005 0.00000 162 3PX 0.00052 0.00131 -0.00007 -0.00011 -0.00001 163 3PY 0.00003 0.00006 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00008 0.00000 0.00014 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00001 0.00005 0.00000 0.00001 0.00000 172 2S -0.00043 -0.00152 -0.00004 -0.00023 0.00001 173 2PX -0.00213 -0.00539 -0.00005 -0.00075 0.00009 174 2PY 0.00001 -0.00004 -0.00005 -0.00002 0.00000 175 2PZ 0.00006 -0.00016 -0.00001 0.00031 0.00001 176 3S -0.00020 -0.01720 -0.00030 -0.00466 -0.00007 177 3PX -0.00058 -0.01025 0.00040 -0.00117 0.00036 178 3PY 0.00037 -0.00095 -0.00145 -0.00027 0.00000 179 3PZ -0.00040 -0.00110 -0.00010 0.00392 0.00001 180 4XX 0.00006 0.00062 -0.00001 0.00004 0.00001 181 4YY 0.00001 -0.00004 0.00000 0.00000 0.00000 182 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 184 4XZ -0.00002 -0.00003 0.00000 0.00002 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00001 -0.00004 -0.00004 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00015 0.00016 -0.00001 -0.00013 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S -0.00004 -0.00018 -0.00003 0.00000 0.00000 202 2S 0.00113 -0.00171 0.00111 0.00004 -0.00005 203 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S -0.00001 -0.00005 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00001 0.00010 0.00000 -0.00003 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4YY 0.00273 27 4ZZ -0.00004 0.00072 28 4XY 0.00000 0.00000 0.00150 29 4XZ 0.00000 0.00000 0.00000 0.00053 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 31 3 C 1S -0.00016 0.00000 -0.00007 -0.00001 -0.00008 32 2S 0.00275 -0.00007 0.00075 0.00013 0.00087 33 2PX 0.00198 0.00006 0.00002 0.00001 0.00061 34 2PY 0.00167 -0.00004 0.00025 0.00012 0.00085 35 2PZ 0.00159 -0.00004 0.00035 0.00004 0.00007 36 3S 0.00272 0.00046 0.00025 0.00003 0.00025 37 3PX 0.00083 0.00017 0.00012 0.00006 0.00011 38 3PY 0.00003 0.00041 0.00004 -0.00001 0.00005 39 3PZ 0.00071 -0.00016 0.00008 0.00002 0.00027 40 4XX -0.00002 -0.00003 0.00000 0.00000 -0.00001 41 4YY -0.00007 -0.00005 0.00010 -0.00005 0.00010 42 4ZZ -0.00002 0.00002 -0.00002 0.00000 0.00001 43 4XY 0.00013 -0.00003 -0.00001 0.00000 0.00012 44 4XZ 0.00015 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00016 0.00000 0.00005 -0.00001 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00000 0.00001 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00001 0.00000 0.00001 49 2PY -0.00005 -0.00001 0.00009 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00045 -0.00006 0.00000 0.00000 0.00001 52 3PX 0.00008 0.00002 0.00004 0.00000 0.00002 53 3PY -0.00053 -0.00009 0.00005 0.00000 0.00003 54 3PZ 0.00003 -0.00001 0.00002 0.00000 0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00001 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 0.00007 0.00000 0.00002 0.00002 62 2S -0.00015 0.00062 0.00001 0.00008 -0.00016 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 -0.00001 0.00005 0.00000 0.00000 67 2S -0.00031 -0.00024 0.00000 -0.00001 0.00001 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 74 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00030 0.00002 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 78 3PY 0.00010 -0.00002 0.00000 0.00000 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 80 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 81 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 82 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 -0.00001 0.00000 -0.00001 -0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00007 0.00000 0.00009 0.00000 92 2S -0.00001 0.00059 0.00000 0.00015 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00001 0.00000 0.00001 0.00001 102 3PX -0.00003 0.00004 0.00000 0.00004 0.00000 103 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 104 3PZ 0.00001 0.00003 0.00000 0.00001 0.00001 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00000 0.00000 0.00000 0.00000 117 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00000 0.00000 0.00000 0.00000 132 3PX 0.00001 0.00001 0.00000 0.00000 0.00000 133 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00001 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 0.00011 -0.00002 0.00002 -0.00001 0.00000 177 3PX -0.00012 -0.00005 0.00003 0.00003 0.00000 178 3PY 0.00000 0.00000 -0.00007 0.00000 -0.00001 179 3PZ 0.00003 -0.00001 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00002 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05006 32 2S -0.01466 0.34952 33 2PX 0.00000 0.00000 0.41422 34 2PY 0.00000 0.00000 0.00000 0.29621 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.42294 36 3S -0.02612 0.19818 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07944 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.03778 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.07324 40 4XX -0.00112 -0.00468 0.00000 0.00000 0.00000 41 4YY -0.00103 -0.00731 0.00000 0.00000 0.00000 42 4ZZ -0.00109 -0.00587 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 -0.00038 -0.00003 -0.00012 48 2PX 0.00000 -0.00026 -0.00068 -0.00042 -0.00025 49 2PY 0.00000 -0.00018 -0.00020 0.00002 -0.00011 50 2PZ 0.00000 -0.00007 -0.00024 -0.00015 -0.00001 51 3S 0.00006 -0.00077 -0.00328 0.00061 -0.00113 52 3PX 0.00013 -0.00139 -0.00203 -0.00259 -0.00177 53 3PY 0.00009 -0.00136 -0.00037 -0.00064 -0.00016 54 3PZ 0.00003 0.00000 -0.00080 -0.00045 0.00001 55 4XX 0.00000 0.00000 0.00007 -0.00002 0.00002 56 4YY 0.00000 -0.00001 -0.00003 0.00000 -0.00001 57 4ZZ 0.00000 0.00001 0.00003 0.00002 0.00001 58 4XY 0.00000 0.00003 0.00007 0.00001 0.00004 59 4XZ 0.00000 0.00000 0.00004 0.00000 0.00001 60 4YZ 0.00000 0.00001 0.00002 0.00000 0.00000 61 5 H 1S -0.00191 0.03365 0.00167 0.00000 0.09795 62 2S -0.00124 0.01753 0.00153 0.00000 0.06367 63 3PX 0.00000 0.00006 0.00086 0.00000 0.00006 64 3PY 0.00000 0.00000 0.00000 0.00058 0.00000 65 3PZ -0.00023 0.00307 0.00007 0.00000 0.00282 66 6 H 1S -0.00193 0.03453 0.09318 0.00000 0.00825 67 2S -0.00161 0.02214 0.05796 0.00000 0.00675 68 3PX -0.00022 0.00290 0.00247 0.00000 0.00045 69 3PY 0.00000 0.00000 0.00000 0.00051 0.00000 70 3PZ -0.00002 0.00026 0.00037 0.00000 0.00067 71 7 O 1S 0.00000 -0.00002 -0.00015 -0.00046 -0.00011 72 2S -0.00001 0.00031 0.00294 0.00883 0.00214 73 2PX -0.00005 0.00268 0.00006 0.01063 0.00210 74 2PY -0.00024 0.01336 0.01258 0.02402 0.01000 75 2PZ -0.00005 0.00245 0.00216 0.01003 -0.00034 76 3S 0.00078 -0.01363 0.00382 0.00871 0.00264 77 3PX -0.00031 0.00301 -0.00308 0.00949 0.00132 78 3PY -0.00321 0.03177 0.01646 0.01954 0.01345 79 3PZ -0.00035 0.00359 0.00161 0.01180 -0.00485 80 4XX 0.00000 -0.00017 -0.00013 -0.00049 0.00003 81 4YY -0.00016 0.00275 0.00198 0.00167 0.00159 82 4ZZ 0.00000 -0.00007 0.00006 -0.00004 -0.00004 83 4XY -0.00007 0.00075 0.00002 0.00025 0.00035 84 4XZ -0.00001 0.00013 0.00001 0.00012 0.00004 85 4YZ -0.00008 0.00087 0.00061 0.00085 0.00007 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00022 0.00026 0.00020 0.00031 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00022 0.00026 0.00020 0.00031 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00003 0.00010 0.00003 -0.00004 102 3PX 0.00001 -0.00027 -0.00017 0.00002 -0.00019 103 3PY 0.00000 0.00000 -0.00002 -0.00001 0.00000 104 3PZ 0.00000 0.00003 0.00007 0.00003 -0.00001 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00003 0.00010 0.00003 -0.00004 117 3PX 0.00001 -0.00027 -0.00017 0.00002 -0.00019 118 3PY 0.00000 0.00000 -0.00002 -0.00001 0.00000 119 3PZ 0.00000 0.00003 0.00007 0.00003 -0.00001 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 0.00002 0.00011 -0.00002 0.00000 132 3PX 0.00000 0.00003 -0.00003 -0.00003 0.00001 133 3PY 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 134 3PZ 0.00000 -0.00001 -0.00003 0.00000 0.00001 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 0.00002 0.00011 -0.00002 0.00000 177 3PX 0.00000 0.00003 -0.00003 -0.00003 0.00001 178 3PY 0.00000 -0.00003 -0.00004 -0.00003 -0.00001 179 3PZ 0.00000 -0.00001 -0.00003 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 -0.00001 -0.00001 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.20685 37 3PX 0.00000 0.05403 38 3PY 0.00000 0.00000 0.02739 39 3PZ 0.00000 0.00000 0.00000 0.05226 40 4XX -0.00225 0.00000 0.00000 0.00000 0.00288 41 4YY -0.00770 0.00000 0.00000 0.00000 -0.00029 42 4ZZ -0.00093 0.00000 0.00000 0.00000 -0.00038 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 0.00009 0.00028 0.00001 0.00007 0.00000 47 2S -0.00077 -0.00323 -0.00023 -0.00097 0.00005 48 2PX -0.00227 -0.00138 -0.00233 -0.00142 0.00019 49 2PY -0.00149 -0.00113 0.00002 -0.00057 0.00000 50 2PZ -0.00058 -0.00140 -0.00097 0.00000 0.00007 51 3S 0.00004 -0.00709 0.00054 -0.00286 0.00033 52 3PX -0.00158 -0.00155 -0.00286 -0.00005 0.00025 53 3PY -0.00342 -0.00082 0.00016 -0.00052 0.00002 54 3PZ -0.00007 -0.00107 -0.00066 0.00010 0.00042 55 4XX -0.00015 0.00001 -0.00034 0.00019 0.00000 56 4YY -0.00013 -0.00024 0.00003 -0.00010 0.00000 57 4ZZ 0.00017 0.00038 0.00017 0.00000 0.00000 58 4XY 0.00010 0.00010 -0.00004 0.00006 0.00000 59 4XZ -0.00007 0.00007 -0.00002 -0.00001 0.00001 60 4YZ 0.00002 0.00003 -0.00001 0.00000 0.00000 61 5 H 1S 0.04270 0.00035 0.00000 0.03918 -0.00149 62 2S 0.03129 0.00059 0.00000 0.02767 -0.00526 63 3PX 0.00003 0.00047 0.00000 0.00001 0.00000 64 3PY 0.00000 0.00000 0.00023 0.00000 0.00000 65 3PZ 0.00134 0.00000 0.00000 0.00015 -0.00006 66 6 H 1S 0.03600 0.04350 0.00000 0.00134 0.00605 67 2S 0.02130 0.03817 0.00000 0.00139 0.00735 68 3PX 0.00117 0.00010 0.00000 0.00002 0.00006 69 3PY 0.00000 0.00000 0.00012 0.00000 0.00000 70 3PZ 0.00014 0.00007 0.00000 0.00037 -0.00001 71 7 O 1S 0.00108 0.00013 -0.00016 0.00005 0.00001 72 2S -0.01642 -0.00151 0.00055 -0.00061 -0.00035 73 2PX 0.00169 -0.00065 0.00403 0.00182 0.00000 74 2PY 0.00977 0.00435 0.00023 0.00341 0.00008 75 2PZ 0.00113 0.00170 0.00565 0.00318 0.00032 76 3S -0.06063 -0.00414 -0.00271 -0.00299 -0.00180 77 3PX 0.00142 -0.00100 0.00429 0.00269 -0.00103 78 3PY 0.02264 0.00660 0.00002 0.00530 0.00044 79 3PZ 0.00041 0.00249 0.00918 0.00891 0.00123 80 4XX -0.00004 -0.00042 -0.00031 -0.00012 0.00004 81 4YY 0.00272 0.00083 0.00003 0.00071 -0.00002 82 4ZZ 0.00046 0.00017 0.00041 -0.00016 -0.00003 83 4XY 0.00025 0.00012 0.00004 0.00008 0.00000 84 4XZ 0.00003 0.00006 -0.00001 0.00002 0.00000 85 4YZ 0.00025 0.00011 0.00005 0.00027 -0.00001 86 8 H 1S 0.00014 0.00019 0.00022 0.00001 0.00000 87 2S 0.00119 0.00174 0.00136 0.00026 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00014 0.00019 0.00022 0.00001 0.00000 92 2S 0.00119 0.00174 0.00136 0.00026 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00001 0.00001 -0.00002 0.00000 98 2PX -0.00025 0.00067 0.00000 -0.00038 0.00000 99 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 100 2PZ 0.00002 0.00002 0.00001 0.00000 0.00000 101 3S 0.00017 0.00057 0.00017 0.00006 0.00001 102 3PX -0.00203 0.00304 0.00010 -0.00161 0.00005 103 3PY -0.00001 0.00000 0.00005 0.00003 0.00000 104 3PZ 0.00012 0.00038 0.00009 -0.00001 0.00001 105 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00001 0.00001 -0.00002 0.00000 113 2PX -0.00025 0.00067 0.00000 -0.00039 0.00000 114 2PY 0.00000 0.00001 0.00000 0.00001 0.00000 115 2PZ 0.00002 0.00002 0.00001 0.00000 0.00000 116 3S 0.00017 0.00057 0.00017 0.00006 0.00001 117 3PX -0.00203 0.00304 0.00010 -0.00161 0.00005 118 3PY -0.00001 0.00000 0.00005 0.00003 0.00000 119 3PZ 0.00012 0.00038 0.00009 -0.00001 0.00001 120 4XX 0.00000 0.00000 0.00000 0.00001 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00004 0.00001 -0.00001 0.00001 0.00000 128 2PX 0.00017 -0.00003 0.00008 0.00003 0.00000 129 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 -0.00001 0.00000 0.00003 0.00000 131 3S 0.00035 -0.00028 -0.00051 0.00011 -0.00005 132 3PX 0.00056 -0.00024 0.00021 0.00009 -0.00004 133 3PY -0.00004 -0.00044 0.00000 0.00003 -0.00004 134 3PZ -0.00005 -0.00006 0.00001 0.00032 0.00000 135 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00004 0.00002 0.00000 0.00000 0.00000 147 3PX -0.00005 0.00005 -0.00001 -0.00002 0.00000 148 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S -0.00004 0.00002 0.00000 0.00000 0.00000 162 3PX -0.00005 0.00005 -0.00001 -0.00002 0.00000 163 3PY 0.00001 0.00001 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00004 0.00001 -0.00001 0.00001 0.00000 173 2PX 0.00017 -0.00003 0.00008 0.00003 0.00000 174 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00001 0.00000 0.00003 0.00000 176 3S 0.00035 -0.00028 -0.00051 0.00011 -0.00005 177 3PX 0.00056 -0.00024 0.00021 0.00009 -0.00004 178 3PY -0.00004 -0.00044 0.00000 0.00003 -0.00004 179 3PZ -0.00005 -0.00006 0.00001 0.00032 0.00000 180 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00017 -0.00014 0.00000 -0.00001 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 192 2S 0.00000 0.00001 -0.00002 -0.00007 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 197 2S 0.00000 0.00001 -0.00002 -0.00007 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00017 -0.00014 0.00000 -0.00001 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 -0.00001 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00359 42 4ZZ -0.00046 0.00335 43 4XY 0.00000 0.00000 0.00264 44 4XZ 0.00000 0.00000 0.00000 0.00107 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00282 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00001 0.00001 0.00001 0.00000 0.00000 48 2PX -0.00007 0.00003 0.00005 0.00004 -0.00001 49 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 50 2PZ -0.00002 0.00000 0.00001 0.00001 0.00000 51 3S -0.00018 -0.00002 0.00005 -0.00007 0.00000 52 3PX -0.00074 0.00068 -0.00014 0.00005 -0.00001 53 3PY 0.00007 -0.00005 -0.00005 0.00000 -0.00002 54 3PZ -0.00014 -0.00007 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00001 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00154 0.00718 0.00000 0.00008 0.00000 62 2S -0.00377 0.00952 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 -0.00005 0.00000 64 3PY 0.00000 0.00000 0.00001 0.00000 -0.00002 65 3PZ -0.00005 0.00006 0.00000 0.00000 0.00000 66 6 H 1S -0.00134 -0.00170 0.00000 0.00106 0.00000 67 2S -0.00233 -0.00525 0.00000 0.00025 0.00000 68 3PX -0.00004 -0.00008 0.00000 0.00002 0.00000 69 3PY 0.00000 0.00000 -0.00004 0.00000 0.00003 70 3PZ -0.00001 -0.00001 0.00000 -0.00004 0.00000 71 7 O 1S -0.00009 0.00001 -0.00005 -0.00001 -0.00005 72 2S 0.00208 -0.00025 0.00108 0.00024 0.00113 73 2PX 0.00158 0.00012 -0.00009 0.00001 0.00131 74 2PY -0.00056 -0.00012 0.00257 0.00102 0.00236 75 2PZ 0.00168 0.00013 0.00140 0.00000 -0.00002 76 3S 0.00640 -0.00142 0.00079 0.00011 0.00095 77 3PX 0.00192 0.00075 0.00044 -0.00004 0.00085 78 3PY -0.00103 -0.00023 0.00101 0.00064 0.00097 79 3PZ 0.00255 -0.00133 0.00091 0.00019 0.00099 80 4XX -0.00013 -0.00002 0.00000 0.00000 -0.00004 81 4YY -0.00007 -0.00002 0.00013 0.00015 0.00016 82 4ZZ -0.00005 0.00002 -0.00003 0.00000 0.00000 83 4XY 0.00010 -0.00002 -0.00001 0.00000 0.00005 84 4XZ -0.00005 0.00000 0.00000 0.00000 -0.00001 85 4YZ 0.00010 0.00001 0.00012 0.00000 0.00001 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00002 -0.00006 0.00001 -0.00001 -0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 -0.00006 0.00001 -0.00001 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 -0.00001 0.00001 0.00000 0.00000 102 3PX 0.00001 -0.00001 0.00000 0.00002 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 -0.00001 0.00001 0.00000 0.00000 117 3PX 0.00001 -0.00001 0.00000 0.00002 0.00000 118 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S -0.00001 0.00002 -0.00001 0.00000 0.00000 132 3PX 0.00001 0.00001 -0.00002 0.00000 0.00000 133 3PY 0.00000 0.00002 -0.00001 0.00000 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00002 -0.00001 0.00000 0.00000 177 3PX 0.00001 0.00001 -0.00002 0.00000 0.00000 178 3PY 0.00000 0.00002 -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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05280 47 2S -0.01303 0.32922 48 2PX 0.00000 0.00000 0.33715 49 2PY 0.00000 0.00000 0.00000 0.40987 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.40779 51 3S -0.03566 0.23380 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.05580 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.09098 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.08287 55 4XX -0.00108 -0.00488 0.00000 0.00000 0.00000 56 4YY -0.00110 -0.00516 0.00000 0.00000 0.00000 57 4ZZ -0.00103 -0.00542 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 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00004 0.00006 0.00004 0.00005 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00014 0.00062 0.00002 0.00004 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 -0.00005 -0.00053 -0.00003 -0.00010 72 2S -0.00001 0.00073 0.01012 0.00081 0.00194 73 2PX -0.00024 0.01303 0.04076 0.00519 0.00870 74 2PY -0.00003 0.00132 0.00504 -0.00023 0.00072 75 2PZ -0.00003 0.00179 0.00735 0.00054 -0.00049 76 3S 0.00072 -0.00618 0.01464 -0.00180 0.00324 77 3PX -0.00258 0.02618 0.03869 0.00739 0.00945 78 3PY -0.00047 0.00419 0.00897 -0.00306 0.00144 79 3PZ -0.00029 0.00334 0.00718 0.00080 -0.00436 80 4XX -0.00017 0.00236 0.00070 0.00090 0.00105 81 4YY 0.00000 -0.00004 0.00047 0.00000 0.00008 82 4ZZ 0.00000 -0.00026 -0.00048 0.00013 0.00001 83 4XY -0.00006 0.00072 0.00162 0.00047 0.00038 84 4XZ -0.00006 0.00058 0.00059 0.00010 0.00035 85 4YZ -0.00001 0.00008 0.00028 0.00010 0.00000 86 8 H 1S -0.00189 0.03154 0.00034 0.01475 0.08447 87 2S -0.00152 0.01725 -0.00024 0.00981 0.05602 88 3PX 0.00000 0.00001 0.00073 -0.00001 0.00007 89 3PY -0.00003 0.00042 -0.00001 0.00039 0.00091 90 3PZ -0.00021 0.00254 0.00006 0.00096 0.00168 91 9 H 1S 0.00000 -0.00013 0.00000 -0.00035 -0.00010 92 2S 0.00015 -0.00235 0.00002 -0.00515 -0.00151 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00001 0.00000 0.00006 0.00001 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 -0.00001 -0.00001 0.00001 -0.00004 99 2PY 0.00000 0.00000 -0.00001 0.00001 -0.00001 100 2PZ 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 101 3S 0.00001 -0.00028 -0.00024 -0.00038 -0.00053 102 3PX 0.00002 -0.00058 -0.00003 0.00019 -0.00098 103 3PY 0.00000 -0.00021 -0.00023 0.00005 -0.00076 104 3PZ 0.00002 -0.00044 -0.00036 -0.00060 -0.00040 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00004 -0.00005 0.00000 -0.00017 113 2PX 0.00000 -0.00004 -0.00001 0.00000 0.00002 114 2PY 0.00000 0.00000 0.00000 0.00001 -0.00001 115 2PZ 0.00000 -0.00017 -0.00020 0.00000 -0.00042 116 3S 0.00003 -0.00026 -0.00045 -0.00004 -0.00202 117 3PX 0.00005 -0.00105 -0.00003 0.00002 -0.00070 118 3PY 0.00000 -0.00005 -0.00004 0.00018 -0.00021 119 3PZ 0.00010 -0.00146 -0.00130 -0.00007 -0.00325 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00001 0.00003 0.00000 0.00005 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00001 0.00001 0.00000 0.00005 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 -0.00015 -0.00057 -0.00012 -0.00039 127 2S -0.00014 0.00372 0.01174 0.00259 0.00805 128 2PX -0.00068 0.01484 0.01887 0.00775 0.02111 129 2PY -0.00013 0.00263 0.00674 -0.00076 0.00374 130 2PZ -0.00034 0.00772 0.01838 0.00385 0.00382 131 3S 0.00034 0.00184 0.01540 0.00322 0.01513 132 3PX -0.00026 0.00847 0.00379 0.00502 0.01203 133 3PY -0.00008 0.00178 0.00449 -0.00081 0.00336 134 3PZ -0.00057 0.00651 0.01045 0.00399 -0.00259 135 4XX -0.00003 0.00069 -0.00020 0.00037 0.00095 136 4YY 0.00000 -0.00023 -0.00045 -0.00001 -0.00015 137 4ZZ -0.00001 0.00008 -0.00003 0.00018 -0.00036 138 4XY -0.00002 0.00041 0.00040 0.00009 0.00056 139 4XZ -0.00006 0.00120 0.00107 0.00052 0.00016 140 4YZ -0.00001 0.00023 0.00044 0.00005 0.00011 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00005 -0.00016 0.00000 0.00000 143 2PX 0.00000 -0.00026 -0.00044 0.00000 -0.00003 144 2PY 0.00000 0.00000 0.00000 -0.00001 0.00000 145 2PZ 0.00000 0.00000 -0.00001 0.00000 -0.00002 146 3S 0.00010 -0.00184 -0.00196 0.00000 -0.00006 147 3PX 0.00029 -0.00405 -0.00250 0.00000 -0.00034 148 3PY 0.00000 0.00000 0.00000 -0.00019 0.00000 149 3PZ 0.00000 -0.00002 0.00016 0.00000 -0.00061 150 4XX 0.00000 0.00003 0.00013 0.00000 0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 158 2PX 0.00000 -0.00001 -0.00003 -0.00001 0.00000 159 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 -0.00020 -0.00095 0.00004 -0.00005 162 3PX 0.00000 -0.00011 -0.00078 -0.00012 -0.00004 163 3PY 0.00001 -0.00006 -0.00040 -0.00006 0.00000 164 3PZ 0.00000 0.00000 0.00001 0.00003 -0.00003 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00003 -0.00003 -0.00013 -0.00002 173 2PX 0.00000 -0.00005 0.00000 -0.00017 -0.00003 174 2PY 0.00000 -0.00010 -0.00004 -0.00031 -0.00003 175 2PZ 0.00000 -0.00003 -0.00002 -0.00009 -0.00001 176 3S 0.00002 -0.00073 0.00013 -0.00199 -0.00042 177 3PX 0.00003 -0.00070 -0.00006 -0.00158 -0.00079 178 3PY 0.00005 -0.00105 0.00080 -0.00049 0.00050 179 3PZ 0.00003 -0.00047 -0.00024 -0.00174 0.00002 180 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 181 4YY 0.00000 0.00001 0.00001 0.00005 0.00000 182 4ZZ 0.00000 0.00000 0.00000 -0.00001 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 186 16 H 1S 0.00000 -0.00011 -0.00019 -0.00026 -0.00006 187 2S 0.00014 -0.00216 -0.00210 -0.00466 -0.00097 188 3PX 0.00000 0.00001 0.00001 0.00002 0.00001 189 3PY 0.00000 0.00000 0.00001 0.00001 0.00001 190 3PZ 0.00000 0.00000 0.00001 0.00001 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00008 0.00007 0.00002 0.00026 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00007 0.00002 0.00037 0.00002 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00001 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00006 0.00011 -0.00007 -0.00003 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00013 0.00034 0.00002 0.00004 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00001 -0.00002 0.00000 0.00000 222 2S 0.00001 -0.00031 -0.00080 0.00001 0.00022 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.33839 52 3PX 0.00000 0.05330 53 3PY 0.00000 0.00000 0.07866 54 3PZ 0.00000 0.00000 0.00000 0.05984 55 4XX -0.00642 0.00000 0.00000 0.00000 0.00336 56 4YY -0.00283 0.00000 0.00000 0.00000 -0.00030 57 4ZZ -0.00226 0.00000 0.00000 0.00000 -0.00038 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 0.00005 0.00048 -0.00007 -0.00022 0.00000 62 2S -0.00070 0.00336 -0.00002 -0.00181 0.00009 63 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00013 0.00010 -0.00002 0.00007 0.00000 67 2S 0.00112 0.00033 0.00011 0.00046 -0.00005 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00148 0.00027 -0.00015 0.00024 -0.00010 72 2S -0.02221 -0.00503 0.00173 -0.00284 0.00246 73 2PX 0.00983 0.00335 0.00102 0.00448 0.00149 74 2PY 0.00268 0.00026 0.00523 0.00033 0.00112 75 2PZ -0.00024 0.00903 0.00024 0.00200 0.00283 76 3S -0.06920 -0.01358 0.00109 -0.00683 0.00452 77 3PX 0.01747 0.00129 0.00159 0.00630 0.00110 78 3PY 0.00722 0.00092 0.01189 0.00069 0.00177 79 3PZ -0.00165 0.01520 0.00046 0.00461 0.00412 80 4XX 0.00257 -0.00021 0.00038 0.00059 0.00000 81 4YY 0.00058 0.00047 -0.00016 0.00017 0.00011 82 4ZZ -0.00007 0.00019 0.00015 -0.00020 -0.00012 83 4XY 0.00031 0.00005 0.00047 0.00007 0.00006 84 4XZ 0.00014 0.00004 0.00001 0.00035 0.00007 85 4YZ 0.00002 0.00012 0.00005 0.00003 0.00008 86 8 H 1S 0.03916 0.00106 0.00609 0.03943 -0.00151 87 2S 0.02127 0.00068 0.00660 0.03801 -0.00428 88 3PX 0.00000 0.00030 0.00000 0.00002 0.00000 89 3PY 0.00025 0.00000 0.00037 0.00016 -0.00002 90 3PZ 0.00127 0.00003 0.00015 0.00003 -0.00003 91 9 H 1S -0.00332 -0.00001 -0.00273 -0.00004 0.00000 92 2S -0.01108 0.00005 -0.00765 -0.00125 0.00023 93 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 94 3PY 0.00007 0.00000 0.00020 0.00003 0.00000 95 3PZ -0.00004 0.00000 -0.00005 0.00000 0.00000 96 10 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 97 2S -0.00031 -0.00004 -0.00024 -0.00021 0.00000 98 2PX -0.00051 -0.00002 0.00030 -0.00036 0.00000 99 2PY -0.00006 -0.00026 0.00004 -0.00002 0.00000 100 2PZ -0.00083 0.00001 -0.00057 -0.00056 0.00000 101 3S -0.00299 -0.00094 -0.00203 -0.00107 -0.00001 102 3PX -0.00260 0.00049 0.00114 -0.00154 0.00000 103 3PY -0.00124 -0.00091 -0.00004 -0.00087 -0.00004 104 3PZ -0.00314 -0.00065 -0.00163 -0.00075 0.00000 105 4XX 0.00001 0.00000 0.00001 0.00001 0.00000 106 4YY 0.00002 -0.00001 0.00003 -0.00001 0.00000 107 4ZZ -0.00004 0.00001 -0.00006 0.00000 0.00000 108 4XY -0.00001 0.00000 0.00001 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 110 4YZ -0.00001 -0.00003 0.00001 0.00001 0.00000 111 11 C 1S 0.00007 0.00004 0.00000 0.00018 0.00000 112 2S -0.00061 -0.00095 0.00004 -0.00154 0.00000 113 2PX -0.00096 -0.00004 0.00004 0.00009 0.00000 114 2PY -0.00001 0.00002 -0.00002 -0.00006 0.00000 115 2PZ -0.00140 -0.00285 0.00014 -0.00034 -0.00001 116 3S 0.00188 0.00063 0.00011 -0.00298 -0.00011 117 3PX -0.00445 0.00068 0.00012 -0.00073 -0.00005 118 3PY -0.00022 -0.00007 0.00078 -0.00026 -0.00001 119 3PZ -0.00209 -0.00176 0.00012 -0.00147 -0.00026 120 4XX 0.00003 0.00001 0.00000 0.00003 0.00000 121 4YY -0.00005 -0.00003 0.00000 -0.00007 0.00000 122 4ZZ 0.00012 0.00011 0.00000 0.00018 0.00000 123 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 124 4XZ 0.00007 0.00000 0.00000 0.00014 0.00000 125 4YZ 0.00000 -0.00001 -0.00004 0.00000 0.00000 126 12 C 1S 0.00094 0.00018 -0.00020 -0.00009 -0.00003 127 2S 0.00308 0.00268 0.00116 0.00593 0.00078 128 2PX 0.01817 0.00194 0.00451 0.01127 -0.00065 129 2PY 0.00512 0.00358 0.00117 0.00200 0.00044 130 2PZ 0.00782 0.01160 0.00271 -0.00148 0.00133 131 3S -0.01368 -0.00886 0.00230 0.00803 0.00336 132 3PX 0.00699 -0.00119 0.00424 0.00719 -0.00045 133 3PY 0.00119 0.00021 -0.00060 0.00136 0.00072 134 3PZ 0.00439 0.00620 0.00310 -0.00317 0.00163 135 4XX 0.00125 0.00043 0.00023 0.00073 0.00005 136 4YY -0.00080 -0.00075 -0.00019 -0.00026 -0.00003 137 4ZZ 0.00028 0.00020 0.00003 -0.00045 -0.00007 138 4XY 0.00025 0.00002 0.00012 0.00013 -0.00003 139 4XZ 0.00075 0.00009 0.00015 -0.00003 -0.00005 140 4YZ 0.00012 0.00013 0.00004 -0.00001 0.00002 141 13 C 1S 0.00008 0.00014 0.00000 0.00000 0.00000 142 2S -0.00143 -0.00093 0.00000 -0.00006 0.00003 143 2PX -0.00406 0.00076 0.00000 -0.00037 0.00017 144 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 145 2PZ -0.00018 -0.00001 0.00000 -0.00005 0.00000 146 3S -0.00621 -0.00065 0.00000 -0.00017 0.00014 147 3PX -0.01157 0.00243 0.00000 -0.00069 0.00059 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ -0.00034 -0.00012 0.00000 -0.00060 0.00000 150 4XX 0.00036 0.00048 0.00000 0.00003 0.00000 151 4YY -0.00004 -0.00012 0.00000 -0.00001 0.00000 152 4ZZ -0.00003 -0.00009 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 154 4XZ 0.00002 0.00001 0.00000 -0.00004 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00001 0.00002 0.00000 0.00000 0.00000 157 2S -0.00021 -0.00053 -0.00005 -0.00001 0.00000 158 2PX -0.00057 -0.00082 -0.00049 -0.00002 