Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/648708/Gau-21581.inp" -scrdir="/scratch/webmo-13362/648708/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21582. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-Oct-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ----------------------- C7H12Br(+1) bromonium 2 ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 C 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 H 11 B12 4 A11 3 D10 0 H 11 B13 4 A12 3 D11 0 Br 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 6 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.5328 B2 1.50655 B3 1.4724 B4 1.50854 B5 1.53324 B6 1.09361 B7 1.09729 B8 1.09749 B9 1.09776 B10 1.49083 B11 1.09187 B12 1.09399 B13 1.10259 B14 2.27625 B15 1.08953 B16 1.10257 B17 1.09479 B18 1.09696 B19 1.0937 A1 113.27324 A2 120.96593 A3 120.02528 A4 110.47416 A5 110.75627 A6 109.30569 A7 110.89209 A8 111.19946 A9 119.92229 A10 113.48319 A11 111.64549 A12 106.16447 A13 62.6438 A14 116.6149 A15 110.21793 A16 112.63649 A17 109.81071 A18 108.97796 D1 27.47889 D2 -11.05865 D3 -50.49238 D4 -179.56344 D5 -62.55455 D6 80.60957 D7 -163.47779 D8 155.0812 D9 24.48461 D10 149.73672 D11 -94.28405 D12 -109.70458 D13 177.37986 D14 66.5358 D15 -175.32363 D16 71.91091 D17 -171.57888 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.532796 3 6 0 1.383965 0.000000 2.128060 4 6 0 2.522487 0.582567 1.398431 5 6 0 2.373324 0.963292 -0.053631 6 6 0 0.913798 1.108226 -0.536303 7 1 0 0.911219 1.117345 -1.629871 8 1 0 0.527153 2.083919 -0.216042 9 1 0 2.913156 0.221988 -0.656571 10 1 0 2.933306 1.896562 -0.196789 11 6 0 3.709954 1.081583 2.149082 12 1 0 3.836042 0.611283 3.126372 13 1 0 4.628179 0.984809 1.562295 14 1 0 3.543919 2.160519 2.304112 15 35 0 2.474687 -1.681696 1.626775 16 1 0 1.447876 0.044529 3.214797 17 1 0 -0.470170 0.921639 1.913837 18 1 0 -0.577133 -0.829420 1.954164 19 1 0 0.320443 -0.981029 -0.371775 20 1 0 -1.023096 0.151463 -0.355675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532796 0.000000 3 C 2.538503 1.506552 0.000000 4 C 2.942437 2.592370 1.472404 0.000000 5 C 2.561928 3.012864 2.581963 1.508538 0.000000 6 C 1.533236 2.518802 2.923705 2.570485 1.544083 7 H 2.176065 3.475809 3.948923 3.471713 2.155462 8 H 2.160389 2.771108 3.251408 2.973540 2.165762 9 H 2.994468 3.650901 3.184630 2.122657 1.097491 10 H 3.498565 3.897781 3.376733 2.107150 1.097756 11 C 4.421780 3.913233 2.565246 1.490829 2.579247 12 H 4.986290 4.198616 2.717163 2.170721 3.517936 13 H 4.983037 4.731888 3.437275 2.150020 2.774176 14 H 4.747224 4.221627 3.060105 2.086508 2.891815 15 Br 3.405668 2.993495 2.066171 2.276249 3.135283 16 H 3.526081 2.219787 1.089525 2.177948 3.518977 17 H 2.175604 1.102575 2.081617 3.055587 3.458051 18 H 2.199949 1.094793 2.136372 3.451115 3.993777 19 H 1.096959 2.166216 2.888368 3.229158 2.845333 20 H 1.093696 2.153135 3.462054 3.979183 3.505134 6 7 8 9 10 6 C 0.000000 7 H 1.093609 0.000000 8 H 1.097287 1.755188 0.000000 9 H 2.190276 2.399318 3.058408 0.000000 10 H 2.194346 2.598026 2.413513 1.736664 0.000000 11 C 3.876917 4.702625 4.090074 3.040637 2.602015 12 H 4.711863 5.606473 4.928401 3.913301 3.675633 13 H 4.268017 4.901356 4.603145 2.906298 2.607348 14 H 4.011585 4.847220 3.931656 3.594636 2.587861 15 Br 3.859915 4.569990 4.622631 3.004985 4.042233 16 H 3.935409 4.990966 4.096034 4.143190 4.156375 17 H 2.820172 3.808465 2.623343 4.306205 4.121755 18 H 3.489953 4.341704 3.796944 4.483694 4.937688 19 H 2.178102 2.516942 3.075856 2.872372 3.890785 20 H 2.167852 2.509597 2.481361 3.948365 4.327093 11 12 13 14 15 11 C 0.000000 12 H 1.091869 0.000000 13 H 1.093993 1.792579 0.000000 14 H 1.102590 1.778084 1.763010 0.000000 15 Br 3.071547 3.059384 3.428109 4.045326 0.000000 16 H 2.707070 2.456088 3.705296 3.114508 2.560470 17 H 4.189792 4.484420 5.110845 4.219011 3.941059 18 H 4.697770 4.788091 5.526325 5.103457 3.185462 19 H 4.700837 5.208832 5.114855 5.236458 3.020911 20 H 5.435135 5.995608 6.025777 5.654060 4.418718 16 17 18 19 20 16 H 0.000000 17 H 2.478047 0.000000 18 H 2.540403 1.754787 0.000000 19 H 3.896970 3.077213 2.497722 0.000000 20 H 4.343433 2.459590 2.548797 1.757241 0.000000 Stoichiometry C7H12Br(1+) Framework group C1[X(C7H12Br)] Deg. of freedom 54 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 -1.980573 -1.139653 -0.155132 2 6 0 -1.178520 -1.089728 1.150120 3 6 0 -0.031536 -0.113885 1.107030 4 6 0 -0.076375 1.069809 0.232483 5 6 0 -1.155220 1.194321 -0.814549 6 6 0 -2.376075 0.274571 -0.595993 7 1 0 -2.955339 0.243754 -1.523077 8 1 0 -3.028742 0.722270 0.164027 9 1 0 -0.698961 1.012517 -1.796008 10 1 0 -1.453379 2.250507 -0.839850 11 6 0 0.733157 2.275217 0.570445 12 1 0 1.603516 2.054618 1.191725 13 1 0 1.038655 2.820814 -0.327227 14 1 0 0.065119 2.944542 1.137397 15 35 0 1.376086 -0.590648 -0.328365 16 1 0 0.548913 -0.002169 2.022270 17 1 0 -1.817297 -0.736801 1.976605 18 1 0 -0.807600 -2.073723 1.454658 19 1 0 -1.391618 -1.638635 -0.934534 20 1 0 -2.875428 -1.748937 0.000365 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9185469 1.2122815 0.9560581 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 9 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 6 1.00 0.000000000000 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 SP 3 1.00 0.000000000000 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 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 19 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 20 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 159 symmetry adapted cartesian basis functions of A symmetry. There are 159 symmetry adapted basis functions of A symmetry. 159 basis functions, 327 primitive gaussians, 159 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 638.9140827402 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 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= 159 RedAO= T EigKep= 7.32D-04 NBF= 159 NBsUse= 159 1.00D-06 EigRej= -1.00D+00 NBFU= 159 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 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. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2845.40684277 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0065 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -483.12189 -62.08324 -56.60352 -56.59994 -56.59884 Alpha occ. eigenvalues -- -10.48142 -10.45592 -10.37567 -10.37447 -10.36818 Alpha occ. eigenvalues -- -10.34509 -10.34119 -8.79336 -6.74745 -6.73561 Alpha occ. eigenvalues -- -6.73178 -2.86307 -2.86061 -2.85753 -2.84811 Alpha occ. eigenvalues -- -2.84790 -1.07967 -0.96922 -0.96189 -0.91830 Alpha occ. eigenvalues -- -0.87092 -0.81183 -0.77766 -0.70329 -0.67401 Alpha occ. eigenvalues -- -0.64883 -0.62820 -0.61829 -0.60627 -0.58487 Alpha occ. eigenvalues -- -0.57901 -0.56138 -0.55751 -0.52316 -0.50545 Alpha occ. eigenvalues -- -0.49445 -0.49106 -0.48478 -0.47258 Alpha virt. eigenvalues -- -0.27564 -0.21288 -0.08477 -0.05092 -0.04069 Alpha virt. eigenvalues -- -0.03030 -0.02273 -0.01802 -0.00878 0.00193 Alpha virt. eigenvalues -- 0.00737 0.01571 0.02189 0.03708 0.04385 Alpha virt. eigenvalues -- 0.04906 0.07785 0.08954 0.09507 0.12451 Alpha virt. eigenvalues -- 0.13865 0.17378 0.22954 0.24467 0.24729 Alpha virt. eigenvalues -- 0.26486 0.29559 0.30760 0.31691 0.33437 Alpha virt. eigenvalues -- 0.34043 0.34951 0.37927 0.40850 0.44563 Alpha virt. eigenvalues -- 0.46364 0.47636 0.48536 0.50012 0.53250 Alpha virt. eigenvalues -- 0.55210 0.57555 0.57995 0.59943 0.61575 Alpha virt. eigenvalues -- 0.62381 0.66459 0.68070 0.68685 0.70076 Alpha virt. eigenvalues -- 0.70886 0.72125 0.74763 0.75288 0.75939 Alpha virt. eigenvalues -- 0.76940 0.78230 0.79766 0.80605 0.82396 Alpha virt. eigenvalues -- 0.84946 0.90985 0.97464 1.01897 1.09343 Alpha virt. eigenvalues -- 1.15054 1.19529 1.23540 1.29860 1.32344 Alpha virt. eigenvalues -- 1.34482 1.42203 1.45424 1.50894 1.55432 Alpha virt. eigenvalues -- 1.56504 1.60218 1.65341 1.68281 1.72640 Alpha virt. eigenvalues -- 1.73061 1.75320 1.76607 1.80232 1.81925 Alpha virt. eigenvalues -- 1.82073 1.91554 1.95633 1.97338 2.00633 Alpha virt. eigenvalues -- 2.03189 2.06202 2.10441 2.15193 2.17769 Alpha virt. eigenvalues -- 2.19569 2.22799 2.23649 2.25997 2.36289 Alpha virt. eigenvalues -- 2.40370 2.45140 2.49366 2.51166 2.66010 Alpha virt. eigenvalues -- 2.69851 3.91830 4.02749 4.07377 4.16812 Alpha virt. eigenvalues -- 4.30105 4.34750 4.41215 8.47426 73.98342 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -483.12189 -62.08324 -56.60352 -56.59994 -56.59884 1 1 C 1S -0.00001 -0.00007 -0.00011 0.00004 -0.00005 2 2S -0.00006 -0.00048 -0.00026 0.00021 -0.00019 3 2PX -0.00005 -0.00046 -0.00062 -0.00018 -0.00034 4 2PY -0.00003 -0.00027 -0.00019 -0.00014 -0.00020 5 2PZ -0.00004 -0.00033 -0.00022 -0.00013 -0.00017 6 3S 0.00001 0.00012 -0.00020 -0.00361 0.00034 7 3PX 0.00007 0.00058 0.00023 -0.00036 0.00069 8 3PY 0.00050 0.00431 0.00309 0.00031 0.00254 9 3PZ 0.00011 0.00095 -0.00215 -0.00013 0.00053 10 4XX -0.00000 -0.00005 -0.00044 -0.00001 -0.00022 11 4YY -0.00000 -0.00001 -0.00010 0.00005 -0.00003 12 4ZZ 0.00000 0.00000 -0.00020 0.00000 0.00002 13 4XY 0.00000 0.00002 -0.00002 0.00006 -0.00004 14 4XZ 0.00000 0.00002 -0.00009 -0.00008 0.00005 15 4YZ -0.00001 -0.00009 -0.00006 0.00003 0.00002 16 2 C 1S -0.00002 -0.00014 -0.00036 -0.00015 -0.00011 17 2S -0.00014 -0.00119 -0.00136 -0.00073 -0.00040 18 2PX 0.00002 0.00016 -0.00003 0.00000 -0.00008 19 2PY 0.00001 0.00006 0.00005 0.00018 0.00005 20 2PZ 0.00005 0.00042 0.00057 0.00023 0.00025 21 3S 0.00038 0.00331 0.00903 0.00487 0.00117 22 3PX 0.00034 0.00290 0.00173 0.00136 0.00130 23 3PY 0.00016 0.00133 0.00117 0.00110 -0.00044 24 3PZ -0.00034 -0.00300 -0.00472 -0.00303 -0.00094 25 4XX 0.00003 0.00028 -0.00058 -0.00012 -0.00011 26 4YY 0.00001 0.00009 -0.00067 -0.00012 -0.00017 27 4ZZ -0.00001 -0.00008 -0.00048 -0.00015 -0.00026 28 4XY 0.00003 0.00025 0.00014 0.00017 0.00011 29 4XZ -0.00004 -0.00035 -0.00012 -0.00010 -0.00007 30 4YZ -0.00001 -0.00008 -0.00021 -0.00014 -0.00007 31 3 C 1S 0.00001 0.00011 0.00056 0.00031 0.00003 32 2S 0.00016 0.00142 0.00265 0.00165 0.00014 33 2PX -0.00016 -0.00139 0.00021 0.00001 -0.00003 34 2PY 0.00009 0.00077 0.00011 -0.00035 -0.00011 35 2PZ 0.00007 0.00063 -0.00102 -0.00002 -0.00033 36 3S 0.00011 0.00104 -0.00943 -0.01391 -0.00017 37 3PX 0.00065 0.00558 0.00329 0.00174 0.00003 38 3PY 0.00006 0.00048 -0.00045 -0.00284 0.00065 39 3PZ 0.00009 0.00082 0.00583 0.00560 0.00085 40 4XX -0.00013 -0.00110 0.00078 0.00035 -0.00003 41 4YY -0.00004 -0.00033 0.00090 0.00024 -0.00001 42 4ZZ -0.00009 -0.00076 0.00052 0.00013 0.00016 43 4XY 0.00003 0.00030 0.00021 -0.00016 -0.00012 44 4XZ 0.00010 0.00092 0.00080 0.00018 -0.00003 45 4YZ -0.00006 -0.00051 0.00011 0.00030 0.00003 46 4 C 1S 0.00001 0.00006 0.00022 -0.00029 -0.00002 47 2S 0.00024 0.00203 0.00024 -0.00108 -0.00011 48 2PX 0.00000 0.00002 0.00074 -0.00029 -0.00005 49 2PY 0.00001 0.00005 -0.00101 0.00055 -0.00016 50 2PZ 0.00004 0.00036 0.00007 0.00005 0.00003 51 3S -0.00012 -0.00108 0.00015 0.01062 0.00074 52 3PX -0.00025 -0.00208 -0.00149 0.00006 0.00218 53 3PY -0.00013 -0.00110 -0.00305 -0.00794 0.00150 54 3PZ -0.00012 -0.00101 0.00105 0.00336 0.00049 55 4XX -0.00014 -0.00115 0.00071 -0.00065 -0.00012 56 4YY -0.00014 -0.00119 0.00085 -0.00011 0.00017 57 4ZZ -0.00003 -0.00026 0.00050 -0.00057 -0.00010 58 4XY 0.00011 0.00093 -0.00011 0.00005 0.00009 59 4XZ 0.00003 0.00022 0.00000 0.00020 -0.00007 60 4YZ -0.00004 -0.00034 0.00014 -0.00040 0.00009 61 5 C 1S -0.00001 -0.00012 -0.00026 0.00006 -0.00012 62 2S -0.00011 -0.00091 -0.00086 0.00026 -0.00053 63 2PX -0.00003 -0.00030 -0.00046 0.00011 -0.00015 64 2PY 0.00004 0.00033 0.00047 -0.00023 0.00018 65 2PZ -0.00004 -0.00035 -0.00016 0.00001 -0.00008 66 3S 0.00009 0.00091 0.00496 -0.00096 0.00328 67 3PX 0.00011 0.00100 0.00154 -0.00011 0.00036 68 3PY -0.00046 -0.00404 -0.00349 0.00364 -0.00226 69 3PZ 0.00023 0.00205 0.00053 -0.00059 0.00138 70 4XX 0.00003 0.00024 -0.00038 0.00004 -0.00014 71 4YY -0.00001 -0.00009 -0.00056 0.00020 -0.00023 72 4ZZ -0.00001 -0.00010 -0.00046 -0.00000 -0.00008 73 4XY -0.00003 -0.00028 0.00004 0.00017 0.00001 74 4XZ 0.00000 0.00001 -0.00006 0.00002 0.00007 75 4YZ -0.00001 -0.00010 -0.00006 0.00018 -0.00009 76 6 C 1S 0.00002 0.00016 0.00018 -0.00003 0.00010 77 2S 0.00010 0.00085 0.00087 -0.00014 0.00048 78 2PX 0.00000 0.00002 -0.00007 0.00003 -0.00003 79 2PY -0.00001 -0.00012 -0.00014 0.00009 -0.00005 80 2PZ -0.00001 -0.00006 -0.00005 0.00017 -0.00008 81 3S -0.00066 -0.00578 -0.00629 0.00208 -0.00401 82 3PX -0.00037 -0.00326 -0.00273 0.00116 -0.00183 83 3PY 0.00024 0.00209 0.00199 -0.00064 0.00076 84 3PZ -0.00013 -0.00112 -0.00019 -0.00119 -0.00014 85 4XX -0.00002 -0.00015 -0.00005 0.00008 -0.00005 86 4YY 0.00003 0.00029 0.00029 -0.00006 0.00016 87 4ZZ 0.00003 0.00022 0.00029 -0.00008 0.00017 88 4XY 0.00002 0.00020 0.00018 -0.00001 0.00009 89 4XZ -0.00001 -0.00011 -0.00010 -0.00001 -0.00003 90 4YZ 0.00001 0.00009 0.00004 -0.00002 0.00005 91 7 H 1S 0.00002 0.00021 0.00026 -0.00017 0.00015 92 2S -0.00009 -0.00076 -0.00008 -0.00048 -0.00000 93 8 H 1S 0.00002 0.00020 0.00018 0.00012 0.00011 94 2S -0.00007 -0.00062 -0.00048 0.00059 -0.00032 95 9 H 1S -0.00011 -0.00091 -0.00069 0.00058 -0.00045 96 2S 0.00041 0.00354 -0.00013 -0.00114 0.00093 97 10 H 1S 0.00006 0.00047 0.00024 -0.00030 0.00008 98 2S 0.00016 0.00138 0.00112 -0.00121 0.00069 99 11 C 1S -0.00001 -0.00011 -0.00019 0.00010 0.00008 100 2S -0.00012 -0.00103 -0.00067 0.00034 0.00041 101 2PX -0.00003 -0.00026 -0.00016 0.00021 0.00012 102 2PY 0.00002 0.00021 0.00036 -0.00026 -0.00010 103 2PZ 0.00005 0.00044 0.00019 -0.00019 -0.00014 104 3S 0.00027 0.00236 0.00446 -0.00024 -0.00249 105 3PX 0.00016 0.00141 0.00054 -0.00229 0.00010 106 3PY -0.00046 -0.00397 -0.00274 0.00190 0.00186 107 3PZ -0.00035 -0.00306 -0.00170 -0.00042 0.00110 108 4XX -0.00002 -0.00021 -0.00049 0.00034 0.00014 109 4YY 0.00007 0.00059 -0.00014 -0.00010 -0.00007 110 4ZZ -0.00000 -0.00005 -0.00038 0.00031 0.00016 111 4XY -0.00001 -0.00012 -0.00009 0.00007 -0.00007 112 4XZ 0.00000 0.00001 0.00015 0.00000 -0.00010 113 4YZ 0.00001 0.00009 0.00002 0.00012 -0.00001 114 12 H 1S -0.00009 -0.00075 -0.00055 0.00037 0.00045 115 2S 0.00020 0.00170 0.00013 0.00108 -0.00086 116 13 H 1S -0.00008 -0.00069 -0.00029 0.00019 0.00016 117 2S -0.00001 -0.00013 -0.00060 -0.00019 0.00027 118 14 H 1S 0.00004 0.00031 0.00012 -0.00015 -0.00005 119 2S 0.00026 0.00228 0.00091 -0.00106 -0.00059 120 15 Br 1S 0.99481 -0.42143 -0.00009 -0.00007 0.00007 121 2S 0.03214 1.16704 0.00216 -0.00003 0.00016 122 3S -0.04285 -0.27903 -0.00475 0.00049 -0.00081 123 4S -0.04311 -0.39994 -0.00305 0.00030 -0.00050 124 5S -0.02405 -0.20739 0.00362 -0.00049 0.00086 125 6S -0.02060 -0.17811 -0.02011 0.00272 -0.00395 126 7PX -0.00002 -0.00061 0.70026 0.03131 0.68059 127 7PY 0.00001 0.00034 -0.42772 0.77989 0.40432 128 7PZ 0.00001 0.00054 -0.53024 -0.58778 0.57275 129 8PX 0.00008 0.00060 0.04430 0.00196 0.04273 130 8PY -0.00004 -0.00032 -0.02701 0.04896 0.02534 131 8PZ -0.00003 -0.00023 -0.03345 -0.03686 0.03586 132 9PX -0.00035 -0.00304 -0.01502 -0.00060 -0.01327 133 9PY 0.00019 0.00164 0.00899 -0.01504 -0.00759 134 9PZ 0.00015 0.00130 0.01091 0.01116 -0.01063 135 10PX 0.00069 0.00602 0.00793 -0.00018 0.00656 136 10PY -0.00036 -0.00315 -0.00499 0.00679 0.00337 137 10PZ -0.00040 -0.00345 -0.00535 -0.00445 0.00488 138 11XX 0.04109 0.36015 0.00456 -0.00047 0.00079 139 11YY 0.04108 0.36009 0.00457 -0.00044 0.00075 140 11ZZ 0.04108 0.36010 0.00452 -0.00048 0.00075 141 11XY -0.00000 -0.00005 -0.00005 -0.00000 -0.00001 142 11XZ -0.00000 -0.00007 -0.00002 0.00002 0.00001 143 11YZ 0.00000 0.00004 0.00001 -0.00000 -0.00000 144 12XX 0.01096 0.09452 0.00680 -0.00056 0.00091 145 12YY 0.01101 0.09496 0.00653 -0.00097 0.00132 146 12ZZ 0.01097 0.09464 0.00686 -0.00058 0.00148 147 12XY 0.00002 0.00020 0.00026 0.00004 0.00004 148 12XZ 0.00005 0.00042 -0.00005 -0.00028 -0.00009 149 12YZ -0.00003 -0.00029 -0.00009 0.00009 0.00012 150 16 H 1S -0.00005 -0.00045 -0.00058 -0.00002 0.00008 151 2S 0.00005 0.00041 -0.00051 -0.00026 -0.00122 152 17 H 1S 0.00002 0.00013 -0.00004 0.00003 0.00009 153 2S 0.00017 0.00152 0.00089 0.00070 0.00058 154 18 H 1S -0.00009 -0.00075 -0.00048 -0.00042 -0.00027 155 2S 0.00023 0.00195 0.00001 0.00046 -0.00014 156 19 H 1S -0.00008 -0.00071 -0.00028 0.00008 -0.00056 157 2S 0.00055 0.00474 0.00044 0.00066 0.00244 158 20 H 1S 0.00004 0.00031 0.00023 0.00013 0.00022 159 2S 0.00016 0.00139 0.00134 0.00062 0.00090 6 7 8 9 10 O O O O O Eigenvalues -- -10.48142 -10.45592 -10.37567 -10.37447 -10.36818 1 1 C 1S -0.00003 -0.00008 -0.00015 -0.00004 0.00384 2 2S -0.00009 -0.00022 -0.00028 -0.00007 -0.00003 3 2PX 0.00002 -0.00018 -0.00006 -0.00000 0.00002 4 2PY -0.00002 -0.00007 -0.00016 -0.00003 -0.00004 5 2PZ -0.00001 -0.00007 0.00009 -0.00001 -0.00002 6 3S 0.00075 -0.00032 0.00080 0.00040 0.00425 7 3PX -0.00022 0.00029 0.00057 0.00007 0.00131 8 3PY 0.00010 0.00044 0.00039 0.00013 -0.00019 9 3PZ -0.00020 -0.00066 -0.00008 0.00024 0.00187 10 4XX -0.00004 -0.00006 -0.00005 -0.00002 -0.00017 11 4YY -0.00003 -0.00005 -0.00006 -0.00001 -0.00020 12 4ZZ -0.00004 -0.00011 -0.00011 -0.00002 -0.00033 13 4XY -0.00001 0.00007 0.00002 0.00001 -0.00001 14 4XZ 0.00002 -0.00001 0.00000 0.00002 -0.00013 15 4YZ -0.00004 -0.00001 -0.00001 0.00001 0.00003 16 2 C 1S -0.00003 0.00127 0.00007 0.00004 0.99305 17 2S -0.00006 -0.00047 0.00013 -0.00001 0.05052 18 2PX -0.00005 0.00002 -0.00001 -0.00001 0.00028 19 2PY -0.00010 -0.00003 0.00003 0.00001 0.00044 20 2PZ 0.00001 0.00007 -0.00001 0.00001 -0.00003 21 3S -0.00013 0.00631 -0.00035 -0.00012 -0.02090 22 3PX 0.00008 0.00164 0.00032 0.00026 -0.00071 23 3PY -0.00014 0.00184 -0.00033 -0.00002 -0.00195 24 3PZ 0.00006 -0.00155 0.00052 0.00023 0.00117 25 4XX -0.00002 -0.00032 0.00006 0.00001 -0.00890 26 4YY -0.00007 -0.00028 0.00003 0.00002 -0.00886 27 4ZZ -0.00002 -0.00014 -0.00001 -0.00002 -0.00897 28 4XY -0.00001 -0.00011 0.00001 0.00002 -0.00009 29 4XZ 0.00003 -0.00009 0.00002 0.00001 -0.00003 30 4YZ -0.00006 -0.00008 0.00005 -0.00000 0.00004 31 3 C 1S 0.00638 0.99319 0.00000 -0.00000 -0.00158 32 2S 0.00028 0.05051 -0.00017 -0.00026 -0.00038 33 2PX 0.00007 0.00046 -0.00002 -0.00006 0.00009 34 2PY -0.00007 0.00001 -0.00008 -0.00010 0.00011 35 2PZ -0.00002 -0.00095 0.00012 0.00002 0.00006 36 3S 0.00522 -0.02317 0.00054 0.00105 0.00599 37 3PX -0.00074 0.00097 0.00051 -0.00007 -0.00253 38 3PY 0.00240 -0.00072 0.00069 0.00060 -0.00175 39 3PZ -0.00110 0.00486 -0.00013 -0.00065 -0.00039 40 4XX -0.00008 -0.00879 -0.00004 -0.00012 -0.00033 41 4YY -0.00033 -0.00870 0.00000 -0.00006 -0.00032 42 4ZZ -0.00026 -0.00871 -0.00007 -0.00002 -0.00016 43 4XY 0.00006 0.00010 0.00006 -0.00001 -0.00020 44 4XZ 0.00010 0.00019 0.00001 0.00006 0.00005 45 4YZ 0.00019 -0.00002 -0.00003 -0.00006 0.00000 46 4 C 1S 0.99320 -0.00656 -0.00132 -0.00143 0.00000 47 2S 0.04971 -0.00045 -0.00030 -0.00011 -0.00009 48 2PX 0.00056 0.00011 0.00017 -0.00017 -0.00000 49 2PY -0.00074 0.00012 0.00002 -0.00019 0.00012 50 2PZ -0.00008 -0.00015 0.00016 -0.00007 -0.00007 51 3S -0.02096 0.00586 0.00524 0.00331 -0.00018 52 3PX -0.00124 -0.00135 -0.00324 0.00182 0.00006 53 3PY 0.00277 -0.00448 -0.00008 0.00277 -0.00008 54 3PZ -0.00038 0.00226 -0.00289 0.00072 -0.00001 55 4XX -0.00862 -0.00000 -0.00032 -0.00022 -0.00001 56 4YY -0.00856 -0.00018 -0.00017 -0.00035 -0.00007 57 4ZZ -0.00858 -0.00016 -0.00035 -0.00014 -0.00003 58 4XY 0.00014 0.00009 0.00005 -0.00018 0.00000 59 4XZ 0.00011 0.00001 -0.00018 -0.00007 0.00005 60 4YZ -0.00006 0.00016 0.00004 -0.00006 -0.00004 61 5 C 1S 0.00105 -0.00007 0.99305 0.00278 -0.00001 62 2S -0.00027 -0.00011 0.05061 -0.00008 0.00016 63 2PX -0.00010 -0.00010 0.00037 -0.00008 0.00005 64 2PY 0.00002 0.00005 -0.00005 -0.00007 -0.00002 65 2PZ -0.00012 -0.00007 0.00026 -0.00001 -0.00004 66 3S 0.00439 -0.00015 -0.02181 0.00087 -0.00098 67 3PX 0.00169 0.00074 -0.00099 0.00058 0.00006 68 3PY -0.00088 0.00062 0.00113 -0.00007 0.00065 69 3PZ 0.00104 -0.00030 -0.00179 0.00023 -0.00022 70 4XX -0.00030 -0.00003 -0.00898 -0.00010 0.00005 71 4YY -0.00018 -0.00003 -0.00890 -0.00005 0.00001 72 4ZZ -0.00031 -0.00008 -0.00893 -0.00007 0.00000 73 4XY -0.00006 0.00006 -0.00007 -0.00003 -0.00001 74 4XZ -0.00023 0.00003 -0.00005 0.00007 0.00004 75 4YZ -0.00002 0.00001 0.00009 -0.00003 0.00005 76 6 C 1S -0.00004 -0.00002 0.00306 -0.00000 -0.00028 77 2S -0.00010 0.00000 -0.00018 -0.00006 -0.00044 78 2PX -0.00012 -0.00004 -0.00006 -0.00001 -0.00007 79 2PY -0.00009 0.00001 0.00002 0.00003 0.00008 80 2PZ -0.00011 0.00001 -0.00002 0.00002 -0.00017 81 3S -0.00042 0.00027 0.00480 0.00019 0.00163 82 3PX 0.00007 0.00011 0.00197 0.00015 0.00074 83 3PY 0.00056 0.00045 0.00134 0.00006 -0.00013 84 3PZ 0.00053 -0.00029 -0.00001 -0.00015 0.00095 85 4XX -0.00002 -0.00002 -0.00030 0.00000 -0.00010 86 4YY -0.00006 -0.00000 -0.00028 -0.00001 -0.00011 87 4ZZ -0.00004 -0.00005 -0.00019 -0.00002 -0.00009 88 4XY 0.00002 0.00005 -0.00013 0.00002 -0.00003 89 4XZ 0.00002 -0.00002 0.00002 0.00002 0.00005 90 4YZ -0.00002 -0.00002 0.00007 -0.00001 -0.00002 91 7 H 1S 0.00006 -0.00002 -0.00011 -0.00003 -0.00001 92 2S 0.00045 -0.00011 -0.00006 0.00002 0.00062 93 8 H 1S -0.00007 0.00005 -0.00024 0.00004 -0.00015 94 2S -0.00023 -0.00006 0.00005 0.00001 -0.00033 95 9 H 1S -0.00022 0.00001 0.00017 0.00000 0.00009 96 2S -0.00022 -0.00033 0.00289 -0.00033 0.00003 97 10 H 1S -0.00007 0.00001 0.00011 -0.00011 0.00000 98 2S 0.00005 -0.00009 0.00268 0.00017 -0.00017 99 11 C 1S 0.00121 -0.00011 -0.00287 0.99288 -0.00005 100 2S -0.00020 -0.00027 -0.00035 0.05035 -0.00005 101 2PX 0.00008 0.00002 0.00009 -0.00034 -0.00001 102 2PY 0.00015 0.00004 -0.00001 -0.00029 -0.00000 103 2PZ 0.00001 -0.00007 0.00006 -0.00006 -0.00000 104 3S 0.00421 0.00209 0.00121 -0.01781 0.00018 105 3PX -0.00026 -0.00056 -0.00018 0.00125 -0.00011 106 3PY -0.00208 -0.00052 -0.00042 0.00115 -0.00012 107 3PZ -0.00006 -0.00041 0.00013 0.00035 0.00002 108 4XX -0.00027 -0.00010 -0.00006 -0.00918 0.00000 109 4YY -0.00026 -0.00006 0.00006 -0.00924 0.00002 110 4ZZ -0.00013 -0.00003 -0.00005 -0.00918 -0.00001 111 4XY -0.00024 0.00003 0.00001 -0.00002 0.00001 112 4XZ -0.00009 0.00009 0.00002 0.00000 0.00001 113 4YZ -0.00008 0.00002 -0.00004 -0.00002 -0.00001 114 12 H 1S -0.00015 -0.00007 -0.00004 -0.00001 -0.00004 115 2S -0.00069 -0.00003 0.00001 0.00242 0.00013 116 13 H 1S -0.00012 -0.00007 -0.00003 0.00001 0.00001 117 2S 0.00014 0.00001 -0.00004 0.00260 -0.00000 118 14 H 1S -0.00016 -0.00003 -0.00004 0.00003 0.00000 119 2S 0.00036 -0.00024 -0.00024 0.00279 -0.00005 120 15 Br 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 121 2S -0.00004 -0.00002 -0.00001 -0.00000 -0.00001 122 3S 0.00012 0.00009 0.00004 0.00002 0.00004 123 4S 0.00004 -0.00006 -0.00004 -0.00003 -0.00004 124 5S -0.00167 -0.00124 -0.00039 -0.00039 -0.00061 125 6S 0.00472 0.00466 0.00091 0.00084 0.00138 126 7PX -0.00001 -0.00002 0.00001 0.00000 0.00001 127 7PY 0.00002 0.00000 -0.00001 -0.00001 -0.00000 128 7PZ 0.00000 0.00002 -0.00000 -0.00000 -0.00001 129 8PX 0.00003 0.00006 -0.00004 -0.00001 -0.00005 130 8PY -0.00006 -0.00000 0.00002 0.00003 0.00000 131 8PZ -0.00000 -0.00006 0.00001 0.00001 0.00003 132 9PX -0.00005 -0.00032 0.00022 0.00007 0.00028 133 9PY 0.00014 0.00006 -0.00009 -0.00018 -0.00000 134 9PZ -0.00001 0.00031 -0.00004 -0.00007 -0.00015 135 10PX -0.00139 -0.00163 -0.00020 -0.00007 -0.00025 136 10PY 0.00159 0.00026 0.00006 0.00022 0.00003 137 10PZ 0.00046 0.00161 0.00008 -0.00002 0.00017 138 11XX -0.00009 -0.00006 -0.00002 -0.00000 -0.00002 139 11YY -0.00013 -0.00001 -0.00001 -0.00002 -0.00001 140 11ZZ -0.00006 -0.00005 -0.00001 0.00001 -0.00001 141 11XY 0.00006 -0.00001 0.00001 0.00000 -0.00001 142 11XZ 0.00001 0.00004 -0.00000 0.00000 0.00001 143 11YZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 144 12XX -0.00053 -0.00011 -0.00026 -0.00025 -0.00039 145 12YY -0.00013 -0.00089 -0.00030 -0.00016 -0.00037 146 12ZZ -0.00101 -0.00019 -0.00030 -0.00033 -0.00042 147 12XY -0.00081 -0.00000 0.00003 0.00001 0.00009 148 12XZ -0.00014 -0.00076 0.00002 0.00003 -0.00000 149 12YZ 0.00016 0.00012 0.00003 -0.00002 0.00003 150 16 H 1S -0.00014 -0.00011 -0.00003 -0.00007 -0.00008 151 2S -0.00006 0.00153 -0.00009 0.00012 0.00009 152 17 H 1S 0.00004 -0.00019 0.00006 0.00003 0.00017 153 2S -0.00015 0.00024 -0.00003 -0.00003 0.00291 154 18 H 1S -0.00003 -0.00016 -0.00001 -0.00002 0.00006 155 2S 0.00016 0.00006 -0.00020 -0.00002 0.00240 156 19 H 1S 0.00005 0.00001 -0.00009 0.00000 -0.00017 157 2S -0.00033 -0.00053 -0.00024 0.00003 -0.00002 158 20 H 1S -0.00005 0.00002 -0.00001 -0.00002 -0.00013 159 2S -0.00011 0.00061 0.00048 0.00004 -0.00015 11 12 13 14 15 O O O O O Eigenvalues -- -10.34509 -10.34119 -8.79336 -6.74745 -6.73561 1 1 C 1S 0.02722 0.99267 0.00011 0.00006 -0.00003 2 2S 0.00121 0.05029 0.00063 0.00022 -0.00015 3 2PX 0.00001 0.00022 0.00069 0.00039 0.00010 4 2PY -0.00004 0.00023 0.00038 0.00012 0.00008 5 2PZ -0.00002 0.00018 0.00046 0.00013 0.00008 6 3S 0.00356 -0.02010 -0.00010 0.00004 0.00234 7 3PX -0.00056 -0.00069 -0.00083 -0.00017 0.00028 8 3PY 0.00198 -0.00154 -0.00628 -0.00203 -0.00012 9 3PZ -0.00106 -0.00081 -0.00129 0.00131 0.00005 10 4XX -0.00038 -0.00882 0.00015 0.00025 0.00000 11 4YY -0.00057 -0.00894 0.00003 0.00005 -0.00002 12 4ZZ -0.00037 -0.00891 0.00002 0.00011 0.00000 13 4XY 0.00008 0.00004 -0.00001 0.00002 -0.00003 14 4XZ -0.00008 -0.00010 -0.00002 0.00006 0.00005 15 4YZ 0.00007 0.00002 0.00012 0.00004 -0.00002 16 2 C 1S -0.00001 -0.00406 0.00023 0.00020 0.00008 17 2S -0.00041 -0.00038 0.00165 0.00092 0.00046 18 2PX 0.00011 0.00000 -0.00016 0.00002 0.00000 19 2PY -0.00013 0.00002 -0.00008 -0.00005 -0.00011 20 2PZ 0.00009 0.00007 -0.00062 -0.00035 -0.00014 21 3S 0.00162 0.00453 -0.00472 -0.00530 -0.00281 22 3PX -0.00053 -0.00148 -0.00417 -0.00117 -0.00086 23 3PY 0.00090 -0.00023 -0.00179 -0.00063 -0.00071 24 3PZ -0.00047 -0.00190 0.00444 0.00303 0.00198 25 4XX -0.00015 -0.00016 -0.00030 0.00026 0.00004 26 4YY -0.00008 -0.00009 -0.00003 0.00033 0.00005 27 4ZZ -0.00011 -0.00029 0.00016 0.00023 0.00007 28 4XY -0.00002 -0.00006 -0.00033 -0.00009 -0.00010 29 4XZ 0.00004 -0.00017 0.00046 0.00008 0.00007 30 4YZ -0.00004 -0.00002 0.00009 0.00012 0.00008 31 3 C 1S 0.00000 -0.00002 -0.00016 -0.00031 -0.00018 32 2S -0.00001 -0.00028 -0.00192 -0.00190 -0.00107 33 2PX 0.00010 0.00009 0.00193 -0.00008 0.00001 34 2PY -0.00003 0.00011 -0.00108 -0.00011 0.00020 35 2PZ -0.00000 0.00013 -0.00086 0.00059 -0.00001 36 3S -0.00044 0.00060 -0.00209 0.00531 0.00860 37 3PX 0.00034 -0.00046 -0.00789 -0.00204 -0.00105 38 3PY 0.00005 -0.00047 -0.00061 0.00029 0.00190 39 3PZ 0.00021 -0.00055 -0.00105 -0.00359 -0.00353 40 4XX -0.00006 -0.00007 0.00153 -0.00026 -0.00015 41 4YY 0.00001 -0.00010 0.00041 -0.00043 -0.00009 42 4ZZ -0.00004 -0.00004 0.00114 -0.00012 -0.00002 43 4XY 0.00001 0.00006 -0.00045 -0.00016 0.00007 44 4XZ -0.00002 0.00004 -0.00139 -0.00057 -0.00012 45 4YZ -0.00001 -0.00001 0.00071 0.00000 -0.00015 46 4 C 1S -0.00002 0.00001 -0.00014 -0.00012 0.00016 47 2S -0.00017 0.00002 -0.00263 -0.00045 0.00080 48 2PX 0.00013 -0.00000 -0.00004 -0.00047 0.00019 49 2PY 0.00002 0.00012 -0.00002 0.00064 -0.00035 50 2PZ 0.00006 0.00005 -0.00050 -0.00004 -0.00003 51 3S 0.00002 -0.00059 0.00196 -0.00000 -0.00657 52 3PX -0.00021 0.00015 0.00263 0.00101 -0.00006 53 3PY -0.00041 -0.00028 0.00153 0.00180 0.00507 54 3PZ -0.00009 0.00002 0.00147 -0.00060 -0.00218 55 4XX -0.00003 -0.00004 0.00140 -0.00031 0.00031 56 4YY -0.00007 -0.00006 0.00149 -0.00037 0.00000 57 4ZZ -0.00006 -0.00000 0.00023 -0.00024 0.00029 58 4XY 0.00002 -0.00005 -0.00125 0.00000 -0.00000 59 4XZ -0.00000 0.00001 -0.00030 -0.00002 -0.00010 60 4YZ -0.00005 -0.00004 0.00043 -0.00005 0.00022 61 5 C 1S -0.00333 0.00012 0.00020 0.00015 -0.00004 62 2S -0.00049 -0.00027 0.00129 0.00061 -0.00018 63 2PX 0.00006 0.00003 0.00047 0.00029 -0.00008 64 2PY 0.00006 0.00016 -0.00050 -0.00030 0.00015 65 2PZ -0.00004 0.00004 0.00048 0.00009 -0.00001 66 3S 0.00551 