0.00000 159 2PY -0.00022 -0.00021 -0.00003 -0.00005 0.00000 160 2PZ 0.00006 0.00004 0.00000 -0.00012 0.00000 161 3S -0.00159 -0.00288 0.00046 -0.00014 -0.00002 162 3PX -0.00121 -0.00167 -0.00025 -0.00008 0.00001 163 3PY -0.00112 -0.00059 -0.00023 -0.00010 -0.00002 164 3PZ 0.00015 0.00007 0.00003 -0.00033 0.00000 165 4XX -0.00004 0.00001 -0.00004 0.00000 0.00000 166 4YY 0.00000 -0.00002 0.00002 0.00000 0.00000 167 4ZZ 0.00002 0.00003 -0.00001 0.00000 0.00000 168 4XY -0.00002 0.00002 0.00001 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S -0.00001 -0.00001 0.00006 -0.00001 0.00000 172 2S -0.00114 -0.00019 -0.00200 -0.00031 0.00000 173 2PX -0.00037 0.00008 -0.00127 0.00004 0.00000 174 2PY -0.00360 -0.00024 -0.00386 -0.00008 0.00000 175 2PZ -0.00025 -0.00041 -0.00055 -0.00007 0.00000 176 3S -0.00378 -0.00020 -0.00584 -0.00147 0.00004 177 3PX -0.00026 -0.00009 -0.00175 -0.00078 0.00003 178 3PY -0.00546 0.00027 -0.00234 0.00013 0.00015 179 3PZ -0.00122 -0.00104 -0.00266 -0.00040 0.00005 180 4XX -0.00006 -0.00004 -0.00013 0.00002 0.00000 181 4YY 0.00027 0.00002 0.00042 0.00000 0.00000 182 4ZZ -0.00006 0.00003 -0.00015 0.00000 0.00000 183 4XY 0.00004 0.00000 0.00008 0.00002 0.00000 184 4XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 185 4YZ 0.00003 0.00000 0.00005 0.00000 0.00000 186 16 H 1S -0.00285 -0.00228 -0.00003 -0.00071 -0.00001 187 2S -0.01094 -0.00544 -0.00285 -0.00238 -0.00027 188 3PX 0.00005 0.00001 0.00008 0.00004 0.00000 189 3PY -0.00005 -0.00003 0.00003 0.00001 0.00000 190 3PZ 0.00002 0.00004 0.00004 0.00000 0.00000 191 17 H 1S 0.00002 0.00008 0.00002 -0.00005 0.00000 192 2S 0.00039 0.00077 0.00018 0.00024 0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 197 2S 0.00003 -0.00006 0.00005 0.00009 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00009 0.00000 0.00023 0.00000 0.00000 202 2S 0.00164 0.00006 0.00311 0.00001 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 207 2S -0.00007 0.00019 0.00011 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00009 0.00006 -0.00003 -0.00004 0.00000 212 2S 0.00127 0.00086 -0.00051 -0.00030 0.00001 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00010 0.00001 0.00002 0.00003 0.00000 217 2S 0.00169 0.00078 0.00020 0.00034 -0.00002 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00073 -0.00028 -0.00009 -0.00001 0.00000 222 2S -0.00339 -0.00079 -0.00020 0.00023 -0.00009 223 3PX -0.00002 0.00001 0.00000 0.00002 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00191 57 4ZZ -0.00008 0.00195 58 4XY 0.00000 0.00000 0.00131 59 4XZ 0.00000 0.00000 0.00000 0.00189 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00011 -0.00001 -0.00009 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 67 2S 0.00000 0.00001 -0.00001 0.00002 0.00000 68 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00001 -0.00004 -0.00004 -0.00001 72 2S -0.00010 -0.00023 0.00074 0.00077 0.00011 73 2PX -0.00051 -0.00014 0.00100 0.00300 0.00027 74 2PY 0.00014 -0.00002 0.00064 0.00024 0.00010 75 2PZ -0.00010 0.00017 0.00023 0.00026 0.00001 76 3S 0.00024 -0.00131 0.00104 0.00077 0.00017 77 3PX -0.00202 0.00035 0.00039 0.00154 0.00015 78 3PY -0.00035 -0.00015 0.00135 0.00019 0.00020 79 3PZ -0.00044 -0.00080 0.00009 0.00160 0.00006 80 4XX -0.00006 -0.00001 0.00005 0.00007 0.00003 81 4YY -0.00003 0.00000 0.00003 0.00000 0.00000 82 4ZZ 0.00000 0.00002 0.00000 0.00001 0.00000 83 4XY 0.00001 -0.00003 -0.00002 0.00011 -0.00001 84 4XZ -0.00002 0.00000 0.00002 0.00000 0.00001 85 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00000 86 8 H 1S -0.00106 0.00431 0.00003 0.00012 0.00165 87 2S -0.00185 0.00564 0.00000 0.00005 0.00038 88 3PX 0.00000 0.00000 0.00002 -0.00006 0.00000 89 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 90 3PZ -0.00008 0.00003 0.00000 0.00000 0.00006 91 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00005 92 2S -0.00026 0.00013 0.00000 0.00000 0.00028 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00001 0.00002 -0.00001 -0.00001 -0.00001 102 3PX -0.00003 0.00008 0.00000 0.00000 0.00002 103 3PY 0.00003 0.00000 0.00000 -0.00001 0.00001 104 3PZ -0.00004 0.00007 0.00000 -0.00001 -0.00002 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00002 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00010 0.00000 0.00003 0.00000 116 3S -0.00009 0.00039 0.00000 -0.00007 0.00000 117 3PX -0.00006 0.00026 0.00000 0.00000 0.00000 118 3PY 0.00000 0.00002 -0.00001 0.00000 -0.00004 119 3PZ -0.00016 0.00068 0.00000 -0.00005 0.00001 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 -0.00002 -0.00006 -0.00001 127 2S -0.00021 -0.00008 0.00039 0.00115 0.00020 128 2PX -0.00035 0.00004 0.00043 0.00152 0.00037 129 2PY -0.00001 0.00008 0.00012 0.00050 0.00007 130 2PZ -0.00020 -0.00046 0.00043 0.00023 0.00006 131 3S -0.00075 -0.00150 0.00020 0.00115 0.00012 132 3PX -0.00034 0.00016 0.00003 0.00013 0.00014 133 3PY -0.00026 -0.00035 0.00022 0.00028 0.00007 134 3PZ -0.00058 -0.00080 0.00015 -0.00008 -0.00001 135 4XX -0.00004 -0.00005 -0.00002 -0.00007 0.00001 136 4YY 0.00002 -0.00002 0.00000 -0.00003 0.00000 137 4ZZ -0.00002 0.00002 -0.00002 0.00000 -0.00001 138 4XY 0.00000 -0.00002 0.00000 0.00005 0.00000 139 4XZ -0.00002 -0.00001 0.00002 0.00004 0.00000 140 4YZ 0.00000 -0.00002 0.00000 0.00001 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 -0.00001 0.00000 -0.00001 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S -0.00001 0.00002 0.00000 -0.00002 0.00000 147 3PX -0.00004 -0.00006 0.00000 -0.00004 0.00000 148 3PY 0.00000 0.00000 -0.00003 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00001 0.00002 -0.00001 0.00000 0.00000 162 3PX -0.00004 0.00003 -0.00001 0.00000 0.00000 163 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00001 174 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 175 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 176 3S -0.00003 0.00000 0.00004 0.00001 0.00007 177 3PX -0.00006 0.00004 0.00002 0.00000 0.00007 178 3PY 0.00000 -0.00011 0.00008 0.00004 0.00006 179 3PZ -0.00007 0.00001 0.00004 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 16 H 1S 0.00005 -0.00001 0.00004 0.00000 0.00002 187 2S 0.00082 -0.00020 0.00009 -0.00003 0.00009 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00003 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00001 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S -0.00001 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00001 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00006 -0.00001 0.00003 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.22815 62 2S 0.13017 0.21584 63 3PX 0.00000 0.00000 0.00012 64 3PY 0.00000 0.00000 0.00000 0.00008 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 66 6 H 1S -0.00071 -0.01252 0.00005 0.00000 0.00002 67 2S -0.01215 -0.04644 0.00017 0.00000 -0.00009 68 3PX 0.00001 -0.00013 0.00000 0.00000 0.00000 69 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 70 3PZ 0.00006 0.00024 0.00000 0.00000 0.00000 71 7 O 1S 0.00000 0.00001 0.00000 0.00000 0.00000 72 2S -0.00004 -0.00026 0.00000 0.00000 0.00000 73 2PX 0.00001 0.00070 0.00000 0.00000 0.00000 74 2PY -0.00003 -0.00096 0.00000 0.00000 0.00000 75 2PZ -0.00027 -0.00771 0.00000 0.00001 0.00000 76 3S -0.00161 -0.00278 0.00001 -0.00001 -0.00001 77 3PX 0.00049 0.00343 0.00000 -0.00001 0.00002 78 3PY -0.00042 -0.00323 0.00002 0.00003 0.00006 79 3PZ -0.00655 -0.03078 0.00003 0.00017 -0.00001 80 4XX -0.00001 -0.00031 0.00000 0.00000 0.00000 81 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 82 4ZZ 0.00007 0.00062 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 84 4XZ 0.00002 0.00008 0.00000 0.00000 0.00000 85 4YZ 0.00002 -0.00016 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 87 2S -0.00001 -0.00050 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 92 2S -0.00001 -0.00050 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00072 0.00000 0.00000 0.00000 99 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S -0.00011 -0.00162 0.00000 0.00000 0.00000 102 3PX -0.00036 0.00293 0.00005 0.00000 0.00000 103 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 104 3PZ -0.00001 -0.00007 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 -0.00005 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00072 0.00000 0.00000 0.00000 114 2PY 0.00000 -0.00003 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S -0.00011 -0.00162 0.00000 0.00000 0.00000 117 3PX -0.00036 0.00293 0.00005 0.00000 0.00000 118 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 119 3PZ -0.00001 -0.00007 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00003 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 130 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 131 3S 0.00007 0.00185 0.00000 0.00000 0.00000 132 3PX -0.00001 0.00018 0.00000 0.00000 0.00000 133 3PY 0.00006 0.00094 0.00000 0.00000 0.00000 134 3PZ -0.00003 -0.00050 0.00000 0.00000 0.00000 135 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 147 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 -0.00002 0.00000 0.00000 0.00000 162 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00003 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00007 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 175 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 176 3S 0.00007 0.00185 0.00000 0.00000 0.00000 177 3PX -0.00001 0.00018 0.00000 0.00000 0.00000 178 3PY 0.00006 0.00094 0.00000 0.00000 0.00000 179 3PZ -0.00003 -0.00050 0.00000 0.00000 0.00000 180 4XX 0.00000 -0.00001 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00009 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 192 2S 0.00001 0.00030 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 197 2S 0.00001 0.00030 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00009 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 6 H 1S 0.22845 67 2S 0.12436 0.18288 68 3PX 0.00000 0.00000 0.00046 69 3PY 0.00000 0.00000 0.00000 0.00006 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 71 7 O 1S 0.00000 0.00008 0.00000 0.00000 0.00000 72 2S -0.00007 -0.00144 0.00000 0.00000 0.00000 73 2PX -0.00021 -0.00446 0.00000 0.00001 0.00000 74 2PY -0.00004 -0.00120 0.00000 0.00000 0.00000 75 2PZ 0.00002 0.00066 0.00000 0.00000 0.00000 76 3S -0.00206 -0.00489 -0.00001 0.00001 0.00001 77 3PX -0.00424 -0.01634 0.00002 0.00012 0.00001 78 3PY -0.00038 -0.00332 0.00009 0.00004 0.00001 79 3PZ 0.00056 0.00297 0.00001 -0.00001 -0.00001 80 4XX 0.00012 0.00097 0.00000 0.00000 0.00000 81 4YY 0.00000 -0.00031 0.00000 0.00000 0.00000 82 4ZZ -0.00001 -0.00024 0.00000 0.00000 0.00000 83 4XY 0.00005 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00023 0.00000 0.00000 0.00000 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00023 0.00000 0.00000 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00003 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00003 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00028 0.00000 0.00000 0.00000 118 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 119 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00000 -0.00021 0.00000 0.00000 0.00000 132 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 133 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 134 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00000 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 -0.00021 0.00000 0.00000 0.00000 177 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 178 3PY 0.00000 -0.00008 0.00000 0.00000 0.00000 179 3PZ 0.00000 -0.00001 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 7 O 1S 2.07586 72 2S -0.04130 0.49615 73 2PX 0.00000 0.00000 0.59318 74 2PY 0.00000 0.00000 0.00000 0.66287 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.77329 76 3S -0.04204 0.45994 0.00000 0.00000 0.00000 77 3PX 0.00000 0.00000 0.17930 0.00000 0.00000 78 3PY 0.00000 0.00000 0.00000 0.21540 0.00000 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.26457 80 4XX -0.00055 -0.00045 0.00000 0.00000 0.00000 81 4YY -0.00041 -0.00498 0.00000 0.00000 0.00000 82 4ZZ -0.00041 -0.00523 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S 0.00000 -0.00007 0.00000 0.00000 -0.00024 87 2S 0.00013 -0.00201 0.00018 -0.00001 -0.00544 88 3PX 0.00000 0.00000 0.00001 0.00000 0.00001 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00003 0.00007 0.00014 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00001 0.00000 0.00000 -0.00002 102 3PX 0.00000 0.00000 -0.00001 -0.00001 -0.00002 103 3PY 0.00000 0.00000 -0.00002 -0.00002 -0.00001 104 3PZ 0.00000 0.00002 0.00002 0.00000 -0.00001 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 -0.00007 0.00020 0.00002 0.00034 117 3PX 0.00000 -0.00004 -0.00004 -0.00003 0.00018 118 3PY 0.00000 -0.00001 -0.00005 0.00002 -0.00003 119 3PZ 0.00001 -0.00013 0.00023 0.00003 0.00031 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 128 2PX 0.00000 -0.00003 -0.00020 0.00000 -0.00002 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 131 3S -0.00001 0.00030 -0.00307 -0.00006 -0.00088 132 3PX -0.00003 0.00037 -0.00284 0.00012 -0.00024 133 3PY -0.00001 0.00010 -0.00024 -0.00032 -0.00007 134 3PZ 0.00001 -0.00008 -0.00032 -0.00003 0.00064 135 4XX 0.00000 0.00000 0.00002 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00003 0.00000 0.00000 147 3PX 0.00000 0.00001 0.00008 -0.00001 -0.00001 148 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00000 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00000 -0.00002 -0.00001 0.00000 0.00000 177 3PX 0.00000 0.00000 0.00002 0.00005 0.00000 178 3PY 0.00000 -0.00001 -0.00005 0.00002 -0.00001 179 3PZ 0.00000 0.00000 0.00001 0.00001 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 0.00014 -0.00026 0.00019 -0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00001 0.00000 -0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 3S 0.78415 77 3PX 0.00000 0.22554 78 3PY 0.00000 0.00000 0.28141 79 3PZ 0.00000 0.00000 0.00000 0.36599 80 4XX -0.00149 0.00000 0.00000 0.00000 0.00112 81 4YY -0.01313 0.00000 0.00000 0.00000 -0.00011 82 4ZZ -0.00751 0.00000 0.00000 0.00000 0.00000 83 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 8 H 1S -0.00253 0.00088 -0.00001 -0.00494 0.00002 87 2S -0.01083 0.00419 0.00001 -0.02101 0.00001 88 3PX 0.00004 0.00008 0.00000 0.00009 0.00000 89 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 90 3PZ -0.00004 0.00009 0.00000 0.00003 0.00000 91 9 H 1S 0.00002 0.00002 0.00004 0.00000 0.00000 92 2S 0.00042 0.00047 0.00124 -0.00014 0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX -0.00001 0.00000 -0.00002 0.00001 0.00000 99 2PY -0.00001 -0.00001 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 101 3S 0.00005 -0.00009 0.00007 -0.00017 0.00000 102 3PX -0.00012 -0.00001 -0.00031 0.00000 -0.00001 103 3PY -0.00007 -0.00019 -0.00013 -0.00007 0.00000 104 3PZ 0.00012 0.00008 0.00004 -0.00003 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S -0.00003 -0.00011 -0.00001 -0.00006 0.00000 113 2PX -0.00011 -0.00018 -0.00003 -0.00009 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ -0.00011 -0.00017 -0.00002 0.00002 0.00000 116 3S -0.00072 0.00181 0.00011 0.00261 0.00001 117 3PX -0.00072 -0.00004 -0.00035 0.00121 0.00000 118 3PY -0.00001 -0.00020 0.00015 -0.00015 -0.00001 119 3PZ -0.00118 0.00140 0.00008 0.00138 0.00001 120 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ -0.00001 -0.00001 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00001 0.00005 0.00000 0.00001 0.00000 127 2S -0.00043 -0.00152 -0.00004 -0.00023 0.00001 128 2PX -0.00213 -0.00539 -0.00005 -0.00075 0.00009 129 2PY 0.00001 -0.00004 -0.00005 -0.00002 0.00000 130 2PZ 0.00006 -0.00016 -0.00001 0.00031 0.00001 131 3S -0.00020 -0.01720 -0.00030 -0.00466 -0.00007 132 3PX -0.00058 -0.01025 0.00040 -0.00117 0.00036 133 3PY 0.00037 -0.00095 -0.00145 -0.00027 0.00000 134 3PZ -0.00040 -0.00110 -0.00010 0.00392 0.00001 135 4XX 0.00006 0.00062 -0.00001 0.00004 0.00001 136 4YY 0.00001 -0.00004 0.00000 0.00000 0.00000 137 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 138 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 139 4XZ -0.00002 -0.00003 0.00000 0.00002 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00001 0.00000 0.00000 0.00000 143 2PX 0.00001 0.00005 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00016 0.00057 -0.00004 -0.00005 0.00000 147 3PX 0.00052 0.00131 -0.00007 -0.00011 -0.00001 148 3PY 0.00003 0.00006 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00008 0.00000 0.00014 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00004 0.00003 0.00000 0.00000 162 3PX 0.00000 0.00004 0.00007 0.00000 0.00000 163 3PY 0.00000 0.00003 0.00002 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00001 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00002 0.00002 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S -0.00035 0.00008 0.00000 -0.00005 0.00000 177 3PX -0.00007 0.00022 0.00042 0.00000 0.00000 178 3PY -0.00010 -0.00027 0.00017 -0.00013 -0.00001 179 3PZ -0.00008 0.00003 0.00007 0.00013 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 16 H 1S -0.00004 -0.00018 -0.00003 0.00000 0.00000 187 2S 0.00113 -0.00171 0.00111 0.00004 -0.00005 188 3PX -0.00001 -0.00001 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00015 0.00016 -0.00001 -0.00013 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S -0.00001 0.00000 -0.00001 -0.00001 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00001 -0.00004 -0.00004 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S -0.00001 -0.00005 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00001 0.00010 0.00000 -0.00003 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 4YY 0.00273 82 4ZZ -0.00004 0.00072 83 4XY 0.00000 0.00000 0.00150 84 4XZ 0.00000 0.00000 0.00000 0.00053 85 4YZ 0.00000 0.00000 0.00000 0.00000 0.00134 86 8 H 1S 0.00000 0.00007 0.00000 0.00009 0.00000 87 2S -0.00001 0.00059 0.00000 0.00015 0.00001 88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00002 -0.00001 0.00000 -0.00001 -0.00001 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00000 0.00001 0.00000 0.00001 0.00001 117 3PX -0.00003 0.00004 0.00000 0.00004 0.00000 118 3PY 0.00000 0.00001 0.00001 0.00000 0.00000 119 3PZ 0.00001 0.00003 0.00000 0.00001 0.00001 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00000 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00000 0.00001 0.00001 0.00000 129 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 3S 0.00011 -0.00002 0.00002 -0.00001 0.00000 132 3PX -0.00012 -0.00005 0.00003 0.00003 0.00000 133 3PY 0.00000 0.00000 -0.00007 0.00000 -0.00001 134 3PZ 0.00003 -0.00001 0.00000 0.00001 0.00000 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00000 0.00000 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00001 0.00000 0.00000 0.00000 178 3PY 0.00000 0.00001 -0.00001 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 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00000 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00000 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 8 H 1S 0.22559 87 2S 0.12437 0.18324 88 3PX 0.00000 0.00000 0.00009 89 3PY 0.00000 0.00000 0.00000 0.00019 90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 91 9 H 1S -0.00002 -0.00109 0.00000 0.00000 0.00000 92 2S -0.00109 -0.00427 0.00000 -0.00003 0.00000 93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 94 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 3S 0.00001 0.00016 0.00000 0.00000 0.00000 102 3PX 0.00001 0.00027 0.00000 0.00000 0.00000 103 3PY 0.00001 0.00020 0.00000 0.00000 0.00000 104 3PZ 0.00001 0.00023 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00010 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 116 3S 0.00008 0.00136 0.00000 0.00000 0.00000 117 3PX 0.00001 0.00042 0.00000 0.00000 0.00000 118 3PY 0.00003 0.00031 0.00000 0.00000 0.00000 119 3PZ 0.00022 0.00296 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00021 0.00000 0.00000 0.00000 127 2S -0.00016 -0.00302 0.00000 0.00000 0.00000 128 2PX -0.00017 -0.00255 0.00001 0.00000 0.00002 129 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 130 2PZ -0.00046 -0.00757 0.00002 0.00000 0.00003 131 3S -0.00504 -0.02134 0.00003 0.00001 -0.00003 132 3PX -0.00177 -0.00519 0.00001 0.00000 0.00003 133 3PY -0.00020 -0.00051 0.00000 -0.00002 0.00000 134 3PZ -0.00300 -0.01348 0.00008 0.00001 0.00009 135 4XX 0.00000 -0.00016 0.00000 0.00000 0.00000 136 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 137 4ZZ 0.00007 0.00078 0.00000 0.00000 0.00000 138 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 139 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00021 0.00000 0.00000 0.00000 143 2PX -0.00001 -0.00027 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00014 0.00000 0.00000 0.00000 146 3S -0.00022 0.00024 0.00000 0.00000 -0.00001 147 3PX -0.00006 0.00121 -0.00001 0.00000 -0.00001 148 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 149 3PZ -0.00048 -0.00133 0.00001 0.00000 0.00000 150 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00004 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 159 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 161 3S 0.00004 0.00074 0.00000 0.00000 0.00000 162 3PX 0.00005 0.00041 0.00000 0.00000 0.00000 163 3PY -0.00002 -0.00043 0.00000 0.00000 0.00000 164 3PZ -0.00002 -0.00014 0.00000 0.00000 0.00000 165 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 0.00009 0.00000 0.00000 0.00000 173 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 174 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00018 0.00000 0.00000 0.00000 176 3S 0.00007 0.00068 0.00000 0.00000 0.00000 177 3PX 0.00010 0.00079 0.00000 0.00000 0.00000 178 3PY -0.00008 -0.00045 0.00000 0.00000 0.00000 179 3PZ 0.00009 0.00103 0.00000 -0.00001 0.00000 180 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 181 4YY 0.00000 -0.00002 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 16 H 1S -0.00001 -0.00059 0.00000 0.00000 0.00000 187 2S -0.00064 -0.00308 -0.00001 -0.00001 -0.00003 188 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 189 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 190 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00002 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00002 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 212 2S -0.00001 -0.00041 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 -0.00022 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00049 0.00000 0.00000 0.00000 222 2S 0.00058 0.00541 0.00001 0.00000 0.00000 223 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 9 H 1S 0.22559 92 2S 0.12437 0.18324 93 3PX 0.00000 0.00000 0.00009 94 3PY 0.00000 0.00000 0.00000 0.00019 95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00043 96 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00010 0.00000 0.00000 0.00000 98 2PX 0.00000 0.00003 0.00000 0.00000 0.00000 99 2PY 0.00000 0.00002 0.00000 0.00000 0.00000 100 2PZ 0.00000 0.00041 0.00000 0.00000 0.00000 101 3S 0.00008 0.00136 0.00000 0.00000 0.00000 102 3PX 0.00001 0.00042 0.00000 0.00000 0.00000 103 3PY 0.00003 0.00031 0.00000 0.00000 0.00000 104 3PZ 0.00022 0.00296 0.00000 0.00000 0.00000 105 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 107 4ZZ 0.00000 -0.00001 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00002 0.00000 0.00000 0.00000 114 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 3S 0.00001 0.00016 0.00000 0.00000 0.00000 117 3PX 0.00001 0.00027 0.00000 0.00000 0.00000 118 3PY 0.00001 0.00020 0.00000 0.00000 0.00000 119 3PZ 0.00001 0.00023 0.00000 0.00000 0.00000 120 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 121 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 122 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 0.00009 0.00000 0.00000 0.00000 128 2PX 0.00000 0.00008 0.00000 0.00000 0.00000 129 2PY 0.00000 0.00016 0.00000 0.00000 0.00000 130 2PZ 0.00000 0.00018 0.00000 0.00000 0.00000 131 3S 0.00007 0.00068 0.00000 0.00000 0.00000 132 3PX 0.00010 0.00079 0.00000 0.00000 0.00000 133 3PY -0.00008 -0.00045 0.00000 0.00000 0.00000 134 3PZ 0.00009 0.00103 0.00000 -0.00001 0.00000 135 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 136 4YY 0.00000 -0.00002 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00004 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00004 0.00000 0.00000 0.00000 144 2PY 0.00000 -0.00005 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 146 3S 0.00004 0.00074 0.00000 0.00000 0.00000 147 3PX 0.00005 0.00041 0.00000 0.00000 0.00000 148 3PY -0.00002 -0.00043 0.00000 0.00000 0.00000 149 3PZ -0.00002 -0.00014 0.00000 0.00000 0.00000 150 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00021 0.00000 0.00000 0.00000 158 2PX -0.00001 -0.00027 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00004 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00014 0.00000 0.00000 0.00000 161 3S -0.00022 0.00024 0.00000 0.00000 -0.00001 162 3PX -0.00006 0.00121 -0.00001 0.00000 -0.00001 163 3PY -0.00006 0.00003 0.00000 0.00000 0.00000 164 3PZ -0.00048 -0.00133 0.00001 0.00000 0.00000 165 4XX 0.00000 -0.00009 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00007 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00021 0.00000 0.00000 0.00000 172 2S -0.00016 -0.00302 0.00000 0.00000 0.00000 173 2PX -0.00017 -0.00255 0.00001 0.00000 0.00002 174 2PY 0.00000 -0.00002 0.00000 0.00000 0.00000 175 2PZ -0.00046 -0.00757 0.00002 0.00000 0.00003 176 3S -0.00504 -0.02134 0.00003 0.00001 -0.00003 177 3PX -0.00177 -0.00519 0.00001 0.00000 0.00003 178 3PY -0.00020 -0.00051 0.00000 -0.00002 0.00000 179 3PZ -0.00300 -0.01347 0.00008 0.00001 0.00009 180 4XX 0.00000 -0.00016 0.00000 0.00000 0.00000 181 4YY 0.00000 -0.00015 0.00000 0.00000 0.00000 182 4ZZ 0.00007 0.00078 0.00000 0.00000 0.00000 183 4XY 0.00000 -0.00001 0.00000 0.00000 0.00000 184 4XZ 0.00003 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 -0.00002 0.00000 0.00000 0.00000 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00019 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00002 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S -0.00001 -0.00059 0.00000 0.00000 0.00000 202 2S -0.00064 -0.00308 -0.00001 -0.00001 -0.00003 203 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 204 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 205 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 -0.00022 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00049 0.00000 0.00000 0.00000 212 2S 0.00058 0.00541 0.00001 0.00000 0.00000 213 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00002 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 222 2S -0.00001 -0.00041 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10 C 1S 2.05451 97 2S -0.01390 0.32666 98 2PX 0.00000 0.00000 0.33818 99 2PY 0.00000 0.00000 0.00000 0.42533 100 2PZ 0.00000 0.00000 0.00000 0.00000 0.39951 101 3S -0.03120 0.21235 0.00000 0.00000 0.00000 102 3PX 0.00000 0.00000 0.13195 0.00000 0.00000 103 3PY 0.00000 0.00000 0.00000 0.07472 0.00000 104 3PZ 0.00000 0.00000 0.00000 0.00000 0.07108 105 4XX -0.00085 -0.01136 0.00000 0.00000 0.00000 106 4YY -0.00126 -0.00288 0.00000 0.00000 0.00000 107 4ZZ -0.00125 -0.00311 0.00000 0.00000 0.00000 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S 0.00000 -0.00077 0.00000 -0.00376 0.00000 112 2S -0.00077 0.01338 0.00000 0.04906 0.00000 113 2PX 0.00000 0.00000 0.03742 0.00000 0.00000 114 2PY -0.00376 0.04906 0.00000 0.10594 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00324 116 3S -0.00003 0.00925 0.00000 0.03410 0.00000 117 3PX 0.00000 0.00000 0.05401 0.00000 0.00000 118 3PY -0.00149 0.02313 0.00000 0.01489 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.00664 120 4XX 0.00000 -0.00048 0.00000 -0.00102 0.00000 121 4YY -0.00034 0.00382 0.00000 0.00192 0.00000 122 4ZZ 0.00000 -0.00082 0.00000 -0.00206 0.00000 123 4XY 0.00000 0.00000 0.00286 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00276 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00000 -0.00009 0.00000 -0.00027 -0.00009 128 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 129 2PY 0.00000 -0.00024 0.00000 -0.00050 -0.00008 130 2PZ 0.00000 -0.00020 0.00000 -0.00041 -0.00012 131 3S 0.00006 -0.00108 0.00000 -0.00190 -0.00133 132 3PX 0.00000 -0.00001 -0.00074 -0.00003 -0.00001 133 3PY 0.00012 -0.00175 -0.00002 -0.00014 0.00002 134 3PZ 0.00012 -0.00185 -0.00003 -0.00376 -0.00079 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00003 0.00000 0.00009 0.00002 137 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 140 4YZ 0.00000 0.00002 0.00000 0.00010 0.00001 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 143 2PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 144 2PY 0.00000 0.00000 0.00001 0.00000 -0.00002 145 2PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 146 3S 0.00001 -0.00026 -0.00103 -0.00011 -0.00042 147 3PX 0.00001 -0.00011 -0.00025 -0.00029 -0.00003 148 3PY 0.00001 -0.00023 0.00052 0.00004 -0.00060 149 3PZ 0.00000 -0.00009 -0.00044 -0.00001 -0.00019 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 158 2PX 0.00000 -0.00006 0.00001 0.00000 -0.00022 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00030 161 3S 0.00007 -0.00096 -0.00206 -0.00002 -0.00165 162 3PX 0.00007 -0.00099 -0.00004 0.00002 -0.00252 163 3PY 0.00000 0.00004 0.00010 -0.00001 0.00009 164 3PZ 0.00015 -0.00181 0.00052 -0.00007 -0.00102 165 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00001 0.00002 0.00000 0.00005 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 -0.00021 -0.00001 -0.00024 -0.00109 172 2S -0.00017 0.00501 0.00013 0.00484 0.02099 173 2PX -0.00001 0.00015 0.00347 0.00010 0.00045 174 2PY -0.00025 0.00465 0.00008 -0.00069 0.01453 175 2PZ -0.00122 0.02425 0.00045 0.01760 0.05358 176 3S -0.00051 0.00734 -0.00004 0.00460 0.02741 177 3PX -0.00001 0.00010 0.00437 0.00007 0.00015 178 3PY -0.00059 0.00561 -0.00006 -0.00189 0.00842 179 3PZ -0.00141 0.01630 0.00021 0.01118 0.01548 180 4XX 0.00000 -0.00033 0.00001 -0.00010 -0.00068 181 4YY 0.00001 -0.00025 0.00000 -0.00010 -0.00042 182 4ZZ -0.00010 0.00207 0.00005 0.00143 0.00077 183 4XY 0.00000 0.00001 0.00021 0.00000 0.00002 184 4XZ 0.00000 0.00003 0.00110 0.00002 0.00005 185 4YZ -0.00006 0.00104 0.00002 0.00001 0.00195 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00013 0.00000 0.00046 0.00004 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 -0.00020 0.00000 -0.00061 -0.00014 192 2S 0.00021 -0.00282 -0.00001 -0.00788 -0.00247 193 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 194 3PY 0.00000 0.00001 0.00000 0.00008 0.00001 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00214 0.03330 0.00038 0.03106 0.06596 197 2S -0.00202 0.01963 0.00025 0.01980 0.04421 198 3PX 0.00000 0.00001 0.00127 0.00001 0.00003 199 3PY -0.00009 0.00099 0.00001 -0.00002 0.00174 200 3PZ -0.00020 0.00214 0.00003 0.00170 0.00083 201 19 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 202 2S 0.00012 -0.00194 -0.00002 -0.00507 -0.00226 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00001 0.00001 205 3PZ 0.00000 0.00001 0.00000 0.00003 0.00002 206 20 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 207 2S 0.00001 -0.00025 0.00003 0.00001 -0.00042 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00012 0.00011 0.00002 0.00036 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00001 0.00014 -0.00005 0.00003 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 0.26037 102 3PX 0.00000 0.16160 103 3PY 0.00000 0.00000 0.05254 104 3PZ 0.00000 0.00000 0.00000 0.04741 105 4XX -0.00737 0.00000 0.00000 0.00000 0.00092 106 4YY -0.00291 0.00000 0.00000 0.00000 0.00008 107 4ZZ -0.00120 0.00000 0.00000 0.00000 0.00011 108 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 11 C 1S -0.00003 0.00000 -0.00149 0.00000 0.00000 112 2S 0.00925 0.00000 0.02313 0.00000 -0.00048 113 2PX 0.00000 0.05401 0.00000 0.00000 0.00000 114 2PY 0.03410 0.00000 0.01489 0.00000 -0.00102 115 2PZ 0.00000 0.00000 0.00000 0.00664 0.00000 116 3S -0.01265 0.00000 0.01222 0.00000 -0.00079 117 3PX 0.00000 0.09016 0.00000 0.00000 0.00000 118 3PY 0.01222 0.00000 0.00076 0.00000 -0.00067 119 3PZ 0.00000 0.00000 0.00000 0.00867 0.00000 120 4XX -0.00079 0.00000 -0.00067 0.00000 0.00003 121 4YY 0.00388 0.00000 0.00075 0.00000 -0.00007 122 4ZZ -0.00206 0.00000 -0.00215 0.00000 0.00001 123 4XY 0.00000 0.00172 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00063 0.00000 126 12 C 1S -0.00004 0.00000 0.00007 -0.00009 0.00000 127 2S -0.00091 -0.00001 -0.00217 -0.00038 0.00000 128 2PX 0.00005 -0.00138 0.00002 0.00002 0.00000 129 2PY -0.00503 -0.00001 -0.00461 -0.00035 0.00000 130 2PZ 0.00005 0.00000 0.00069 0.00050 0.00000 131 3S -0.00142 -0.00001 -0.00360 -0.00155 0.00001 132 3PX 0.00009 -0.00294 0.00001 0.00004 0.00000 133 3PY -0.00860 -0.00003 -0.00204 -0.00042 0.00000 134 3PZ -0.00080 -0.00005 -0.00103 0.00004 0.00000 135 4XX -0.00005 0.00000 -0.00018 -0.00001 0.00000 136 4YY 0.00034 0.00000 0.00048 0.00002 0.00000 137 4ZZ -0.00010 0.00001 -0.00010 0.00002 0.00000 138 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 140 4YZ 0.00011 0.00000 0.00015 0.00004 0.00000 141 13 C 1S 0.00000 0.00004 0.00000 0.00000 0.00000 142 2S -0.00026 -0.00080 -0.00015 -0.00015 0.00000 143 2PX -0.00064 -0.00038 -0.00036 -0.00061 0.00000 144 2PY -0.00028 0.00020 0.00005 -0.00049 0.00000 145 2PZ -0.00040 -0.00115 -0.00066 -0.00001 0.00000 146 3S -0.00289 -0.00529 -0.00115 -0.00114 0.00002 147 3PX -0.00222 -0.00034 -0.00109 -0.00114 0.00001 148 3PY -0.00145 0.00189 -0.00003 -0.00149 0.00001 149 3PZ -0.00113 -0.00171 -0.00101 -0.00020 0.00001 150 4XX -0.00002 -0.00002 -0.00005 0.00000 0.00000 151 4YY 0.00001 -0.00004 0.00002 -0.00002 0.00000 152 4ZZ 0.00003 0.00012 0.00002 0.00004 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 154 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 155 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 156 14 C 1S 0.00006 0.00010 0.00000 0.00015 0.00000 157 2S -0.00068 -0.00172 -0.00005 -0.00155 0.00000 158 2PX 0.00007 -0.00028 -0.00009 -0.00027 0.00000 159 2PY -0.00001 0.00003 0.00007 -0.00004 0.00000 160 2PZ -0.00155 -0.00106 -0.00021 -0.00199 0.00001 161 3S 0.00075 -0.00888 -0.00024 -0.00210 0.00008 162 3PX 0.00097 -0.00024 -0.00013 -0.00071 0.00002 163 3PY 0.00010 0.00028 0.00047 0.00002 0.00000 164 3PZ -0.00215 -0.00024 -0.00031 -0.00121 0.00013 165 4XX -0.00006 -0.00005 -0.00001 -0.00014 0.00000 166 4YY -0.00006 -0.00009 0.00000 -0.00008 0.00000 167 4ZZ 0.00025 0.00031 0.00002 0.00037 0.00000 168 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 169 4XZ 0.00006 0.00004 0.00000 0.00012 0.00000 170 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 171 15 C 1S 0.00100 0.00000 -0.00030 0.00039 0.00000 172 2S 0.00010 0.00013 0.00234 0.00907 -0.00015 173 2PX -0.00012 0.00214 0.00013 -0.00005 0.00000 174 2PY 0.00849 0.00005 0.00062 0.00636 -0.00008 175 2PZ 0.02208 0.00012 0.01240 0.01292 -0.00043 176 3S -0.02234 0.00008 0.00264 0.00419 -0.00046 177 3PX -0.00021 0.00349 0.00011 -0.00009 -0.00001 178 3PY 0.00340 -0.00003 -0.00077 0.00211 -0.00018 179 3PZ 0.01598 -0.00004 0.00897 0.00236 -0.00037 180 4XX -0.00049 -0.00002 -0.00047 -0.00074 0.00001 181 4YY -0.00119 0.00000 -0.00023 -0.00062 0.00000 182 4ZZ 0.00318 0.00005 0.00089 0.00078 -0.00004 183 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 184 4XZ 0.00001 0.00109 0.00000 0.00001 0.00000 185 4YZ 0.00047 0.00000 -0.00005 0.00020 -0.00002 186 16 H 1S 0.00017 0.00000 0.00036 0.00000 0.00000 187 2S 0.00186 0.00000 0.00347 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S -0.00329 0.00001 -0.00366 -0.00015 0.00000 192 2S -0.01087 0.00001 -0.01327 -0.00192 0.00010 193 3PX 0.00000 0.00019 0.00000 0.00000 0.00000 194 3PY 0.00004 0.00000 0.00015 0.00005 0.00000 195 3PZ -0.00004 0.00000 -0.00002 0.00000 0.00000 196 18 H 1S 0.04292 0.00012 0.01188 0.02691 -0.00072 197 2S 0.03565 0.00012 0.00936 0.02736 -0.00087 198 3PX 0.00001 0.00118 0.00000 0.00001 0.00000 199 3PY 0.00048 0.00000 0.00010 0.00028 -0.00002 200 3PZ 0.00108 0.00001 0.00030 -0.00004 -0.00004 201 19 H 1S -0.00414 -0.00001 0.00040 -0.00209 0.00000 202 2S -0.01488 -0.00006 -0.00110 -0.00561 0.00003 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY -0.00007 0.00000 0.00005 -0.00001 0.00000 205 3PZ 0.00006 0.00000 0.00013 0.00004 0.00000 206 20 H 1S -0.00030 -0.00047 -0.00004 -0.00038 0.00000 207 2S -0.00198 0.00097 -0.00008 -0.00189 0.00002 208 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 211 21 H 1S 0.00005 0.00002 0.00003 0.00014 0.00000 212 2S 0.00100 0.00086 0.00034 0.00203 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00006 -0.00003 -0.00002 0.00008 0.00000 217 2S 0.00074 0.00105 -0.00032 0.00053 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00001 0.00002 0.00001 0.00000 0.00000 222 2S 0.00017 0.00052 0.00025 0.00004 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4YY 0.00099 107 4ZZ -0.00018 0.00121 108 4XY 0.00000 0.00000 0.00073 109 4XZ 0.00000 0.00000 0.00000 0.00030 110 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 111 11 C 1S -0.00034 0.00000 0.00000 0.00000 0.00000 112 2S 0.00382 -0.00082 0.00000 0.00000 0.00000 113 2PX 0.00000 0.00000 0.00286 0.00000 0.00000 114 2PY 0.00192 -0.00206 0.00000 0.00000 0.00000 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.00276 116 3S 0.00388 -0.00206 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00000 0.00172 0.00000 0.00000 118 3PY 0.00075 -0.00215 0.00000 0.00000 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 120 4XX -0.00007 0.00001 0.00000 0.00000 0.00000 121 4YY -0.00011 -0.00003 0.00000 0.00000 0.00000 122 4ZZ -0.00003 0.00005 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00019 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00035 126 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 127 2S 0.00001 0.00000 0.00000 0.00000 0.00003 128 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 129 2PY 0.00004 0.00000 0.00000 0.00000 0.00008 130 2PZ 0.00004 0.00001 0.00000 0.00000 0.00009 131 3S 0.00005 0.00004 0.00000 0.00000 0.00021 132 3PX 0.00000 0.00000 0.00003 -0.00002 0.00000 133 3PY 0.00011 0.00010 0.00000 0.00000 0.00021 134 3PZ 0.00008 0.00008 0.00000 0.00000 0.00015 135 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 136 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 137 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 146 3S 0.00003 -0.00003 -0.00002 0.00000 -0.00001 147 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 148 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 149 3PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00001 0.00000 158 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 161 3S -0.00006 0.00003 0.00001 0.00009 0.00000 162 3PX -0.00005 0.00015 0.00000 0.00009 -0.00001 163 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 164 3PZ -0.00006 0.00001 0.00000 0.00014 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00001 -0.00008 0.00000 0.00000 -0.00006 172 2S -0.00025 0.00179 0.00001 0.00002 0.00097 173 2PX 0.00000 0.00005 0.00022 0.00101 0.00002 174 2PY -0.00011 0.00154 0.00000 0.00002 0.00001 175 2PZ -0.00069 0.00030 0.00002 0.00003 0.00194 176 3S -0.00053 0.00275 0.00000 0.00000 0.00058 177 3PX 0.00000 0.00002 0.00013 0.00052 0.00000 178 3PY -0.00043 0.00088 0.00000 0.00000 0.00007 179 3PZ -0.00092 0.00028 0.00001 0.00001 0.00027 180 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 181 4YY 0.00002 -0.00013 0.00000 0.00000 0.00000 182 4ZZ -0.00008 0.00005 0.00000 0.00000 -0.00002 183 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XZ 0.00000 0.00000 -0.00006 -0.00004 0.00000 185 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00003 0.00001 0.00000 0.00000 0.00008 192 2S -0.00012 0.00028 0.00000 0.00000 0.00038 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00102 0.00102 0.00001 0.00002 0.00292 197 2S -0.00131 0.00152 0.00000 0.00000 0.00074 198 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 199 3PY 0.00000 -0.00008 0.00000 0.00000 0.00001 200 3PZ -0.00007 0.00003 0.00000 0.00000 0.00006 201 19 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 202 2S 0.00073 -0.00051 0.00000 0.00000 0.00017 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S -0.00001 0.00000 -0.00001 -0.00003 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00001 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 11 C 1S 2.05451 112 2S -0.01390 0.32666 113 2PX 0.00000 0.00000 0.33819 114 2PY 0.00000 0.00000 0.00000 0.42533 115 2PZ 0.00000 0.00000 0.00000 0.00000 0.39951 116 3S -0.03120 0.21235 0.00000 0.00000 0.00000 117 3PX 0.00000 0.00000 0.13195 0.00000 0.00000 118 3PY 0.00000 0.00000 0.00000 0.07472 0.00000 119 3PZ 0.00000 0.00000 0.00000 0.00000 0.07108 120 4XX -0.00085 -0.01136 0.00000 0.00000 0.00000 121 4YY -0.00126 -0.00288 0.00000 0.00000 0.00000 122 4ZZ -0.00125 -0.00311 0.00000 0.00000 0.00000 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00000 -0.00021 -0.00001 -0.00024 -0.00109 127 2S -0.00017 0.00501 0.00013 0.00485 0.02099 128 2PX -0.00001 0.00015 0.00347 0.00010 0.00045 129 2PY -0.00025 0.00465 0.00008 -0.00069 0.01454 130 2PZ -0.00122 0.02425 0.00045 0.01760 0.05358 131 3S -0.00051 0.00734 -0.00004 0.00460 0.02741 132 3PX -0.00001 0.00010 0.00437 0.00007 0.00015 133 3PY -0.00059 0.00561 -0.00006 -0.00189 0.00842 134 3PZ -0.00141 0.01630 0.00021 0.01118 0.01548 135 4XX 0.00000 -0.00033 0.00001 -0.00010 -0.00068 136 4YY 0.00001 -0.00025 0.00000 -0.00010 -0.00042 137 4ZZ -0.00010 0.00207 0.00005 0.00143 0.00077 138 4XY 0.00000 0.00001 0.00021 0.00000 0.00002 139 4XZ 0.00000 0.00003 0.00110 0.00002 0.00005 140 4YZ -0.00006 0.00104 0.00002 0.00001 0.00195 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 -0.00004 -0.00009 0.00000 -0.00013 143 2PX 0.00000 -0.00006 0.00001 0.00000 -0.00022 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 -0.00016 -0.00006 -0.00001 -0.00030 146 3S 0.00007 -0.00096 -0.00206 -0.00002 -0.00165 147 3PX 0.00007 -0.00099 -0.00004 0.00002 -0.00252 148 3PY 0.00000 0.00004 0.00010 -0.00001 0.00009 149 3PZ 0.00015 -0.00181 0.00052 -0.00007 -0.00102 150 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00002 0.00003 0.00000 0.00006 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00001 0.00002 0.00000 0.00005 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00002 0.00000 0.00000 158 2PX 0.00000 0.00000 -0.00002 -0.00001 0.00000 159 2PY 0.00000 0.00000 0.00001 0.00000 -0.00002 160 2PZ 0.00000 0.00000 -0.00004 -0.00001 0.00000 161 3S 0.00001 -0.00026 -0.00103 -0.00011 -0.00042 162 3PX 0.00001 -0.00011 -0.00025 -0.00029 -0.00003 163 3PY 0.00001 -0.00023 0.00052 0.00004 -0.00060 164 3PZ 0.00000 -0.00009 -0.00044 -0.00001 -0.00019 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00009 0.00000 -0.00027 -0.00009 173 2PX 0.00000 0.00000 -0.00008 0.00000 0.00000 174 2PY 0.00000 -0.00024 0.00000 -0.00050 -0.00008 175 2PZ 0.00000 -0.00020 0.00000 -0.00041 -0.00012 176 3S 0.00006 -0.00108 0.00000 -0.00190 -0.00133 177 3PX 0.00000 -0.00001 -0.00074 -0.00003 -0.00001 178 3PY 0.00012 -0.00175 -0.00002 -0.00014 0.00002 179 3PZ 0.00012 -0.00185 -0.00003 -0.00376 -0.00079 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00003 0.00000 0.00009 0.00002 182 4ZZ 0.00000 -0.00001 0.00000 -0.00001 0.00000 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 185 4YZ 0.00000 0.00002 0.00000 0.00010 0.00001 186 16 H 1S 0.00000 -0.00012 0.00000 -0.00037 -0.00018 187 2S 0.00012 -0.00194 -0.00002 -0.00507 -0.00226 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00001 0.00001 190 3PZ 0.00000 0.00001 0.00000 0.00003 0.00002 191 17 H 1S -0.00214 0.03330 0.00038 0.03106 0.06597 192 2S -0.00202 0.01963 0.00025 0.01980 0.04422 193 3PX 0.00000 0.00001 0.00127 0.00001 0.00003 194 3PY -0.00009 0.00099 0.00001 -0.00002 0.00174 195 3PZ -0.00020 0.00214 0.00003 0.00170 0.00083 196 18 H 1S 0.00000 -0.00020 0.00000 -0.00061 -0.00014 197 2S 0.00021 -0.00282 -0.00001 -0.00788 -0.00247 198 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 199 3PY 0.00000 0.00001 0.00000 0.00008 0.00001 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00013 0.00000 0.00046 0.00004 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00001 0.00014 -0.00005 0.00003 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00004 0.00000 -0.00001 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00001 217 2S 0.00001 -0.00025 0.00003 0.00001 -0.00042 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00012 0.00011 0.00002 0.00036 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 3S 0.26038 117 3PX 0.00000 0.16161 118 3PY 0.00000 0.00000 0.05254 119 3PZ 0.00000 0.00000 0.00000 0.04741 120 4XX -0.00737 0.00000 0.00000 0.00000 0.00092 121 4YY -0.00291 0.00000 0.00000 0.00000 0.00008 122 4ZZ -0.00120 0.00000 0.00000 0.00000 0.00011 123 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 12 C 1S 0.00100 0.00000 -0.00030 0.00039 0.00000 127 2S 0.00010 0.00013 0.00234 0.00907 -0.00015 128 2PX -0.00012 0.00214 0.00013 -0.00005 0.00000 129 2PY 0.00849 0.00005 0.00062 0.00637 -0.00008 130 2PZ 0.02208 0.00012 0.01240 0.01291 -0.00043 131 3S -0.02234 0.00008 0.00264 0.00419 -0.00046 132 3PX -0.00021 0.00349 0.00011 -0.00009 -0.00001 133 3PY 0.00340 -0.00003 -0.00077 0.00211 -0.00018 134 3PZ 0.01598 -0.00004 0.00897 0.00236 -0.00037 135 4XX -0.00049 -0.00002 -0.00047 -0.00074 0.00001 136 4YY -0.00119 0.00000 -0.00023 -0.00062 0.00000 137 4ZZ 0.00318 0.00005 0.00089 0.00078 -0.00004 138 4XY 0.00000 0.00014 0.00000 0.00000 0.00000 139 4XZ 0.00001 0.00109 0.00000 0.00001 0.00000 140 4YZ 0.00047 0.00000 -0.00005 0.00020 -0.00002 141 13 C 1S 0.00006 0.00010 0.00000 0.00015 0.00000 142 2S -0.00068 -0.00172 -0.00005 -0.00155 0.00000 143 2PX 0.00007 -0.00028 -0.00009 -0.00027 0.00000 144 2PY -0.00001 0.00003 0.00007 -0.00004 0.00000 145 2PZ -0.00155 -0.00106 -0.00021 -0.00198 0.00001 146 3S 0.00075 -0.00887 -0.00024 -0.00210 0.00008 147 3PX 0.00097 -0.00024 -0.00013 -0.00071 0.00002 148 3PY 0.00010 0.00028 0.00047 0.00002 0.00000 149 3PZ -0.00215 -0.00024 -0.00031 -0.00121 0.00013 150 4XX -0.00006 -0.00005 -0.00001 -0.00014 0.00000 151 4YY -0.00006 -0.00009 0.00000 -0.00008 0.00000 152 4ZZ 0.00025 0.00031 0.00002 0.00037 0.00000 153 4XY 0.00000 0.00000 -0.00002 0.00000 0.00000 154 4XZ 0.00006 0.00004 0.00000 0.00012 0.00000 155 4YZ 0.00000 0.00000 -0.00004 0.00000 0.00000 156 14 C 1S 0.00000 0.00004 0.00000 0.00000 0.00000 157 2S -0.00026 -0.00080 -0.00015 -0.00015 0.00000 158 2PX -0.00064 -0.00038 -0.00036 -0.00061 0.00000 159 2PY -0.00028 0.00020 0.00005 -0.00049 0.00000 160 2PZ -0.00040 -0.00115 -0.00066 -0.00001 0.00000 161 3S -0.00289 -0.00529 -0.00115 -0.00114 0.00002 162 3PX -0.00222 -0.00034 -0.00109 -0.00114 0.00001 163 3PY -0.00145 0.00189 -0.00003 -0.00149 0.00001 164 3PZ -0.00113 -0.00171 -0.00101 -0.00020 0.00001 165 4XX -0.00002 -0.00002 -0.00005 0.00000 0.00000 166 4YY 0.00001 -0.00004 0.00002 -0.00002 0.00000 167 4ZZ 0.00003 0.00012 0.00002 0.00004 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 169 4XZ -0.00002 0.00000 -0.00001 -0.00001 0.00000 170 4YZ -0.00001 0.00002 0.00001 -0.00002 0.00000 171 15 C 1S -0.00004 0.00000 0.00007 -0.00009 0.00000 172 2S -0.00091 -0.00001 -0.00217 -0.00038 0.00000 173 2PX 0.00005 -0.00138 0.00002 0.00002 0.00000 174 2PY -0.00503 -0.00001 -0.00461 -0.00035 0.00000 175 2PZ 0.00005 0.00000 0.00069 0.00050 0.00000 176 3S -0.00142 -0.00001 -0.00360 -0.00155 0.00001 177 3PX 0.00009 -0.00294 0.00001 0.00004 0.00000 178 3PY -0.00860 -0.00003 -0.00204 -0.00042 0.00000 179 3PZ -0.00080 -0.00005 -0.00103 0.00004 0.00000 180 4XX -0.00005 0.00000 -0.00018 -0.00001 0.00000 181 4YY 0.00034 0.00000 0.00048 0.00002 0.00000 182 4ZZ -0.00010 0.00001 -0.00010 0.00002 0.00000 183 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00021 0.00000 0.00000 0.00000 185 4YZ 0.00011 0.00000 0.00015 0.00004 0.00000 186 16 H 1S -0.00415 -0.00001 0.00040 -0.00209 0.00000 187 2S -0.01488 -0.00006 -0.00110 -0.00561 0.00003 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY -0.00007 0.00000 0.00005 -0.00001 0.00000 190 3PZ 0.00006 0.00000 0.00013 0.00004 0.00000 191 17 H 1S 0.04292 0.00012 0.01188 0.02691 -0.00072 192 2S 0.03565 0.00012 0.00936 0.02736 -0.00087 193 3PX 0.00001 0.00118 0.00000 0.00001 0.00000 194 3PY 0.00048 0.00000 0.00010 0.00028 -0.00002 195 3PZ 0.00108 0.00001 0.00030 -0.00004 -0.00004 196 18 H 1S -0.00329 0.00001 -0.00366 -0.00015 0.00000 197 2S -0.01087 0.00001 -0.01327 -0.00192 0.00010 198 3PX 0.00000 0.00019 0.00000 0.00000 0.00000 199 3PY 0.00004 0.00000 0.00015 0.00005 0.00000 200 3PZ -0.00004 0.00000 -0.00002 0.00000 0.00000 201 19 H 1S 0.00017 0.00000 0.00036 0.00000 0.00000 202 2S 0.00186 0.00000 0.00347 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00006 -0.00003 -0.00002 0.00008 0.00000 207 2S 0.00074 0.00105 -0.00032 0.00053 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00001 0.00002 0.00001 0.00000 0.00000 212 2S 0.00017 0.00052 0.00025 0.00004 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00030 -0.00047 -0.00004 -0.00038 0.00000 217 2S -0.00198 0.00097 -0.00008 -0.00189 0.00002 218 3PX -0.00001 -0.00001 0.00000 -0.00001 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 221 23 H 1S 0.00005 0.00002 0.00003 0.00014 0.00000 222 2S 0.00100 0.00086 0.00034 0.00203 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 4YY 0.00099 122 4ZZ -0.00018 0.00121 123 4XY 0.00000 0.00000 0.00073 124 4XZ 0.00000 0.00000 0.00000 0.00030 125 4YZ 0.00000 0.00000 0.00000 0.00000 0.00137 126 12 C 1S 0.00001 -0.00008 0.00000 0.00000 -0.00006 127 2S -0.00025 0.00179 0.00001 0.00002 0.00097 128 2PX 0.00000 0.00005 0.00022 0.00101 0.00002 129 2PY -0.00011 0.00154 0.00000 0.00002 0.00001 130 2PZ -0.00069 0.00030 0.00002 0.00003 0.00194 131 3S -0.00053 0.00275 0.00000 0.00000 0.00058 132 3PX 0.00000 0.00002 0.00013 0.00052 0.00000 133 3PY -0.00043 0.00088 0.00000 0.00000 0.00007 134 3PZ -0.00092 0.00028 0.00001 0.00001 0.00027 135 4XX 0.00000 0.00000 0.00000 0.00000 -0.00003 136 4YY 0.00002 -0.00013 0.00000 0.00000 0.00000 137 4ZZ -0.00008 0.00005 0.00000 0.00000 -0.00002 138 4XY 0.00000 0.00000 0.00000 0.00003 0.00000 139 4XZ 0.00000 0.00000 -0.00006 -0.00004 0.00000 140 4YZ 0.00000 -0.00006 0.00000 0.00000 0.00001 141 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 142 2S 0.00000 0.00000 0.00000 0.00001 0.00000 143 2PX 0.00000 0.00003 0.00000 0.00003 0.00000 144 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 145 2PZ 0.00000 0.00002 0.00000 0.00004 0.00000 146 3S -0.00006 0.00003 0.00001 0.00009 0.00000 147 3PX -0.00005 0.00015 0.00000 0.00009 -0.00001 148 3PY 0.00000 0.00000 0.00003 0.00000 -0.00004 149 3PZ -0.00006 0.00001 0.00000 0.00014 0.00000 150 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 151 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00003 -0.00003 -0.00002 0.00000 -0.00001 162 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 163 3PY 0.00003 -0.00005 0.00001 -0.00001 0.00000 164 3PZ -0.00001 0.00000 0.00001 0.00000 -0.00001 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00001 0.00000 0.00000 0.00000 0.00003 173 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 174 2PY 0.00004 0.00000 0.00000 0.00000 0.00008 175 2PZ 0.00004 0.00001 0.00000 0.00000 0.00009 176 3S 0.00005 0.00004 0.00000 0.00000 0.00021 177 3PX 0.00000 0.00000 0.00003 -0.00002 0.00000 178 3PY 0.00011 0.00010 0.00000 0.00000 0.00021 179 3PZ 0.00008 0.00008 0.00000 0.00000 0.00015 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 16 H 1S 0.00006 -0.00002 0.00000 0.00000 0.00006 187 2S 0.00073 -0.00051 0.00000 0.00000 0.00017 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S -0.00102 0.00102 0.00001 0.00002 0.00292 192 2S -0.00131 0.00152 0.00000 0.00000 0.00074 193 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000 194 3PY 0.00000 -0.00008 0.00000 0.00000 0.00001 195 3PZ -0.00007 0.00003 0.00000 0.00000 0.00006 196 18 H 1S 0.00003 0.00001 0.00000 0.00000 0.00008 197 2S -0.00012 0.00028 0.00000 0.00000 0.00038 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S -0.00001 -0.00001 0.00000 0.00000 -0.00001 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00001 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00000 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S -0.00001 0.00000 -0.00001 -0.00003 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 12 C 1S 2.05365 127 2S -0.01125 0.30909 128 2PX 0.00000 0.00000 0.38670 129 2PY 0.00000 0.00000 0.00000 0.40638 130 2PZ 0.00000 0.00000 0.00000 0.00000 0.38946 131 3S -0.04138 0.24743 0.00000 0.00000 0.00000 132 3PX 0.00000 0.00000 0.09052 0.00000 0.00000 133 3PY 0.00000 0.00000 0.00000 0.08663 0.00000 134 3PZ 0.00000 0.00000 0.00000 0.00000 0.09366 135 4XX -0.00107 -0.00527 0.00000 0.00000 0.00000 136 4YY -0.00105 -0.00404 0.00000 0.00000 0.00000 137 4ZZ -0.00109 -0.00465 0.00000 0.00000 0.00000 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S 0.00000 -0.00011 -0.00072 -0.00012 -0.00019 142 2S -0.00013 0.00306 0.01500 0.00238 0.00421 143 2PX -0.00072 0.01601 0.03482 0.00746 0.01317 144 2PY -0.00010 0.00220 0.00786 -0.00066 0.00209 145 2PZ -0.00019 0.00417 0.01342 0.00202 -0.00014 146 3S 0.00098 -0.00141 0.02581 0.00549 0.00574 147 3PX -0.00034 0.01060 0.01322 0.00461 0.00847 148 3PY -0.00015 0.00098 0.00554 0.00093 0.00145 149 3PZ -0.00004 0.00221 0.01004 0.00107 -0.00186 150 4XX -0.00004 0.00107 -0.00022 0.00062 0.00117 151 4YY 0.00000 -0.00016 -0.00039 -0.00001 -0.00011 152 4ZZ 0.00000 -0.00014 -0.00029 0.00001 -0.00013 153 4XY -0.00002 0.00046 0.00071 0.00013 0.00030 154 4XZ -0.00003 0.00073 0.00124 0.00029 -0.00003 155 4YZ -0.00001 0.00012 0.00031 0.00004 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 -0.00002 -0.00004 -0.00009 -0.00001 158 2PX 0.00000 -0.00005 -0.00003 -0.00006 -0.00002 159 2PY 0.00000 -0.00011 -0.00019 -0.00029 -0.00004 160 2PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00000 161 3S -0.00001 -0.00080 -0.00012 -0.00368 -0.00033 162 3PX 0.00000 -0.00065 -0.00011 -0.00064 -0.00033 163 3PY 0.00005 -0.00175 -0.00206 -0.00407 -0.00036 164 3PZ 0.00000 -0.00014 -0.00015 -0.00010 -0.00006 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00001 0.00001 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00001 0.00002 0.00002 0.00001 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00004 0.00000 -0.00014 0.00000 173 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 174 2PY 0.00000 -0.00014 0.00000 -0.00028 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 176 3S 0.00013 -0.00094 0.00000 -0.00071 0.00000 177 3PX 0.00000 0.00000 -0.00089 0.00000 0.00000 178 3PY 0.00020 -0.00064 0.00000 0.00294 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00062 180 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 181 4YY 0.00000 0.00000 0.00000 0.00002 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 16 H 1S -0.00187 0.02963 0.00002 0.09883 0.00009 187 2S -0.00177 0.01664 0.00001 0.06535 0.00010 188 3PX 0.00000 0.00000 0.00111 0.00000 0.00000 189 3PY -0.00026 0.00282 0.00000 0.00290 0.00001 190 3PZ 0.00000 0.00000 0.00000 0.00001 0.00104 191 17 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 192 2S 0.00016 -0.00229 -0.00005 0.00000 -0.00868 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00010 0.00000 0.00017 0.00034 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00003 0.00000 0.00008 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 0.00009 0.00016 0.00014 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00008 0.00006 0.00014 0.00013 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 217 2S 0.00012 -0.00227 -0.00751 0.00001 0.00006 218 3PX 0.00000 0.00001 0.00007 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 222 2S 0.00014 -0.00238 -0.00219 -0.00002 -0.00568 223 3PX 0.00000 0.00001 0.00002 0.00000 0.00002 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 131 132 133 134 135 131 3S 0.39066 132 3PX 0.00000 0.07280 133 3PY 0.00000 0.00000 0.07862 134 3PZ 0.00000 0.00000 0.00000 0.08038 135 4XX -0.00471 0.00000 0.00000 0.00000 0.00137 136 4YY -0.00224 0.00000 0.00000 0.00000 -0.00013 137 4ZZ -0.00403 0.00000 0.00000 0.00000 -0.00001 138 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 139 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 13 C 1S -0.00001 -0.00074 -0.00033 -0.00014 -0.00004 142 2S 0.00324 0.00978 0.00295 0.00235 0.00113 143 2PX 0.01614 0.00979 0.00244 0.00703 -0.00040 144 2PY 0.00148 0.00584 -0.00109 0.00152 0.00060 145 2PZ 0.00475 0.00908 0.00096 -0.00106 0.00108 146 3S -0.02110 0.01718 0.00298 0.00088 0.00223 147 3PX 0.00159 0.00053 0.00052 0.00458 -0.00003 148 3PY -0.00033 0.00487 0.00044 0.00116 0.00046 149 3PZ -0.00113 0.00808 -0.00004 0.00007 0.00084 150 4XX 0.00186 0.00015 0.00042 0.00083 0.00007 151 4YY -0.00041 -0.00056 -0.00030 -0.00016 -0.00005 152 4ZZ -0.00053 -0.00022 -0.00006 -0.00039 -0.00006 153 4XY 0.00020 0.00010 0.00023 0.00009 -0.00003 154 4XZ 0.00036 0.00015 0.00005 0.00007 -0.00006 155 4YZ 0.00005 0.00011 0.00006 0.00001 0.00002 156 14 C 1S 0.00002 0.00003 0.00008 0.00001 0.00000 157 2S -0.00044 -0.00061 -0.00112 -0.00020 0.00000 158 2PX 0.00010 -0.00026 0.00155 -0.00047 0.00000 159 2PY -0.00071 -0.00225 -0.00058 -0.00058 -0.00001 160 2PZ 0.00003 -0.00045 0.00045 -0.00014 0.00000 161 3S -0.00304 -0.00073 -0.00781 -0.00122 -0.00007 162 3PX -0.00019 -0.00003 0.00142 -0.00117 -0.00001 163 3PY -0.00237 -0.00451 -0.00325 -0.00077 -0.00020 164 3PZ 0.00001 -0.00082 0.00038 -0.00068 0.00000 165 4XX 0.00001 0.00001 0.00009 0.00001 0.00000 166 4YY 0.00002 -0.00005 0.00005 -0.00002 0.00000 167 4ZZ -0.00001 0.00005 -0.00006 0.00001 0.00000 168 4XY 0.00004 0.00005 0.00004 0.00004 0.00000 169 4XZ -0.00001 -0.00001 0.00001 0.00000 0.00000 170 4YZ 0.00002 0.00005 0.00002 0.00000 0.00000 171 15 C 1S 0.00013 0.00000 0.00020 0.00000 0.00000 172 2S -0.00094 0.00000 -0.00064 0.00000 0.00000 173 2PX 0.00000 -0.00089 0.00000 0.00000 0.00000 174 2PY -0.00071 0.00000 0.00294 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 -0.00061 0.00000 176 3S -0.00260 0.00000 0.00240 0.00000 -0.00002 177 3PX 0.00000 -0.00305 0.00000 0.00000 0.00000 178 3PY 0.00240 0.00000 0.01070 0.00000 -0.00004 179 3PZ 0.00000 0.00000 0.00000 -0.00092 0.00000 180 4XX -0.00002 0.00000 -0.00004 0.00000 0.00000 181 4YY 0.00002 0.00000 0.00000 0.00000 0.00000 182 4ZZ -0.00002 0.00000 -0.00010 0.00000 0.00000 183 4XY 0.00000 -0.00005 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 -0.00006 0.00000 186 16 H 1S 0.04019 -0.00002 0.04708 0.00000 -0.00101 187 2S 0.02566 0.00001 0.04623 0.00010 -0.00261 188 3PX 0.00000 0.00063 0.00000 0.00000 0.00000 189 3PY 0.00167 0.00000 0.00012 0.00000 -0.00005 190 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 191 17 H 1S -0.00232 0.00001 -0.00001 -0.00381 0.00000 192 2S -0.00907 -0.00004 -0.00001 -0.01496 0.00020 193 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 196 18 H 1S 0.00007 0.00000 0.00003 0.00020 0.00000 197 2S 0.00115 0.00001 0.00083 0.00239 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 202 2S 0.00019 0.00000 -0.00021 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00010 -0.00009 0.00001 0.00000 207 2S 0.00028 0.00089 -0.00006 0.00006 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00012 -0.00011 0.00000 0.00000 212 2S 0.00003 0.00081 -0.00050 0.00038 0.00001 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00121 -0.00229 0.00009 -0.00006 0.00011 217 2S -0.00273 -0.00991 0.00024 0.00003 0.00076 218 3PX 0.00003 0.00022 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 221 23 H 1S -0.00182 -0.00212 0.00001 -0.00100 -0.00001 222 2S -0.00854 -0.00512 -0.00008 -0.00680 -0.00032 223 3PX 0.00003 0.00005 0.00000 0.00008 0.00000 224 3PY 0.00000 0.00001 -0.00001 0.00001 0.00000 225 3PZ -0.00001 0.00001 0.00000 0.00004 0.00000 136 137 138 139 140 136 4YY 0.00142 137 4ZZ -0.00016 0.00138 138 4XY 0.00000 0.00000 0.00066 139 4XZ 0.00000 0.00000 0.00000 0.00119 140 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 141 13 C 1S 0.00000 0.00000 -0.00002 -0.00004 -0.00001 142 2S -0.00025 -0.00016 0.00043 0.00079 0.00013 143 2PX -0.00032 -0.00017 0.00076 0.00119 0.00036 144 2PY -0.00001 0.00004 0.00013 0.00031 0.00003 145 2PZ -0.00010 -0.00012 0.00033 -0.00003 0.00001 146 3S -0.00099 -0.00026 0.00029 0.00062 0.00009 147 3PX -0.00057 -0.00004 0.00013 0.00020 0.00011 148 3PY -0.00021 -0.00006 0.00017 0.00012 0.00003 149 3PZ -0.00016 -0.00038 0.00011 0.00007 -0.00001 150 4XX -0.00005 -0.00005 -0.00003 -0.00006 0.00002 151 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 152 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 153 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00000 154 4XZ -0.00001 0.00000 0.00004 0.00001 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00001 0.00000 0.00001 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 159 2PY 0.00004 0.00000 0.00004 0.00000 0.00001 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 3S 0.00029 -0.00006 0.00005 0.00002 0.00001 162 3PX 0.00003 -0.00002 0.00001 0.00001 0.00000 163 3PY 0.00047 -0.00012 0.00013 -0.00004 0.00004 164 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 165 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 166 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 167 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 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 0.00002 0.00000 0.00000 0.00000 0.00000 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 3S 0.00002 -0.00002 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 178 3PY 0.00000 -0.00010 0.00000 0.00000 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 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 16 H 1S 0.00510 -0.00110 0.00001 0.00000 0.00001 187 2S 0.00545 -0.00287 0.00000 0.00000 0.00000 188 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 189 3PY 0.00008 -0.00004 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 191 17 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 192 2S -0.00020 0.00023 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S -0.00002 0.00001 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S -0.00014 -0.00014 -0.00002 -0.00003 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 222 2S -0.00011 0.00072 -0.00001 0.00013 -0.00001 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 142 143 144 145 141 13 C 1S 2.05229 142 2S -0.01213 0.30950 143 2PX 0.00000 0.00000 0.39038 144 2PY 0.00000 0.00000 0.00000 0.37983 145 2PZ 0.00000 0.00000 0.00000 0.00000 0.39938 146 3S -0.03482 0.23312 0.00000 0.00000 0.00000 147 3PX 0.00000 0.00000 0.10201 0.00000 0.00000 148 3PY 0.00000 0.00000 0.00000 0.09624 0.00000 149 3PZ 0.00000 0.00000 0.00000 0.00000 0.09502 150 4XX -0.00112 -0.00478 0.00000 0.00000 0.00000 151 4YY -0.00115 -0.00480 0.00000 0.00000 0.00000 152 4ZZ -0.00105 -0.00558 0.00000 0.00000 0.00000 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00000 -0.00014 0.00000 -0.00106 0.00000 157 2S -0.00014 0.00371 0.00000 0.02279 0.00000 158 2PX 0.00000 0.00000 0.00061 0.00000 0.00000 159 2PY -0.00106 0.02279 0.00000 0.07825 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00030 161 3S 0.00023 0.00377 0.00000 0.02895 0.00000 162 3PX 0.00000 0.00000 -0.00016 0.00000 0.00000 163 3PY -0.00111 0.01738 0.00000 0.03420 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 165 4XX 0.00000 -0.00022 0.00000 -0.00073 0.00000 166 4YY -0.00011 0.00255 0.00000 0.00277 0.00000 167 4ZZ 0.00000 -0.00027 0.00000 -0.00077 0.00000 168 4XY 0.00000 0.00000 0.00107 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00110 171 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 172 2S 0.00000 -0.00002 -0.00005 -0.00011 -0.00001 173 2PX 0.00000 -0.00004 -0.00003 -0.00019 -0.00001 174 2PY 0.00000 -0.00009 -0.00006 -0.00029 -0.00001 175 2PZ 0.00000 -0.00001 -0.00002 -0.00004 0.00000 176 3S 0.00002 -0.00044 0.00010 -0.00071 0.00003 177 3PX 0.00003 -0.00061 -0.00026 -0.00225 -0.00045 178 3PY 0.00008 -0.00112 0.00155 -0.00058 0.00045 179 3PZ 0.00001 -0.00020 -0.00047 -0.00058 -0.00014 180 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 181 4YY 0.00000 0.00001 0.00000 0.00004 0.00000 182 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 183 4XY 0.00000 0.00001 0.00000 0.00004 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 186 16 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 187 2S 0.00010 -0.00164 -0.00232 -0.00376 -0.00071 188 3PX 0.00000 0.00000 0.00002 0.00002 0.00001 189 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 190 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00006 0.00012 0.00002 0.00021 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00006 0.00004 0.00030 0.00001 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 207 2S 0.00013 -0.00217 -0.00115 -0.00457 -0.00080 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00001 0.00001 0.00006 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 212 2S 0.00014 -0.00244 0.00003 -0.00483 -0.00172 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00001 0.00000 0.00006 0.00001 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00180 0.02974 0.06106 0.01181 0.02528 217 2S -0.00117 0.01619 0.04102 0.00738 0.01649 218 3PX -0.00015 0.00179 0.00038 0.00058 0.00110 219 3PY -0.00003 0.00037 0.00060 0.00043 0.00023 220 3PZ -0.00007 0.00072 0.00113 0.00025 0.00010 221 23 H 1S -0.00173 0.02831 0.00017 0.01164 0.08553 222 2S -0.00091 0.01282 0.00016 0.00745 0.05904 223 3PX 0.00000 0.00001 0.00108 0.00000 0.00004 224 3PY -0.00003 0.00036 0.00000 0.00044 0.00083 225 3PZ -0.00022 0.00249 0.00003 0.00080 0.00151 146 147 148 149 150 146 3S 0.32144 147 3PX 0.00000 0.08835 148 3PY 0.00000 0.00000 0.08217 149 3PZ 0.00000 0.00000 0.00000 0.07406 150 4XX -0.00312 0.00000 0.00000 0.00000 0.00125 151 4YY -0.00343 0.00000 0.00000 0.00000 -0.00007 152 4ZZ -0.00457 0.00000 0.00000 0.00000 -0.00006 153 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 154 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 156 14 C 1S 0.00023 0.00000 -0.00111 0.00000 0.00000 157 2S 0.00377 0.00000 0.01738 0.00000 -0.00022 158 2PX 0.00000 -0.00016 0.00000 0.00000 0.00000 159 2PY 0.02895 0.00000 0.03420 0.00000 -0.00073 160 2PZ 0.00000 0.00000 0.00000 0.00064 0.00000 161 3S -0.00162 0.00000 0.01613 0.00000 -0.00103 162 3PX 0.00000 -0.00121 0.00000 0.00000 0.00000 163 3PY 0.01613 0.00000 0.01478 0.00000 -0.00170 164 3PZ 0.00000 0.00000 0.00000 0.00088 0.00000 165 4XX -0.00103 0.00000 -0.00170 0.00000 0.00001 166 4YY 0.00389 0.00000 0.00210 0.00000 -0.00003 167 4ZZ -0.00118 0.00000 -0.00138 0.00000 0.00000 168 4XY 0.00000 0.00070 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00063 0.00000 171 15 C 1S -0.00001 0.00000 0.00005 0.00000 0.00000 172 2S -0.00080 -0.00065 -0.00175 -0.00014 0.00000 173 2PX -0.00012 -0.00011 -0.00206 -0.00015 0.00000 174 2PY -0.00368 -0.00064 -0.00407 -0.00010 0.00000 175 2PZ -0.00033 -0.00033 -0.00036 -0.00006 0.00000 176 3S -0.00304 -0.00019 -0.00237 0.00001 0.00001 177 3PX -0.00073 -0.00003 -0.00451 -0.00082 0.00001 178 3PY -0.00781 0.00142 -0.00325 0.00038 0.00009 179 3PZ -0.00122 -0.00117 -0.00077 -0.00068 0.00001 180 4XX -0.00007 -0.00001 -0.00020 0.00000 0.00000 181 4YY 0.00029 0.00003 0.00047 0.00000 0.00000 182 4ZZ -0.00006 -0.00002 -0.00012 0.00000 0.00000 183 4XY 0.00005 0.00001 0.00013 0.00001 0.00000 184 4XZ 0.00002 0.00001 -0.00004 0.00000 0.00000 185 4YZ 0.00001 0.00000 0.00004 0.00000 0.00000 186 16 H 1S -0.00347 -0.00202 -0.00041 -0.00057 -0.00001 187 2S -0.01053 -0.00554 -0.00330 -0.00159 -0.00032 188 3PX 0.00007 0.00006 0.00009 0.00003 0.00000 189 3PY -0.00006 -0.00002 0.00002 -0.00001 0.00000 190 3PZ 0.00002 0.00003 0.00002 -0.00001 0.00000 191 17 H 1S 0.00004 0.00010 0.00002 -0.00002 0.00000 192 2S 0.00060 0.00099 0.00016 0.00050 0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S -0.00001 -0.00006 0.00005 -0.00004 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00010 0.00001 0.00025 0.00000 0.00000 202 2S 0.00150 0.00024 0.00289 0.00003 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S -0.00162 -0.00080 -0.00269 -0.00007 0.00000 207 2S -0.00679 -0.00217 -0.00751 -0.00093 0.00003 208 3PX -0.00002 0.00000 -0.00004 0.00000 0.00000 209 3PY 0.00007 0.00003 0.00024 0.00001 0.00000 210 3PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 211 21 H 1S -0.00218 -0.00001 -0.00250 -0.00069 0.00000 212 2S -0.00845 0.00002 -0.00738 -0.00273 0.00020 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00007 0.00000 0.00024 0.00004 0.00000 215 3PZ -0.00003 0.00000 -0.00004 0.00000 0.00000 216 22 H 1S 0.03086 0.03773 0.00729 0.01373 0.00138 217 2S 0.00498 0.04089 0.00691 0.01344 0.00228 218 3PX 0.00098 -0.00003 0.00013 0.00023 0.00001 219 3PY 0.00018 0.00013 0.00040 0.00004 -0.00002 220 3PZ 0.00033 0.00025 0.00005 0.00026 -0.00005 221 23 H 1S 0.03165 0.00008 0.00673 0.04975 -0.00108 222 2S 0.00608 0.00018 0.00639 0.05184 -0.00288 223 3PX 0.00001 0.00069 0.00000 0.00001 0.00000 224 3PY 0.00019 0.00000 0.00041 0.00017 -0.00002 225 3PZ 0.00133 0.00000 0.00017 0.00004 -0.00003 151 152 153 154 155 151 4YY 0.00137 152 4ZZ -0.00008 0.00127 153 4XY 0.00000 0.00000 0.00074 154 4XZ 0.00000 0.00000 0.00000 0.00075 155 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 156 14 C 1S -0.00011 0.00000 0.00000 0.00000 0.00000 157 2S 0.00255 -0.00027 0.00000 0.00000 0.00000 158 2PX 0.00000 0.00000 0.00107 0.00000 0.00000 159 2PY 0.00277 -0.00077 0.00000 0.00000 0.00000 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.00110 161 3S 0.00389 -0.00118 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.00070 0.00000 0.00000 163 3PY 0.00210 -0.00138 0.00000 0.00000 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.00063 165 4XX -0.00003 0.00000 0.00000 0.00000 0.00000 166 4YY -0.00003 -0.00003 0.00000 0.00000 0.00000 167 4ZZ -0.00003 0.00001 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 -0.00010 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00012 171 15 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 0.00001 0.00000 0.00002 0.00000 0.00001 174 2PY 0.00001 0.00000 0.00002 0.00000 0.00001 175 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 176 3S 0.00002 -0.00001 0.00004 -0.00001 0.00002 177 3PX -0.00005 0.00005 0.00005 -0.00001 0.00005 178 3PY 0.00005 -0.00006 0.00004 0.00001 0.00002 179 3PZ -0.00002 0.00001 0.00004 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 16 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 187 2S 0.00064 -0.00010 0.00013 -0.00002 0.00004 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00000 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 207 2S -0.00008 0.00019 0.00021 -0.00002 0.00010 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 212 2S -0.00013 0.00004 0.00000 0.00000 0.00031 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00098 -0.00093 0.00116 0.00211 0.00050 217 2S -0.00163 -0.00122 0.00027 0.00049 0.00012 218 3PX -0.00005 -0.00006 0.00001 0.00002 0.00003 219 3PY -0.00001 -0.00003 -0.00001 0.00003 0.00000 220 3PZ -0.00002 0.00000 0.00003 0.00000 0.00000 221 23 H 1S -0.00103 0.00380 0.00000 0.00005 0.00164 222 2S -0.00177 0.00473 0.00000 0.00002 0.00040 223 3PX 0.00000 0.00000 0.00002 -0.00007 0.00000 224 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 225 3PZ -0.00007 0.00003 0.00000 0.00000 0.00005 156 157 158 159 160 156 14 C 1S 2.05229 157 2S -0.01213 0.30950 158 2PX 0.00000 0.00000 0.39038 159 2PY 0.00000 0.00000 0.00000 0.37983 160 2PZ 0.00000 0.00000 0.00000 0.00000 0.39938 161 3S -0.03482 0.23312 0.00000 0.00000 0.00000 162 3PX 0.00000 0.00000 0.10201 0.00000 0.00000 163 3PY 0.00000 0.00000 0.00000 0.09624 0.00000 164 3PZ 0.00000 0.00000 0.00000 0.00000 0.09503 165 4XX -0.00112 -0.00478 0.00000 0.00000 0.00000 166 4YY -0.00115 -0.00480 0.00000 0.00000 0.00000 167 4ZZ -0.00105 -0.00558 0.00000 0.00000 0.00000 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00000 -0.00013 -0.00072 -0.00010 -0.00019 172 2S -0.00011 0.00306 0.01601 0.00220 0.00417 173 2PX -0.00072 0.01500 0.03481 0.00787 0.01342 174 2PY -0.00012 0.00238 0.00746 -0.00066 0.00202 175 2PZ -0.00019 0.00421 0.01317 0.00209 -0.00014 176 3S -0.00001 0.00324 0.01614 0.00148 0.00475 177 3PX -0.00074 0.00978 0.00979 0.00584 0.00908 178 3PY -0.00033 0.00295 0.00244 -0.00109 0.00096 179 3PZ -0.00014 0.00235 0.00703 0.00152 -0.00106 180 4XX -0.00004 0.00113 -0.00040 0.00060 0.00108 181 4YY 0.00000 -0.00025 -0.00032 -0.00001 -0.00010 182 4ZZ 0.00000 -0.00016 -0.00017 0.00004 -0.00012 183 4XY -0.00002 0.00043 0.00076 0.00013 0.00033 184 4XZ -0.00004 0.00079 0.00119 0.00031 -0.00003 185 4YZ -0.00001 0.00013 0.00036 0.00003 0.00001 186 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00006 0.00004 0.00030 0.00001 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 0.00006 0.00012 0.00002 0.00021 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 -0.00010 -0.00015 -0.00024 -0.00005 202 2S 0.00010 -0.00164 -0.00232 -0.00376 -0.00071 203 3PX 0.00000 0.00000 0.00002 0.00002 0.00001 204 3PY 0.00000 0.00000 0.00001 0.00001 0.00000 205 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 206 20 H 1S -0.00180 0.02974 0.06106 0.01181 0.02528 207 2S -0.00117 0.01619 0.04102 0.00737 0.01649 208 3PX -0.00015 0.00179 0.00038 0.00058 0.00110 209 3PY -0.00003 0.00037 0.00060 0.00043 0.00023 210 3PZ -0.00007 0.00072 0.00113 0.00025 0.00010 211 21 H 1S -0.00173 0.02831 0.00017 0.01164 0.08553 212 2S -0.00091 0.01282 0.00016 0.00745 0.05905 213 3PX 0.00000 0.00001 0.00108 0.00000 0.00004 214 3PY -0.00003 0.00036 0.00000 0.00044 0.00083 215 3PZ -0.00022 0.00249 0.00003 0.00080 0.00151 216 22 H 1S 0.00000 -0.00011 -0.00010 -0.00032 -0.00004 217 2S 0.00013 -0.00217 -0.00115 -0.00458 -0.00080 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00001 0.00001 0.00006 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00013 0.00000 -0.00033 -0.00012 222 2S 0.00014 -0.00244 0.00003 -0.00483 -0.00172 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00001 0.00000 0.00006 0.00001 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 161 162 163 164 165 161 3S 0.32144 162 3PX 0.00000 0.08834 163 3PY 0.00000 0.00000 0.08217 164 3PZ 0.00000 0.00000 0.00000 0.07406 165 4XX -0.00312 0.00000 0.00000 0.00000 0.00125 166 4YY -0.00343 0.00000 0.00000 0.00000 -0.00007 167 4ZZ -0.00457 0.00000 0.00000 0.00000 -0.00006 168 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 169 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 15 C 1S 0.00098 -0.00034 -0.00015 -0.00004 -0.00004 172 2S -0.00141 0.01060 0.00099 0.00221 0.00107 173 2PX 0.02580 0.01322 0.00554 0.01004 -0.00022 174 2PY 0.00549 0.00461 0.00093 0.00107 0.00062 175 2PZ 0.00574 0.00847 0.00145 -0.00186 0.00117 176 3S -0.02110 0.00159 -0.00033 -0.00113 0.00186 177 3PX 0.01718 0.00053 0.00487 0.00808 0.00015 178 3PY 0.00298 0.00052 0.00044 -0.00004 0.00042 179 3PZ 0.00088 0.00458 0.00116 0.00007 0.00083 180 4XX 0.00223 -0.00003 0.00047 0.00084 0.00007 181 4YY -0.00099 -0.00057 -0.00021 -0.00016 -0.00005 182 4ZZ -0.00026 -0.00004 -0.00006 -0.00038 -0.00005 183 4XY 0.00029 0.00013 0.00017 0.00011 -0.00003 184 4XZ 0.00061 0.00020 0.00012 0.00007 -0.00006 185 4YZ 0.00009 0.00011 0.00003 -0.00001 0.00002 186 16 H 1S 0.00010 0.00001 0.00025 0.00000 0.00000 187 2S 0.00150 0.00024 0.00289 0.00003 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00001 -0.00006 0.00005 -0.00004 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00004 0.00010 0.00002 -0.00002 0.00000 197 2S 0.00060 0.00099 0.00016 0.00050 0.00001 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S -0.00347 -0.00202 -0.00041 -0.00057 -0.00001 202 2S -0.01053 -0.00554 -0.00330 -0.00159 -0.00032 203 3PX 0.00007 0.00006 0.00009 0.00003 0.00000 204 3PY -0.00006 -0.00002 0.00002 -0.00001 0.00000 205 3PZ 0.00002 0.00003 0.00002 -0.00001 0.00000 206 20 H 1S 0.03086 0.03773 0.00729 0.01373 0.00138 207 2S 0.00498 0.04089 0.00690 0.01344 0.00228 208 3PX 0.00098 -0.00003 0.00013 0.00023 0.00001 209 3PY 0.00018 0.00013 0.00040 0.00004 -0.00002 210 3PZ 0.00033 0.00025 0.00005 0.00026 -0.00005 211 21 H 1S 0.03165 0.00008 0.00673 0.04975 -0.00108 212 2S 0.00608 0.00018 0.00638 0.05184 -0.00288 213 3PX 0.00001 0.00069 0.00000 0.00001 0.00000 214 3PY 0.00019 0.00000 0.00041 0.00017 -0.00002 215 3PZ 0.00133 0.00000 0.00017 0.00004 -0.00003 216 22 H 1S -0.00162 -0.00080 -0.00269 -0.00007 0.00000 217 2S -0.00679 -0.00217 -0.00751 -0.00093 0.00003 218 3PX -0.00002 0.00000 -0.00004 0.00000 0.00000 219 3PY 0.00007 0.00003 0.00024 0.00001 0.00000 220 3PZ -0.00001 0.00000 -0.00001 0.00000 0.00000 221 23 H 1S -0.00218 -0.00001 -0.00250 -0.00069 0.00000 222 2S -0.00845 0.00002 -0.00738 -0.00272 0.00020 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00007 0.00000 0.00024 0.00004 0.00000 225 3PZ -0.00003 0.00000 -0.00004 0.00000 0.00000 166 167 168 169 170 166 4YY 0.00137 167 4ZZ -0.00008 0.00127 168 4XY 0.00000 0.00000 0.00074 169 4XZ 0.00000 0.00000 0.00000 0.00075 170 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 171 15 C 1S 0.00000 0.00000 -0.00002 -0.00003 -0.00001 172 2S -0.00016 -0.00014 0.00046 0.00073 0.00012 173 2PX -0.00039 -0.00029 0.00071 0.00124 0.00031 174 2PY -0.00001 0.00001 0.00013 0.00029 0.00004 175 2PZ -0.00011 -0.00013 0.00030 -0.00003 0.00000 176 3S -0.00041 -0.00053 0.00020 0.00036 0.00005 177 3PX -0.00056 -0.00022 0.00010 0.00015 0.00011 178 3PY -0.00030 -0.00006 0.00023 0.00005 0.00006 179 3PZ -0.00016 -0.00039 0.00009 0.00007 0.00001 180 4XX -0.00005 -0.00006 -0.00003 -0.00006 0.00002 181 4YY 0.00002 -0.00001 0.00000 -0.00001 0.00000 182 4ZZ -0.00001 0.00001 -0.00002 0.00000 0.00000 183 4XY 0.00000 -0.00002 -0.00001 0.00004 0.00000 184 4XZ -0.00001 0.00000 0.00002 0.00001 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00000 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00002 0.00000 -0.00001 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00004 0.00000 0.00004 0.00000 0.00001 202 2S 0.00064 -0.00010 0.00013 -0.00002 0.00004 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S -0.00098 -0.00093 0.00115 0.00211 0.00050 207 2S -0.00163 -0.00122 0.00027 0.00049 0.00012 208 3PX -0.00005 -0.00006 0.00001 0.00002 0.00003 209 3PY -0.00001 -0.00003 -0.00001 0.00003 0.00000 210 3PZ -0.00002 0.00000 0.00003 0.00000 0.00000 211 21 H 1S -0.00103 0.00380 0.00000 0.00005 0.00164 212 2S -0.00177 0.00473 0.00000 0.00002 0.00040 213 3PX 0.00000 0.00000 0.00002 -0.00007 0.00000 214 3PY -0.00001 0.00000 0.00000 0.00000 -0.00001 215 3PZ -0.00007 0.00003 0.00000 0.00000 0.00005 216 22 H 1S 0.00002 0.00000 0.00004 0.00000 0.00002 217 2S -0.00008 0.00019 0.00021 -0.00002 0.00010 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00002 0.00000 0.00000 0.00000 0.00006 222 2S -0.00013 0.00004 0.00000 0.00000 0.00031 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 171 172 173 174 175 171 15 C 1S 2.05365 172 2S -0.01125 0.30909 173 2PX 0.00000 0.00000 0.38669 174 2PY 0.00000 0.00000 0.00000 0.40638 175 2PZ 0.00000 0.00000 0.00000 0.00000 0.38945 176 3S -0.04138 0.24743 0.00000 0.00000 0.00000 177 3PX 0.00000 0.00000 0.09052 0.00000 0.00000 178 3PY 0.00000 0.00000 0.00000 0.08663 0.00000 179 3PZ 0.00000 0.00000 0.00000 0.00000 0.09366 180 4XX -0.00107 -0.00527 0.00000 0.00000 0.00000 181 4YY -0.00105 -0.00404 0.00000 0.00000 0.00000 182 4ZZ -0.00109 -0.00465 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 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 0.00003 0.00000 0.00008 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S 0.00000 0.00010 0.00000 0.00017 0.00034 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 -0.00010 0.00000 0.00000 -0.00048 197 2S 0.00016 -0.00229 -0.00005 0.00000 -0.00868 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 201 19 H 1S -0.00187 0.02963 0.00002 0.09883 0.00009 202 2S -0.00177 0.01664 0.00001 0.06535 0.00010 203 3PX 0.00000 0.00000 0.00111 0.00000 0.00000 204 3PY -0.00026 0.00282 0.00000 0.00290 0.00001 205 3PZ 0.00000 0.00000 0.00000 0.00001 0.00104 206 20 H 1S 0.00000 -0.00013 -0.00047 0.00000 0.00000 207 2S 0.00012 -0.00227 -0.00751 0.00001 0.00006 208 3PX 0.00000 0.00001 0.00007 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00012 -0.00017 0.00000 -0.00031 212 2S 0.00014 -0.00238 -0.00219 -0.00002 -0.00568 213 3PX 0.00000 0.00001 0.00002 0.00000 0.00002 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00001 0.00000 0.00001 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 0.00009 0.00016 0.00014 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00008 0.00006 0.00014 0.00013 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 