0.00089 -0.00183 -0.00296 0.00049 67 3PX -0.00197 0.00006 -0.00148 -0.00106 0.00009 68 3PY -0.00165 -0.00055 0.00604 0.00232 -0.00240 69 3PZ 0.00054 -0.00015 -0.00308 -0.00031 0.00045 70 4XX -0.00036 -0.00007 -0.00025 0.00018 -0.00001 71 4YY -0.00022 -0.00004 0.00018 0.00028 -0.00011 72 4ZZ -0.00010 -0.00012 0.00021 0.00024 -0.00000 73 4XY -0.00015 0.00001 0.00034 -0.00001 -0.00010 74 4XZ 0.00001 0.00000 -0.00001 0.00003 -0.00001 75 4YZ 0.00003 -0.00004 0.00013 0.00003 -0.00011 76 6 C 1S 0.99268 -0.02743 -0.00023 -0.00010 0.00002 77 2S 0.05029 -0.00158 -0.00126 -0.00055 0.00010 78 2PX 0.00034 -0.00002 -0.00001 0.00005 -0.00002 79 2PY 0.00007 0.00006 0.00017 0.00008 -0.00006 80 2PZ 0.00012 0.00002 0.00008 0.00003 -0.00010 81 3S -0.02008 0.00508 0.00855 0.00386 -0.00138 82 3PX -0.00188 0.00038 0.00487 0.00173 -0.00081 83 3PY 0.00005 -0.00225 -0.00303 -0.00132 0.00046 84 3PZ -0.00058 0.00083 0.00159 0.00012 0.00072 85 4XX -0.00894 0.00011 0.00021 0.00005 -0.00006 86 4YY -0.00896 -0.00013 -0.00038 -0.00014 0.00003 87 4ZZ -0.00876 0.00015 -0.00031 -0.00015 0.00005 88 4XY -0.00002 0.00004 -0.00026 -0.00010 0.00001 89 4XZ 0.00001 -0.00003 0.00014 0.00006 0.00001 90 4YZ 0.00005 0.00008 -0.00012 -0.00003 0.00001 91 7 H 1S 0.00005 -0.00014 -0.00029 -0.00015 0.00010 92 2S 0.00246 -0.00020 0.00109 0.00007 0.00028 93 8 H 1S 0.00012 -0.00019 -0.00027 -0.00010 -0.00007 94 2S 0.00291 -0.00007 0.00093 0.00033 -0.00040 95 9 H 1S -0.00024 -0.00005 0.00131 0.00042 -0.00037 96 2S 0.00014 -0.00042 -0.00508 0.00007 0.00088 97 10 H 1S -0.00015 -0.00002 -0.00065 -0.00015 0.00019 98 2S -0.00014 0.00037 -0.00210 -0.00081 0.00082 99 11 C 1S -0.00001 0.00000 0.00019 0.00012 -0.00006 100 2S -0.00007 -0.00009 0.00142 0.00050 -0.00025 101 2PX -0.00002 0.00000 0.00039 0.00011 -0.00014 102 2PY -0.00001 -0.00001 -0.00035 -0.00022 0.00017 103 2PZ 0.00003 -0.00002 -0.00063 -0.00013 0.00012 104 3S 0.00045 0.00053 -0.00353 -0.00281 0.00007 105 3PX -0.00015 -0.00024 -0.00207 -0.00042 0.00155 106 3PY -0.00018 -0.00014 0.00580 0.00189 -0.00128 107 3PZ -0.00020 0.00004 0.00441 0.00116 0.00025 108 4XX -0.00001 0.00000 0.00034 0.00027 -0.00018 109 4YY -0.00000 -0.00001 -0.00069 0.00004 0.00008 110 4ZZ 0.00001 -0.00003 0.00015 0.00021 -0.00017 111 4XY 0.00003 0.00003 0.00016 0.00005 -0.00004 112 4XZ 0.00001 0.00000 -0.00003 -0.00008 -0.00001 113 4YZ 0.00000 0.00001 -0.00013 -0.00002 -0.00006 114 12 H 1S -0.00001 -0.00001 0.00108 0.00036 -0.00023 115 2S 0.00005 -0.00003 -0.00241 -0.00015 -0.00072 116 13 H 1S -0.00008 -0.00001 0.00094 0.00019 -0.00013 117 2S 0.00008 0.00003 0.00027 0.00040 0.00017 118 14 H 1S 0.00002 -0.00004 -0.00043 -0.00008 0.00010 119 2S -0.00003 -0.00009 -0.00338 -0.00067 0.00075 120 15 Br 1S 0.00000 -0.00000 0.16781 0.00088 0.00006 121 2S 0.00002 -0.00000 -0.94013 -0.00573 -0.00029 122 3S -0.00006 0.00002 0.86594 0.00703 0.00016 123 4S 0.00001 -0.00002 1.24516 0.00628 0.00044 124 5S 0.00043 0.00005 0.29668 -0.00240 0.00060 125 6S -0.00115 -0.00014 0.25711 0.01410 -0.00173 126 7PX -0.00001 0.00001 0.00183 -0.30227 -0.00404 127 7PY 0.00000 -0.00000 -0.00102 0.19062 -0.34144 128 7PZ 0.00000 -0.00000 -0.00146 0.24185 0.26409 129 8PX 0.00002 -0.00003 -0.00469 0.74171 0.00991 130 8PY -0.00001 0.00001 0.00259 -0.46775 0.83800 131 8PZ -0.00000 0.00001 0.00365 -0.59346 -0.64817 132 9PX -0.00013 0.00011 0.00404 0.02062 0.00024 133 9PY 0.00004 -0.00005 -0.00218 -0.01288 0.02144 134 9PZ 0.00001 -0.00002 -0.00166 -0.01615 -0.01645 135 10PX 0.00031 0.00008 -0.00874 -0.00629 0.00023 136 10PY -0.00013 0.00006 0.00460 0.00402 -0.00549 137 10PZ -0.00004 -0.00007 0.00504 0.00456 0.00380 138 11XX 0.00005 -0.00001 -0.43870 -0.00420 0.00003 139 11YY 0.00003 -0.00001 -0.43905 -0.00302 0.00114 140 11ZZ 0.00003 -0.00001 -0.43888 -0.00355 -0.00130 141 11XY -0.00001 0.00000 -0.00103 0.00128 -0.00119 142 11XZ 0.00000 -0.00000 -0.00132 0.00170 0.00089 143 11YZ 0.00000 -0.00000 0.00040 -0.00108 0.00052 144 12XX 0.00018 -0.00008 -0.13494 -0.00481 0.00031 145 12YY 0.00031 -0.00004 -0.13559 -0.00458 0.00060 146 12ZZ 0.00032 -0.00005 -0.13515 -0.00479 0.00030 147 12XY 0.00007 -0.00001 -0.00036 -0.00006 -0.00005 148 12XZ -0.00001 0.00007 -0.00072 0.00012 0.00019 149 12YZ -0.00001 0.00002 0.00046 -0.00000 -0.00005 150 16 H 1S -0.00000 0.00001 0.00067 0.00033 0.00001 151 2S -0.00008 0.00047 -0.00063 0.00026 0.00011 152 17 H 1S -0.00013 -0.00019 -0.00019 -0.00001 -0.00004 153 2S -0.00043 0.00004 -0.00228 -0.00067 -0.00049 154 18 H 1S -0.00002 -0.00014 0.00104 0.00030 0.00026 155 2S 0.00058 -0.00016 -0.00271 -0.00005 -0.00041 156 19 H 1S -0.00021 0.00009 0.00103 0.00017 -0.00006 157 2S 0.00016 0.00288 -0.00688 -0.00033 -0.00044 158 20 H 1S -0.00010 0.00006 -0.00044 -0.00013 -0.00007 159 2S 0.00000 0.00252 -0.00205 -0.00088 -0.00035 16 17 18 19 20 O O O O O Eigenvalues -- -6.73178 -2.86307 -2.86061 -2.85753 -2.84811 1 1 C 1S 0.00003 -0.00001 0.00002 0.00003 0.00002 2 2S 0.00014 -0.00001 0.00014 0.00011 0.00010 3 2PX 0.00024 -0.00016 -0.00004 0.00018 -0.00003 4 2PY 0.00014 0.00002 -0.00003 0.00005 -0.00005 5 2PZ 0.00011 0.00001 -0.00001 0.00000 -0.00003 6 3S -0.00010 -0.00006 -0.00137 -0.00099 -0.00093 7 3PX -0.00048 0.00044 -0.00031 -0.00014 -0.00029 8 3PY -0.00176 0.00014 -0.00013 -0.00133 0.00016 9 3PZ -0.00041 -0.00034 -0.00023 0.00003 0.00032 10 4XX 0.00012 -0.00006 -0.00001 0.00018 -0.00003 11 4YY 0.00001 -0.00002 0.00001 0.00000 0.00001 12 4ZZ -0.00001 0.00000 0.00002 -0.00002 0.00004 13 4XY 0.00002 -0.00004 0.00001 0.00004 0.00001 14 4XZ -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 15 4YZ -0.00000 -0.00001 0.00000 -0.00002 0.00002 16 2 C 1S 0.00007 -0.00006 -0.00005 0.00003 -0.00004 17 2S 0.00029 -0.00024 -0.00021 0.00004 -0.00014 18 2PX 0.00005 -0.00017 -0.00022 0.00025 -0.00021 19 2PY -0.00003 -0.00013 0.00000 -0.00003 0.00002 20 2PZ -0.00017 0.00016 0.00016 -0.00022 0.00013 21 3S -0.00069 0.00070 0.00082 0.00143 -0.00011 22 3PX -0.00091 -0.00003 0.00013 -0.00041 0.00063 23 3PY 0.00032 0.00042 0.00011 0.00156 -0.00067 24 3PZ 0.00071 -0.00037 -0.00096 0.00040 -0.00053 25 4XX 0.00005 -0.00019 -0.00020 0.00010 -0.00009 26 4YY 0.00009 -0.00013 -0.00005 0.00012 -0.00009 27 4ZZ 0.00014 -0.00012 -0.00009 0.00015 -0.00010 28 4XY -0.00006 -0.00003 0.00004 0.00003 0.00001 29 4XZ 0.00005 0.00004 0.00005 -0.00006 0.00004 30 4YZ 0.00004 0.00008 0.00000 -0.00001 -0.00002 31 3 C 1S -0.00003 0.00035 0.00010 0.00002 0.00000 32 2S -0.00013 -0.00061 -0.00042 0.00010 0.00002 33 2PX 0.00001 -0.00037 -0.00040 -0.00034 0.00020 34 2PY 0.00008 -0.00000 0.00032 -0.00013 0.00006 35 2PZ 0.00022 0.00046 0.00028 -0.00011 0.00008 36 3S 0.00021 0.00384 0.00223 -0.00120 -0.00037 37 3PX -0.00002 0.00208 0.00165 0.00233 -0.00136 38 3PY -0.00037 -0.00060 -0.00100 0.00061 -0.00044 39 3PZ -0.00072 -0.00154 -0.00040 0.00095 -0.00057 40 4XX -0.00001 -0.00032 -0.00029 0.00010 0.00002 41 4YY 0.00001 -0.00014 -0.00016 -0.00007 -0.00002 42 4ZZ -0.00009 -0.00040 -0.00037 0.00000 -0.00002 43 4XY 0.00007 0.00012 0.00005 -0.00006 0.00000 44 4XZ 0.00000 0.00039 0.00025 0.00005 -0.00003 45 4YZ -0.00001 -0.00001 0.00001 -0.00005 -0.00001 46 4 C 1S 0.00001 0.00009 -0.00006 -0.00000 0.00001 47 2S 0.00008 -0.00089 0.00075 0.00000 0.00006 48 2PX 0.00004 0.00005 0.00020 -0.00016 -0.00019 49 2PY 0.00011 0.00005 -0.00004 -0.00003 -0.00009 50 2PZ -0.00001 -0.00010 -0.00023 -0.00012 -0.00015 51 3S -0.00061 0.00126 -0.00143 0.00032 -0.00039 52 3PX -0.00147 0.00123 -0.00175 -0.00013 0.00130 53 3PY -0.00086 -0.00101 0.00070 -0.00046 0.00033 54 3PZ -0.00036 -0.00020 0.00107 0.00055 0.00111 55 4XX 0.00007 0.00019 -0.00012 0.00013 0.00005 56 4YY -0.00011 0.00031 0.00000 -0.00005 0.00002 57 4ZZ 0.00006 0.00000 -0.00002 -0.00007 -0.00001 58 4XY -0.00005 -0.00029 0.00013 0.00004 -0.00001 59 4XZ 0.00004 -0.00007 0.00010 -0.00001 0.00000 60 4YZ -0.00005 0.00012 -0.00017 -0.00008 -0.00001 61 5 C 1S 0.00007 -0.00006 0.00005 0.00005 0.00001 62 2S 0.00036 -0.00026 0.00017 0.00018 0.00000 63 2PX 0.00010 -0.00008 0.00014 0.00019 0.00018 64 2PY -0.00012 0.00011 -0.00018 -0.00016 -0.00016 65 2PZ 0.00005 -0.00005 0.00011 -0.00000 0.00008 66 3S -0.00207 0.00167 -0.00078 -0.00099 0.00107 67 3PX -0.00026 -0.00023 0.00047 -0.00017 0.00004 68 3PY 0.00149 -0.00068 0.00087 0.00116 0.00070 69 3PZ -0.00096 0.00044 -0.00083 0.00005 0.00018 70 4XX 0.00006 -0.00009 0.00017 0.00010 0.00007 71 4YY 0.00012 -0.00011 0.00013 0.00014 0.00009 72 4ZZ 0.00005 -0.00008 0.00003 0.00003 0.00003 73 4XY -0.00000 0.00005 -0.00008 -0.00006 -0.00004 74 4XZ -0.00004 -0.00002 -0.00001 0.00001 0.00002 75 4YZ 0.00005 0.00002 -0.00001 -0.00002 -0.00001 76 6 C 1S -0.00006 0.00005 -0.00003 -0.00007 -0.00002 77 2S -0.00031 0.00024 -0.00017 -0.00035 -0.00010 78 2PX 0.00003 0.00001 0.00003 -0.00004 -0.00003 79 2PY 0.00003 -0.00002 0.00000 0.00002 0.00001 80 2PZ 0.00005 0.00003 0.00003 0.00002 0.00001 81 3S 0.00254 -0.00150 0.00151 0.00244 0.00045 82 3PX 0.00120 -0.00083 0.00059 0.00106 0.00044 83 3PY -0.00050 -0.00016 0.00009 -0.00068 -0.00028 84 3PZ 0.00014 -0.00011 -0.00004 0.00002 -0.00008 85 4XX 0.00004 -0.00001 0.00002 -0.00000 0.00001 86 4YY -0.00008 0.00006 -0.00003 -0.00008 -0.00004 87 4ZZ -0.00009 0.00010 -0.00006 -0.00013 -0.00004 88 4XY -0.00005 0.00001 0.00000 -0.00004 -0.00002 89 4XZ 0.00002 -0.00001 0.00001 0.00002 0.00001 90 4YZ -0.00003 0.00000 -0.00000 -0.00004 -0.00000 91 7 H 1S -0.00009 0.00003 -0.00004 -0.00008 -0.00002 92 2S 0.00003 -0.00009 -0.00010 -0.00001 0.00006 93 8 H 1S -0.00007 0.00003 -0.00002 -0.00002 0.00001 94 2S 0.00022 0.00007 -0.00002 0.00009 0.00013 95 9 H 1S 0.00028 -0.00004 0.00012 0.00021 0.00021 96 2S -0.00068 -0.00000 -0.00060 0.00005 -0.00046 97 10 H 1S -0.00005 -0.00001 -0.00003 -0.00007 -0.00011 98 2S -0.00049 0.00020 -0.00038 -0.00043 -0.00042 99 11 C 1S -0.00005 -0.00001 0.00005 -0.00002 -0.00004 100 2S -0.00027 -0.00006 0.00018 -0.00007 -0.00012 101 2PX -0.00008 -0.00001 0.00007 -0.00011 -0.00008 102 2PY 0.00006 0.00014 -0.00027 0.00015 0.00021 103 2PZ 0.00009 0.00006 -0.00011 0.00014 0.00011 104 3S 0.00151 -0.00014 -0.00023 0.00027 -0.00027 105 3PX -0.00003 -0.00002 -0.00018 0.00043 0.00046 106 3PY -0.00127 -0.00014 0.00043 -0.00039 -0.00027 107 3PZ -0.00075 -0.00038 0.00006 -0.00096 -0.00058 108 4XX -0.00008 -0.00000 0.00006 -0.00007 -0.00009 109 4YY 0.00006 -0.00008 0.00017 -0.00010 -0.00012 110 4ZZ -0.00009 -0.00006 0.00018 -0.00005 -0.00008 111 4XY 0.00004 -0.00001 -0.00004 0.00004 0.00003 112 4XZ 0.00005 -0.00000 -0.00003 0.00005 0.00006 113 4YZ 0.00001 0.00002 0.00006 0.00000 -0.00002 114 12 H 1S -0.00029 -0.00005 0.00013 -0.00015 -0.00013 115 2S 0.00063 0.00028 0.00005 0.00027 0.00012 116 13 H 1S -0.00011 0.00000 0.00000 -0.00006 -0.00006 117 2S -0.00016 -0.00018 0.00013 -0.00051 -0.00026 118 14 H 1S 0.00004 -0.00000 -0.00001 0.00008 0.00007 119 2S 0.00044 0.00039 -0.00041 0.00055 0.00047 120 15 Br 1S -0.00001 0.00051 -0.00000 -0.00000 0.00000 121 2S -0.00007 -0.00325 0.00002 -0.00002 0.00001 122 3S 0.00027 0.00391 -0.00002 0.00007 -0.00003 123 4S -0.00004 0.00507 -0.00006 -0.00004 0.00002 124 5S -0.00085 0.00289 -0.00044 -0.00038 0.00016 125 6S 0.00263 -0.01371 0.00084 0.00100 -0.00040 126 7PX -0.30803 0.00083 0.00004 -0.00074 0.00004 127 7PY -0.18275 -0.00057 0.00077 -0.00044 0.00003 128 7PZ -0.24100 -0.00064 -0.00063 -0.00058 0.00003 129 8PX 0.75604 -0.00219 -0.00010 0.00193 -0.00010 130 8PY 0.44857 0.00149 -0.00202 0.00115 -0.00008 131 8PZ 0.59154 0.00169 0.00165 0.00153 -0.00009 132 9PX 0.01925 0.00011 0.00011 -0.00033 -0.00001 133 9PY 0.01122 -0.00011 0.00023 -0.00028 0.00003 134 9PZ 0.01471 -0.00014 -0.00033 -0.00042 0.00008 135 10PX -0.00529 0.00374 -0.00005 -0.00095 -0.00002 136 10PY -0.00277 -0.00222 0.00169 -0.00046 0.00000 137 10PZ -0.00374 -0.00304 -0.00123 -0.00060 -0.00006 138 11XX -0.00211 -0.28663 -0.00965 0.86178 -0.01095 139 11YY 0.00046 0.25102 0.60093 -0.32233 -0.57796 140 11ZZ 0.00110 0.03046 -0.59124 -0.53959 0.58897 141 11XY -0.00004 0.49306 -0.54987 -0.01814 -0.56554 142 11XZ 0.00007 0.62758 0.42900 -0.00859 0.42977 143 11YZ 0.00104 -0.50616 0.17492 -0.48189 -0.18137 144 12XX -0.00062 -0.00395 -0.00054 0.01871 -0.00010 145 12YY -0.00080 0.00850 0.01352 -0.00742 -0.01206 146 12ZZ -0.00091 0.00329 -0.01378 -0.01225 0.01260 147 12XY -0.00003 0.01178 -0.01257 -0.00037 -0.01195 148 12XZ 0.00006 0.01513 0.00981 -0.00016 0.00904 149 12YZ -0.00005 -0.01168 0.00388 -0.01062 -0.00382 150 16 H 1S -0.00003 -0.00040 -0.00033 -0.00031 0.00026 151 2S 0.00089 -0.00001 -0.00026 -0.00060 0.00035 152 17 H 1S -0.00006 -0.00009 0.00002 -0.00015 0.00010 153 2S -0.00045 0.00036 0.00049 -0.00066 0.00048 154 18 H 1S 0.00018 0.00004 -0.00009 0.00012 -0.00015 155 2S 0.00007 0.00002 0.00004 0.00055 -0.00027 156 19 H 1S 0.00035 -0.00008 0.00003 0.00022 -0.00001 157 2S -0.00176 -0.00001 0.00014 -0.00065 0.00051 158 20 H 1S -0.00014 0.00007 0.00003 -0.00006 0.00003 159 2S -0.00065 0.00023 0.00008 -0.00028 0.00005 21 22 23 24 25 O O O O O Eigenvalues -- -2.84790 -1.07967 -0.96922 -0.96189 -0.91830 1 1 C 1S 0.00002 0.02768 -0.06711 -0.08926 0.00972 2 2S 0.00010 -0.05072 0.12634 0.16694 -0.01818 3 2PX 0.00012 -0.01416 -0.00113 0.02285 0.02388 4 2PY 0.00006 -0.01391 0.03652 0.01404 -0.03192 5 2PZ 0.00004 -0.01041 -0.00031 0.03507 0.04310 6 3S -0.00067 -0.03522 0.09709 0.13783 -0.01486 7 3PX -0.00061 -0.00380 0.00012 0.00809 0.00329 8 3PY -0.00067 -0.00116 0.00430 0.00326 -0.01033 9 3PZ -0.00062 -0.00526 -0.00229 0.00435 0.00913 10 4XX 0.00007 -0.00041 -0.00185 -0.00008 0.00161 11 4YY 0.00001 -0.00022 0.00319 -0.00208 -0.00543 12 4ZZ -0.00001 -0.00057 -0.00137 0.00175 0.00421 13 4XY 0.00002 -0.00070 -0.00039 0.00062 0.00155 14 4XZ -0.00004 -0.00174 0.00012 0.00319 0.00339 15 4YZ -0.00002 -0.00027 -0.00116 0.00082 0.00252 16 2 C 1S 0.00000 0.05035 -0.02972 -0.11615 -0.07676 17 2S 0.00001 -0.09429 0.05608 0.22206 0.14870 18 2PX -0.00009 -0.02688 -0.03181 0.00737 0.03253 19 2PY -0.00002 -0.03076 0.00354 0.02039 0.02498 20 2PZ 0.00002 0.01292 -0.02231 -0.02244 0.02369 21 3S -0.00033 -0.05958 0.04843 0.17594 0.13279 22 3PX -0.00058 -0.00328 -0.00741 -0.00082 0.00713 23 3PY -0.00005 -0.00539 0.00326 0.00316 0.00592 24 3PZ -0.00088 -0.00462 -0.00529 0.00127 0.01305 25 4XX -0.00007 -0.00179 -0.00261 -0.00061 -0.00030 26 4YY -0.00000 -0.00157 -0.00106 -0.00143 0.00183 27 4ZZ 0.00006 0.00129 0.00281 0.00050 -0.00340 28 4XY -0.00002 -0.00387 -0.00216 -0.00014 0.00215 29 4XZ 0.00000 0.00060 0.00277 0.00164 -0.00119 30 4YZ -0.00003 0.00082 -0.00055 -0.00009 0.00123 31 3 C 1S 0.00005 0.11719 0.03305 -0.05203 -0.07797 32 2S -0.00018 -0.22543 -0.06516 0.10072 0.15639 33 2PX -0.00006 -0.00890 -0.06653 -0.05303 -0.04957 34 2PY 0.00017 -0.03866 0.00693 -0.08623 0.00774 35 2PZ -0.00002 0.06241 0.01877 0.01641 0.04443 36 3S 0.00140 -0.16947 -0.07015 0.10767 0.14259 37 3PX 0.00000 -0.00796 -0.01923 -0.01320 -0.00751 38 3PY -0.00113 -0.00563 -0.00082 -0.01272 0.01051 39 3PZ 0.00058 0.01724 0.00721 -0.00492 0.00721 40 4XX -0.00005 0.00363 -0.00000 0.00404 -0.00221 41 4YY 0.00000 0.00213 0.00465 -0.00472 0.00150 42 4ZZ -0.00013 -0.00217 -0.00278 -0.00257 -0.00422 43 4XY 0.00002 -0.00301 0.00102 0.00587 0.00738 44 4XZ 0.00009 0.00138 0.00524 0.00145 0.00516 45 4YZ -0.00000 0.00605 -0.00208 0.00417 -0.00276 46 4 C 1S -0.00002 0.12509 -0.03652 0.08536 -0.02758 47 2S -0.00055 -0.24649 0.07389 -0.17192 0.05986 48 2PX -0.00010 -0.01025 -0.07211 -0.03230 0.05271 49 2PY -0.00009 0.05352 0.06097 -0.09266 0.02080 50 2PZ 0.00014 -0.02160 -0.04704 0.01268 0.10207 51 3S 0.00304 -0.17081 0.05759 -0.15092 0.03207 52 3PX 0.00058 -0.00822 -0.01860 -0.01037 0.00939 53 3PY 0.00032 0.01284 0.00426 -0.00555 0.01248 54 3PZ -0.00084 0.00270 -0.00440 -0.00393 0.02116 55 4XX 0.00002 0.00568 0.00135 0.00193 -0.00558 56 4YY -0.00002 -0.00308 -0.00529 0.00203 0.00516 57 4ZZ -0.00004 0.00601 0.00081 0.00527 -0.00241 58 4XY -0.00004 0.00099 0.00567 -0.00390 0.00667 59 4XZ -0.00002 -0.00465 0.00675 -0.00536 -0.00247 60 4YZ 0.00006 0.00457 0.00059 -0.00315 -0.00393 61 5 C 1S 0.00003 0.05640 -0.10439 0.03638 0.08812 62 2S 0.00017 -0.10537 0.19904 -0.07029 -0.16907 63 2PX -0.00004 -0.02998 -0.00895 -0.04862 0.02578 64 2PY 0.00003 0.01299 -0.01419 -0.03033 0.01982 65 2PZ -0.00005 -0.03308 0.02196 -0.01877 0.01317 66 3S -0.00172 -0.07103 0.16528 -0.05733 -0.15348 67 3PX -0.00040 -0.00080 0.00209 -0.01265 0.00271 68 3PY -0.00007 -0.00097 0.00272 -0.01258 0.00481 69 3PZ -0.00011 -0.00597 0.00123 -0.00318 0.00290 70 4XX -0.00005 -0.00170 -0.00043 -0.00059 0.00019 71 4YY 0.00003 0.00131 0.00029 0.00232 -0.00090 72 4ZZ 0.00003 -0.00180 -0.00108 -0.00160 0.00293 73 4XY -0.00002 0.00074 0.00303 0.00189 -0.00140 74 4XZ -0.00002 -0.00422 -0.00056 -0.00415 0.00392 75 4YZ -0.00001 0.00117 -0.00005 -0.00205 -0.00017 76 6 C 1S -0.00003 0.02782 -0.09375 -0.03990 0.07954 77 2S -0.00014 -0.05094 0.17561 0.07548 -0.15240 78 2PX -0.00001 -0.02143 0.03751 0.00142 -0.02548 79 2PY -0.00001 -0.00199 0.00375 -0.04076 -0.02425 80 2PZ -0.00001 -0.00641 0.00636 0.01712 0.01337 81 3S 0.00084 -0.03470 0.14334 0.05525 -0.12487 82 3PX 0.00048 -0.00316 0.00939 -0.00081 -0.00153 83 3PY -0.00006 0.00263 0.00177 -0.00643 -0.00761 84 3PZ 0.00028 0.00053 0.00383 0.00757 0.00320 85 4XX 0.00001 -0.00169 0.00125 -0.00269 -0.00155 86 4YY -0.00003 -0.00037 0.00056 0.00192 0.00132 87 4ZZ -0.00005 0.00091 -0.00170 0.00016 0.00100 88 4XY -0.00001 -0.00102 0.00191 -0.00421 -0.00307 89 4XZ 0.00000 -0.00054 0.00022 0.00136 0.00099 90 4YZ -0.00002 0.00061 -0.00116 -0.00197 -0.00047 91 7 H 1S 0.00001 -0.00918 0.04548 0.01878 -0.04766 92 2S 0.00005 0.00107 0.00577 0.00384 -0.00665 93 8 H 1S -0.00004 -0.01234 0.04846 0.02145 -0.04312 94 2S -0.00003 -0.00135 0.00529 0.00192 -0.00510 95 9 H 1S 0.00001 -0.02598 0.05459 -0.02151 -0.05857 96 2S 0.00039 -0.00260 0.00224 -0.00172 -0.01302 97 10 H 1S 0.00007 -0.02325 0.05833 -0.02799 -0.05085 98 2S 0.00021 0.00099 0.00597 -0.00411 -0.00813 99 11 C 1S -0.00000 0.05014 -0.02723 0.10514 -0.07050 100 2S 0.00002 -0.09386 0.05157 -0.20032 0.13590 101 2PX 0.00001 0.02379 -0.02088 0.03448 -0.01207 102 2PY 0.00012 0.04114 -0.00225 0.03590 -0.01664 103 2PZ 0.00003 0.00756 -0.00942 0.01395 0.01127 104 3S -0.00077 -0.06330 0.04983 -0.17388 0.12608 105 3PX 0.00042 0.00623 -0.00869 0.01081 -0.00321 106 3PY 0.00011 0.00161 0.00135 0.00181 -0.00167 107 3PZ 0.00047 -0.00042 -0.00233 0.00326 0.00775 108 4XX -0.00002 -0.00078 0.00120 -0.00099 0.00030 109 4YY -0.00005 -0.00382 -0.00122 -0.00061 0.00020 110 4ZZ -0.00006 0.00167 0.00001 0.00083 -0.00082 111 4XY -0.00002 -0.00372 0.00162 -0.00232 0.00026 112 4XZ -0.00002 -0.00087 0.00056 -0.00089 -0.00061 113 4YZ -0.00006 -0.00121 0.00070 -0.00095 -0.00131 114 12 H 1S 0.00006 -0.02311 0.00823 -0.05418 0.04510 115 2S -0.00039 -0.00378 -0.00034 -0.00782 0.00555 116 13 H 1S 0.00001 -0.02058 0.01687 -0.05806 0.03710 117 2S 0.00022 -0.00003 0.00170 -0.00571 0.00540 118 14 H 1S 0.00001 -0.02208 0.01859 -0.06069 0.04592 119 2S 0.00013 0.00122 0.00104 -0.00553 0.00492 120 15 Br 1S 0.00018 0.02132 0.03237 -0.00417 0.02966 121 2S -0.00119 -0.13791 -0.21009 0.02702 -0.19280 122 3S 0.00151 0.15911 0.24349 -0.03121 0.22386 123 4S 0.00176 0.28251 0.43382 -0.05591 0.39974 124 5S 0.00039 -0.24689 -0.37493 0.04697 -0.34207 125 6S -0.00287 -0.08804 -0.19585 0.02891 -0.21235 126 7PX 0.00008 0.01098 0.00513 -0.00197 -0.00037 127 7PY -0.00001 -0.00718 -0.00278 -0.00362 0.00004 128 7PZ -0.00010 -0.00798 -0.00626 0.00219 0.00253 129 8PX -0.00021 -0.03334 -0.01568 0.00600 0.00105 130 8PY 0.00001 0.02179 0.00851 0.01099 -0.00008 131 8PZ 0.00027 0.02423 0.01911 -0.00668 -0.00765 132 9PX -0.00006 0.05508 0.02803 -0.01010 -0.00017 133 9PY 0.00015 -0.03587 -0.01511 -0.01801 -0.00056 134 9PZ 0.00005 -0.03995 -0.03316 0.01128 0.01111 135 10PX 0.00073 0.01660 0.01312 -0.00583 0.00604 136 10PY -0.00075 -0.01157 -0.00947 -0.00717 -0.00431 137 10PZ -0.00057 -0.01156 -0.01507 0.00407 0.00256 138 11XX 0.40798 -0.06860 -0.10945 0.01186 -0.10043 139 11YY -0.35878 -0.07402 -0.11222 0.01809 -0.10086 140 11ZZ -0.05124 -0.07295 -0.10838 0.01225 -0.10220 141 11XY 0.35408 -0.00895 -0.00382 -0.00234 -0.00177 142 11XZ 0.47774 -0.01047 -0.00742 0.00291 0.00073 143 11YZ 0.66281 0.00537 0.00325 0.00099 -0.00075 144 12XX 0.00907 -0.03880 -0.04553 0.00867 -0.03781 145 12YY -0.00702 -0.02983 -0.03970 -0.00134 -0.03510 146 12ZZ -0.00046 -0.03136 -0.04524 0.00750 -0.03348 147 12XY 0.00773 0.01543 0.01057 0.00281 0.00642 148 12XZ 0.01027 0.01738 0.01623 -0.00496 0.00271 149 12YZ 0.01379 -0.00943 -0.00743 -0.00125 -0.00033 150 16 H 1S -0.00011 -0.05180 -0.02687 0.02483 0.05768 151 2S -0.00037 -0.00102 -0.00279 0.00308 0.01078 152 17 H 1S 0.00003 -0.02147 0.01862 0.06408 0.05036 153 2S 0.00024 0.00148 0.00248 0.00646 0.00522 154 18 H 1S -0.00004 -0.01991 0.01080 0.06173 0.04606 155 2S 0.00034 -0.00001 0.00047 0.00722 0.00488 156 19 H 1S 0.00027 -0.01292 0.03238 0.04519 -0.00834 157 2S -0.00081 -0.00320 -0.00088 0.00307 -0.00548 158 20 H 1S -0.00004 -0.00897 0.03204 0.04435 -0.00460 159 2S -0.00036 0.00073 0.00304 0.00542 -0.00224 26 27 28 29 30 O O O O O Eigenvalues -- -0.87092 -0.81183 -0.77766 -0.70329 -0.67401 1 1 C 1S -0.09700 0.03586 -0.09482 0.06908 -0.00736 2 2S 0.18758 -0.07047 0.18790 -0.13700 0.01747 3 2PX -0.01116 0.05918 0.01747 -0.00052 -0.11717 4 2PY -0.00285 -0.05562 -0.07184 0.11502 -0.04827 5 2PZ 0.00366 0.07914 0.00880 0.08715 0.04411 6 3S 0.16673 -0.06872 0.19573 -0.18161 0.00564 7 3PX -0.00363 0.01315 0.01319 -0.00542 -0.05997 8 3PY -0.00034 -0.01161 -0.01780 0.03435 -0.02872 9 3PZ 0.00055 0.02133 -0.00161 0.02457 0.02483 10 4XX -0.00033 0.00150 0.00184 -0.00346 0.00052 11 4YY -0.00117 -0.00685 -0.00692 0.00464 0.00028 12 4ZZ -0.00120 0.00746 -0.00169 0.00239 0.00133 13 4XY -0.00036 0.00222 0.00429 -0.00220 0.00007 14 4XZ -0.00176 0.00507 -0.00476 0.00840 -0.00110 15 4YZ 0.00003 0.00199 0.00409 -0.00172 -0.00240 16 2 C 1S -0.02253 -0.10348 0.01911 -0.04678 -0.01251 17 2S 0.04166 0.20614 -0.03734 0.09379 0.02035 18 2PX -0.06656 0.00771 -0.08983 -0.04626 -0.11389 19 2PY -0.04369 -0.03616 -0.03600 0.05211 -0.08246 20 2PZ -0.04203 0.04927 -0.10936 0.05646 0.12572 21 3S 0.04940 0.20405 -0.05433 0.11691 0.06483 22 3PX -0.00956 0.00427 -0.03140 -0.02656 -0.03135 23 3PY -0.00823 -0.01453 -0.01636 0.02879 -0.01414 24 3PZ -0.01395 0.01607 -0.03260 0.01222 0.04335 25 4XX -0.00183 -0.00372 -0.00308 -0.00527 0.00036 26 4YY -0.00424 0.00015 -0.00264 0.00197 0.00044 27 4ZZ 0.00549 -0.00230 0.00713 -0.00240 0.00199 28 4XY -0.00527 -0.00585 -0.00131 -0.00517 -0.00749 29 4XZ 0.00407 -0.00401 0.00398 -0.00821 0.00129 30 4YZ 0.00033 0.00080 -0.00126 -0.00269 0.00553 31 3 C 1S 0.07857 0.05567 0.04851 0.05025 0.02257 32 2S -0.16025 -0.11586 -0.09934 -0.10164 -0.04743 33 2PX 0.01278 -0.09556 -0.01839 -0.17362 0.11899 34 2PY -0.04673 -0.14913 0.10727 0.03726 0.08499 35 2PZ 0.00977 0.02523 -0.15297 -0.16485 0.18924 36 3S -0.16203 -0.12850 -0.12604 -0.16819 -0.07762 37 3PX 0.00362 -0.03739 -0.02182 -0.07824 0.06386 38 3PY -0.00992 -0.04910 0.01347 -0.00576 0.04086 39 3PZ 0.00178 0.00879 -0.04694 -0.04766 0.09944 40 4XX 0.00541 0.00656 -0.00375 0.00008 0.00283 41 4YY 0.00358 0.00321 0.00571 0.00812 0.00406 42 4ZZ -0.00197 -0.00384 0.00185 -0.00606 0.00008 43 4XY 0.00065 0.00329 -0.00317 0.00007 0.00059 44 4XZ -0.00409 -0.00261 -0.00355 -0.00844 0.00292 45 4YZ 0.00520 0.00406 -0.00676 -0.00770 -0.00144 46 4 C 1S 0.03720 0.01760 -0.08775 -0.05416 -0.04726 47 2S -0.07947 -0.03986 0.18773 0.11512 0.10636 48 2PX 0.10468 -0.07224 -0.02592 -0.03748 0.07227 49 2PY 0.13299 0.11378 -0.05239 -0.02893 0.19642 50 2PZ 0.01193 -0.15341 -0.04065 0.01918 0.04338 51 3S -0.07019 -0.02969 0.21602 0.18184 0.13552 52 3PX 0.02507 -0.01771 0.00220 -0.02101 0.03414 53 3PY 0.02685 0.02311 -0.02925 -0.02955 0.07038 54 3PZ 0.00856 -0.03470 -0.01001 0.00764 0.03097 55 4XX 0.00416 0.00399 -0.00645 -0.00158 -0.00064 56 4YY 0.00447 -0.00364 -0.00384 0.00009 -0.00926 57 4ZZ -0.00398 0.00261 -0.00595 -0.01050 -0.00023 58 4XY 0.00676 0.00150 -0.00263 0.00463 -0.00275 59 4XZ -0.00355 0.00286 0.00066 -0.00443 0.00242 60 4YZ 0.00925 0.00485 -0.00014 0.00293 -0.00156 61 5 C 1S 0.06602 -0.07667 0.02261 0.05394 0.00888 62 2S -0.12996 0.15300 -0.04419 -0.10600 -0.01952 63 2PX -0.03294 0.08189 0.14121 -0.02546 0.00360 64 2PY -0.00347 0.07486 -0.00438 -0.07376 0.13034 65 2PZ -0.01621 -0.01840 0.06252 0.15149 0.03968 66 3S -0.12175 0.15971 -0.04767 -0.16114 -0.01517 67 3PX -0.00379 0.03340 0.03741 -0.02492 -0.00040 68 3PY -0.00382 0.02752 -0.00369 -0.02066 0.06489 69 3PZ 0.00105 -0.00718 0.01448 0.04988 0.02373 70 4XX 0.00292 -0.00504 -0.00031 0.00700 0.00259 71 4YY 0.00219 -0.00066 -0.00395 -0.00410 0.00172 72 4ZZ -0.00204 0.00078 0.00431 -0.00062 -0.00119 73 4XY 0.00450 -0.00607 -0.00504 0.00457 0.00095 74 4XZ -0.00121 -0.00061 0.00820 0.00729 0.00397 75 4YZ 0.00104 0.00329 -0.00118 -0.00424 0.00362 76 6 C 1S -0.03401 0.09212 0.08492 -0.05335 -0.00913 77 2S 0.06599 -0.18170 -0.16835 0.10625 0.01735 78 2PX -0.02740 0.04561 0.03459 -0.05428 -0.10834 79 2PY -0.06942 0.04796 -0.10063 0.05099 0.00920 80 2PZ 0.01627 -0.00439 0.03771 0.07300 0.02895 81 3S 0.05959 -0.17471 -0.17836 0.13427 0.03402 82 3PX -0.00717 0.01474 0.00753 -0.01135 -0.03322 83 3PY -0.01256 0.01276 -0.03156 0.01625 0.00032 84 3PZ 0.00050 -0.00520 0.00949 0.04017 0.00426 85 4XX -0.00491 0.00475 0.00030 -0.00023 -0.00417 86 4YY 0.00352 0.00242 0.00844 -0.00944 0.00226 87 4ZZ 0.00091 -0.00205 -0.00393 0.00393 0.00404 88 4XY -0.00602 0.00589 -0.00307 -0.00309 -0.00025 89 4XZ 0.00096 -0.00164 0.00163 0.00098 -0.00144 90 4YZ -0.00177 -0.00196 -0.00377 0.00479 0.00168 91 7 H 1S 0.02307 -0.07356 -0.08260 0.02724 0.02373 92 2S 0.00337 -0.02173 -0.02831 0.01321 0.01008 93 8 H 1S 0.02193 -0.06850 -0.07810 0.09471 0.05473 94 2S 0.00527 -0.01646 -0.02728 0.04258 0.03799 95 9 H 1S -0.04360 0.07249 -0.01587 -0.11404 -0.03891 96 2S -0.00498 0.02120 -0.00884 -0.05234 -0.01733 97 10 H 1S -0.03982 0.07770 -0.03925 -0.08074 0.05566 98 2S -0.00390 0.02383 -0.01738 -0.03944 0.02439 99 11 C 1S -0.12463 -0.01297 0.05143 0.00445 0.04014 100 2S 0.24109 0.02506 -0.10088 -0.00827 -0.07774 101 2PX 0.00871 -0.01387 -0.04304 -0.03724 -0.14346 102 2PY 0.01901 0.03766 -0.06941 -0.03018 -0.18063 103 2PZ 0.00346 -0.03636 -0.03260 -0.00781 -0.03816 104 3S 0.24572 0.02971 -0.12181 -0.00967 -0.13270 105 3PX 0.00239 -0.00829 -0.01314 -0.00789 -0.04913 106 3PY 0.00211 0.01241 -0.01251 -0.00738 -0.05856 107 3PZ -0.00203 -0.01849 -0.01051 -0.00614 -0.01539 108 4XX -0.00003 0.00085 -0.00042 0.00070 -0.00079 109 4YY -0.00357 -0.00389 0.00446 0.00181 0.00549 110 4ZZ 0.00171 0.00262 -0.00286 -0.00221 -0.00780 111 4XY -0.00445 -0.00072 0.00692 0.00328 0.01036 112 4XZ -0.00099 0.00038 0.00172 -0.00063 0.00209 113 4YZ -0.00162 0.00156 0.00364 0.00211 0.00553 114 12 H 1S 0.08660 -0.00759 -0.05900 -0.02222 -0.08719 115 2S 0.01914 -0.00101 -0.02166 -0.01658 -0.03976 116 13 H 1S 0.08715 0.02906 -0.04906 -0.01572 -0.08952 117 2S 0.01755 0.00910 -0.01849 -0.01327 -0.04702 118 14 H 1S 0.08782 0.01553 -0.05575 -0.00391 -0.06045 119 2S 0.02086 0.00691 -0.02347 -0.00048 -0.02857 120 15 Br 1S -0.01673 -0.01061 0.00371 -0.00439 -0.00463 121 2S 0.10883 0.06915 -0.02433 0.02896 0.03053 122 3S -0.12646 -0.08055 0.02856 -0.03437 -0.03627 123 4S -0.22670 -0.14468 0.05071 -0.06023 -0.06379 124 5S 0.18860 0.11560 -0.04122 0.06097 0.05310 125 6S 0.14636 0.11549 -0.03884 0.02558 0.05469 126 7PX 0.00598 0.00569 -0.00597 0.00301 0.01953 127 7PY -0.00215 -0.00639 0.00732 0.00182 0.00106 128 7PZ -0.00416 -0.00854 -0.00424 -0.01250 -0.00276 129 8PX -0.01821 -0.01738 0.01826 -0.00920 -0.05993 130 8PY 0.00653 0.01954 -0.02240 -0.00560 -0.00324 131 8PZ 0.01266 0.02609 0.01295 0.03829 0.00847 132 9PX 0.03051 0.03043 -0.03168 0.01491 0.10699 133 9PY -0.01099 -0.03418 0.03950 0.01042 0.00523 134 9PZ -0.02106 -0.04482 -0.02186 -0.06721 -0.01597 135 10PX 0.00768 0.00640 -0.01574 0.01191 0.05874 136 10PY -0.00072 -0.01212 0.01563 0.00477 0.00549 137 10PZ -0.00463 -0.01695 -0.01407 -0.03337 -0.00201 138 11XX 0.05929 0.03591 -0.01588 0.01292 0.02496 139 11YY 0.05445 0.03543 -0.01580 