3S 0.39066 177 3PX 0.00000 0.07280 178 3PY 0.00000 0.00000 0.07861 179 3PZ 0.00000 0.00000 0.00000 0.08038 180 4XX -0.00471 0.00000 0.00000 0.00000 0.00137 181 4YY -0.00224 0.00000 0.00000 0.00000 -0.00013 182 4ZZ -0.00403 0.00000 0.00000 0.00000 -0.00001 183 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 16 H 1S 0.00000 0.00000 -0.00006 0.00000 0.00000 187 2S 0.00019 0.00000 -0.00021 0.00000 0.00000 188 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00007 0.00000 0.00003 0.00020 0.00000 192 2S 0.00115 0.00001 0.00083 0.00239 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S -0.00232 0.00001 -0.00001 -0.00381 0.00000 197 2S -0.00907 -0.00004 -0.00001 -0.01496 0.00020 198 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00014 0.00000 201 19 H 1S 0.04019 -0.00002 0.04707 0.00000 -0.00101 202 2S 0.02566 0.00001 0.04623 0.00010 -0.00261 203 3PX 0.00000 0.00063 0.00000 0.00000 0.00000 204 3PY 0.00167 0.00000 0.00012 0.00000 -0.00005 205 3PZ 0.00000 0.00000 0.00000 0.00060 0.00000 206 20 H 1S -0.00121 -0.00229 0.00009 -0.00006 0.00011 207 2S -0.00273 -0.00991 0.00024 0.00003 0.00076 208 3PX 0.00003 0.00022 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00001 0.00000 -0.00001 0.00000 211 21 H 1S -0.00182 -0.00212 0.00001 -0.00100 -0.00001 212 2S -0.00854 -0.00512 -0.00008 -0.00680 -0.00032 213 3PX 0.00003 0.00005 0.00000 0.00008 0.00000 214 3PY 0.00000 0.00001 -0.00001 0.00001 0.00000 215 3PZ -0.00001 0.00001 0.00000 0.00004 0.00000 216 22 H 1S 0.00000 0.00010 -0.00009 0.00001 0.00000 217 2S 0.00028 0.00089 -0.00006 0.00006 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00012 -0.00011 0.00000 0.00000 222 2S 0.00003 0.00081 -0.00050 0.00038 0.00001 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 4YY 0.00142 182 4ZZ -0.00016 0.00138 183 4XY 0.00000 0.00000 0.00066 184 4XZ 0.00000 0.00000 0.00000 0.00119 185 4YZ 0.00000 0.00000 0.00000 0.00000 0.00079 186 16 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 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 189 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 191 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 192 2S -0.00002 0.00001 0.00000 0.00000 0.00000 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00004 0.00000 0.00000 0.00000 197 2S -0.00020 0.00023 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00510 -0.00110 0.00000 0.00000 0.00001 202 2S 0.00545 -0.00287 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 -0.00005 0.00000 0.00000 204 3PY 0.00008 -0.00004 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S -0.00014 -0.00014 -0.00002 -0.00003 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00005 0.00000 0.00005 0.00000 212 2S -0.00011 0.00072 -0.00001 0.00013 -0.00001 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S -0.00001 0.00001 -0.00001 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S -0.00001 0.00000 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 190 186 16 H 1S 0.22201 187 2S 0.12147 0.17371 188 3PX 0.00000 0.00000 0.00015 189 3PY 0.00000 0.00000 0.00000 0.00048 190 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 191 17 H 1S -0.00001 -0.00078 0.00000 0.00000 0.00000 192 2S -0.00091 -0.00446 0.00000 -0.00001 -0.00004 193 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 194 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 195 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 196 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 197 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 0.00000 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S -0.00001 -0.00041 0.00000 0.00000 0.00000 217 2S -0.00050 -0.00204 -0.00003 -0.00001 0.00000 218 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 -0.00029 0.00000 0.00000 0.00000 222 2S -0.00035 -0.00140 -0.00001 -0.00001 -0.00003 223 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 191 192 193 194 195 191 17 H 1S 0.21997 192 2S 0.11878 0.16653 193 3PX 0.00000 0.00000 0.00021 194 3PY 0.00000 0.00000 0.00000 0.00027 195 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 196 18 H 1S -0.00001 -0.00086 0.00000 0.00000 0.00000 197 2S -0.00086 -0.00545 0.00000 -0.00005 0.00000 198 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 199 3PY 0.00000 -0.00005 0.00000 0.00000 0.00000 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 202 2S 0.00000 -0.00014 0.00000 0.00000 0.00000 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 207 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 0.00002 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 217 2S 0.00003 0.00051 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 196 197 198 199 200 196 18 H 1S 0.21997 197 2S 0.11878 0.16653 198 3PX 0.00000 0.00000 0.00021 199 3PY 0.00000 0.00000 0.00000 0.00027 200 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 201 19 H 1S -0.00001 -0.00091 0.00000 0.00000 0.00000 202 2S -0.00078 -0.00446 0.00000 -0.00001 -0.00002 203 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 204 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 205 3PZ 0.00000 -0.00004 0.00000 0.00000 0.00000 206 20 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 207 2S 0.00003 0.00051 0.00000 0.00000 0.00000 208 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 209 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 212 2S 0.00000 -0.00018 0.00000 0.00000 0.00000 213 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 0.00002 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 201 202 203 204 205 201 19 H 1S 0.22201 202 2S 0.12147 0.17371 203 3PX 0.00000 0.00000 0.00015 204 3PY 0.00000 0.00000 0.00000 0.00048 205 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 206 20 H 1S -0.00001 -0.00041 0.00000 0.00000 0.00000 207 2S -0.00050 -0.00204 -0.00003 -0.00001 0.00000 208 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 209 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 21 H 1S 0.00000 -0.00029 0.00000 0.00000 0.00000 212 2S -0.00035 -0.00140 -0.00001 -0.00001 -0.00003 213 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 214 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 215 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 216 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 217 2S 0.00000 -0.00013 0.00000 0.00000 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 222 2S 0.00000 -0.00016 0.00000 0.00000 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 206 207 208 209 210 206 20 H 1S 0.21885 207 2S 0.11819 0.16485 208 3PX 0.00000 0.00000 0.00033 209 3PY 0.00000 0.00000 0.00000 0.00017 210 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 211 21 H 1S -0.00048 -0.00720 0.00000 0.00000 0.00010 212 2S -0.00777 -0.02291 -0.00008 0.00000 0.00034 213 3PX 0.00004 0.00019 0.00000 0.00000 0.00000 214 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 215 3PZ 0.00007 0.00009 0.00000 0.00000 0.00001 216 22 H 1S -0.00004 -0.00176 0.00000 0.00000 0.00000 217 2S -0.00176 -0.00789 0.00000 -0.00003 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S 0.00000 0.00038 0.00000 0.00000 0.00000 222 2S 0.00035 0.00380 0.00000 -0.00001 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 211 212 213 214 215 211 21 H 1S 0.21882 212 2S 0.12173 0.17825 213 3PX 0.00000 0.00000 0.00015 214 3PY 0.00000 0.00000 0.00000 0.00018 215 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 216 22 H 1S 0.00000 0.00035 0.00000 0.00000 0.00000 217 2S 0.00038 0.00380 0.00000 -0.00001 0.00000 218 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 219 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 221 23 H 1S -0.00003 -0.00160 0.00000 0.00000 0.00000 222 2S -0.00160 -0.00699 0.00000 -0.00003 0.00000 223 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 224 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 216 217 218 219 220 216 22 H 1S 0.21885 217 2S 0.11819 0.16485 218 3PX 0.00000 0.00000 0.00033 219 3PY 0.00000 0.00000 0.00000 0.00017 220 3PZ 0.00000 0.00000 0.00000 0.00000 0.00023 221 23 H 1S -0.00048 -0.00720 0.00000 0.00000 0.00010 222 2S -0.00777 -0.02291 -0.00008 0.00000 0.00034 223 3PX 0.00004 0.00019 0.00000 0.00000 0.00000 224 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 225 3PZ 0.00007 0.00009 0.00000 0.00000 0.00001 221 222 223 224 225 221 23 H 1S 0.21882 222 2S 0.12173 0.17825 223 3PX 0.00000 0.00000 0.00015 224 3PY 0.00000 0.00000 0.00000 0.00018 225 3PZ 0.00000 0.00000 0.00000 0.00000 0.00041 Gross orbital populations: 1 1 1 C 1S 1.99268 2 2S 0.69910 3 2PX 0.60428 4 2PY 0.70725 5 2PZ 0.71003 6 3S 0.47732 7 3PX 0.12206 8 3PY 0.22694 9 3PZ 0.24899 10 4XX 0.00611 11 4YY -0.00216 12 4ZZ -0.00401 13 4XY 0.01069 14 4XZ 0.01515 15 4YZ 0.00728 16 2 O 1S 1.99233 17 2S 0.89205 18 2PX 0.87708 19 2PY 0.96160 20 2PZ 1.07782 21 3S 1.02929 22 3PX 0.47948 23 3PY 0.56862 24 3PZ 0.63846 25 4XX 0.00578 26 4YY -0.00336 27 4ZZ -0.01139 28 4XY 0.00779 29 4XZ 0.00343 30 4YZ 0.00534 31 3 C 1S 1.99200 32 2S 0.71667 33 2PX 0.71457 34 2PY 0.53804 35 2PZ 0.72688 36 3S 0.41159 37 3PX 0.21135 38 3PY 0.09848 39 3PZ 0.22622 40 4XX 0.00117 41 4YY 0.00452 42 4ZZ 0.00067 43 4XY 0.01901 44 4XZ 0.00713 45 4YZ 0.02004 46 4 C 1S 1.99268 47 2S 0.69910 48 2PX 0.60430 49 2PY 0.70726 50 2PZ 0.71004 51 3S 0.47729 52 3PX 0.12205 53 3PY 0.22694 54 3PZ 0.24899 55 4XX 0.00611 56 4YY -0.00216 57 4ZZ -0.00401 58 4XY 0.01069 59 4XZ 0.01515 60 4YZ 0.00728 61 5 H 1S 0.54644 62 2S 0.35579 63 3PX 0.00197 64 3PY 0.00125 65 3PZ 0.00775 66 6 H 1S 0.54664 67 2S 0.34579 68 3PX 0.00745 69 3PY 0.00103 70 3PZ 0.00225 71 7 O 1S 1.99233 72 2S 0.89204 73 2PX 0.87708 74 2PY 0.96159 75 2PZ 1.07783 76 3S 1.02929 77 3PX 0.47948 78 3PY 0.56861 79 3PZ 0.63847 80 4XX 0.00578 81 4YY -0.00336 82 4ZZ -0.01139 83 4XY 0.00779 84 4XZ 0.00343 85 4YZ 0.00534 86 8 H 1S 0.54359 87 2S 0.35263 88 3PX 0.00152 89 3PY 0.00291 90 3PZ 0.00700 91 9 H 1S 0.54358 92 2S 0.35263 93 3PX 0.00152 94 3PY 0.00291 95 3PZ 0.00700 96 10 C 1S 1.99217 97 2S 0.70700 98 2PX 0.57183 99 2PY 0.76745 100 2PZ 0.71639 101 3S 0.51904 102 3PX 0.42026 103 3PY 0.18765 104 3PZ 0.18954 105 4XX -0.02425 106 4YY -0.00101 107 4ZZ -0.00108 108 4XY 0.00588 109 4XZ 0.00254 110 4YZ 0.01320 111 11 C 1S 1.99217 112 2S 0.70700 113 2PX 0.57183 114 2PY 0.76745 115 2PZ 0.71639 116 3S 0.51904 117 3PX 0.42026 118 3PY 0.18764 119 3PZ 0.18955 120 4XX -0.02425 121 4YY -0.00101 122 4ZZ -0.00108 123 4XY 0.00588 124 4XZ 0.00254 125 4YZ 0.01320 126 12 C 1S 1.99303 127 2S 0.68086 128 2PX 0.68387 129 2PY 0.71952 130 2PZ 0.69262 131 3S 0.60392 132 3PX 0.22363 133 3PY 0.27871 134 3PZ 0.23015 135 4XX -0.00578 136 4YY -0.00209 137 4ZZ -0.00387 138 4XY 0.00560 139 4XZ 0.01076 140 4YZ 0.00663 141 13 C 1S 1.99233 142 2S 0.68445 143 2PX 0.69522 144 2PY 0.68221 145 2PZ 0.70968 146 3S 0.58291 147 3PX 0.27664 148 3PY 0.26061 149 3PZ 0.29794 150 4XX -0.00572 151 4YY -0.00467 152 4ZZ -0.00785 153 4XY 0.00668 154 4XZ 0.00641 155 4YZ 0.00640 156 14 C 1S 1.99233 157 2S 0.68445 158 2PX 0.69522 159 2PY 0.68221 160 2PZ 0.70968 161 3S 0.58290 162 3PX 0.27664 163 3PY 0.26061 164 3PZ 0.29795 165 4XX -0.00572 166 4YY -0.00467 167 4ZZ -0.00785 168 4XY 0.00668 169 4XZ 0.00641 170 4YZ 0.00640 171 15 C 1S 1.99303 172 2S 0.68085 173 2PX 0.68385 174 2PY 0.71952 175 2PZ 0.69261 176 3S 0.60395 177 3PX 0.22365 178 3PY 0.27871 179 3PZ 0.23016 180 4XX -0.00578 181 4YY -0.00209 182 4ZZ -0.00387 183 4XY 0.00560 184 4XZ 0.01076 185 4YZ 0.00663 186 16 H 1S 0.53923 187 2S 0.36004 188 3PX 0.00230 189 3PY 0.00763 190 3PZ 0.00211 191 17 H 1S 0.53571 192 2S 0.36501 193 3PX 0.00287 194 3PY 0.00397 195 3PZ 0.00631 196 18 H 1S 0.53571 197 2S 0.36501 198 3PX 0.00287 199 3PY 0.00397 200 3PZ 0.00631 201 19 H 1S 0.53923 202 2S 0.36004 203 3PX 0.00230 204 3PY 0.00763 205 3PZ 0.00211 206 20 H 1S 0.53542 207 2S 0.34846 208 3PX 0.00547 209 3PY 0.00287 210 3PZ 0.00363 211 21 H 1S 0.53529 212 2S 0.35828 213 3PX 0.00239 214 3PY 0.00289 215 3PZ 0.00670 216 22 H 1S 0.53542 217 2S 0.34846 218 3PX 0.00547 219 3PY 0.00287 220 3PZ 0.00363 221 23 H 1S 0.53529 222 2S 0.35828 223 3PX 0.00239 224 3PY 0.00289 225 3PZ 0.00670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.845961 0.238267 -0.057633 0.329736 0.001047 0.003083 2 O 0.238267 8.269525 0.263919 -0.035048 -0.049443 -0.033445 3 C -0.057633 0.263919 4.519342 -0.057631 0.368772 0.374309 4 C 0.329736 -0.035048 -0.057631 4.845947 0.001047 0.003083 5 H 0.001047 -0.049443 0.368772 0.001047 0.705001 -0.071487 6 H 0.003083 -0.033445 0.374309 0.003083 -0.071487 0.660709 7 O -0.035050 -0.049085 0.263919 0.238267 -0.049444 -0.033445 8 H -0.034702 0.002283 0.006043 0.376239 -0.000524 0.000240 9 H 0.376232 -0.040459 0.006042 -0.034701 -0.000524 0.000240 10 C -0.028239 0.005527 0.000892 -0.028182 0.001410 0.000354 11 C -0.028185 -0.000906 0.000893 -0.028243 0.001410 0.000354 12 C -0.049704 0.000160 0.000206 0.340998 0.002621 -0.000425 13 C -0.015524 0.000232 -0.000023 -0.034675 -0.000088 0.000014 14 C -0.034674 0.002762 -0.000023 -0.015522 -0.000088 0.000014 15 C 0.340993 -0.050347 0.000206 -0.049702 0.002621 -0.000424 16 H 0.005621 -0.000067 -0.000354 -0.036912 0.000095 -0.000004 17 H 0.000113 -0.000026 -0.000091 0.002049 0.000338 -0.000003 18 H 0.002049 0.000161 -0.000091 0.000113 0.000338 -0.000003 19 H -0.036905 0.000289 -0.000353 0.005619 0.000095 -0.000004 20 H 0.003676 -0.000066 0.000002 0.000255 0.000001 0.000000 21 H -0.006178 0.000072 -0.000009 0.001464 -0.000003 0.000000 22 H 0.000255 0.000002 0.000002 0.003677 0.000001 0.000000 23 H 0.001464 0.000001 -0.000009 -0.006178 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.035050 -0.034702 0.376232 -0.028239 -0.028185 -0.049704 2 O -0.049085 0.002283 -0.040459 0.005527 -0.000906 0.000160 3 C 0.263919 0.006043 0.006042 0.000892 0.000893 0.000206 4 C 0.238267 0.376239 -0.034701 -0.028182 -0.028243 0.340998 5 H -0.049444 -0.000524 -0.000524 0.001410 0.001410 0.002621 6 H -0.033445 0.000240 0.000240 0.000354 0.000354 -0.000425 7 O 8.269536 -0.040460 0.002283 -0.000907 0.005528 -0.050354 8 H -0.040460 0.658285 -0.006531 0.000918 0.005934 -0.063461 9 H 0.002283 -0.006531 0.658280 0.005932 0.000918 0.002704 10 C -0.000907 0.000918 0.005932 4.897265 0.656940 -0.048448 11 C 0.005528 0.005934 0.000918 0.656940 4.897276 0.358989 12 C -0.050354 -0.063461 0.002704 -0.048448 0.358989 5.048859 13 C 0.002762 -0.001053 0.000630 -0.030020 -0.032232 0.328254 14 C 0.000232 0.000629 -0.001051 -0.032232 -0.030021 -0.045529 15 C 0.000161 0.002704 -0.063453 0.358987 -0.048449 0.006711 16 H 0.000289 -0.004412 -0.000201 0.006467 -0.036533 0.379805 17 H 0.000162 -0.000182 0.000019 -0.045776 0.378766 -0.041197 18 H -0.000026 0.000019 -0.000182 0.378765 -0.045775 0.005271 19 H -0.000067 -0.000200 -0.004410 -0.036533 0.006467 0.000028 20 H 0.000002 0.000021 -0.000221 -0.004838 0.002201 0.001554 21 H 0.000001 -0.000434 0.006513 0.005070 0.001047 0.001109 22 H -0.000066 -0.000221 0.000021 0.002201 -0.004838 -0.025164 23 H 0.000072 0.006515 -0.000434 0.001047 0.005070 -0.035417 13 14 15 16 17 18 1 C -0.015524 -0.034674 0.340993 0.005621 0.000113 0.002049 2 O 0.000232 0.002762 -0.050347 -0.000067 -0.000026 0.000161 3 C -0.000023 -0.000023 0.000206 -0.000354 -0.000091 -0.000091 4 C -0.034675 -0.015522 -0.049702 -0.036912 0.002049 0.000113 5 H -0.000088 -0.000088 0.002621 0.000095 0.000338 0.000338 6 H 0.000014 0.000014 -0.000424 -0.000004 -0.000003 -0.000003 7 O 0.002762 0.000232 0.000161 0.000289 0.000162 -0.000026 8 H -0.001053 0.000629 0.002704 -0.004412 -0.000182 0.000019 9 H 0.000630 -0.001051 -0.063453 -0.000201 0.000019 -0.000182 10 C -0.030020 -0.032232 0.358987 0.006467 -0.045776 0.378765 11 C -0.032232 -0.030021 -0.048449 -0.036533 0.378766 -0.045775 12 C 0.328254 -0.045529 0.006711 0.379805 -0.041197 0.005271 13 C 5.002805 0.353432 -0.045532 -0.035506 0.002772 -0.000058 14 C 0.353432 5.002794 0.328254 0.005418 -0.000058 0.002772 15 C -0.045532 0.328254 5.048864 0.000028 0.005271 -0.041198 16 H -0.035506 0.005418 0.000028 0.639416 -0.006246 -0.000142 17 H 0.002772 -0.000058 0.005271 -0.006246 0.624963 -0.007261 18 H -0.000058 0.002772 -0.041198 -0.000142 -0.007261 0.624962 19 H 0.005418 -0.035508 0.379804 0.000000 -0.000142 -0.006246 20 H -0.030839 0.375635 -0.025165 -0.000139 -0.000010 0.000563 21 H -0.032464 0.369314 -0.035417 -0.000165 0.000019 -0.000182 22 H 0.375634 -0.030840 0.001554 -0.003026 0.000563 -0.000010 23 H 0.369314 -0.032464 0.001109 -0.002122 -0.000182 0.000019 19 20 21 22 23 1 C -0.036905 0.003676 -0.006178 0.000255 0.001464 2 O 0.000289 -0.000066 0.000072 0.000002 0.000001 3 C -0.000353 0.000002 -0.000009 0.000002 -0.000009 4 C 0.005619 0.000255 0.001464 0.003677 -0.006178 5 H 0.000095 0.000001 -0.000003 0.000001 -0.000003 6 H -0.000004 0.000000 0.000000 0.000000 0.000000 7 O -0.000067 0.000002 0.000001 -0.000066 0.000072 8 H -0.000200 0.000021 -0.000434 -0.000221 0.006515 9 H -0.004410 -0.000221 0.006513 0.000021 -0.000434 10 C -0.036533 -0.004838 0.005070 0.002201 0.001047 11 C 0.006467 0.002201 0.001047 -0.004838 0.005070 12 C 0.000028 0.001554 0.001109 -0.025164 -0.035417 13 C 0.005418 -0.030839 -0.032464 0.375634 0.369314 14 C -0.035508 0.375635 0.369314 -0.030840 -0.032464 15 C 0.379804 -0.025165 -0.035417 0.001554 0.001109 16 H 0.000000 -0.000139 -0.000165 -0.003026 -0.002122 17 H -0.000142 -0.000010 0.000019 0.000563 -0.000182 18 H -0.006246 0.000563 -0.000182 -0.000010 0.000019 19 H 0.639411 -0.003025 -0.002123 -0.000139 -0.000165 20 H -0.003025 0.620817 -0.037588 -0.011497 0.004504 21 H -0.002123 -0.037588 0.641261 0.004504 -0.010267 22 H -0.000139 -0.011497 0.004504 0.620816 -0.037587 23 H -0.000165 0.004504 -0.010267 -0.037587 0.641261 Mulliken charges: 1 1 C 0.178296 2 O -0.524307 3 C 0.311671 4 C 0.178299 5 H 0.086804 6 H 0.096838 7 O -0.524311 8 H 0.092350 9 H 0.092351 10 C -0.066602 11 C -0.066610 12 C -0.117571 13 C -0.183251 14 C -0.183246 15 C -0.117582 16 H 0.088689 17 H 0.086137 18 H 0.086139 19 H 0.088688 20 H 0.104156 21 H 0.094454 22 H 0.104156 23 H 0.094453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270647 2 O -0.524307 3 C 0.495313 4 C 0.270649 7 O -0.524311 10 C 0.019537 11 C 0.019527 12 C -0.028882 13 C 0.015358 14 C 0.015364 15 C -0.028895 APT charges: 1 1 C 0.431491 2 O -0.686310 3 C 0.832149 4 C 0.431484 5 H -0.090103 6 H -0.077503 7 O -0.686311 8 H -0.068003 9 H -0.068003 10 C -0.037392 11 C -0.037392 12 C 0.047040 13 C 0.088341 14 C 0.088339 15 C 0.047047 16 H -0.040703 17 H 0.013517 18 H 0.013520 19 H -0.040705 20 H -0.039203 21 H -0.041049 22 H -0.039202 23 H -0.041048 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.363488 2 O -0.686310 3 C 0.664543 4 C 0.363481 7 O -0.686311 10 C -0.023873 11 C -0.023874 12 C 0.006337 13 C 0.008091 14 C 0.008088 15 C 0.006342 Electronic spatial extent (au): = 1342.6862 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6822 Y= 0.0000 Z= 0.0836 Tot= 1.6842 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8167 YY= -66.7493 ZZ= -62.2196 XY= 0.0000 XZ= 2.0029 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8882 YY= -1.8207 ZZ= 2.7089 XY= 0.0000 XZ= 2.0029 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.2542 YYY= 0.0002 ZZZ= -1.3498 XYY= -6.8260 XXY= -0.0006 XXZ= 3.2425 XZZ= 5.0586 YZZ= 0.0000 YYZ= 1.5621 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -893.8327 YYYY= -445.9163 ZZZZ= -350.4093 XXXY= -0.0012 XXXZ= 5.8832 YYYX= 0.0012 YYYZ= -0.0008 ZZZX= -2.2339 ZZZY= 0.0003 XXYY= -250.1066 XXZZ= -222.9506 YYZZ= -128.8284 XXYZ= -0.0006 YYXZ= -0.7140 ZZXY= 0.0004 N-N= 6.749840476206D+02 E-N=-2.515262510988D+03 KE= 4.960499192874D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148461 29.025958 2 O -19.148456 29.025961 3 O -10.271175 15.889132 4 O -10.238024 15.887186 5 O -10.237837 15.895344 6 O -10.192485 15.895652 7 O -10.192456 15.886036 8 O -10.189131 15.883604 9 O -10.188951 15.890435 10 O -10.182366 15.875603 11 O -10.181514 15.889358 12 O -1.079132 2.273349 13 O -0.988715 2.736339 14 O -0.863635 1.367429 15 O -0.752058 1.615482 16 O -0.751048 1.503959 17 O -0.742416 1.493921 18 O -0.639374 1.700170 19 O -0.613703 1.657060 20 O -0.594263 1.498690 21 O -0.592611 1.389898 22 O -0.528135 1.003751 23 O -0.498776 1.576543 24 O -0.496779 1.187492 25 O -0.482622 1.451646 26 O -0.463037 1.150807 27 O -0.437557 1.467514 28 O -0.424994 1.182133 29 O -0.409608 1.245809 30 O -0.399620 1.352894 31 O -0.392351 1.551432 32 O -0.380123 1.273079 33 O -0.377317 1.415839 34 O -0.348875 1.568281 35 O -0.344644 1.575011 36 O -0.325663 2.227575 37 O -0.308785 1.462173 38 O -0.302125 1.576687 39 O -0.262354 1.602664 40 O -0.257694 2.133822 41 O -0.232329 1.739244 42 V 0.016547 1.383392 43 V 0.076170 0.907671 44 V 0.097203 1.294748 45 V 0.116810 0.925127 46 V 0.126001 1.675543 47 V 0.139271 1.040246 48 V 0.145135 1.230799 49 V 0.145352 1.295832 50 V 0.161638 1.279871 51 V 0.163189 1.447301 52 V 0.164756 1.448597 53 V 0.183835 1.229704 54 V 0.185342 1.253325 55 V 0.194982 1.327236 56 V 0.205804 1.744931 57 V 0.211012 1.604814 58 V 0.223376 1.662841 59 V 0.228123 1.347825 60 V 0.237369 2.261400 61 V 0.239501 1.333747 62 V 0.256136 1.660071 63 V 0.282538 1.896414 64 V 0.315303 2.137672 65 V 0.343500 1.936099 66 V 0.409890 1.788233 67 V 0.412478 2.582493 68 V 0.476659 1.580088 69 V 0.504497 2.094183 70 V 0.523526 1.907489 71 V 0.530280 1.886754 72 V 0.539340 2.601709 73 V 0.555766 2.122979 74 V 0.559526 2.310060 75 V 0.580696 1.857442 76 V 0.593820 2.440533 77 V 0.602894 2.251726 78 V 0.613618 2.506168 79 V 0.633800 2.056577 80 V 0.637166 2.724080 81 V 0.651458 2.559593 82 V 0.678096 2.272929 83 V 0.683726 2.597599 84 V 0.696951 2.278268 85 V 0.722349 2.105797 86 V 0.744587 2.243230 87 V 0.789378 2.405757 88 V 0.791570 2.454360 89 V 0.805059 2.665928 90 V 0.806397 2.345656 91 V 0.819546 2.417679 92 V 0.829797 2.638063 93 V 0.835362 2.546996 94 V 0.839631 2.460691 95 V 0.843039 2.259629 96 V 0.852304 2.575963 97 V 0.871226 2.305088 98 V 0.877885 2.768698 99 V 0.881919 2.488844 100 V 0.905546 2.446717 101 V 0.917033 2.643873 102 V 0.930413 2.607223 103 V 0.939234 2.626257 104 V 0.952655 2.451989 105 V 0.957969 2.499294 106 V 0.998092 2.575085 107 V 1.043858 2.708594 108 V 1.074406 2.471379 109 V 1.099023 2.574197 110 V 1.125098 2.524713 111 V 1.159559 2.435459 112 V 1.185690 2.793259 113 V 1.203551 2.245102 114 V 1.244469 2.387281 115 V 1.251806 2.333440 116 V 1.287073 2.625572 117 V 1.366491 2.958558 118 V 1.375198 2.792970 119 V 1.430180 2.564141 120 V 1.452945 2.569441 121 V 1.464800 2.585739 122 V 1.521589 2.630669 123 V 1.521952 2.700530 124 V 1.612580 2.793393 125 V 1.618749 2.681092 126 V 1.631501 2.810168 127 V 1.637457 2.771685 128 V 1.643371 2.872111 129 V 1.682921 2.962677 130 V 1.706839 2.875917 131 V 1.714436 3.034804 132 V 1.747408 2.993272 133 V 1.770001 2.839079 134 V 1.776535 2.944935 135 V 1.790338 3.058909 136 V 1.835854 3.312554 137 V 1.866267 3.019212 138 V 1.879743 3.315438 139 V 1.896128 3.223280 140 V 1.899438 3.310519 141 V 1.923982 3.145414 142 V 1.955568 3.316010 143 V 1.960930 3.254986 144 V 1.962212 3.307449 145 V 1.971920 3.466318 146 V 1.973565 3.570846 147 V 2.004207 3.209463 148 V 2.017543 3.474629 149 V 2.043421 3.286673 150 V 2.047060 3.384141 151 V 2.066529 3.157765 152 V 2.094352 3.422351 153 V 2.117153 3.600708 154 V 2.120036 3.305777 155 V 2.174603 3.710989 156 V 2.192331 3.354743 157 V 2.217023 3.471518 158 V 2.231009 3.393951 159 V 2.240244 3.450470 160 V 2.275082 3.328731 161 V 2.293130 3.620649 162 V 2.319889 3.648763 163 V 2.344606 3.699051 164 V 2.355003 3.551877 165 V 2.357236 3.610584 166 V 2.375420 3.497233 167 V 2.404449 3.683921 168 V 2.412229 3.357812 169 V 2.445327 3.494097 170 V 2.448552 3.516128 171 V 2.475153 3.367603 172 V 2.488406 3.563540 173 V 2.489482 3.874350 174 V 2.529807 3.740768 175 V 2.552905 3.683176 176 V 2.553109 3.775966 177 V 2.580180 3.602078 178 V 2.597999 3.943048 179 V 2.603738 3.781489 180 V 2.624195 3.930271 181 V 2.634924 3.875727 182 V 2.645474 3.974537 183 V 2.669282 4.020271 184 V 2.714478 3.991881 185 V 2.729678 3.929529 186 V 2.736417 3.866701 187 V 2.763444 4.051310 188 V 2.775906 4.140827 189 V 2.780175 3.890662 190 V 2.791703 3.922869 191 V 2.805348 4.134698 192 V 2.837247 4.107790 193 V 2.837874 4.131684 194 V 2.898454 4.249226 195 V 2.919679 4.536470 196 V 2.926115 4.345920 197 V 2.942636 4.219221 198 V 2.968523 4.238140 199 V 3.018128 4.225030 200 V 3.025772 4.362234 201 V 3.099647 4.734633 202 V 3.237842 5.118580 203 V 3.241973 4.987040 204 V 3.267684 5.029719 205 V 3.280622 5.025343 206 V 3.324175 4.967694 207 V 3.365875 5.089876 208 V 3.407583 5.395908 209 V 3.420877 5.010932 210 V 3.435918 5.306133 211 V 3.438040 5.145225 212 V 3.463000 5.157347 213 V 3.548612 5.184195 214 V 3.683136 5.671661 215 V 4.069835 10.862228 216 V 4.308115 10.761055 217 V 4.320627 9.859312 218 V 4.404257 10.045377 219 V 4.462239 10.167989 220 V 4.562783 10.508742 221 V 4.616564 9.941167 222 V 4.711265 10.563191 223 V 4.787232 10.679763 224 V 4.852449 11.056712 225 V 5.182386 12.038698 Total kinetic energy from orbitals= 4.960499192874D+02 Exact polarizability: 92.529 0.001 88.033 4.596 0.000 85.804 Approx polarizability: 122.975 0.002 143.887 5.993 0.000 127.398 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 --- -6.1731 0.0001 0.0004 0.0005 9.4918 9.6891 Low frequencies --- 81.7060 181.3796 221.3419 Diagonal vibrational polarizability: 11.7636225 3.6587688 7.3891027 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 -- 81.7059 181.3747 221.3415 Red. masses -- 4.7963 2.3107 1.8428 Frc consts -- 0.0189 0.0448 0.0532 IR Inten -- 0.0593 6.1729 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 2 8 -0.04 0.03 0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 3 6 0.00 0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 4 6 -0.03 -0.04 -0.05 0.00 0.00 -0.05 0.01 0.04 0.02 5 1 0.00 0.40 0.00 -0.63 0.00 0.16 0.00 0.07 0.00 6 1 0.00 0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 7 8 0.04 0.03 -0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 8 1 -0.18 -0.10 -0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 9 1 0.18 -0.10 0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 10 6 -0.06 -0.12 -0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 11 6 0.06 -0.12 0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 12 6 0.06 -0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 13 6 0.00 0.07 0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 14 6 0.00 0.07 -0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 15 6 -0.06 -0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 16 1 0.12 -0.04 0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 17 1 0.10 -0.17 0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 18 1 -0.10 -0.17 -0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 19 1 -0.12 -0.04 -0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 20 1 -0.05 0.00 -0.25 0.02 0.00 0.09 0.01 0.19 0.42 21 1 0.10 0.22 -0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 22 1 0.05 0.00 0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 23 1 -0.10 0.22 0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 4 5 6 A A A Frequencies -- 223.5439 340.7499 349.3503 Red. masses -- 4.2728 4.5493 2.4984 Frc consts -- 0.1258 0.3112 0.1796 IR Inten -- 5.9507 0.1441 0.9589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 2 8 -0.10 -0.02 0.20 -0.21 -0.04 0.10 -0.07 0.00 -0.01 3 6 0.01 0.00 0.03 0.00 -0.12 0.00 -0.08 0.00 -0.01 4 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 5 1 0.26 0.00 0.06 0.00 -0.02 0.00 -0.07 0.00 -0.02 6 1 -0.04 0.00 -0.19 0.00 -0.32 0.00 -0.08 0.00 -0.02 7 8 -0.10 0.02 0.20 0.21 -0.04 -0.10 -0.07 0.00 -0.01 8 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 9 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 10 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 11 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 12 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 13 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 14 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 15 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 16 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 17 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.04 18 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.04 19 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 20 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 21 1 -0.21 0.00 0.04 0.16 -0.12 -0.06 0.34 0.00 -0.15 22 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 23 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 7 8 9 A A A Frequencies -- 408.1007 482.8511 567.6754 Red. masses -- 4.3939 3.6616 4.1675 Frc consts -- 0.4312 0.5030 0.7913 IR Inten -- 0.3863 1.3558 1.0359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.07 0.05 0.03 0.00 0.10 0.09 -0.04 -0.08 2 8 -0.05 0.10 -0.06 0.16 0.01 -0.05 0.10 -0.07 0.03 3 6 0.00 0.04 0.00 0.12 0.00 0.04 0.00 0.00 0.00 4 6 0.08 0.07 -0.05 0.03 0.00 0.10 -0.09 -0.04 0.08 5 1 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.01 0.00 6 1 0.00 -0.02 0.00 0.14 0.00 0.15 0.00 0.13 0.00 7 8 0.05 0.10 0.06 0.16 -0.01 -0.05 -0.10 -0.07 -0.03 8 1 0.15 0.04 -0.06 0.04 -0.04 0.09 -0.21 0.03 0.12 9 1 -0.15 0.04 0.06 0.04 0.04 0.09 0.21 0.03 -0.12 10 6 -0.26 -0.03 0.05 0.03 0.00 0.00 -0.14 0.16 -0.14 11 6 0.26 -0.03 -0.05 0.03 0.00 0.00 0.14 0.16 0.14 12 6 0.13 -0.05 -0.05 -0.15 -0.02 0.01 -0.03 0.05 0.16 13 6 0.09 -0.12 0.01 -0.19 -0.01 -0.07 0.04 -0.08 0.05 14 6 -0.09 -0.12 -0.01 -0.19 0.01 -0.07 -0.04 -0.08 -0.05 15 6 -0.13 -0.05 0.05 -0.15 0.02 0.01 0.03 0.05 -0.16 16 1 0.01 -0.05 -0.04 -0.22 -0.01 0.01 -0.06 0.06 -0.05 17 1 0.52 0.00 -0.09 0.49 0.00 -0.03 0.30 0.03 0.22 18 1 -0.52 0.00 0.09 0.49 0.00 -0.03 -0.30 0.03 -0.22 19 1 -0.01 -0.05 0.04 -0.22 0.01 0.01 0.06 0.06 0.05 20 1 -0.15 -0.06 -0.06 -0.18 -0.02 -0.08 0.10 -0.07 0.19 21 1 -0.04 -0.12 -0.02 -0.14 -0.02 -0.06 -0.30 -0.09 -0.03 22 1 0.15 -0.06 0.06 -0.18 0.02 -0.08 -0.10 -0.07 -0.19 23 1 0.04 -0.12 0.02 -0.14 0.02 -0.06 0.30 -0.09 0.03 10 11 12 A A A Frequencies -- 640.7778 652.2371 734.3362 Red. masses -- 5.7624 4.1189 1.7762 Frc consts -- 1.3940 1.0324 0.5643 IR Inten -- 1.0343 0.0468 36.7472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.19 -0.06 -0.09 -0.06 -0.04 0.01 0.05 2 8 0.01 0.01 -0.03 -0.04 0.07 -0.03 0.00 0.06 -0.01 3 6 0.00 0.00 -0.01 0.00 0.08 0.00 0.03 0.00 0.03 4 6 -0.08 0.05 0.19 0.06 -0.09 0.06 -0.04 -0.01 0.05 5 1 -0.02 0.00 -0.01 0.00 0.04 0.00 0.06 0.00 0.03 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 0.00 7 8 0.01 -0.01 -0.03 0.04 0.07 0.03 0.00 -0.06 -0.01 8 1 -0.07 -0.17 0.10 0.00 -0.05 0.08 -0.01 -0.05 0.03 9 1 -0.07 0.17 0.10 0.00 -0.05 -0.08 -0.01 0.05 0.03 10 6 -0.04 -0.01 -0.23 0.16 0.10 -0.07 0.13 0.00 -0.03 11 6 -0.04 0.01 -0.23 -0.16 0.10 0.07 0.13 0.00 -0.03 12 6 -0.02 0.30 0.00 0.15 -0.07 0.03 0.01 0.03 0.01 13 6 0.12 0.04 0.07 0.17 -0.08 0.08 -0.07 0.01 -0.03 14 6 0.12 -0.04 0.07 -0.17 -0.08 -0.08 -0.07 -0.01 -0.03 15 6 -0.02 -0.30 0.00 -0.15 -0.07 -0.03 0.01 -0.03 0.01 16 1 -0.06 0.30 0.04 0.13 -0.06 -0.16 0.02 0.03 0.01 17 1 0.22 -0.22 -0.10 -0.38 0.09 0.10 -0.65 -0.03 0.05 18 1 0.22 0.22 -0.10 0.38 0.09 -0.10 -0.65 0.03 0.05 19 1 -0.06 -0.30 0.04 -0.13 -0.06 0.16 0.02 -0.03 0.01 20 1 0.09 0.09 0.11 -0.28 0.01 -0.19 -0.10 -0.07 -0.11 21 1 -0.04 0.03 0.05 -0.11 0.02 -0.12 0.03 0.02 -0.05 22 1 0.09 -0.09 0.11 0.28 0.01 0.19 -0.10 0.07 -0.11 23 1 -0.04 -0.03 0.05 0.11 0.02 0.12 0.03 -0.02 -0.05 13 14 15 A A A Frequencies -- 743.6221 788.7671 811.4113 Red. masses -- 6.6199 2.0818 4.8026 Frc consts -- 2.1568 0.7631 1.8630 IR Inten -- 4.6491 4.7079 6.4085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.14 -0.03 -0.02 0.07 0.14 0.03 0.20 0.09 2 8 -0.05 0.38 -0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 3 6 0.14 0.00 0.12 -0.04 0.00 -0.03 0.00 -0.03 0.00 4 6 -0.07 -0.14 -0.03 -0.02 -0.07 0.14 -0.03 0.20 -0.09 5 1 0.39 0.00 0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 6 1 0.11 0.00 -0.04 -0.04 0.00 0.00 0.00 0.30 0.00 7 8 -0.05 -0.38 -0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 8 1 0.00 -0.01 0.02 -0.11 -0.22 0.09 -0.06 0.23 -0.09 9 1 0.00 0.01 0.02 -0.11 0.22 0.09 0.06 0.23 0.09 10 6 -0.08 0.00 -0.01 0.02 0.00 0.00 0.05 -0.04 0.08 11 6 -0.08 0.00 -0.01 0.02 0.00 0.00 -0.05 -0.04 -0.08 12 6 0.01 -0.05 -0.02 0.05 -0.09 -0.05 0.06 0.04 -0.03 13 6 0.06 0.00 0.02 0.02 -0.02 -0.08 0.17 -0.05 0.05 14 6 0.06 0.00 0.02 0.02 0.02 -0.08 -0.17 -0.05 -0.05 15 6 0.01 0.05 -0.02 0.05 0.09 -0.05 -0.06 0.04 0.03 16 1 0.12 -0.06 -0.08 0.09 -0.09 -0.10 -0.21 0.05 0.10 17 1 0.39 0.03 -0.06 -0.03 0.06 -0.05 -0.18 0.04 -0.13 18 1 0.39 -0.03 -0.06 -0.03 -0.06 -0.05 0.18 0.04 0.13 19 1 0.12 0.06 -0.08 0.09 0.09 -0.10 0.21 0.05 -0.10 20 1 0.09 0.03 0.08 0.18 0.21 0.32 -0.30 0.05 -0.18 21 1 0.00 -0.01 0.03 -0.32 -0.25 0.05 -0.06 0.03 -0.09 22 1 0.09 -0.03 0.08 0.18 -0.21 0.32 0.30 0.05 0.18 23 1 0.00 0.01 0.03 -0.32 0.25 0.05 0.06 0.03 0.09 16 17 18 A A A Frequencies -- 831.4552 857.4158 862.9856 Red. masses -- 2.2280 2.7224 2.1574 Frc consts -- 0.9075 1.1792 0.9467 IR Inten -- 0.2038 4.2516 9.2569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.07 -0.06 -0.01 0.16 0.02 0.08 0.03 2 8 0.00 -0.03 -0.01 0.03 0.01 -0.02 -0.02 -0.02 0.00 3 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.02 4 6 0.00 -0.07 0.07 0.06 -0.01 -0.16 0.02 -0.08 0.03 5 1 -0.06 0.00 -0.02 0.00 0.01 0.00 -0.06 0.00 -0.03 6 1 0.00 0.00 0.02 0.00 -0.03 0.00 -0.02 0.00 0.00 7 8 0.00 0.03 -0.01 -0.03 0.01 0.02 -0.02 0.02 0.00 8 1 -0.06 -0.15 0.05 0.15 -0.23 -0.26 -0.03 -0.17 0.00 9 1 -0.06 0.15 0.05 -0.15 -0.23 0.26 -0.02 0.17 0.00 10 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 -0.04 0.00 0.01 11 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 -0.04 0.00 0.01 12 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 0.11 0.03 0.00 13 6 0.02 -0.08 0.11 -0.03 -0.05 -0.01 -0.10 0.14 0.00 14 6 0.02 0.08 0.11 0.03 -0.05 0.01 -0.10 -0.14 0.00 15 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 0.11 -0.03 0.00 16 1 -0.06 -0.12 -0.12 0.06 0.15 0.00 0.46 0.03 -0.01 17 1 -0.03 0.03 -0.13 -0.12 -0.30 0.31 0.20 -0.03 0.01 18 1 -0.03 -0.03 -0.13 0.12 -0.30 -0.31 0.20 0.03 0.01 19 1 -0.06 0.12 -0.12 -0.05 0.15 0.00 0.46 -0.03 -0.01 20 1 -0.04 -0.24 -0.23 0.09 -0.13 0.06 -0.11 -0.34 -0.16 21 1 0.36 0.35 -0.02 0.08 -0.14 0.04 0.07 0.05 -0.09 22 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 -0.11 0.34 -0.16 23 1 0.36 -0.35 -0.02 -0.08 -0.14 -0.04 0.07 -0.05 -0.09 19 20 21 A A A Frequencies -- 912.9039 956.8472 973.8474 Red. masses -- 2.3509 2.3617 1.3532 Frc consts -- 1.1544 1.2739 0.7561 IR Inten -- 11.9978 0.0168 1.0227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.02 0.05 0.02 0.00 0.00 0.01 2 8 -0.02 0.06 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 3 6 0.00 -0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 4 6 0.00 0.00 -0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 5 1 0.00 -0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 6 1 0.00 -0.25 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 7 8 0.02 0.06 0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 8 1 0.00 -0.17 -0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 1 0.00 -0.17 0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 10 6 0.00 0.02 0.01 0.01 -0.04 0.15 0.11 0.00 -0.04 11 6 0.00 0.02 -0.01 0.01 0.04 0.15 -0.11 0.00 0.04 12 6 -0.10 -0.06 0.03 -0.02 0.11 -0.13 -0.02 -0.01 -0.02 13 6 0.04 0.02 0.12 0.01 -0.07 0.02 0.03 0.01 -0.01 14 6 -0.04 0.02 -0.12 0.01 0.07 0.02 -0.03 0.01 0.01 15 6 0.10 -0.06 -0.03 -0.02 -0.11 -0.13 0.02 -0.01 0.02 16 1 -0.26 -0.06 0.03 -0.10 0.12 -0.41 -0.07 0.00 -0.05 17 1 -0.07 0.09 -0.05 0.00 0.04 0.17 0.68 -0.05 0.01 18 1 0.07 0.09 0.05 0.00 -0.04 0.17 -0.68 -0.05 -0.01 19 1 0.26 -0.06 -0.03 -0.10 -0.12 -0.41 0.07 0.00 0.05 20 1 0.10 0.10 0.16 0.00 0.00 -0.06 -0.08 0.02 -0.06 21 1 -0.42 0.12 -0.13 -0.07 0.30 -0.07 0.04 0.03 0.00 22 1 -0.10 0.10 -0.16 0.00 0.00 -0.06 0.08 0.02 0.06 23 1 0.42 0.12 0.13 -0.07 -0.30 -0.07 -0.04 0.03 0.00 22 23 24 A A A Frequencies -- 994.2191 997.6468 1000.4276 Red. masses -- 3.1073 4.9145 2.1530 Frc consts -- 1.8096 2.8819 1.2696 IR Inten -- 51.9811 9.8626 3.3912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 0.02 -0.02 -0.01 2 8 -0.05 -0.11 -0.04 0.05 -0.14 -0.01 0.02 0.04 0.01 3 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 -0.07 0.00 4 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 -0.02 -0.02 0.01 5 1 0.00 0.15 0.00 0.18 0.00 0.18 0.00 -0.02 0.00 6 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 -0.11 0.00 7 8 0.05 -0.11 0.04 0.05 0.15 -0.01 -0.02 0.04 -0.01 8 1 0.39 0.00 0.00 -0.27 -0.19 -0.13 -0.12 -0.05 0.01 9 1 -0.39 0.00 0.00 -0.27 0.19 -0.13 0.12 -0.05 -0.01 10 6 0.02 -0.02 0.06 0.01 -0.01 0.02 0.06 -0.01 0.12 11 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 -0.06 -0.01 -0.12 12 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 0.09 0.08 0.08 13 6 0.00 -0.01 0.08 0.07 0.07 0.02 -0.04 -0.05 0.05 14 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 0.04 -0.05 -0.05 15 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 -0.09 0.08 -0.08 16 1 -0.18 0.05 0.11 0.17 0.00 -0.14 0.32 0.07 0.27 17 1 0.11 0.04 -0.11 -0.07 0.04 0.00 0.15 0.17 -0.26 18 1 -0.11 0.04 0.11 -0.07 -0.04 0.00 -0.15 0.17 0.26 19 1 0.18 0.05 -0.11 0.17 0.00 -0.14 -0.32 0.07 -0.27 20 1 0.14 0.00 0.14 -0.01 0.11 0.01 0.21 -0.14 0.17 21 1 -0.25 0.02 -0.08 0.07 -0.17 0.05 -0.12 -0.13 -0.01 22 1 -0.14 0.00 -0.14 -0.01 -0.11 0.01 -0.21 -0.14 -0.17 23 1 0.25 0.02 0.08 0.07 0.17 0.05 0.12 -0.13 0.01 25 26 27 A A A Frequencies -- 1032.5565 1047.1031 1051.9979 Red. masses -- 3.9040 2.6894 2.4070 Frc consts -- 2.4524 1.7373 1.5695 IR Inten -- 0.7422 7.1063 9.2154 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 -0.06 -0.11 0.05 2 8 -0.04 0.05 -0.01 0.02 -0.02 0.00 0.02 0.02 0.00 3 6 0.00 -0.02 0.00 0.05 0.00 0.06 -0.01 0.00 0.00 4 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 -0.06 0.11 0.05 5 1 0.00 -0.07 0.00 0.13 0.00 0.07 0.05 0.00 0.01 6 1 0.00 -0.20 0.00 0.04 0.00 0.00 -0.02 0.00 -0.05 7 8 0.04 0.05 0.01 0.02 0.02 0.00 0.02 -0.02 0.00 8 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 0.01 0.22 0.09 9 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 0.01 -0.22 0.09 10 6 -0.04 -0.09 0.08 -0.03 0.00 0.01 0.01 -0.01 0.05 11 6 0.04 -0.09 -0.08 -0.03 0.00 0.01 0.01 0.01 0.05 12 6 -0.10 0.21 -0.05 0.15 0.00 -0.02 -0.03 -0.04 -0.12 13 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 0.04 0.15 0.02 14 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 0.04 -0.15 0.02 15 6 0.10 0.21 0.05 0.15 0.00 -0.02 -0.03 0.04 -0.12 16 1 -0.26 0.22 -0.14 0.14 0.00 -0.06 -0.16 -0.04 -0.12 17 1 -0.05 -0.18 -0.02 0.13 0.02 -0.02 -0.04 0.25 -0.10 18 1 0.05 -0.18 0.02 0.13 -0.02 -0.02 -0.04 -0.25 -0.10 19 1 0.26 0.22 0.15 0.14 0.00 -0.06 -0.16 0.04 -0.12 20 1 -0.24 0.00 -0.15 0.06 -0.06 -0.01 0.21 -0.45 0.08 21 1 0.05 0.01 -0.04 -0.17 0.37 -0.12 0.05 -0.05 -0.02 22 1 0.24 0.00 0.15 0.06 0.06 0.00 0.21 0.45 0.08 23 1 -0.05 0.01 0.04 -0.17 -0.37 -0.12 0.05 0.05 -0.02 28 29 30 A A A Frequencies -- 1105.6795 1109.1908 1136.2273 Red. masses -- 6.1815 1.7860 2.6270 Frc consts -- 4.4525 1.2946 1.9982 IR Inten -- 17.8490 0.0105 155.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.03 0.17 0.00 0.03 -0.06 0.09 -0.05 0.02 2 8 -0.17 -0.07 -0.09 0.01 0.01 0.02 -0.10 -0.05 -0.10 3 6 0.00 0.20 0.00 0.00 -0.03 0.00 0.07 0.00 0.23 4 6 -0.35 0.03 -0.17 0.00 0.03 0.06 0.09 0.05 0.02 5 1 0.00 -0.31 0.00 0.00 -0.03 0.00 0.56 0.00 0.27 6 1 0.00 -0.10 0.00 0.00 0.08 0.00 -0.10 0.00 -0.35 7 8 0.17 -0.07 0.09 -0.01 0.01 -0.02 -0.10 0.05 -0.10 8 1 -0.22 0.26 -0.08 0.00 0.14 0.10 0.00 -0.22 -0.09 9 1 0.22 0.26 0.08 0.00 0.14 -0.10 0.00 0.22 -0.09 10 6 0.03 -0.01 -0.03 0.01 -0.04 -0.01 -0.01 0.00 0.00 11 6 -0.03 -0.01 0.03 -0.01 -0.04 0.01 -0.01 0.00 0.00 12 6 0.06 -0.01 -0.02 0.02 0.01 -0.11 0.03 0.00 0.00 13 6 0.00 -0.02 0.02 -0.05 0.00 0.11 -0.01 0.00 -0.01 14 6 0.00 -0.02 -0.02 0.05 0.00 -0.11 -0.01 0.00 -0.01 15 6 -0.06 -0.01 0.02 -0.02 0.01 0.11 0.03 0.00 0.00 16 1 0.28 -0.01 -0.13 0.16 0.02 -0.45 -0.22 0.00 0.20 17 1 0.03 0.02 0.00 0.01 -0.19 0.11 0.02 0.04 -0.02 18 1 -0.03 0.02 0.00 -0.01 -0.19 -0.11 0.02 -0.04 -0.02 19 1 -0.28 -0.01 0.13 -0.16 0.02 0.45 -0.22 0.00 0.20 20 1 -0.01 0.06 0.03 0.17 0.13 0.18 0.07 -0.14 0.03 21 1 -0.05 -0.07 0.00 -0.26 -0.10 -0.05 -0.03 0.02 -0.02 22 1 0.01 0.06 -0.03 -0.17 0.13 -0.18 0.07 0.14 0.03 23 1 0.05 -0.07 0.00 0.25 -0.10 0.05 -0.03 -0.02 -0.02 31 32 33 A A A Frequencies -- 1147.7039 1169.8031 1190.6675 Red. masses -- 1.0388 1.3337 1.8321 Frc consts -- 0.8062 1.0753 1.5303 IR Inten -- 1.8104 12.9498 121.8353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 2 8 0.01 0.01 0.01 -0.04 0.01 0.02 -0.10 -0.01 -0.04 3 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.14 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 5 1 -0.06 0.00 -0.02 -0.39 0.00 -0.12 -0.27 0.00 -0.05 6 1 0.02 0.00 0.05 0.26 0.00 0.44 0.23 0.00 0.33 7 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.10 0.01 -0.04 8 1 0.05 -0.15 -0.07 -0.03 -0.19 -0.10 -0.04 0.36 0.18 9 1 0.05 0.15 -0.07 -0.03 0.19 -0.10 -0.04 -0.36 0.18 10 6 0.00 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 11 6 0.00 0.02 0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 12 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.02 13 6 0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.01 0.02 0.02 14 6 0.01 0.01 0.00 -0.01 0.01 -0.02 0.01 -0.02 0.02 15 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.02 16 1 0.07 0.01 0.30 -0.30 0.00 0.17 0.29 0.01 -0.17 17 1 -0.02 0.49 -0.31 0.02 -0.10 0.06 -0.03 0.09 -0.04 18 1 -0.02 -0.49 -0.31 0.02 0.10 0.06 -0.03 -0.09 -0.04 19 1 0.07 -0.01 0.30 -0.30 0.00 0.17 0.29 -0.01 -0.17 20 1 -0.05 0.09 -0.03 0.16 -0.24 0.08 -0.13 0.18 -0.06 21 1 -0.08 0.13 -0.04 -0.04 0.03 -0.03 -0.04 0.06 -0.01 22 1 -0.05 -0.09 -0.03 0.16 0.24 0.08 -0.13 -0.18 -0.06 23 1 -0.08 -0.13 -0.04 -0.04 -0.03 -0.03 -0.04 -0.06 -0.01 34 35 36 A A A Frequencies -- 1205.5101 1216.8689 1254.3245 Red. masses -- 1.2526 1.0653 1.2577 Frc consts -- 1.0725 0.9294 1.1659 IR Inten -- 2.9616 0.1936 0.0897 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 2 8 0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 -0.01 3 6 -0.02 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 5 1 0.04 0.00 0.01 0.00 0.68 0.00 0.00 0.01 0.00 6 1 -0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 -0.02 0.00 7 8 0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 0.01 8 1 0.02 0.02 0.01 -0.01 0.09 0.04 -0.10 -0.16 -0.03 9 1 0.02 -0.02 0.01 0.01 0.09 -0.04 0.10 -0.16 0.03 10 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 13 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 14 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 15 6 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 16 1 0.21 -0.04 0.29 0.01 0.00 -0.04 -0.41 0.00 0.15 17 1 -0.04 -0.23 0.14 0.00 -0.01 0.00 0.00 0.03 -0.01 18 1 -0.04 0.23 0.14 0.00 -0.01 0.00 0.00 0.03 0.01 19 1 0.21 0.04 0.29 -0.01 0.00 0.04 0.41 0.00 -0.15 20 1 0.10 -0.06 0.05 0.00 0.01 0.00 -0.09 0.38 -0.01 21 1 -0.30 0.40 -0.15 0.00 -0.01 0.00 0.07 -0.31 0.08 22 1 0.10 0.06 0.05 0.00 0.01 0.00 0.09 0.38 0.01 23 1 -0.30 -0.40 -0.15 0.00 -0.01 0.00 -0.07 -0.31 -0.08 37 38 39 A A A Frequencies -- 1265.2400 1276.5605 1317.5891 Red. masses -- 1.6966 1.3510 1.3854 Frc consts -- 1.6002 1.2971 1.4170 IR Inten -- 1.7142 0.8585 0.3932 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 2 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 3 6 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.05 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 5 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 6 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 7 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 8 1 -0.19 0.23 0.13 -0.11 -0.03 0.00 -0.01 0.55 0.20 9 1 -0.19 -0.23 0.13 0.11 -0.03 0.00 0.01 0.55 -0.20 10 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 11 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 12 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 13 6 0.01 -0.01 -0.04 -0.05 -0.01 -0.06 0.02 0.03 0.01 14 6 0.01 0.01 -0.04 0.05 -0.01 0.06 -0.02 0.03 -0.01 15 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 16 1 -0.14 0.06 -0.23 -0.40 0.02 -0.25 -0.21 0.02 -0.13 17 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.02 -0.01 18 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.02 0.01 19 1 -0.14 -0.06 -0.23 0.40 0.02 0.25 0.21 0.02 0.13 20 1 0.26 -0.31 0.14 0.11 -0.19 0.02 0.02 -0.01 0.01 21 1 -0.15 0.10 -0.06 -0.17 0.41 -0.08 0.14 -0.18 0.06 22 1 0.26 0.31 0.14 -0.11 -0.19 -0.02 -0.02 -0.01 -0.01 23 1 -0.15 -0.10 -0.06 0.17 0.41 0.08 -0.14 -0.18 -0.06 40 41 42 A A A Frequencies -- 1334.6938 1348.0056 1350.7065 Red. masses -- 1.3331 1.2355 1.4632 Frc consts -- 1.3992 1.3228 1.5728 IR Inten -- 0.2614 1.9180 0.4048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.03 0.02 0.01 -0.05 0.02 0.03 2 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 3 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.01 -0.03 -0.02 0.01 0.05 0.02 -0.03 5 1 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.10 0.00 6 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.15 0.00 7 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 8 1 -0.10 -0.18 -0.06 0.50 0.10 0.01 -0.22 -0.08 -0.05 9 1 0.10 -0.18 0.06 0.50 -0.10 0.01 0.22 -0.08 0.05 10 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 11 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 12 6 0.01 -0.02 0.01 -0.03 0.02 0.00 -0.04 0.02 0.10 13 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.03 -0.02 14 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.03 0.02 15 6 -0.01 -0.02 -0.01 -0.03 -0.02 0.00 0.04 0.02 -0.10 16 1 -0.09 -0.01 -0.24 0.24 0.01 0.12 0.18 0.03 -0.44 17 1 -0.01 0.25 -0.15 0.00 0.00 0.00 0.00 0.12 -0.12 18 1 0.01 0.25 0.15 0.00 0.00 0.00 0.00 0.12 0.12 19 1 0.09 -0.01 0.24 0.24 -0.01 0.12 -0.18 0.03 0.44 20 1 0.21 -0.33 0.12 0.20 -0.21 0.12 -0.19 0.32 -0.11 21 1 0.20 -0.27 0.09 0.16 -0.16 0.07 0.02 -0.01 0.01 22 1 -0.21 -0.33 -0.12 0.20 0.21 0.12 0.19 0.32 0.11 23 1 -0.20 -0.27 -0.09 0.16 0.16 0.07 -0.02 -0.01 -0.01 43 44 45 A A A Frequencies -- 1360.9555 1368.0995 1406.9725 Red. masses -- 1.2708 1.4325 1.4885 Frc consts -- 1.3868 1.5798 1.7361 IR Inten -- 0.0262 2.4044 1.4014 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.03 0.10 0.01 -0.04 -0.06 0.00 2 8 0.03 0.02 0.03 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 -0.05 0.00 0.02 -0.03 -0.10 0.01 -0.04 0.06 0.00 5 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.03 0.00 0.01 6 1 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.03 0.00 0.05 7 8 -0.03 0.02 -0.03 -0.01 0.02 -0.02 -0.01 0.00 -0.01 8 1 0.54 0.02 -0.02 0.34 0.30 0.16 0.41 -0.18 -0.14 9 1 -0.54 0.02 0.02 0.34 -0.30 0.16 0.41 0.18 -0.14 10 6 0.00 -0.04 -0.06 0.00 0.01 0.00 0.00 -0.01 -0.03 11 6 0.00 -0.04 0.06 0.00 -0.01 0.00 0.00 0.01 -0.03 12 6 0.02 0.02 0.02 0.06 0.00 -0.02 0.01 -0.04 0.11 13 6 -0.02 -0.02 -0.01 0.00 0.05 0.01 0.01 0.05 -0.01 14 6 0.02 -0.02 0.01 0.00 -0.05 0.01 0.01 -0.05 -0.01 15 6 -0.02 0.02 -0.02 0.06 0.00 -0.02 0.01 0.04 0.11 16 1 -0.01 0.02 -0.12 -0.40 0.00 0.13 0.01 -0.03 -0.41 17 1 -0.02 0.31 -0.18 0.01 -0.02 0.01 0.00 0.02 -0.05 18 1 0.02 0.31 0.18 0.01 0.02 0.01 0.00 -0.02 -0.05 19 1 0.01 0.02 0.12 -0.40 0.00 0.13 0.01 0.03 -0.41 20 1 -0.06 0.09 -0.04 -0.15 0.16 -0.08 -0.02 0.07 0.02 21 1 -0.04 0.03 -0.01 -0.07 0.09 -0.04 -0.16 0.20 -0.09 22 1 0.06 0.09 0.04 -0.15 -0.16 -0.08 -0.02 -0.07 0.02 23 1 0.04 0.03 0.01 -0.07 -0.09 -0.04 -0.16 -0.20 -0.09 46 47 48 A A A Frequencies -- 1421.4802 1448.3541 1501.6536 Red. masses -- 1.6461 1.2821 1.0791 Frc consts -- 1.9598 1.5846 1.4337 IR Inten -- 0.7103 9.9292 0.4170 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 2 8 0.01 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 4 6 -0.04 0.03 0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 5 1 0.00 -0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 6 1 0.00 -0.13 0.00 0.00 0.61 0.00 0.00 -0.01 0.00 7 8 -0.01 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 8 1 0.34 -0.17 -0.10 0.20 0.08 0.01 -0.05 0.02 0.01 9 1 -0.34 -0.17 0.10 -0.20 0.08 -0.01 0.05 0.02 -0.01 10 6 0.01 0.05 0.11 0.00 0.00 0.00 0.00 -0.01 -0.01 11 6 -0.01 0.05 -0.11 0.00 0.00 0.00 0.00 -0.01 0.01 12 6 0.01 -0.04 0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 13 6 0.01 0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 14 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 15 6 -0.01 -0.04 -0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 16 1 -0.01 -0.04 -0.23 -0.04 0.00 0.01 0.01 0.01 0.01 17 1 0.01 -0.40 0.19 0.00 -0.02 0.01 0.00 0.03 -0.01 18 1 -0.01 -0.40 -0.19 0.00 -0.02 -0.01 0.00 0.03 0.01 19 1 0.01 -0.04 0.22 0.04 0.00 -0.01 -0.01 0.01 -0.01 20 1 0.00 -0.06 -0.05 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 21 1 0.07 -0.19 0.07 -0.01 -0.02 0.01 -0.43 -0.23 0.13 22 1 0.00 -0.06 0.05 0.02 0.00 0.03 0.13 -0.24 0.41 23 1 -0.07 -0.19 -0.07 0.01 -0.02 -0.01 0.43 -0.23 -0.13 49 50 51 A A A Frequencies -- 1520.8600 1565.4323 1690.9045 Red. masses -- 1.0949 1.0959 5.7664 Frc consts -- 1.4921 1.5823 9.7138 IR Inten -- 3.4665 3.7444 1.2399 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 2 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 5 1 0.01 0.00 0.00 0.70 0.00 0.05 -0.04 0.00 0.00 6 1 0.00 0.00 0.01 0.15 0.00 0.69 -0.01 0.00 -0.04 7 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 8 1 0.03 -0.01 0.00 -0.02 0.01 0.01 -0.05 0.02 0.02 9 1 0.03 0.01 0.00 -0.02 -0.01 0.01 -0.05 -0.02 0.02 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.46 0.06 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.46 0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 13 6 0.04 -0.04 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 14 6 0.04 0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 16 1 0.02 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.07 -0.28 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 19 1 0.02 0.01 -0.01 0.00 0.00 0.01 -0.02 -0.07 -0.28 20 1 -0.12 -0.24 -0.41 0.00 0.00 0.00 0.02 0.00 0.05 21 1 -0.42 -0.24 0.14 0.01 0.00 0.00 0.07 0.00 -0.01 22 1 -0.12 0.24 -0.41 0.00 0.00 0.00 0.02 0.00 0.05 23 1 -0.42 0.24 0.14 0.01 0.00 0.00 0.07 0.00 -0.01 52 53 54 A A A Frequencies -- 3001.9435 3037.2344 3042.5788 Red. masses -- 1.0614 1.0848 1.0683 Frc consts -- 5.6354 5.8962 5.8265 IR Inten -- 106.8229 2.9127 31.1503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.05 0.00 0.01 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.02 -0.05 0.00 0.01 -0.02 5 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.35 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.03 0.05 -0.25 0.61 0.02 -0.08 0.21 9 1 0.00 0.01 0.03 -0.05 -0.25 -0.61 -0.02 -0.08 -0.21 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.04 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.06 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.06 0.00 20 1 0.00 0.00 0.00 0.06 0.03 -0.04 -0.20 -0.08 0.14 21 1 0.00 0.00 0.00 0.01 0.07 0.21 -0.03 -0.21 -0.58 22 1 0.00 0.00 0.00 -0.06 0.03 0.04 0.20 -0.08 -0.14 23 1 0.00 0.00 0.00 -0.01 0.07 -0.21 0.03 -0.21 0.58 55 56 57 A A A Frequencies -- 3050.9259 3056.4893 3062.0978 Red. masses -- 1.0820 1.0731 1.1023 Frc consts -- 5.9341 5.9063 6.0896 IR Inten -- 8.0776 96.8401 87.7889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 0.01 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.00 0.01 -0.03 0.00 0.02 -0.07 0.00 0.04 4 6 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 -0.01 0.02 5 1 0.01 0.00 -0.11 0.01 0.00 -0.14 0.02 0.00 -0.29 6 1 0.19 0.00 -0.05 0.30 0.00 -0.08 0.82 0.00 -0.23 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.04 -0.22 0.53 0.02 -0.11 0.27 -0.02 0.10 -0.24 9 1 0.04 0.22 0.53 0.02 0.11 0.27 -0.02 -0.10 -0.24 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.01 -0.01 0.01 14 6 0.01 0.01 0.02 -0.02 -0.02 -0.03 0.01 0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.02 0.00 0.00 0.11 0.00 0.00 -0.07 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 20 1 -0.11 -0.05 0.08 0.21 0.09 -0.14 -0.06 -0.02 0.04 21 1 -0.01 -0.12 -0.32 0.02 0.18 0.49 -0.01 -0.04 -0.11 22 1 -0.11 0.05 0.08 0.21 -0.09 -0.14 -0.06 0.02 0.04 23 1 -0.01 0.12 -0.32 0.02 -0.18 0.49 -0.01 0.04 -0.11 58 59 60 A A A Frequencies -- 3092.6745 3096.5304 3097.9078 Red. masses -- 1.0976 1.0888 1.0885 Frc consts -- 6.1854 6.1513 6.1548 IR Inten -- 7.0740 59.5519 7.8186 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 0.01 2 8 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 0.01 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 0.02 0.00 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.03 0.00 -0.01 0.04 0.00 0.04 -0.09 9 1 0.00 -0.01 -0.03 0.00 -0.01 -0.04 0.00 -0.04 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 13 6 0.04 -0.01 -0.04 -0.02 0.01 0.02 0.00 0.00 0.01 14 6 -0.04 -0.01 0.04 0.02 0.01 -0.02 0.00 0.00 0.01 15 6 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.06 0.00 16 1 -0.01 -0.36 -0.01 -0.01 -0.60 -0.02 0.01 0.69 0.02 17 1 0.00 0.01 0.02 0.00 0.03 0.03 0.00 -0.03 -0.03 18 1 0.00 0.01 -0.02 0.00 0.03 -0.03 0.00 0.03 -0.03 19 1 0.01 -0.36 0.01 0.01 -0.60 0.02 0.01 -0.69 0.02 20 1 0.44 0.19 -0.28 -0.28 -0.12 0.18 0.02 0.01 -0.01 21 1 -0.02 -0.09 -0.23 0.01 0.03 0.08 -0.01 -0.04 -0.11 22 1 -0.44 0.19 0.28 0.28 -0.12 -0.18 0.02 -0.01 -0.01 23 1 0.02 -0.09 0.23 -0.01 0.03 -0.08 -0.01 0.04 -0.11 61 62 63 A A A Frequencies -- 3112.0380 3183.4341 3205.8532 Red. masses -- 1.1011 1.0858 1.1023 Frc consts -- 6.2828 6.4832 6.6750 IR Inten -- 43.5830 6.2427 23.9946 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 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 11 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 0.04 0.00 17 1 0.00 0.00 0.00 0.04 0.39 0.58 0.04 0.40 0.58 18 1 0.00 0.00 0.00 -0.04 0.39 -0.58 0.04 -0.40 0.58 19 1 0.00 0.08 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 20 1 0.50 0.22 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 -0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.50 -0.22 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 0.11 -0.27 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 8 and mass 15.99491 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 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 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 -- 884.176921552.331791703.18313 X 0.99968 0.00000 0.02534 Y 0.00000 1.00000 -0.00001 Z -0.02534 0.00001 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09796 0.05580 0.05085 Rotational constants (GHZ): 2.04115 1.16260 1.05963 Zero-point vibrational energy 523368.9 (Joules/Mol) 125.08816 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.56 260.96 318.46 321.63 490.26 (Kelvin) 502.64 587.17 694.71 816.76 921.94 938.42 1056.54 1069.91 1134.86 1167.44 1196.28 1233.63 1241.64 1313.46 1376.69 1401.15 1430.46 1435.39 1439.39 1485.62 1506.55 1513.59 1590.82 1595.88 1634.78 1651.29 1683.08 1713.10 1734.46 1750.80 1804.69 1820.40 1836.68 1895.71 1920.32 1939.48 1943.36 1958.11 1968.39 2024.32 2045.19 2083.86 2160.54 2188.18 2252.31 2432.83 4319.12 4369.90 4377.59 4389.60 4397.60 4405.67 4449.66 4455.21 4457.19 4477.52 4580.25 4612.50 Zero-point correction= 0.199341 (Hartree/Particle) Thermal correction to Energy= 0.207487 Thermal correction to Enthalpy= 0.208432 Thermal correction to Gibbs Free Energy= 0.166359 Sum of electronic and zero-point Energies= -500.403152 Sum of electronic and thermal Energies= -500.395006 Sum of electronic and thermal Enthalpies= -500.394061 Sum of electronic and thermal Free Energies= -500.436134 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.200 33.929 88.550 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 128.423 27.968 18.345 Vibration 1 0.600 1.962 3.849 Vibration 2 0.630 1.865 2.314 Vibration 3 0.648 1.809 1.948 Vibration 4 0.649 1.805 1.930 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.577 1.169 Vibration 7 0.773 1.453 0.933 Vibration 8 0.839 1.288 0.702 Vibration 9 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.302315D-76 -76.519540 -176.192751 Total V=0 0.148119D+16 15.170609 34.931619 Vib (Bot) 0.749276D-90 -90.125358 -207.521306 Vib (Bot) 1 0.251987D+01 0.401379 0.924209 Vib (Bot) 2 0.110685D+01 0.044090 0.101521 Vib (Bot) 3 0.893155D+00 -0.049073 -0.112995 Vib (Bot) 4 0.883531D+00 -0.053778 -0.123829 Vib (Bot) 5 0.544672D+00 -0.263865 -0.607571 Vib (Bot) 6 0.528345D+00 -0.277083 -0.638007 Vib (Bot) 7 0.434141D+00 -0.362369 -0.834386 Vib (Bot) 8 0.345525D+00 -0.461520 -1.062690 Vib (Bot) 9 0.271737D+00 -0.565851 -1.302919 Vib (V=0) 0.367106D+02 1.564791 3.603065 Vib (V=0) 1 0.306900D+01 0.486997 1.121352 Vib (V=0) 2 0.171455D+01 0.234149 0.539149 Vib (V=0) 3 0.152358D+01 0.182867 0.421066 Vib (V=0) 4 0.151520D+01 0.180469 0.415546 Vib (V=0) 5 0.123937D+01 0.093201 0.214603 Vib (V=0) 6 0.122743D+01 0.088995 0.204919 Vib (V=0) 7 0.116218D+01 0.065272 0.150295 Vib (V=0) 8 0.110777D+01 0.044451 0.102351 Vib (V=0) 9 0.106907D+01 0.029006 0.066790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547317D+06 5.738239 13.212783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032879 -0.000079692 0.000020126 2 8 -0.000056333 0.000025914 -0.000025824 3 6 0.000057918 0.000000701 0.000083183 4 6 0.000053706 0.000064558 0.000002132 5 1 -0.000015236 -0.000000207 -0.000022438 6 1 -0.000023005 -0.000000161 -0.000023440 7 8 -0.000050509 -0.000026247 -0.000025064 8 1 -0.000017585 0.000007970 -0.000000742 9 1 -0.000019846 -0.000010144 0.000002207 10 6 0.000030805 -0.000039789 -0.000038767 11 6 0.000027234 0.000041105 -0.000034012 12 6 0.000001652 0.000002898 0.000043739 13 6 -0.000012968 -0.000004380 -0.000002551 14 6 -0.000007479 0.000004950 -0.000006300 15 6 0.000027334 0.000010247 0.000024329 16 1 0.000000290 0.000002348 -0.000001168 17 1 -0.000020688 0.000003932 0.000002907 18 1 -0.000021415 -0.000003602 0.000003051 19 1 0.000003723 -0.000000657 -0.000003811 20 1 0.000009497 -0.000002250 -0.000003176 21 1 -0.000004923 0.000001593 0.000004629 22 1 0.000009396 0.000002889 -0.000003633 23 1 -0.000004448 -0.000001975 0.000004626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083183 RMS 0.000026599 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050118 RMS 0.000010713 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00159 0.00352 0.00472 0.01046 0.01356 Eigenvalues --- 0.01917 0.02186 0.02583 0.02721 0.03330 Eigenvalues --- 0.03834 0.03993 0.04032 0.04166 0.04275 Eigenvalues --- 0.04514 0.04919 0.05561 0.05920 0.06278 Eigenvalues --- 0.06713 0.06726 0.07706 0.07989 0.08395 Eigenvalues --- 0.08585 0.08731 0.09483 0.09743 0.10435 Eigenvalues --- 0.10699 0.11000 0.11075 0.11404 0.12301 Eigenvalues --- 0.17036 0.17319 0.19549 0.20255 0.22015 Eigenvalues --- 0.22873 0.23928 0.24503 0.24562 0.26968 Eigenvalues --- 0.27481 0.29648 0.30096 0.31377 0.32148 Eigenvalues --- 0.32834 0.32900 0.33245 0.33486 0.33877 Eigenvalues --- 0.33944 0.34001 0.34214 0.34837 0.35940 Eigenvalues --- 0.36035 0.39891 0.53161 Angle between quadratic step and forces= 64.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021951 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69353 -0.00005 0.00000 -0.00021 -0.00021 2.69333 R2 2.93546 0.00005 0.00000 0.00030 0.00030 2.93576 R3 2.07282 0.00000 0.00000 0.00001 0.00001 2.07283 R4 2.92780 -0.00004 0.00000 -0.00015 -0.00015 2.92765 R5 2.67194 0.00001 0.00000 0.00007 0.00007 2.67201 R6 2.07887 -0.00002 0.00000 -0.00010 -0.00010 2.07878 R7 2.07304 -0.00002 0.00000 -0.00008 -0.00008 2.07296 R8 2.67194 0.00001 0.00000 0.00007 0.00007 2.67201 R9 2.69353 -0.00005 0.00000 -0.00020 -0.00020 2.69333 R10 2.07282 0.00001 0.00000 0.00001 0.00001 2.07283 R11 2.92762 0.00000 0.00000 0.00003 0.00003 2.92765 R12 2.52940 0.00004 0.00000 0.00006 0.00006 2.52946 R13 2.85539 -0.00003 0.00000 -0.00013 -0.00013 2.85525 R14 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R15 2.85539 -0.00003 0.00000 -0.00014 -0.00014 2.85525 R16 2.05198 0.00000 0.00000 0.00001 0.00001 2.05199 R17 2.94229 0.00001 0.00000 0.00009 0.00009 2.94239 R18 2.06592 0.00000 0.00000 0.00001 0.00001 2.06592 R19 2.93979 0.00001 0.00000 -0.00002 -0.00002 2.93978 R20 2.06597 -0.00001 0.00000 -0.00002 -0.00002 2.06595 R21 2.07222 0.00000 0.00000 -0.00001 -0.00001 2.07221 R22 2.94229 0.00001 0.00000 0.00010 0.00010 2.94239 R23 2.06597 -0.00001 0.00000 -0.00002 -0.00002 2.06595 R24 2.07222 0.00000 0.00000 -0.00001 -0.00001 2.07221 R25 2.06592 0.00000 0.00000 0.00001 0.00001 2.06592 A1 1.83132 -0.00001 0.00000 -0.00007 -0.00007 1.83125 A2 1.87447 0.00001 0.00000 0.00014 0.00014 1.87461 A3 1.98502 0.00000 0.00000 0.00004 0.00004 1.98506 A4 1.95346 0.00001 0.00000 0.00007 0.00007 1.95353 A5 1.91144 0.00000 0.00000 -0.00002 -0.00002 1.91142 A6 1.90793 -0.00001 0.00000 -0.00015 -0.00015 1.90778 A7 1.89777 0.00001 0.00000 0.00005 0.00005 1.89782 A8 1.92913 0.00000 0.00000 0.00002 0.00002 1.92915 A9 1.90007 0.00000 0.00000 -0.00010 -0.00010 1.89997 A10 1.88484 -0.00002 0.00000 -0.00017 -0.00017 1.88467 A11 1.91984 0.00002 0.00000 0.00032 0.00032 1.92016 A12 1.92913 0.00000 0.00000 0.00002 0.00002 1.92915 A13 1.90007 0.00000 0.00000 -0.00010 -0.00010 1.89997 A14 1.83132 -0.00001 0.00000 -0.00007 -0.00007 1.83125 A15 1.95346 0.00001 0.00000 0.00007 0.00007 1.95353 A16 1.91146 0.00000 0.00000 -0.00004 -0.00004 1.91142 A17 1.87447 0.00001 0.00000 0.00014 0.00014 1.87461 A18 1.98501 0.00000 0.00000 0.00005 0.00005 1.98506 A19 1.90791 -0.00001 0.00000 -0.00013 -0.00013 1.90778 A20 1.89777 0.00001 0.00000 0.00005 0.00005 1.89782 A21 1.99727 0.00001 0.00000 0.00003 0.00003 1.99730 A22 2.16441 0.00000 0.00000 -0.00002 -0.00002 2.16440 A23 2.12150 -0.00001 0.00000 -0.00001 -0.00001 2.12149 A24 1.99728 0.00000 0.00000 0.00002 0.00002 1.99730 A25 2.16440 0.00000 0.00000 -0.00001 -0.00001 2.16440 A26 2.12149 0.00000 0.00000 -0.00001 -0.00001 2.12149 A27 1.89930 0.00000 0.00000 0.00013 0.00013 1.89943 A28 1.85163 -0.00001 0.00000 -0.00005 -0.00005 1.85158 A29 1.91601 0.00000 0.00000 -0.00001 -0.00001 1.91600 A30 1.88962 0.00000 0.00000 -0.00010 -0.00010 1.88951 A31 1.96480 0.00000 0.00000 0.00004 0.00004 1.96484 A32 1.93859 0.00000 0.00000 -0.00001 -0.00001 1.93858 A33 1.90892 0.00000 0.00000 0.00000 0.00000 1.90892 A34 1.90650 -0.00001 0.00000 -0.00005 -0.00005 1.90645 A35 1.91186 0.00000 0.00000 0.00003 0.00003 1.91189 A36 1.93701 0.00000 0.00000 0.00006 0.00006 1.93706 A37 1.93449 0.00000 0.00000 -0.00001 -0.00001 1.93448 A38 1.86444 0.00000 0.00000 -0.00003 -0.00003 1.86441 A39 1.90891 0.00000 0.00000 0.00001 0.00001 1.90892 A40 1.93702 0.00000 0.00000 0.00005 0.00005 1.93707 A41 1.93449 0.00000 0.00000 0.00000 0.00000 1.93448 A42 1.90651 0.00000 0.00000 -0.00006 -0.00006 1.90645 A43 1.91186 0.00000 0.00000 0.00003 0.00003 1.91189 A44 1.86444 0.00000 0.00000 -0.00003 -0.00003 1.86441 A45 1.89927 0.00000 0.00000 0.00015 0.00015 1.89943 A46 1.85161 0.00000 0.00000 -0.00003 -0.00003 1.85158 A47 1.91604 0.00000 0.00000 -0.00004 -0.00004 1.91600 A48 1.88961 -0.00001 0.00000 -0.00010 -0.00010 1.88951 A49 1.96480 0.00000 0.00000 0.00004 0.00004 1.96484 A50 1.93860 0.00000 0.00000 -0.00001 -0.00001 1.93858 D1 0.22636 0.00000 0.00000 0.00031 0.00031 0.22667 D2 2.30753 0.00001 0.00000 0.00042 0.00042 2.30795 D3 -1.86217 0.00001 0.00000 0.00036 0.00036 -1.86181 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.02740 0.00001 0.00000 0.00015 0.00015 2.02756 D6 -2.13699 0.00000 0.00000 0.00000 0.00000 -2.13699 D7 -2.02740 -0.00001 0.00000 -0.00016 -0.00016 -2.02756 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.11880 -0.00001 0.00000 -0.00016 -0.00016 2.11864 D10 2.13699 0.00000 0.00000 0.00000 0.00000 2.13699 D11 -2.11879 0.00001 0.00000 0.00015 0.00015 -2.11864 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 1.09595 0.00000 0.00000 0.00002 0.00002 1.09597 D14 3.12564 -0.00001 0.00000 -0.00004 -0.00004 3.12560 D15 -1.06151 -0.00001 0.00000 -0.00010 -0.00010 -1.06160 D16 -0.94652 0.00000 0.00000 0.00010 0.00010 -0.94642 D17 1.08316 0.00000 0.00000 0.00004 0.00004 1.08320 D18 -3.10398 0.00000 0.00000 -0.00002 -0.00002 -3.10400 D19 -3.09255 0.00000 0.00000 0.00012 0.00012 -3.09243 D20 -1.06287 0.00000 0.00000 0.00006 0.00006 -1.06280 D21 1.03317 0.00000 0.00000 0.00000 0.00000 1.03318 D22 1.73442 -0.00001 0.00000 -0.00057 -0.00057 1.73385 D23 -2.43824 0.00002 0.00000 -0.00022 -0.00022 -2.43847 D24 -0.37785 0.00000 0.00000 -0.00049 -0.00049 -0.37834 D25 0.37785 0.00000 0.00000 0.00049 0.00049 0.37834 D26 -1.73442 0.00001 0.00000 0.00057 0.00057 -1.73385 D27 2.43824 -0.00002 0.00000 0.00022 0.00022 2.43847 D28 -0.22637 0.00000 0.00000 -0.00031 -0.00031 -0.22667 D29 -2.30754 -0.00001 0.00000 -0.00041 -0.00041 -2.30795 D30 1.86218 -0.00001 0.00000 -0.00038 -0.00038 1.86181 D31 0.94653 0.00000 0.00000 -0.00011 -0.00011 0.94642 D32 -1.08318 0.00000 0.00000 -0.00003 -0.00003 -1.08320 D33 3.10398 0.00000 0.00000 0.00002 0.00002 3.10400 D34 -1.09595 0.00000 0.00000 -0.00003 -0.00003 -1.09597 D35 -3.12566 0.00001 0.00000 0.00006 0.00006 -3.12560 D36 1.06150 0.00001 0.00000 0.00010 0.00010 1.06160 D37 3.09257 0.00000 0.00000 -0.00014 -0.00014 3.09243 D38 1.06286 0.00000 0.00000 -0.00006 -0.00006 1.06280 D39 -1.03317 0.00000 0.00000 -0.00001 -0.00001 -1.03318 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 -3.14004 -0.00001 0.00000 -0.00091 -0.00091 -3.14095 D42 3.14002 0.00001 0.00000 0.00093 0.00093 3.14095 D43 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D44 0.99727 0.00000 0.00000 -0.00005 -0.00005 0.99722 D45 -1.00788 0.00000 0.00000 -0.00004 -0.00004 -1.00793 D46 3.12538 0.00000 0.00000 0.00002 0.00002 3.12540 D47 -2.14279 -0.00001 0.00000 -0.00096 -0.00096 -2.14375 D48 2.13524 -0.00001 0.00000 -0.00095 -0.00095 2.13429 D49 -0.01468 -0.00001 0.00000 -0.00088 -0.00088 -0.01556 D50 -0.99733 0.00000 0.00000 0.00011 0.00011 -0.99722 D51 1.00786 0.00000 0.00000 0.00006 0.00006 1.00793 D52 -3.12541 0.00000 0.00000 0.00001 0.00001 -3.12540 D53 2.14276 0.00001 0.00000 0.00099 0.00099 2.14375 D54 -2.13524 0.00001 0.00000 0.00095 0.00095 -2.13429 D55 0.01467 0.00001 0.00000 0.00089 0.00089 0.01556 D56 1.08152 0.00000 0.00000 0.00002 0.00002 1.08154 D57 -3.07850 0.00000 0.00000 0.00006 0.00006 -3.07844 D58 -1.04191 0.00000 0.00000 0.00002 0.00002 -1.04190 D59 -0.95471 0.00000 0.00000 -0.00005 -0.00005 -0.95476 D60 1.16845 0.00000 0.00000 -0.00001 -0.00001 1.16844 D61 -3.07815 0.00000 0.00000 -0.00006 -0.00006 -3.07821 D62 -3.12040 0.00000 0.00000 -0.00003 -0.00003 -3.12043 D63 -0.99724 0.00000 0.00000 0.00001 0.00001 -0.99723 D64 1.03935 0.00000 0.00000 -0.00003 -0.00003 1.03932 D65 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D66 2.10465 0.00000 0.00000 -0.00002 -0.00002 2.10463 D67 -2.10973 -0.00001 0.00000 -0.00003 -0.00003 -2.10976 D68 -2.10467 0.00000 0.00000 0.00004 0.00004 -2.10463 D69 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D70 2.06879 0.00000 0.00000 0.00000 0.00000 2.06879 D71 2.10972 0.00000 0.00000 0.00004 0.00004 2.10976 D72 -2.06880 0.00000 0.00000 0.00001 0.00001 -2.06879 D73 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D74 -1.08145 -0.00001 0.00000 -0.00010 -0.00010 -1.08154 D75 0.95475 0.00000 0.00000 0.00002 0.00002 0.95476 D76 3.12044 0.00000 0.00000 -0.00002 -0.00002 3.12043 D77 3.07857 0.00000 0.00000 -0.00013 -0.00013 3.07844 D78 -1.16843 0.00000 0.00000 -0.00001 -0.00001 -1.16844 D79 0.99727 0.00000 0.00000 -0.00004 -0.00004 0.99723 D80 1.04197 0.00000 0.00000 -0.00007 -0.00007 1.04190 D81 3.07817 0.00000 0.00000 0.00004 0.00004 3.07820 D82 -1.03932 0.00000 0.00000 0.00001 0.00001 -1.03932 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001383 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-9.208613D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4254 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.5534 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0969 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4139 -DE/DX = 0.0 ! ! R6 R(3,5) 1.1001 -DE/DX = 0.0 ! ! R7 R(3,6) 1.097 -DE/DX = 0.0 ! ! R8 R(3,7) 1.4139 -DE/DX = 0.0 ! ! R9 R(4,7) 1.4254 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0969 -DE/DX = 0.0 ! ! R11 R(4,12) 1.5492 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3385 -DE/DX = 0.0 ! ! R13 R(10,15) 1.511 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0859 -DE/DX = 0.0 ! ! R15 R(11,12) 1.511 -DE/DX = 0.0 ! ! R16 R(11,17) 1.0859 -DE/DX = 0.0 ! ! R17 R(12,13) 1.557 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0932 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5557 -DE/DX = 0.0 ! ! R20 R(13,22) 1.0933 -DE/DX = 0.0 ! ! R21 R(13,23) 1.0966 -DE/DX = 0.0 ! ! R22 R(14,15) 1.557 -DE/DX = 0.0 ! ! R23 R(14,20) 1.0933 -DE/DX = 0.0 ! ! R24 R(14,21) 1.0966 -DE/DX = 0.0 ! ! R25 R(15,19) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,4) 104.927 -DE/DX = 0.0 ! ! A2 A(2,1,9) 107.3994 -DE/DX = 0.0 ! ! A3 A(2,1,15) 113.7331 -DE/DX = 0.0 ! ! A4 A(4,1,9) 111.925 -DE/DX = 0.0 ! ! A5 A(4,1,15) 109.5176 -DE/DX = 0.0 ! ! A6 A(9,1,15) 109.3162 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.7344 -DE/DX = 0.0 ! ! A8 A(2,3,5) 110.5311 -DE/DX = 0.0 ! ! A9 A(2,3,6) 108.8661 -DE/DX = 0.0 ! ! A10 A(2,3,7) 107.9933 -DE/DX = 0.0 ! ! A11 A(5,3,6) 109.9988 -DE/DX = 0.0 ! ! A12 A(5,3,7) 110.531 -DE/DX = 0.0 ! ! A13 A(6,3,7) 108.8661 -DE/DX = 0.0 ! ! A14 A(1,4,7) 104.9271 -DE/DX = 0.0 ! ! A15 A(1,4,8) 111.9253 -DE/DX = 0.0 ! ! A16 A(1,4,12) 109.5185 -DE/DX = 0.0 ! ! A17 A(7,4,8) 107.3993 -DE/DX = 0.0 ! ! A18 A(7,4,12) 113.7327 -DE/DX = 0.0 ! ! A19 A(8,4,12) 109.3154 -DE/DX = 0.0 ! ! A20 A(3,7,4) 108.7345 -DE/DX = 0.0 ! ! A21 A(11,10,15) 114.4352 -DE/DX = 0.0 ! ! A22 A(11,10,18) 124.0117 -DE/DX = 0.0 ! ! A23 A(15,10,18) 121.553 -DE/DX = 0.0 ! ! A24 A(10,11,12) 114.436 -DE/DX = 0.0 ! ! A25 A(10,11,17) 124.0113 -DE/DX = 0.0 ! ! A26 A(12,11,17) 121.5527 -DE/DX = 0.0 ! ! A27 A(4,12,11) 108.8219 -DE/DX = 0.0 ! ! A28 A(4,12,13) 106.0904 -DE/DX = 0.0 ! ! A29 A(4,12,16) 109.7792 -DE/DX = 0.0 ! ! A30 A(11,12,13) 108.267 -DE/DX = 0.0 ! ! A31 A(11,12,16) 112.5745 -DE/DX = 0.0 ! ! A32 A(13,12,16) 111.0731 -DE/DX = 0.0 ! ! A33 A(12,13,14) 109.373 -DE/DX = 0.0 ! ! A34 A(12,13,22) 109.2346 -DE/DX = 0.0 ! ! A35 A(12,13,23) 109.5417 -DE/DX = 0.0 ! ! A36 A(14,13,22) 110.9822 -DE/DX = 0.0 ! ! A37 A(14,13,23) 110.8384 -DE/DX = 0.0 ! ! A38 A(22,13,23) 106.8244 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.3724 -DE/DX = 0.0 ! ! A40 A(13,14,20) 110.9829 -DE/DX = 0.0 ! ! A41 A(13,14,21) 110.838 -DE/DX = 0.0 ! ! A42 A(15,14,20) 109.2351 -DE/DX = 0.0 ! ! A43 A(15,14,21) 109.5415 -DE/DX = 0.0 ! ! A44 A(20,14,21) 106.8245 -DE/DX = 0.0 ! ! A45 A(1,15,10) 108.8204 -DE/DX = 0.0 ! ! A46 A(1,15,14) 106.0895 -DE/DX = 0.0 ! ! A47 A(1,15,19) 109.7811 -DE/DX = 0.0 ! ! A48 A(10,15,14) 108.2669 -DE/DX = 0.0 ! ! A49 A(10,15,19) 112.5748 -DE/DX = 0.0 ! ! A50 A(14,15,19) 111.0733 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 12.9697 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 132.2118 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -106.6943 -DE/DX = 0.0 ! ! D4 D(2,1,4,7) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 116.1617 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) -122.4403 -DE/DX = 0.0 ! ! D7 D(9,1,4,7) -116.1615 -DE/DX = 0.0 ! ! D8 D(9,1,4,8) 0.0002 -DE/DX = 0.0 ! ! D9 D(9,1,4,12) 121.3982 -DE/DX = 0.0 ! ! D10 D(15,1,4,7) 122.4404 -DE/DX = 0.0 ! ! D11 D(15,1,4,8) -121.398 -DE/DX = 0.0 ! ! D12 D(15,1,4,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,1,15,10) 62.7933 -DE/DX = 0.0 ! ! D14 D(2,1,15,14) 179.0859 -DE/DX = 0.0 ! ! D15 D(2,1,15,19) -60.8199 -DE/DX = 0.0 ! ! D16 D(4,1,15,10) -54.2319 -DE/DX = 0.0 ! ! D17 D(4,1,15,14) 62.0607 -DE/DX = 0.0 ! ! D18 D(4,1,15,19) -177.8451 -DE/DX = 0.0 ! ! D19 D(9,1,15,10) -177.1903 -DE/DX = 0.0 ! ! D20 D(9,1,15,14) -60.8977 -DE/DX = 0.0 ! ! D21 D(9,1,15,19) 59.1965 -DE/DX = 0.0 ! ! D22 D(1,2,3,5) 99.3749 -DE/DX = 0.0 ! ! D23 D(1,2,3,6) -139.7009 -DE/DX = 0.0 ! ! D24 D(1,2,3,7) -21.649 -DE/DX = 0.0 ! ! D25 D(2,3,7,4) 21.649 -DE/DX = 0.0 ! ! D26 D(5,3,7,4) -99.3749 -DE/DX = 0.0 ! ! D27 D(6,3,7,4) 139.701 -DE/DX = 0.0 ! ! D28 D(1,4,7,3) -12.9698 -DE/DX = 0.0 ! ! D29 D(8,4,7,3) -132.2123 -DE/DX = 0.0 ! ! D30 D(12,4,7,3) 106.6951 -DE/DX = 0.0 ! ! D31 D(1,4,12,11) 54.2325 -DE/DX = 0.0 ! ! D32 D(1,4,12,13) -62.0615 -DE/DX = 0.0 ! ! D33 D(1,4,12,16) 177.8451 -DE/DX = 0.0 ! ! D34 D(7,4,12,11) -62.7932 -DE/DX = 0.0 ! ! D35 D(7,4,12,13) -179.0872 -DE/DX = 0.0 ! ! D36 D(7,4,12,16) 60.8194 -DE/DX = 0.0 ! ! D37 D(8,4,12,11) 177.1914 -DE/DX = 0.0 ! ! D38 D(8,4,12,13) 60.8974 -DE/DX = 0.0 ! ! D39 D(8,4,12,16) -59.196 -DE/DX = 0.0 ! ! D40 D(15,10,11,12) 0.0003 -DE/DX = 0.0 ! ! D41 D(15,10,11,17) -179.9109 -DE/DX = 0.0 ! ! D42 D(18,10,11,12) 179.91 -DE/DX = 0.0 ! ! D43 D(18,10,11,17) -0.0012 -DE/DX = 0.0 ! ! D44 D(11,10,15,1) 57.1394 -DE/DX = 0.0 ! ! D45 D(11,10,15,14) -57.7475 -DE/DX = 0.0 ! ! D46 D(11,10,15,19) 179.0711 -DE/DX = 0.0 ! ! D47 D(18,10,15,1) -122.7727 -DE/DX = 0.0 ! ! D48 D(18,10,15,14) 122.3403 -DE/DX = 0.0 ! ! D49 D(18,10,15,19) -0.841 -DE/DX = 0.0 ! ! D50 D(10,11,12,4) -57.1427 -DE/DX = 0.0 ! ! D51 D(10,11,12,13) 57.7462 -DE/DX = 0.0 ! ! D52 D(10,11,12,16) -179.0729 -DE/DX = 0.0 ! ! D53 D(17,11,12,4) 122.771 -DE/DX = 0.0 ! ! D54 D(17,11,12,13) -122.3401 -DE/DX = 0.0 ! ! D55 D(17,11,12,16) 0.8408 -DE/DX = 0.0 ! ! D56 D(4,12,13,14) 61.9667 -DE/DX = 0.0 ! ! D57 D(4,12,13,22) -176.3853 -DE/DX = 0.0 ! ! D58 D(4,12,13,23) -59.6973 -DE/DX = 0.0 ! ! D59 D(11,12,13,14) -54.7009 -DE/DX = 0.0 ! ! D60 D(11,12,13,22) 66.9471 -DE/DX = 0.0 ! ! D61 D(11,12,13,23) -176.3649 -DE/DX = 0.0 ! ! D62 D(16,12,13,14) -178.7857 -DE/DX = 0.0 ! ! D63 D(16,12,13,22) -57.1377 -DE/DX = 0.0 ! ! D64 D(16,12,13,23) 59.5503 -DE/DX = 0.0 ! ! D65 D(12,13,14,15) -0.0009 -DE/DX = 0.0 ! ! D66 D(12,13,14,20) 120.5877 -DE/DX = 0.0 ! ! D67 D(12,13,14,21) -120.8789 -DE/DX = 0.0 ! ! D68 D(22,13,14,15) -120.5889 -DE/DX = 0.0 ! ! D69 D(22,13,14,20) -0.0003 -DE/DX = 0.0 ! ! D70 D(22,13,14,21) 118.5331 -DE/DX = 0.0 ! ! D71 D(23,13,14,15) 120.878 -DE/DX = 0.0 ! ! D72 D(23,13,14,20) -118.5334 -DE/DX = 0.0 ! ! D73 D(23,13,14,21) 0.0 -DE/DX = 0.0 ! ! D74 D(13,14,15,1) -61.9624 -DE/DX = 0.0 ! ! D75 D(13,14,15,10) 54.7029 -DE/DX = 0.0 ! ! D76 D(13,14,15,19) 178.7882 -DE/DX = 0.0 ! ! D77 D(20,14,15,1) 176.3889 -DE/DX = 0.0 ! ! D78 D(20,14,15,10) -66.9458 -DE/DX = 0.0 ! ! D79 D(20,14,15,19) 57.1394 -DE/DX = 0.0 ! ! D80 D(21,14,15,1) 59.7006 -DE/DX = 0.0 ! ! D81 D(21,14,15,10) 176.3659 -DE/DX = 0.0 ! ! D82 D(21,14,15,19) -59.5488 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RB3LYP|6-31G(d,p)|C9H12O2|LCL114|2 5-Nov-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||Title Card Required||0,1|C,0.4460998252,-0.7766582599, -0.7812932598|O,1.7374927592,-1.1438474183,-0.3026286548|C,2.359658133 8,-0.0000353697,0.2485540248|C,0.4461094108,0.7767196014,-0.7812092451 |H,2.2655627474,-0.0000918939,1.3446145661|H,3.418824962,-0.0000257189 ,-0.0370727874|O,1.7375052691,1.1438417923,-0.3025077866|H,0.342869008 3,1.1863501221,-1.7934887771|H,0.3428568399,-1.1861730293,-1.793620342 3|C,-0.6030422912,-0.6693155828,1.4729840767|C,-0.6029894948,0.6691828 918,1.4730223179|C,-0.7166513668,1.2942948486,0.1020886224|C,-2.026471 3955,0.7778855371,-0.5626836687|C,-2.0265363214,-0.7777854174,-0.56272 08229|C,-0.7167456975,-1.2943212425,0.1020078279|H,-0.6973997632,2.386 8317506,0.1361062117|H,-0.5271903276,1.2765364987,2.369943864|H,-0.527 2727141,-1.2767328012,2.3698651557|H,-0.6975514038,-2.3868627977,0.135 94029|H,-2.8874302534,-1.1692498875,-0.0142235018|H,-2.0975031584,-1.1 678375199,-1.5851153715|H,-2.8873392981,1.1693836283,-0.0141696378|H,- 2.0974054699,1.1679992681,-1.5850571015||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-500.602493|RMSD=2.794e-009|RMSF=2.660e-005|ZeroPoint=0.19934 07|Thermal=0.2074874|Dipole=-0.6614747,0.0000112,0.0391798|DipoleDeriv =0.7946727,0.0277151,0.0750565,-0.0979036,0.131765,-0.0397079,0.074029 ,0.0235295,0.3680344,-1.0219481,-0.1116118,-0.187287,-0.0599225,-0.593 7702,-0.0859083,-0.2953079,-0.0866439,-0.4432131,0.9529969,-0.0000094, 0.1618854,-0.0000166,0.8279026,0.,0.3306541,0.0000024,0.715548,0.79464 54,-0.0277368,0.0750826,0.0978887,0.1317714,0.0396733,0.0740466,-0.023 5644,0.3680343,-0.007654,-0.0000021,0.0348452,0.0000028,-0.034504,0.00 00107,-0.0810715,0.0000116,-0.2281516,-0.2615559,0.0000009,0.0204513,- 0.000003,0.0236567,0.0000013,0.0621322,0.0000009,0.005389,-1.0219354,0 .1116444,-0.1872879,0.0599668,-0.5937928,0.085896,-0.2952818,0.0866371 ,-0.4432052,-0.0412104,0.0048481,-0.0224628,0.0108588,0.000697,0.04980 08,-0.026297,0.0958357,-0.1634958,-0.0412176,-0.0048427,-0.0224533,-0. 0108685,0.0007185,-0.049768,-0.0262886,-0.095818,-0.1635101,-0.2300509 ,-0.0032383,0.0329519,0.0211099,-0.0002195,0.001653,0.0113116,-0.00046 41,0.1180935,-0.2300495,0.0032439,0.0329446,-0.021099,-0.0002107,-0.00 16643,0.0113199,0.0004579,0.1180852,0.0043083,0.0169126,-0.0107042,0.0 064544,0.1990114,-0.0436131,0.0430405,-0.00696,-0.0622005,0.0902554,-0 .0472533,-0.0019439,0.0027855,0.0363165,0.0156637,0.0162591,0.003563,0 .1384513,0.0902623,0.0472522,-0.0019429,-0.0027914,0.0363075,-0.015668 ,0.0162618,-0.0035661,0.1384477,0.0043213,-0.0169028,-0.0107088,-0.006 4534,0.1990107,0.0436364,0.0430397,0.0069782,-0.0621914,0.0158504,-0.0 148497,-0.005047,0.0006738,-0.1600141,-0.0017552,0.0046512,-0.0117997, 0.0220547,0.1261799,-0.0059828,-0.0186454,-0.0029556,0.0023605,-0.0633 461,-0.009543,-0.0566235,-0.0879883,0.1261829,0.005981,-0.0186458,0.00 2949,0.0023558,0.0633528,-0.0095371,0.0566319,-0.0879795,0.0158443,0.0 148343,-0.0050424,-0.000681,-0.1600128,0.0017395,0.004654,0.0117899,0. 022055,-0.1140333,-0.0603356,0.0451464,-0.0397373,-0.0137014,0.015358, 0.0792178,0.0516681,0.0101264,0.0340772,-0.0091347,-0.0156734,-0.00538 29,-0.0109655,-0.0427196,-0.0532609,-0.1006771,-0.1462584,-0.1140232,0 .0603382,0.0451471,0.0397432,-0.0137062,-0.0153633,0.0792195,-0.051676 ,0.010123,0.0340812,0.0091293,-0.0156664,0.005382,-0.0109763,0.0427286 ,-0.0532491,0.1006866,-0.1462488|Polar=92.6156606,0.000487,88.0326172, 4.5316826,-0.0002719,85.7175874|PG=C01 [X(C9H12O2)]|NImag=0||0.4563800 6,0.02794688,0.46779446,0.03098426,0.08819436,0.57537720,-0.16005104,0 .05014914,-0.04496297,0.35649322,0.01985628,-0.09404276,-0.00433279,0. 00753022,0.33726597,-0.04663855,0.01016919,-0.07612706,0.13639675,0.06 129180,0.15506719,-0.03884066,-0.02581406,-0.02214208,-0.11118383,-0.0 1616819,-0.03220134,0.65704385,-0.03828223,0.00898510,-0.01029438,-0.0 4103340,-0.14558636,-0.05213723,-0.00000123,0.37907247,-0.01602981,-0. 00729186,-0.01540001,-0.03780755,-0.03992103,-0.09313207,-0.00765967,- 0.00001068,0.59165936,-0.06119793,-0.00942584,0.00565275,-0.02504894,0 .01390702,-0.01288538,-0.03883933,0.03828399,-0.01602504,0.45644749,0. 00942412,-0.14036362,0.00305550,0.02169403,-0.02537950,0.00863656,0.02 581730,0.00898258,0.00729462,-0.02798364,0.46782675,0.00565244,-0.0030 6286,-0.08305761,-0.01057508,0.00720123,-0.00191172,-0.02213865,0.0102 9710,-0.01539830,0.03093083,-0.08817833,0.57539297,0.00150943,-0.00053 570,-0.00068423,0.00271588,-0.00831336,-0.02146515,-0.06634141,-0.0000 0205,0.04224896,0.00150945,0.00053576,-0.00068412,0.06262698,0.0062644 1,-0.00227939,-0.00221134,-0.01101801,-0.01107619,-0.03359955,-0.00000 165,-0.04403093,0.00001244,-0.00626466,-0.00227963,0.00221117,0.000001 35,0.06290650,0.00348121,-0.00073497,-0.00002845,-0.00726801,-0.013545 95,-0.01148220,0.03322682,0.00001245,-0.28747550,0.00348038,0.00073472 ,-0.00002812,-0.02759170,-0.00001319,0.31808335,0.00062389,-0.00166186 ,0.00262103,-0.01394076,-0.00898790,-0.00484049,-0.27847622,-0.0000027 3,0.07301146,0.00062385,0.00166156,0.00262126,-0.00240676,-0.00000011, 0.00291560,0.30976345,-0.00023590,-0.00486243,0.00352489,-0.03326305,- 0.00393865,-0.00347661,-0.00000322,-0.04897735,0.00000144,0.00023593,- 0.00486232,-0.00352555,-0.00000151,0.00648325,0.00000071,0.00000235,0. 05865618,-0.00177057,-0.00145903,-0.00013659,-0.01909317,-0.00265843,0 .00623168,0.08321994,0.00000139,-0.08474635,-0.00177062,0.00145858,-0. 00013674,0.03016919,0.00000058,-0.00756147,-0.07026069,-0.00000081,0.0 8085912,-0.02504933,-0.02169324,-0.01057736,0.01132137,0.01264697,0.00 517175,-0.11118345,0.04103755,-0.03780353,-0.16005745,-0.05014228,-0.0 4496688,0.00271605,0.01101865,-0.00726669,-0.01394027,0.03326519,-0.01 908959,0.35650596,-0.01390555,-0.02537813,-0.00720330,-0.01264860,-0.0 6981851,-0.00070158,0.01617102,-0.14559588,0.03991539,-0.01985243,-0.0 9404149,0.00433114,0.00831541,-0.01108151,0.01354624,0.00898864,-0.003 93988,0.00265764,-0.00754476,0.33727783,-0.01288700,-0.00863921,-0.001 91397,0.00517024,0.00069247,0.01351368,-0.03219952,0.05213221,-0.09312 240,-0.04664368,-0.01017083,-0.07612739,-0.02146394,0.03359973,-0.0114 7722,-0.00483954,0.00347574,0.00623234,0.13639705,-0.06127333,0.155054 05,0.00127866,0.00083251,-0.00062997,0.00081698,0.00057498,0.00122842, -0.00122403,-0.00572074,-0.00458119,-0.04391388,0.00463498,-0.00884753 ,-0.00079906,0.00170279,-0.00078204,-0.00019221,0.00032859,-0.00026435 ,-0.02149400,0.01231304,-0.03347939,0.06576793,0.00007063,-0.00829083, 0.02657873,0.00307448,-0.00203308,0.00143016,-0.00090789,-0.00378412,- 0.00165087,0.00896328,-0.08958219,0.09272186,-0.00014820,0.00057641,-0 .00003150,0.00014155,0.00001290,0.00001119,-0.00534966,0.00844271,-0.0 0993071,-0.00818257,0.09183585,0.00065375,-0.00283761,0.00313731,0.001 20492,-0.00038553,0.00095680,0.00126064,-0.00410284,-0.00176541,-0.011 92213,0.09197320,-0.26544371,-0.00036745,0.00080845,-0.00025463,-0.000 12988,0.00006762,-0.00006442,-0.01497248,0.00284460,-0.00656254,0.0215 4713,-0.09508100,0.28720443,-0.04391354,-0.00463352,-0.00884748,-0.021 49396,-0.01230925,-0.03348055,-0.00122399,0.00572136,-0.00458052,0.001 27890,-0.00083249,-0.00063021,-0.00079910,-0.00170270,-0.00078223,-0.0 0019222,-0.00032858,-0.00026441,0.00081698,-0.00057520,0.00122833,0.00 053828,0.00020028,0.00014747,0.06576626,-0.00896235,-0.08956096,-0.092 70172,0.00535146,0.00844216,0.00993268,0.00090782,-0.00378480,0.001650 78,-0.00007069,-0.00828790,-0.02658036,0.00014825,0.00057648,0.0000315 5,-0.00014154,0.00001292,-0.00001118,-0.00307472,-0.00203300,-0.001430 63,-0.00020025,0.00064648,0.00036466,0.00817996,0.09181477,-0.01192642 ,-0.09195578,-0.26546621,-0.01497110,-0.00284315,-0.00656141,0.0012606 9,0.00410242,-0.00176479,0.00065354,0.00283675,0.00313453,-0.00036744, -0.00080830,-0.00025467,-0.00012988,-0.00006761,-0.00006443,0.00120451 ,0.00038525,0.00095668,0.00014752,-0.00036469,0.00134558,0.02155112,0. 09506053,0.28722318,0.00192905,0.01034087,0.02268599,0.00049547,-0.000 28728,-0.00022236,-0.00223633,0.00056156,-0.00034482,0.00106878,-0.000 64908,-0.00139424,-0.00038213,-0.00023056,0.00118001,0.00001988,0.0001 7637,0.00071229,0.00116497,-0.00020794,0.00002415,0.00020631,0.0000309 6,0.00006375,-0.00318338,-0.00217272,0.00294227,0.15353532,0.00968572, 0.00922253,0.00269182,-0.00279502,-0.00025871,-0.00149496,0.00077564,0 .00093142,0.00183219,0.00493470,-0.00604281,-0.00037189,-0.00063286,-0 .00008804,-0.00108083,0.00016487,0.00005219,-0.00074104,-0.00119553,0. 00017944,-0.00115903,-0.00035995,0.00009167,-0.00033775,-0.00225514,-0 .00023545,0.00190590,-0.00853200,0.82818262,0.00969438,0.00055676,-0.0 3270201,-0.00430467,-0.00140400,0.00154232,0.00081374,0.00255411,0.000 92638,-0.00114371,-0.00062467,-0.00092243,0.00016497,-0.00045176,-0.00 025004,-0.00001297,-0.00027191,-0.00022222,0.00028696,-0.00139121,-0.0 0002138,0.00035147,-0.00114592,-0.00035026,0.00193310,0.00063096,-0.00 089351,0.03684090,-0.09515489,0.59469965,0.00106851,0.00064890,-0.0013 9388,0.00116530,0.00020798,0.00002418,-0.00223673,-0.00056138,-0.00034 507,0.00192843,-0.01034390,0.02268711,-0.00038222,0.00023045,0.0011802 2,0.00001987,-0.00017646,0.00071238,0.00049585,0.00028726,-0.00022194, -0.00318342,0.00217255,0.00294286,0.00020633,-0.00003097,0.00006379,-0 .05651205,-0.00134970,-0.00414498,0.15353676,-0.00493515,-0.00604278,0 .00037134,0.00119560,0.00017931,0.00115891,-0.00077549,0.00093168,-0.0 0183201,-0.00968656,0.00922386,-0.00269006,0.00063291,-0.00008814,0.00 108075,-0.00016486,0.00005208,0.00074103,0.00279487,-0.00025897,0.0014 9499,0.00225529,-0.00023484,-0.00190645,0.00035996,0.00009163,0.000337 81,0.00131330,-0.53417918,0.00209999,0.00857778,0.82816959,-0.00114418 ,0.00062410,-0.00092336,0.00028708,0.00139121,-0.00002097,0.00081376,- 0.00255404,0.00092588,0.00969283,-0.00055243,-0.03270472,0.00016495,0. 00045179,-0.00024987,-0.00001299,0.00027194,-0.00022212,-0.00430420,0. 00140376,0.00154268,0.00193351,-0.00063105,-0.00089370,0.00035163,0.00 114587,-0.00035014,-0.00414499,-0.00212264,-0.11240846,0.03684262,0.09 516490,0.59471373,0.00191712,0.01128172,0.00247372,0.00134665,-0.00058 958,0.00071049,-0.00231337,-0.00386408,0.00325993,-0.09495361,0.016954 33,0.03687425,0.00028546,0.00030812,-0.00054018,-0.00061805,0.00126966 ,-0.00069562,-0.03834640,0.00678537,0.00664078,0.00031818,0.00225328,0 .00066275,-0.00061596,-0.00076607,0.00002943,0.00378081,0.00210131,-0. 00046580,-0.06591646,0.00491027,-0.00826695,0.38795239,0.02285249,-0.0 1367532,-0.02025411,0.00236575,-0.00320831,0.00159124,-0.00086388,-0.0 0309584,0.00039433,0.02497164,-0.09449942,-0.01801297,0.00021021,0.000 15397,-0.00011386,-0.00027478,0.00072597,-0.00004654,-0.01228207,0.006 89746,0.00362489,-0.00793519,0.00559985,0.00862253,-0.00033422,-0.0037 6907,0.00038661,0.00282025,-0.02093050,0.03364124,0.00392883,-0.114122 44,0.04280693,-0.00129380,0.65593121,-0.00158887,-0.01119281,0.0004952 8,-0.00021818,0.00109530,-0.00072917,-0.00184793,-0.00062267,0.0019216 2,0.03215570,-0.01191036,-0.10624770,-0.00035193,-0.00041273,-0.000204 90,-0.00075706,0.00100904,-0.00054015,-0.01018879,0.00662935,0.0106060 4,0.02229081,-0.01251255,-0.01937280,0.00093643,0.00035630,0.00009183, -0.00017155,0.02445739,0.00284434,-0.00871069,0.03419525,-0.17651707,0 .00369316,-0.01603003,0.44707652,0.00009283,0.00100744,-0.00063663,0.0 0101746,-0.00044795,0.00004094,-0.00099343,-0.00147504,0.00080963,-0.0 3496936,-0.00763196,-0.00924626,-0.00010926,0.00004734,-0.00010388,-0. 00022558,0.00043342,-0.00028767,-0.00488738,0.00274253,0.00188144,0.00 161684,-0.00068571,-0.00134917,0.00021615,-0.00015929,-0.00024910,0.00 265121,-0.00451373,-0.00048919,-0.00451091,0.00643200,-0.01261016,-0.1 2579356,-0.01895745,-0.02051400,0.50630533,0.00030707,-0.00035395,-0.0 0012594,-0.00163260,-0.00036127,-0.00018290,0.00008142,0.00160739,0.00 004560,0.00383685,0.00474480,0.00489267,-0.00003255,-0.00014189,-0.000 02017,0.00003176,-0.00032445,-0.00003781,0.00466157,-0.00078176,-0.000 69905,-0.00028774,0.00005718,0.00014268,0.00022736,-0.00008724,-0.0004 2957,0.00099643,-0.00571278,-0.00096027,0.01011995,0.00817497,-0.00257 440,-0.01470324,-0.08591799,-0.00401380,-0.06722261,0.44490253,0.00141 168,0.00023688,0.00154930,-0.00054456,-0.00089125,-0.00035944,0.000215 24,0.00248328,-0.00146978,0.00791644,0.00635130,0.00997579,-0.00001487 ,-0.00013943,0.00033178,0.00026984,-0.00050040,0.00027593,0.00719093,- 0.00284469,-0.00070000,0.00161601,0.00021505,0.00018775,-0.00046084,-0 .00035656,0.00009943,-0.00000819,-0.00005811,-0.00209155,-0.02746447,- 0.00160309,-0.02328329,-0.02661096,-0.01021927,-0.08246085,-0.05832633 ,-0.03220830,0.57204108,-0.03496580,0.00763298,-0.00924417,-0.00488768 ,-0.00274255,0.00188130,-0.00099337,0.00147491,0.00080981,0.00009324,- 0.00100744,-0.00063687,-0.00010926,-0.00004732,-0.00010388,-0.00022557 ,-0.00043336,-0.00028769,0.00101739,0.00044799,0.00004078,0.00021623,0 .00015930,-0.00024908,0.00161726,0.00068599,-0.00134865,-0.00451227,-0 .00643021,-0.01261035,0.00265154,0.00451314,-0.00048901,0.00238751,-0. 02750145,0.00413275,-0.07862443,-0.00460348,0.00104454,0.50631083,-0.0 0383586,0.00474575,-0.00489230,-0.00466152,-0.00078226,0.00069881,-0.0 0008143,0.00160741,-0.00004528,-0.00030687,-0.00035389,0.00012580,0.00 003256,-0.00014189,0.00002015,-0.00003177,-0.00032449,0.00003779,0.001 63244,-0.00036135,0.00018290,-0.00022732,-0.00008734,0.00042958,0.0002 8762,0.00005718,-0.00014264,-0.01011730,0.00817595,0.00257737,-0.00099 715,-0.00571345,0.00096007,-0.01234784,-0.01702927,-0.00984372,0.00459 656,-0.16018864,0.00057030,0.06722177,0.44488977,0.00791639,-0.0063517 8,0.00997454,0.00719028,0.00284448,-0.00069993,0.00021511,-0.00248293, -0.00147006,0.00141138,-0.00023727,0.00154891,-0.00001485,0.00013936,0 .00033178,0.00026983,0.00050033,0.00027596,-0.00054433,0.00089128,-0.0 0035914,-0.00046081,0.00035649,0.00009958,0.00161530,-0.00021503,0.000 18745,-0.02746553,0.00160692,-0.02328314,-0.00000843,0.00005808,-0.002 09167,-0.00084696,-0.01279514,-0.00048693,0.00104476,-0.00057405,-0.07 893196,-0.05831929,0.03220426,0.57204669,-0.09489553,-0.01693013,0.036 82327,-0.03833873,-0.00678410,0.00663866,-0.00231299,0.00386348,0.0032 6016,0.00191652,-0.01128167,0.00247379,0.00028548,-0.00030810,-0.00054 020,-0.00061793,-0.00126943,-0.00069569,0.00134657,0.00058957,0.000710 56,-0.00061608,0.00076584,0.00002942,0.00031879,-0.00225293,0.00066160 ,-0.06591589,-0.00491175,-0.00827232,0.00378056,-0.00210350,-0.0004681 5,-0.00996290,-0.00023343,-0.00048422,0.00239029,0.01234703,-0.0008452 8,-0.12579164,0.01470877,-0.02661027,0.38788168,-0.02494472,-0.0944914 1,0.01799061,0.01228271,0.00689820,-0.00362553,0.00086393,-0.00309598, -0.00039490,-0.02284973,-0.01367492,0.02025103,-0.00021020,0.00015395, 0.00011390,0.00027484,0.00072604,0.00004665,-0.00236581,-0.00320747,-0 .00159128,0.00033391,-0.00376886,-0.00038717,0.00793232,0.00559920,-0. 00861840,-0.00392986,-0.11411671,-0.04280479,-0.00282206,-0.02092681,- 0.03364350,0.00023353,-0.00418583,-0.00078881,0.02750038,-0.01703387,0 .01279399,0.01896314,-0.08592161,0.01022113,0.00127790,0.65592319,0.03 210371,0.01188934,-0.10620997,-0.01018553,-0.00662928,0.01060454,-0.00 184769,0.00062196,0.00192144,-0.00159107,0.01119114,0.00049793,-0.0003 5201,0.00041283,-0.00020474,-0.00075701,-0.00100885,-0.00054017,-0.000 21842,-0.00109544,-0.00072936,0.00093646,-0.00035653,0.00009183,0.0222 8901,0.01251399,-0.01936738,-0.00871349,-0.03419102,-0.17652493,-0.000 17299,-0.02446031,0.00283967,-0.00048358,0.00078960,-0.00901332,0.0041 3462,0.00984194,-0.00048557,-0.02051592,0.00401540,-0.08245975,0.00375 125,0.01606866,0.44704054,-0.00332680,-0.00054548,0.00359336,-0.000915 54,0.00087725,-0.00064934,0.00042207,0.00088683,-0.00004180,-0.0003640 9,0.02744024,0.00126117,-0.00001326,-0.00008220,-0.00002897,0.00001761 ,-0.00010204,0.00001732,0.00240118,-0.00147240,-0.00032981,0.00069904, -0.00085467,-0.00050748,-0.00002208,0.00095642,0.00005601,0.00104343,0 .00017446,-0.00074214,-0.00105302,0.00294143,0.00042424,-0.04670982,-0 .00461926,-0.00023323,0.00009982,-0.02885680,-0.00068138,-0.00469143,- 0.00042651,-0.00285647,-0.00071021,0.00017679,-0.00010303,0.05080491,0 .00028478,0.00100748,-0.00147585,0.00058121,0.00023894,0.00016965,-0.0 0013618,-0.00068684,0.00004103,-0.00083625,-0.01045008,-0.00039198,-0. 00003285,0.00006285,-0.00000319,0.00004279,0.00006116,-0.00002494,0.00 018259,0.00154287,0.00042757,0.00026325,0.00060337,-0.00043485,0.00006 623,-0.00045324,0.00000730,0.00019616,-0.00004702,0.00276741,-0.000235 94,-0.00990282,-0.00208972,-0.00336591,-0.31524327,-0.00646035,0.00024 951,-0.00741626,-0.00026675,-0.00106110,0.00086215,-0.00063009,0.00001 921,0.00099263,0.00000361,0.00444508,0.33834667,0.00298508,0.00054311, -0.00190667,0.00073263,-0.00086076,0.00049094,-0.00037838,-0.00031698, -0.00029511,-0.00074890,-0.02081812,-0.00103238,0.00007179,0.00006610, 0.00010453,0.00001216,0.00007730,0.00004630,-0.00083694,0.00125487,0.0 0024195,-0.00064173,0.00020085,0.00057380,-0.00012953,-0.00068436,-0.0 0000449,-0.00063446,0.00166325,-0.00662300,0.00063191,0.03247189,0.002 68009,0.00043435,-0.00900686,-0.05027508,0.00035072,-0.01358977,-0.000 85803,-0.00260921,-0.00021699,-0.00040145,0.00002544,0.00010275,-0.000 63803,-0.00009524,0.00857322,0.05576990,-0.00021076,-0.00148631,-0.001 31641,-0.00037898,-0.00017583,-0.00022523,0.00020097,0.00025282,0.0005 0368,-0.00098218,0.00113335,0.00071356,-0.00015380,0.00005210,-0.00020 222,-0.00000668,-0.00001441,-0.00012990,-0.00008620,-0.00016560,-0.000 24673,-0.00000353,-0.00013783,0.00013799,0.00031455,0.00009444,-0.0002 6949,0.00557885,0.00062046,0.00009658,-0.03554071,-0.01181566,-0.01867 932,0.00398264,-0.00122066,-0.00138582,-0.00110096,-0.00081052,-0.0003 2653,-0.00028082,0.00139109,0.00151215,0.01132031,0.00008351,-0.001038 96,-0.00003553,-0.00000409,0.00010302,0.02405534,-0.00074492,-0.000290 66,0.00046411,0.00045221,0.00031772,0.00014356,-0.00015554,-0.00049465 ,-0.00029351,0.00112780,-0.00062002,0.00176460,0.00004665,0.00000944,0 .00004247,0.00002155,0.00004870,0.00004427,-0.00033362,0.00020165,-0.0 0014407,-0.00047213,0.00017121,0.00043283,0.00014182,0.00009530,-0.000 11403,-0.00254262,-0.01070019,-0.02930511,-0.01081330,-0.14471977,-0.1 2873022,0.00052475,0.00995148,0.01194604,-0.00031860,-0.00044716,0.001 44119,0.00037652,-0.00023112,0.00029004,0.00028210,-0.00540537,0.00246 427,-0.00005436,0.00084723,-0.00080408,0.01215969,0.15029095,-0.000124 24,0.00082660,0.00022219,0.00030863,-0.00011931,0.00022628,-0.00026823 ,0.00020433,-0.00069230,-0.00284378,0.00144267,-0.00269467,0.00011682, -0.00013340,0.00022886,0.00005580,-0.00005011,0.00011755,0.00091359,0. 00006973,0.00093564,0.00084058,-0.00038198,-0.00063228,-0.00009089,-0. 00007933,0.00012175,-0.00019474,0.00255400,0.00428096,-0.01835758,-0.1 3246021,-0.25126962,-0.00076636,-0.01496757,-0.01284619,0.00121849,0.0 0137285,-0.00223373,0.00007002,0.00041615,0.00012123,-0.00071767,0.000 20758,0.00166089,0.00010642,0.00022919,0.00137331,0.02019363,0.1416269 4,0.26048424,-0.00098245,-0.00113331,0.00071377,-0.00008605,0.00016561 ,-0.00024668,0.00020093,-0.00025288,0.00050360,-0.00021083,0.00148677, -0.00131670,-0.00015381,-0.00005208,-0.00020219,-0.00000669,0.00001443 ,-0.00012989,-0.00037900,0.00017586,-0.00022520,0.00031465,-0.00009444 ,-0.00026960,-0.00000354,0.00013784,0.00013802,-0.03553943,0.01181219, -0.01867263,0.00557893,-0.00062244,0.00009910,0.01132046,-0.00008504,- 0.00103918,-0.00028095,-0.00139116,0.00151195,-0.00110089,0.00081056,- 0.00032656,0.00398269,0.00122123,-0.00138676,0.00039202,-0.00001410,-0 .00002858,-0.00695947,0.00008053,0.00061036,0.02405410,-0.00112732,-0. 00061958,-0.00176455,0.00033356,0.00020163,0.00014401,0.00015553,-0.00 049465,0.00029346,0.00074491,-0.00029071,-0.00046399,-0.00004665,0.000 00944,-0.00004247,-0.00002156,0.00004869,-0.00004427,-0.00045217,0.000 31773,-0.00014352,-0.00014185,0.00009531,0.00011407,0.00047205,0.00017 125,-0.00043271,0.01080878,-0.14473835,0.12873828,0.00254175,-0.010701 86,0.02930391,-0.00028320,-0.00540496,-0.00246474,-0.00037652,-0.00023 096,-0.00029019,0.00031853,-0.00044707,-0.00144110,-0.00052463,0.00995 123,-0.01194409,0.00017358,-0.00057488,0.00175712,-0.00008005,0.001239 53,-0.00046448,-0.01215412,0.15031050,-0.00284372,-0.00144236,-0.00269 478,0.00091367,-0.00006982,0.00093561,-0.00026823,-0.00020434,-0.00069 230,-0.00012417,-0.00082663,0.00022206,0.00011682,0.00013337,0.0002288 6,0.00005581,0.00005011,0.00011755,0.00030859,0.00011933,0.00022627,-0 .00009090,0.00007934,0.00012178,0.00084056,0.00038210,-0.00063217,-0.0 1835005,0.13246826,-0.25125232,-0.00019491,-0.00255488,0.00428269,-0.0 0071786,-0.00020803,0.00166072,0.00006997,-0.00041617,0.00012118,0.001 21843,-0.00137283,-0.00223400,-0.00076576,0.01496898,-0.01284595,-0.00 002991,-0.00014963,0.00008937,0.00061048,0.00046447,0.00078546,0.02018 577,-0.14163542,0.26046534,-0.00036383,-0.02743701,0.00125748,0.002400 46,0.00147258,-0.00032998,0.00042210,-0.00088664,-0.00004180,-0.003326 65,0.00054529,0.00359337,-0.00001326,0.00008217,-0.00002899,0.00001758 ,0.00010202,0.00001732,-0.00091545,-0.00087712,-0.00064935,-0.00002210 ,-0.00095641,0.00005589,0.00069896,0.00085481,-0.00050726,-0.00105295, -0.00294229,0.00042389,0.00104347,-0.00017436,-0.00074242,-0.00071019, -0.00017664,-0.00010296,-0.00469145,0.00042700,-0.00285628,0.00010149, 0.02885635,-0.00067900,-0.04670914,0.00460416,-0.00023253,0.00010755,- 0.00002693,-0.00001013,0.00039200,-0.00017366,-0.00002992,-0.00003557, 0.00005444,0.00010640,0.05080272,0.00083669,-0.01044657,0.00039052,-0. 00018311,0.00154248,-0.00042743,0.00013615,-0.00068665,-0.00004099,-0. 00028452,0.00100708,0.00147547,0.00003284,0.00006283,0.00000318,-0.000 04281,0.00006114,0.00002493,-0.00058114,0.00023894,-0.00016959,-0.0000 6621,-0.00045311,-0.00000735,-0.00026330,0.00060289,0.00043495,0.00023 567,-0.00990042,0.00208898,-0.00019611,-0.00004673,-0.00276703,-0.0000 1907,0.00099261,-0.00000348,0.00106179,0.00086198,0.00063024,-0.000250 04,-0.00741905,0.00026612,0.00335376,-0.31524661,0.00643848,0.00002693 ,-0.00000287,0.00001202,0.00001398,-0.00057477,0.00014960,0.00000408,0 .00084719,-0.00022923,-0.00443281,0.33834789,-0.00074917,0.02081408,-0 .00102997,-0.00083678,-0.00125463,0.00024197,-0.00037833,0.00031684,-0 .00029510,0.00298458,-0.00054290,-0.00190689,0.00007179,-0.00006609,0. 00010453,0.00001217,-0.00007729,0.00004630,0.00073249,0.00086055,0.000 49098,-0.00012950,0.00068436,-0.00000439,-0.00064167,-0.00020117,0.000 57359,0.00063062,-0.03247276,0.00267807,-0.00063459,-0.00166281,-0.006 62343,0.00002549,-0.00010268,-0.00063806,-0.00260934,0.00021738,-0.000 40127,0.00035127,0.01358956,-0.00085681,0.00043495,0.00898712,-0.05027 323,-0.00001012,-0.00001203,0.00017993,-0.00002885,-0.00175721,0.00008 928,0.00010305,0.00080405,0.00137336,-0.00009413,-0.00854898,0.0557669 2,-0.00176758,0.00275798,-0.00430869,-0.00269743,-0.00109497,0.0002973 0,0.00003845,0.00112693,0.00070883,0.00013956,0.00088206,-0.00001964,- 0.00004028,-0.00006530,-0.00015775,-0.00014377,-0.00025020,-0.00012949 ,0.00023131,-0.00043408,-0.00002045,0.00006522,-0.00010403,-0.00003527 ,0.00029073,0.00012234,0.00003113,0.00120052,0.00133650,0.00154842,0.0 0053440,-0.00109471,0.00039355,-0.00013111,-0.00011647,-0.00100636,0.0 0268137,0.00268175,-0.00062392,-0.21053961,-0.07610464,0.10800021,-0.0 2341391,-0.00881283,0.01300760,-0.00005481,-0.00002780,-0.00009076,-0. 00010640,-0.00004641,-0.00004313,-0.00022546,-0.00007858,-0.00022398,0 .00104338,0.00033957,0.00025820,0.22881924,0.00131277,-0.00093493,0.00 172367,0.00142058,0.00078281,0.00001419,0.00014872,-0.00068044,-0.0001 1392,0.00089782,-0.00016788,-0.00021159,0.00000524,0.00007086,0.000027 90,0.00004825,0.00013107,0.00005086,-0.00048879,0.00035383,-0.00012267 ,0.00006097,0.00006023,-0.00006747,-0.00019158,-0.00007079,0.00022758, -0.00041858,0.00019979,-0.00072051,0.00014827,-0.00005727,0.00035313,0 .00084608,-0.00380275,0.00129038,-0.02321894,-0.01310286,0.01521243,-0 .07492763,-0.07818152,0.04736428,0.01045229,0.00406601,-0.00678144,-0. 00102880,-0.00025669,-0.00053519,-0.00001325,0.00005591,-0.00010695,-0 .00012720,0.00005983,0.00000492,-0.00041768,0.00045790,-0.00053671,0.0 7710006,0.08909661,-0.00111607,0.00078706,-0.00225368,-0.00159135,-0.0 0004861,0.00057461,0.00001582,0.00041870,0.00025272,-0.00016326,0.0000 8676,-0.00033214,0.00001862,-0.00002249,-0.00003744,-0.00002044,-0.000 06996,-0.00004552,0.00024005,-0.00009977,0.00008707,0.00004354,-0.0001 1729,0.00007127,-0.00026647,0.00008687,0.00050795,-0.00066402,-0.00007 332,0.00143937,0.00031672,0.00009368,-0.00006019,-0.00020848,-0.000793 10,0.00017723,-0.00207168,-0.00155553,-0.00006985,0.10969655,0.0478070 8,-0.12003836,-0.01381939,-0.00580982,0.00698094,-0.00009974,-0.000075 20,-0.00007452,-0.00002808,-0.00001507,-0.00001152,-0.00003785,0.00012 582,0.00008837,0.00091127,-0.00024096,0.00042263,-0.11575609,-0.051545 98,0.12580637,0.00045471,-0.00094547,-0.00228176,0.00101398,0.00042523 ,0.00071599,0.00001619,-0.00041852,-0.00028198,0.00017154,-0.00052563, 0.00023972,0.00004759,0.00007170,0.00014622,0.00002518,0.00006307,0.00 007518,0.00000481,0.00019725,0.00009970,-0.00021746,-0.00005199,0.0001 4439,-0.00046316,0.00023621,0.00092058,-0.00410314,0.00254386,-0.00130 458,0.00022856,-0.00067385,-0.00038461,-0.00100749,-0.00004269,-0.0006 1367,-0.00060713,0.00095238,-0.00002530,-0.04974844,-0.00676338,-0.010 39460,-0.00279922,-0.00997190,-0.02700362,-0.00012056,-0.00007174,0.00 005745,0.00034519,-0.00011484,0.00007401,-0.00011844,-0.00047773,-0.00 084791,0.00098605,0.00017817,0.00054112,0.00257284,0.00935615,0.025079 58,0.05220925,-0.00048821,0.00014328,-0.00049174,0.00006598,0.00012508 ,0.00014984,-0.00003030,-0.00022160,0.00016685,0.00048188,-0.00009745, -0.00055089,-0.00000262,0.00003538,-0.00001189,-0.00001980,0.00001311, -0.00002858,-0.00024968,0.00013763,0.00000750,-0.00005805,-0.00003888, 0.00007649,-0.00016017,0.00015086,0.00010089,0.00228827,0.00009040,0.0 0013402,0.00053235,-0.00011866,0.00120094,0.00077267,-0.00351135,-0.00 013380,-0.00072457,-0.01193758,-0.02747866,-0.00673119,-0.07811252,-0. 08428019,0.00055889,0.00407891,0.01137265,-0.00111962,-0.00028128,-0.0 0046524,-0.00013002,0.00008524,-0.00004248,-0.00012554,0.00010959,0.00 028904,-0.00064568,0.00029206,-0.00003915,0.00127733,0.00402322,0.0105 8919,0.00509156,0.08750819,0.00166093,-0.00007966,-0.00026951,0.000049 99,0.00049437,0.00043303,0.00013626,-0.00027949,-0.00007031,0.00043810 ,-0.00049304,-0.00030379,0.00009757,0.00004009,0.00006649,-0.00003177, 0.00003188,0.00006149,-0.00013532,0.00014607,0.00011824,-0.00004065,-0 .00006179,0.00022303,-0.00072102,-0.00007502,0.00082285,-0.00284640,0. 00089125,-0.00032207,-0.00024179,0.00071913,-0.00048340,-0.00029854,0. 00051460,0.00034651,0.00076338,0.00319240,0.00251800,-0.01152437,-0.08 548320,-0.27372185,-0.00108303,-0.00436621,-0.01286904,0.00001171,-0.0 0000272,-0.00002802,0.00027806,-0.00009095,0.00004796,-0.00023377,-0.0 0025521,-0.00040356,0.00002706,0.00044265,0.00016405,-0.00104850,-0.00 545950,-0.01560504,0.01527950,0.09000720,0.29682991,0.00013944,-0.0008 8203,-0.00001983,0.00023137,0.00043408,-0.00002037,0.00003838,-0.00112 705,0.00070868,-0.00176809,-0.00275750,-0.00430913,-0.00004027,0.00006 532,-0.00015774,-0.00014377,0.00025023,-0.00012947,-0.00269751,0.00109 505,0.00029740,0.00029071,-0.00012240,0.00003098,0.00006523,0.00010403 ,-0.00003526,0.00053438,0.00109460,0.00039361,0.00120038,-0.00133661,0 .00154831,-0.02341407,0.00881411,0.01300888,-0.21052958,0.07610884,0.1 0799991,0.00268293,-0.00268287,-0.00062504,-0.00013121,0.00011626,-0.0 0100639,0.00104353,-0.00033959,0.00025832,-0.00022542,0.00007861,-0.00 022397,-0.00010637,0.00004642,-0.00004312,-0.00005472,0.00002778,-0.00 009072,0.00145379,-0.00019424,-0.00030043,0.00004955,-0.00041149,-0.00 048082,0.22880937,-0.00089776,-0.00016773,0.00021156,0.00048871,0.0003 5371,0.00012269,-0.00014875,-0.00068035,0.00011376,-0.00131266,-0.0009 3448,-0.00172329,-0.00000525,0.00007086,-0.00002788,-0.00004824,0.0001 3105,-0.00005083,-0.00142034,0.00078275,-0.00001422,0.00019150,-0.0000 7075,-0.00022774,-0.00006094,0.00006021,0.00006745,-0.00014834,-0.0000 5730,-0.00035317,0.00041860,0.00019976,0.00072032,-0.01045007,0.004065 19,0.00678025,0.07493218,-0.07818739,-0.04736957,0.02321831,-0.0131041 2,-0.01521299,-0.00084637,-0.00380288,-0.00129046,0.00041753,0.0004579 5,0.00053674,0.00012721,0.00005983,-0.00000491,0.00001326,0.00005590,0 .00010696,0.00102885,-0.00025685,0.00053525,0.00019419,0.00160364,-0.0 0004154,0.00077021,-0.00370650,0.00010882,-0.07710438,0.08910318,-0.00 016337,-0.00008673,-0.00033218,0.00024010,0.00009978,0.00008712,0.0000 1579,-0.00041875,0.00025267,-0.00111606,-0.00078686,-0.00225425,0.0000 1862,0.00002250,-0.00003743,-0.00002044,0.00006997,-0.00004552,-0.0015 9146,0.00004857,0.00057469,-0.00026639,-0.00008702,0.00050799,0.000043 53,0.00011729,0.00007130,0.00031668,-0.00009365,-0.00006021,-0.0006639 0,0.00007320,0.00143942,-0.01382034,0.00581084,0.00698185,0.10969664,- 0.04781247,-0.12004240,-0.00207018,0.00155499,-0.00007043,-0.00020846, 0.00079285,0.00017713,0.00091138,0.00024095,0.00042272,-0.00003787,-0. 00012581,0.00008834,-0.00002808,0.00001509,-0.00001152,-0.00009969,0.0 0007521,-0.00007449,-0.00030041,0.00004159,0.00158727,-0.00017880,-0.0 0051365,0.00053241,-0.11575566,0.05155223,0.12581067,0.00017152,0.0005 2555,0.00023985,0.00000481,-0.00019723,0.00009966,0.00001622,0.0004185 4,-0.00028195,0.00045457,0.00094582,-0.00228218,0.00004759,-0.00007172 ,0.00014621,0.00002518,-0.00006308,0.00007518,0.00101400,-0.00042533,0 .00071610,-0.00046325,-0.00023634,0.00092060,-0.00021750,0.00005196,0. 00014439,0.00022860,0.00067387,-0.00038468,-0.00410336,-0.00254335,-0. 00130460,-0.00279823,0.00997373,-0.02700330,-0.04974733,0.00676130,-0. 01038761,-0.00060722,-0.00095328,-0.00002326,-0.00100750,0.00004251,-0 .00061365,0.00098598,-0.00017831,0.00054100,-0.00011840,0.00047777,-0. 00084786,0.00034517,0.00011481,0.00007403,-0.00012048,0.00007172,0.000 05749,0.00004954,-0.00077053,-0.00017879,0.00105963,-0.00017199,-0.000 05658,0.00257197,-0.00935743,0.02507838,0.05220847,-0.00048186,-0.0000 9755,0.00055091,0.00024966,0.00013760,-0.00000748,0.00003029,-0.000221 60,-0.00016685,0.00048800,0.00014325,0.00049169,0.00000260,0.00003538, 0.00001187,0.00001980,0.00001311,0.00002857,-0.00006603,0.00012511,-0. 00014985,0.00016022,0.00015083,-0.00010094,0.00005812,-0.00003888,-0.0 0007656,-0.00053231,-0.00011856,-0.00120090,-0.00228768,0.00009084,-0. 00013385,-0.00055822,0.00407858,-0.01136945,0.00672923,-0.07812281,0.0 8429161,0.00072319,-0.01193865,0.02747780,-0.00077279,-0.00351105,0.00 013358,0.00064559,0.00029196,0.00003913,0.00012556,0.00010954,-0.00028 893,0.00012995,0.00008520,0.00004248,0.00111957,-0.00028136,0.00046520 ,0.00041129,-0.00370657,0.00051348,0.00017194,0.00123287,0.00005832,-0 .00127716,0.00402431,-0.01059010,-0.00508898,0.08751844,0.00043814,0.0 0049319,-0.00030379,-0.00013533,-0.00014609,0.00011822,0.00013623,0.00 027954,-0.00007029,0.00166126,0.00007965,-0.00026961,0.00009758,-0.000 04011,0.00006650,-0.00003178,-0.00003189,0.00006148,0.00005008,-0.0004 9443,0.00043310,-0.00072099,0.00007486,0.00082300,-0.00004066,0.000061 77,0.00022307,-0.00024184,-0.00071909,-0.00048356,-0.00284655,-0.00089 112,-0.00032215,-0.00108273,0.00436735,-0.01286972,-0.01151717,0.08549 467,-0.27371251,0.00076321,-0.00319325,0.00251935,-0.00029868,-0.00051 485,0.00034653,0.00002706,-0.00044264,0.00016395,-0.00023375,0.0002552 7,-0.00040359,0.00027807,0.00009094,0.00004796,0.00001178,0.00000271,- 0.00002800,-0.00048080,-0.00010901,0.00053244,-0.00005659,-0.00005833, 0.00191262,-0.00104811,0.00546058,-0.01560515,0.01527156,-0.09001973,0 .29682014||-0.00003288,0.00007969,-0.00002013,0.00005633,-0.00002591,0 .00002582,-0.00005792,-0.00000070,-0.00008318,-0.00005371,-0.00006456, -0.00000213,0.00001524,0.00000021,0.00002244,0.00002301,0.00000016,0.0 0002344,0.00005051,0.00002625,0.00002506,0.00001759,-0.00000797,0.0000 0074,0.00001985,0.00001014,-0.00000221,-0.00003081,0.00003979,0.000038 77,-0.00002723,-0.00004110,0.00003401,-0.00000165,-0.00000290,-0.00004 374,0.00001297,0.00000438,0.00000255,0.00000748,-0.00000495,0.00000630 ,-0.00002733,-0.00001025,-0.00002433,-0.00000029,-0.00000235,0.0000011 7,0.00002069,-0.00000393,-0.00000291,0.00002141,0.00000360,-0.00000305 ,-0.00000372,0.00000066,0.00000381,-0.00000950,0.00000225,0.00000318,0 .00000492,-0.00000159,-0.00000463,-0.00000940,-0.00000289,0.00000363,0 .00000445,0.00000197,-0.00000463|||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 24 minutes 31.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 19:04:19 2016.