0.01174 0.01162 140 11ZZ 0.05765 0.03786 -0.00710 0.02212 0.01285 141 11XY -0.00288 -0.00391 0.00547 0.00212 -0.00128 142 11XZ -0.00317 -0.00469 -0.00150 -0.00333 -0.00426 143 11YZ 0.00116 0.00540 -0.00131 0.00112 -0.00107 144 12XX 0.01243 0.00761 0.00291 0.01323 -0.01448 145 12YY 0.02024 0.00769 0.00206 0.01558 0.01309 146 12ZZ 0.01492 0.00474 -0.01369 -0.00335 0.01142 147 12XY 0.00361 0.00626 -0.00981 -0.00435 0.00276 148 12XZ 0.00315 0.00670 0.00339 0.00497 0.00736 149 12YZ -0.00124 -0.00996 0.00267 -0.00156 0.00211 150 16 H 1S -0.05169 -0.06282 -0.09989 -0.16703 0.10064 151 2S -0.00685 -0.01692 -0.03754 -0.08339 0.04691 152 17 H 1S 0.01245 0.08332 -0.03314 0.08293 0.08428 153 2S 0.00602 0.02436 -0.01359 0.03922 0.05201 154 18 H 1S 0.01691 0.09482 -0.02639 0.01656 0.04745 155 2S 0.00481 0.02681 -0.01090 0.00896 0.02936 156 19 H 1S 0.06044 -0.02379 0.08506 -0.11228 -0.03161 157 2S 0.01538 -0.00343 0.02494 -0.05220 -0.01225 158 20 H 1S 0.06681 -0.02761 0.08124 -0.08041 0.07078 159 2S 0.01447 -0.00783 0.02897 -0.03456 0.03055 31 32 33 34 35 O O O O O Eigenvalues -- -0.64883 -0.62820 -0.61829 -0.60627 -0.58487 1 1 C 1S 0.02806 -0.01054 -0.00981 -0.01003 0.00549 2 2S -0.05655 0.02364 0.02199 0.02240 -0.01078 3 2PX 0.00081 -0.00629 -0.10996 -0.08664 -0.16151 4 2PY -0.02722 -0.02726 0.11752 -0.03749 -0.06717 5 2PZ 0.02644 0.11585 0.00967 0.14952 0.00808 6 3S -0.07167 0.01595 0.01549 0.02131 -0.01708 7 3PX -0.00612 -0.00752 -0.04602 -0.04569 -0.08040 8 3PY -0.00984 -0.01400 0.04203 -0.02249 -0.02528 9 3PZ 0.01286 0.04241 0.00565 0.06331 0.00014 10 4XX 0.00009 -0.00278 -0.00411 0.00367 0.00510 11 4YY -0.00094 -0.00253 0.00333 -0.00104 -0.00250 12 4ZZ 0.00518 0.00317 -0.00211 -0.00419 0.00000 13 4XY -0.00217 0.00581 0.00455 0.00389 0.00418 14 4XZ 0.00296 0.00001 -0.00127 0.00247 -0.00005 15 4YZ -0.00529 0.00175 0.00023 0.00183 -0.00258 16 2 C 1S -0.03787 -0.00755 0.01380 0.00944 0.00198 17 2S 0.07522 0.01092 -0.03021 -0.01720 -0.00161 18 2PX -0.03718 -0.20429 -0.11630 -0.06221 -0.04293 19 2PY -0.14800 0.03809 0.21035 -0.01671 0.06617 20 2PZ 0.06700 0.00301 0.10449 -0.07874 0.08799 21 3S 0.12503 0.04630 -0.02959 -0.03922 -0.02177 22 3PX -0.00297 -0.08049 -0.05936 -0.03680 -0.03876 23 3PY -0.05856 0.03445 0.10454 -0.00309 0.01156 24 3PZ 0.03196 0.00107 0.04533 -0.03088 0.03607 25 4XX -0.00293 -0.00410 0.00300 0.00473 0.00303 26 4YY 0.00233 -0.00211 -0.00538 -0.00348 0.00026 27 4ZZ -0.00018 0.00586 0.00422 -0.00104 -0.00096 28 4XY -0.00891 -0.00272 0.00302 0.00034 0.00268 29 4XZ -0.00394 -0.00211 -0.00292 0.00291 -0.00641 30 4YZ -0.00234 0.00405 0.00749 -0.00105 0.00381 31 3 C 1S 0.03221 0.01315 -0.00975 -0.01534 -0.02009 32 2S -0.06536 -0.02564 0.02158 0.02807 0.04960 33 2PX 0.08396 -0.00367 -0.03470 0.10773 -0.05947 34 2PY 0.03351 0.21303 0.01502 -0.02165 0.06048 35 2PZ -0.11587 -0.03020 0.15815 -0.09204 -0.14204 36 3S -0.12608 -0.05088 0.01573 0.08108 0.08881 37 3PX 0.04275 0.00140 -0.01970 0.04826 -0.04699 38 3PY 0.00902 0.10514 0.02109 -0.01740 0.01337 39 3PZ -0.03348 -0.00692 0.08290 -0.05854 -0.05031 40 4XX -0.00049 0.00084 0.00570 0.00352 -0.00196 41 4YY 0.00411 0.00110 -0.01211 -0.00822 -0.00006 42 4ZZ 0.00321 -0.00209 0.00346 0.00545 0.00080 43 4XY 0.00596 -0.00153 0.00031 -0.00283 -0.00143 44 4XZ -0.01263 0.00065 0.00604 -0.00489 -0.01047 45 4YZ -0.00526 -0.00446 -0.00097 0.00145 -0.00495 46 4 C 1S -0.01285 0.02900 0.00649 0.02619 0.00752 47 2S 0.02236 -0.06282 -0.01869 -0.05851 -0.01794 48 2PX 0.22833 -0.02273 -0.01882 -0.00602 -0.00559 49 2PY -0.08511 -0.15089 -0.01761 -0.10391 -0.12255 50 2PZ -0.01318 0.18554 -0.13800 -0.07732 0.06720 51 3S 0.07133 -0.10255 -0.00668 -0.09323 -0.00203 52 3PX 0.11560 -0.01023 0.00233 0.01734 -0.01153 53 3PY -0.05647 -0.04175 -0.02779 -0.02797 -0.01640 54 3PZ -0.01349 0.07791 -0.06935 -0.03191 0.00479 55 4XX 0.00201 0.00243 0.00147 0.00693 -0.01437 56 4YY -0.00009 -0.00331 -0.00769 0.00579 0.01456 57 4ZZ -0.00209 0.00675 0.00715 -0.00500 0.00324 58 4XY -0.00246 -0.00278 0.00551 -0.00998 -0.00811 59 4XZ -0.00062 0.00331 -0.00148 -0.00158 -0.00660 60 4YZ 0.00251 -0.00156 -0.00237 -0.00868 -0.00337 61 5 C 1S 0.00043 -0.04025 0.00068 -0.00814 0.01395 62 2S -0.00230 0.07965 -0.00105 0.01576 -0.02944 63 2PX 0.00625 -0.11737 0.16443 -0.03801 0.06440 64 2PY -0.07702 0.02802 -0.11451 0.18069 0.08651 65 2PZ -0.18915 -0.07623 -0.05138 0.08133 -0.17179 66 3S 0.00911 0.13240 -0.00906 0.03280 -0.05795 67 3PX 0.00838 -0.04908 0.07873 -0.01494 0.01891 68 3PY -0.02374 0.00494 -0.04737 0.09793 0.03072 69 3PZ -0.07925 -0.02189 -0.03082 0.04769 -0.09334 70 4XX 0.00607 -0.00934 0.00178 -0.00114 -0.00094 71 4YY -0.00438 0.00475 -0.00842 0.00698 0.00094 72 4ZZ 0.00137 0.00152 0.00535 -0.00595 0.00540 73 4XY -0.00034 -0.00476 0.00013 -0.00637 -0.00537 74 4XZ -0.00673 -0.00847 -0.00258 -0.00077 -0.00291 75 4YZ 0.00223 -0.00267 -0.00050 -0.00388 0.00349 76 6 C 1S -0.01832 0.03259 0.00455 0.01083 0.00882 77 2S 0.03743 -0.06532 -0.01044 -0.02626 -0.01798 78 2PX -0.04252 0.09554 0.03262 -0.09310 -0.16733 79 2PY 0.02857 0.06830 -0.13437 0.08061 -0.05181 80 2PZ -0.11413 0.04258 0.05103 0.18580 -0.12857 81 3S 0.05229 -0.09912 -0.00269 -0.01309 -0.02912 82 3PX -0.01628 0.03725 0.02055 -0.03170 -0.07158 83 3PY 0.00925 0.01955 -0.05032 0.03462 -0.02227 84 3PZ -0.05322 0.02620 0.02676 0.08797 -0.05912 85 4XX 0.00088 0.00086 0.00005 -0.00254 -0.00377 86 4YY -0.00594 0.00391 -0.00040 0.00437 -0.00104 87 4ZZ 0.00485 -0.00296 -0.00117 0.00083 0.00895 88 4XY 0.00094 0.00539 -0.00196 -0.00048 0.00058 89 4XZ -0.00032 -0.00369 -0.00061 -0.00689 0.00302 90 4YZ -0.00133 -0.00462 -0.00415 0.00205 -0.00197 91 7 H 1S 0.07862 -0.07761 -0.03512 -0.07431 0.11019 92 2S 0.04029 -0.03908 -0.01826 -0.04371 0.07738 93 8 H 1S -0.00637 -0.02751 -0.02454 0.11361 -0.01307 94 2S -0.00436 -0.00903 -0.01484 0.07697 -0.00131 95 9 H 1S 0.10598 0.04782 0.07948 -0.06482 0.09118 96 2S 0.06365 0.02540 0.05258 -0.04568 0.06499 97 10 H 1S -0.04471 0.07217 -0.09368 0.11902 0.03558 98 2S -0.03486 0.04195 -0.06628 0.07682 0.03947 99 11 C 1S 0.00076 -0.00391 -0.00306 -0.00138 0.00222 100 2S 0.00274 0.00534 0.00610 0.00183 -0.00503 101 2PX 0.15010 0.10602 0.12744 0.15164 -0.18118 102 2PY -0.14615 0.00403 0.02915 0.10537 0.21168 103 2PZ -0.04267 0.25146 -0.13146 -0.14494 0.00547 104 3S -0.01622 0.01239 0.01523 -0.00131 -0.01542 105 3PX 0.07349 0.04547 0.05698 0.06207 -0.09486 106 3PY -0.05367 -0.01454 0.00495 0.05096 0.10708 107 3PZ -0.01302 0.12089 -0.05996 -0.08158 0.00914 108 4XX -0.00482 0.00657 -0.00406 -0.00426 -0.00147 109 4YY 0.00391 -0.00115 -0.00214 -0.00251 0.00265 110 4ZZ 0.00061 -0.00372 0.00752 0.00882 0.00122 111 4XY 0.00273 -0.00937 0.00193 -0.00119 -0.00586 112 4XZ 0.00797 0.00341 0.00264 0.00081 -0.01478 113 4YZ -0.00284 -0.00203 -0.00527 -0.00830 0.00356 114 12 H 1S 0.06876 0.13525 0.01881 0.01518 -0.12275 115 2S 0.03635 0.08415 0.01406 0.01886 -0.09039 116 13 H 1S 0.00332 -0.09402 0.09702 0.13218 0.03204 117 2S 0.00398 -0.04986 0.06677 0.08368 0.02878 118 14 H 1S -0.11810 0.04646 -0.07546 -0.05955 0.15501 119 2S -0.07636 0.03506 -0.05037 -0.03641 0.10951 120 15 Br 1S 0.00784 -0.00392 -0.00191 0.00472 0.00029 121 2S -0.05167 0.02565 0.01260 -0.03103 -0.00179 122 3S 0.06122 -0.03000 -0.01489 0.03649 0.00173 123 4S 0.10851 -0.05442 -0.02659 0.06606 0.00471 124 5S -0.09209 0.04680 0.01710 -0.04133 0.00695 125 6S -0.09116 0.04732 0.03886 -0.09916 -0.02939 126 7PX -0.01778 0.01528 0.01347 -0.01902 -0.01587 127 7PY 0.02667 0.00103 0.00893 0.01208 0.00227 128 7PZ 0.00842 -0.00715 -0.01474 0.02532 0.00019 129 8PX 0.05460 -0.04693 -0.04141 0.05851 0.04887 130 8PY -0.08189 -0.00318 -0.02743 -0.03717 -0.00701 131 8PZ -0.02588 0.02198 0.04531 -0.07786 -0.00063 132 9PX -0.09887 0.08387 0.07487 -0.10789 -0.08972 133 9PY 0.14694 0.00558 0.04802 0.06786 0.01384 134 9PZ 0.04734 -0.03989 -0.08201 0.14143 0.00328 135 10PX -0.05317 0.05173 0.04550 -0.05170 -0.06061 136 10PY 0.08542 0.00652 0.03803 0.04151 0.00870 137 10PZ 0.02385 -0.02004 -0.04800 0.08335 -0.00347 138 11XX -0.02746 0.01548 0.01010 -0.01739 -0.00533 139 11YY -0.03240 0.01177 0.00293 -0.01388 0.00205 140 11ZZ -0.02349 0.01332 0.00717 -0.01832 0.00092 141 11XY 0.00826 0.00038 0.00167 0.00379 0.00483 142 11XZ 0.00302 -0.00357 -0.00657 0.00830 0.00374 143 11YZ -0.00477 -0.00342 0.00164 -0.00349 -0.00070 144 12XX -0.00506 -0.00212 -0.00930 0.00580 0.01904 145 12YY 0.00443 0.00617 0.00576 0.00044 0.00015 146 12ZZ -0.01426 0.00290 -0.00073 0.00777 0.00242 147 12XY -0.01758 -0.00125 -0.00264 -0.00992 -0.01473 148 12XZ -0.00694 0.00733 0.01380 -0.01779 -0.01076 149 12YZ 0.01111 0.00782 -0.00393 0.00894 0.00308 150 16 H 1S -0.06316 -0.01314 0.08275 0.00260 -0.07761 151 2S -0.04176 -0.00081 0.05326 -0.00222 -0.07146 152 17 H 1S 0.04764 0.08477 0.11164 -0.02457 0.06799 153 2S 0.02221 0.05270 0.07087 -0.01332 0.04974 154 18 H 1S 0.10975 -0.05084 -0.12927 -0.02444 -0.03351 155 2S 0.05419 -0.02812 -0.07750 -0.01127 -0.02894 156 19 H 1S -0.02690 -0.03151 -0.05745 -0.06906 -0.03959 157 2S -0.00875 -0.02120 -0.03752 -0.05098 -0.02351 158 20 H 1S -0.01513 0.02986 0.02402 0.07341 0.09561 159 2S -0.00651 0.01589 0.01356 0.04175 0.06379 36 37 38 39 40 O O O O O Eigenvalues -- -0.57901 -0.56138 -0.55751 -0.52316 -0.50545 1 1 C 1S -0.01174 0.00419 -0.00075 -0.00478 0.00024 2 2S 0.02432 -0.01244 0.00256 0.00801 -0.00809 3 2PX 0.09621 -0.08157 -0.14842 -0.03212 0.16473 4 2PY 0.04579 -0.19019 0.03402 0.08907 -0.05152 5 2PZ 0.00252 -0.16761 0.00712 -0.16377 -0.16973 6 3S 0.03122 -0.00523 -0.00021 0.03089 0.02944 7 3PX 0.03477 -0.03312 -0.07723 -0.00376 0.09173 8 3PY 0.02747 -0.08312 0.01672 0.03795 -0.01103 9 3PZ -0.00893 -0.07696 0.00546 -0.07498 -0.07448 10 4XX -0.00002 0.00664 0.00629 -0.00625 -0.00266 11 4YY -0.00374 -0.00168 0.00198 0.00283 -0.00068 12 4ZZ 0.00142 -0.00023 -0.00808 0.00310 0.00430 13 4XY -0.00102 0.00109 0.00175 -0.00026 -0.01172 14 4XZ 0.00287 -0.00815 0.00213 -0.00617 -0.01058 15 4YZ 0.00670 0.00136 -0.00067 -0.00015 0.01193 16 2 C 1S -0.00861 0.01069 0.00636 0.00362 0.00618 17 2S 0.01976 -0.02437 -0.01143 -0.01180 -0.01405 18 2PX 0.04085 0.10778 0.14456 -0.08039 -0.02064 19 2PY 0.24756 -0.00536 0.07144 0.10609 0.03908 20 2PZ -0.12639 0.14230 -0.01601 0.21097 0.10485 21 3S 0.03598 -0.03812 -0.02420 -0.00069 -0.02728 22 3PX 0.02048 0.04111 0.05917 -0.04287 0.00749 23 3PY 0.10793 -0.01700 0.02533 0.07122 0.01766 24 3PZ -0.06295 0.05845 -0.01624 0.12062 0.05728 25 4XX 0.00027 -0.00169 0.00797 0.00227 -0.00425 26 4YY -0.00586 0.00832 -0.00110 -0.00662 -0.00128 27 4ZZ 0.00071 -0.00367 -0.00759 0.00677 0.00811 28 4XY 0.01148 0.00501 0.00603 -0.00492 -0.00207 29 4XZ -0.00187 -0.00350 0.00220 -0.01333 -0.00665 30 4YZ 0.00280 0.00429 -0.00226 0.00515 0.00632 31 3 C 1S -0.01979 -0.01323 -0.00404 0.02124 0.00968 32 2S 0.04747 0.03692 0.00949 -0.05296 -0.01193 33 2PX -0.18874 -0.16759 -0.07555 0.08892 0.02928 34 2PY -0.05942 0.07019 -0.20437 -0.11013 0.00505 35 2PZ -0.05638 0.00223 -0.01903 -0.08341 0.06896 36 3S 0.06099 0.02556 0.00158 -0.06443 -0.08329 37 3PX -0.07372 -0.09866 -0.02774 0.05628 -0.01415 38 3PY 0.00570 0.02569 -0.09828 -0.05688 0.01801 39 3PZ -0.02943 0.02104 -0.01284 -0.05874 0.05633 40 4XX 0.00233 -0.00809 0.00099 0.01177 -0.00008 41 4YY 0.00173 0.00499 -0.00017 -0.00784 -0.00695 42 4ZZ -0.01103 -0.00386 -0.00162 0.00356 0.01094 43 4XY 0.00770 -0.00125 0.00108 -0.00378 0.00529 44 4XZ -0.00288 0.00235 -0.00248 -0.01847 -0.00252 45 4YZ 0.00351 -0.00886 0.00461 0.00047 -0.00102 46 4 C 1S 0.00967 -0.01849 -0.00348 0.00755 0.01441 47 2S -0.01868 0.04521 0.00647 -0.01497 -0.04641 48 2PX 0.19576 -0.14568 -0.03529 0.01332 0.07447 49 2PY 0.12393 -0.11132 0.06874 0.03957 -0.04552 50 2PZ 0.13784 0.00877 -0.13149 -0.07416 -0.08254 51 3S -0.05727 0.07386 0.01243 -0.04199 -0.01389 52 3PX 0.06400 -0.04612 -0.00366 0.01474 0.07009 53 3PY 0.05303 -0.03466 0.01454 0.01666 -0.03750 54 3PZ 0.03784 0.00902 -0.04317 -0.01600 -0.04860 55 4XX 0.00041 0.00339 0.00006 0.00978 0.00033 56 4YY 0.00565 -0.00634 -0.00463 0.00537 0.00287 57 4ZZ -0.00472 0.00031 0.00374 -0.01026 0.00211 58 4XY 0.00649 0.00317 -0.00065 -0.00935 -0.01100 59 4XZ -0.00738 -0.00115 0.00608 0.00342 -0.00478 60 4YZ -0.00584 -0.00966 0.00878 0.00473 0.00697 61 5 C 1S 0.01096 -0.00054 0.00051 -0.00846 0.01322 62 2S -0.02632 0.00127 -0.00523 0.01777 -0.03048 63 2PX -0.10854 -0.01589 0.19955 -0.08873 0.01930 64 2PY 0.20108 0.08973 0.07859 0.08082 0.07087 65 2PZ -0.15099 0.13587 -0.01343 0.14369 -0.00522 66 3S -0.03800 0.00907 0.02365 0.05215 -0.04924 67 3PX -0.03932 -0.02683 0.09037 -0.05109 0.01586 68 3PY 0.10520 0.04305 0.03288 0.04231 0.03037 69 3PZ -0.06483 0.06705 -0.00546 0.08136 0.02650 70 4XX -0.00496 -0.00029 0.00181 -0.00408 0.00373 71 4YY 0.01302 0.00208 -0.00476 0.01315 0.00150 72 4ZZ -0.00327 -0.00281 0.00399 -0.01049 -0.00387 73 4XY -0.00120 -0.00377 -0.00542 0.00235 -0.00536 74 4XZ -0.00572 0.01066 0.00041 0.00938 -0.00520 75 4YZ 0.00315 -0.00128 0.00168 -0.00046 -0.00096 76 6 C 1S 0.00996 0.01044 0.00304 -0.00089 0.00189 77 2S -0.02128 -0.02262 -0.00612 0.00858 -0.00424 78 2PX -0.03488 -0.09773 -0.16540 0.13790 -0.08407 79 2PY -0.01374 0.03922 -0.09608 -0.12098 0.07666 80 2PZ -0.03484 -0.13682 0.09097 -0.09575 0.15630 81 3S -0.02413 -0.03653 -0.01311 -0.02072 -0.01831 82 3PX -0.00408 -0.04826 -0.07932 0.05941 -0.03857 83 3PY 0.00786 0.00871 -0.03736 -0.06665 0.04750 84 3PZ -0.02130 -0.06335 0.04050 -0.06219 0.06466 85 4XX -0.00471 -0.00103 -0.00229 -0.00316 0.00048 86 4YY 0.00330 0.00187 0.00062 0.00773 0.00167 87 4ZZ 0.00295 0.00175 0.00447 -0.00650 0.00004 88 4XY -0.00312 0.00424 -0.00479 0.00375 -0.00926 89 4XZ 0.00129 0.00623 -0.00274 0.00895 -0.01049 90 4YZ -0.00353 0.00617 0.00185 -0.00275 0.01008 91 7 H 1S 0.02002 0.09106 0.00554 0.00915 -0.06593 92 2S 0.01656 0.06869 0.00402 0.00219 -0.05954 93 8 H 1S -0.01429 -0.02298 0.07328 -0.12818 0.13629 94 2S -0.00506 -0.01405 0.05445 -0.09737 0.13425 95 9 H 1S 0.02543 -0.09316 0.05043 -0.12444 -0.00252 96 2S 0.02347 -0.06325 0.03232 -0.11483 0.02653 97 10 H 1S 0.13268 0.05349 0.00387 0.08196 0.03287 98 2S 0.09469 0.03523 -0.00648 0.06517 0.04327 99 11 C 1S -0.00265 0.00229 -0.00078 -0.00005 0.00679 100 2S 0.00730 -0.00673 0.00237 -0.00012 -0.01316 101 2PX -0.00938 0.23374 0.06827 0.00185 -0.04365 102 2PY -0.19040 0.01020 -0.13387 -0.02895 0.05569 103 2PZ -0.11224 -0.03221 0.27278 0.05392 0.07255 104 3S 0.01121 -0.01567 0.00098 0.00167 -0.03884 105 3PX 0.00396 0.11547 0.02960 -0.00473 -0.02937 106 3PY -0.08886 0.00335 -0.06549 -0.00392 0.03242 107 3PZ -0.06028 -0.02111 0.14113 0.00985 0.04390 108 4XX -0.00457 0.00180 0.01043 0.00262 0.00029 109 4YY 0.00370 -0.00520 -0.00489 -0.00127 0.00101 110 4ZZ -0.00357 0.00504 -0.00545 -0.00205 0.00018 111 4XY 0.00902 0.00145 -0.00579 -0.00259 -0.00658 112 4XZ 0.00352 0.00757 0.01398 0.00370 -0.00240 113 4YZ -0.00226 -0.00983 0.00888 0.00358 0.00623 114 12 H 1S -0.02299 0.10577 0.15838 0.02978 -0.01031 115 2S -0.02256 0.08288 0.11954 0.03303 -0.00759 116 13 H 1S 0.00209 0.06299 -0.17901 -0.04464 -0.03909 117 2S 0.00118 0.04907 -0.13157 -0.05377 -0.02458 118 14 H 1S -0.10767 -0.10316 0.01317 0.00898 0.06975 119 2S -0.07670 -0.07483 0.00819 0.01032 0.07089 120 15 Br 1S -0.00117 -0.00296 0.00137 0.00176 0.00128 121 2S 0.00781 0.01950 -0.00905 -0.01140 -0.00852 122 3S -0.00945 -0.02309 0.01078 0.01303 0.01012 123 4S -0.01628 -0.04142 0.01895 0.02539 0.01842 124 5S 0.01120 0.02915 -0.02096 -0.00668 -0.03609 125 6S 0.02153 0.05781 -0.00719 -0.06339 0.03636 126 7PX 0.00621 0.01900 -0.01285 -0.02478 -0.03183 127 7PY -0.00127 -0.00647 -0.00486 0.01039 0.04599 128 7PZ -0.00931 -0.02724 0.00475 0.04860 -0.03952 129 8PX -0.01912 -0.05847 0.03954 0.07643 0.09812 130 8PY 0.00391 0.01990 0.01500 -0.03205 -0.14181 131 8PZ 0.02865 0.08387 -0.01460 -0.14979 0.12180 132 9PX 0.03533 0.10719 -0.07157 -0.14290 -0.17905 133 9PY -0.00761 -0.03623 -0.02836 0.05983 0.26114 134 9PZ -0.05239 -0.15377 0.02644 0.27608 -0.22280 135 10PX 0.02069 0.06852 -0.04984 -0.09299 -0.15855 136 10PY -0.00129 -0.02442 -0.01527 0.04322 0.19814 137 10PZ -0.03275 -0.09579 0.01915 0.19884 -0.16405 138 11XX 0.00403 0.00950 -0.00723 -0.00617 -0.00611 139 11YY 0.00159 0.00740 -0.00295 -0.00317 -0.00761 140 11ZZ 0.00737 0.01449 -0.00439 -0.00831 -0.00026 141 11XY -0.00280 -0.00188 -0.00126 0.00193 0.00490 142 11XZ -0.00048 -0.00513 0.00170 0.00679 -0.00318 143 11YZ 0.00017 0.00158 0.00319 -0.00333 -0.00087 144 12XX -0.00002 0.00037 0.00312 0.01042 0.00292 145 12YY 0.00682 0.00446 -0.00833 0.00266 -0.00020 146 12ZZ -0.00704 -0.01020 -0.00389 0.01543 -0.01958 147 12XY 0.00692 0.00589 0.00271 -0.00814 -0.01749 148 12XZ 0.00072 0.01174 -0.00416 -0.01989 0.00406 149 12YZ -0.00040 -0.00419 -0.00772 0.01164 0.00401 150 16 H 1S -0.08065 -0.03685 -0.03818 -0.05440 0.04386 151 2S -0.07081 -0.02665 -0.01955 -0.03951 0.03978 152 17 H 1S -0.01740 0.01553 -0.05675 0.16170 0.07685 153 2S -0.01470 0.01327 -0.03990 0.12879 0.08439 154 18 H 1S -0.14413 0.03679 -0.02035 -0.05006 -0.02111 155 2S -0.10863 0.02658 -0.01595 -0.03895 -0.02804 156 19 H 1S 0.02816 0.09467 -0.05934 0.04279 0.16866 157 2S 0.01806 0.07151 -0.04161 0.02608 0.15484 158 20 H 1S -0.05118 0.08705 0.06543 -0.02529 -0.09223 159 2S -0.03769 0.06612 0.04512 -0.01999 -0.07437 41 42 43 44 45 O O O O V Eigenvalues -- -0.49445 -0.49106 -0.48478 -0.47258 -0.27564 1 1 C 1S -0.00475 0.01011 -0.00622 0.00317 -0.00608 2 2S 0.01428 -0.02347 0.01258 -0.00690 0.00128 3 2PX 0.19778 0.14459 -0.07833 0.08098 0.00110 4 2PY 0.18082 -0.23616 -0.05380 -0.09515 0.00215 5 2PZ 0.05802 0.14539 0.10654 -0.12932 -0.01092 6 3S 0.00958 -0.03153 0.03156 -0.02704 0.10850 7 3PX 0.09562 0.06682 -0.03751 0.03785 0.02272 8 3PY 0.08914 -0.10595 -0.03512 -0.06935 0.02830 9 3PZ 0.01384 0.06050 0.03997 -0.07475 -0.00124 10 4XX -0.00763 0.00360 0.00406 0.00100 -0.00146 11 4YY -0.00561 -0.01154 -0.00092 -0.00029 0.00016 12 4ZZ 0.00887 0.01081 -0.00338 0.00192 -0.00084 13 4XY -0.01476 0.00367 0.01118 -0.00626 0.00165 14 4XZ 0.01144 0.00076 0.00569 -0.00784 -0.00014 15 4YZ -0.00303 0.00691 -0.00413 0.00949 0.00073 16 2 C 1S -0.02242 -0.00827 -0.01223 -0.00056 -0.00424 17 2S 0.04445 0.02143 0.03122 -0.00305 0.01481 18 2PX -0.11061 -0.18302 0.09230 0.04856 0.00722 19 2PY -0.07882 0.14879 0.04824 0.04332 0.03002 20 2PZ -0.13738 -0.12092 -0.10520 0.06155 0.01527 21 3S 0.10981 0.02041 0.05145 0.03633 0.00390 22 3PX -0.04072 -0.09664 0.02678 0.02296 0.00405 23 3PY -0.02367 0.06815 0.02255 0.05498 0.00937 24 3PZ -0.06476 -0.06897 -0.03767 0.02140 0.06166 25 4XX -0.00774 0.00162 0.00439 -0.00308 0.00353 26 4YY -0.00148 -0.01365 -0.00036 0.00250 -0.00485 27 4ZZ 0.00576 0.00805 -0.00613 0.00134 0.00206 28 4XY -0.00656 0.00744 0.00894 0.00184 0.00173 29 4XZ 0.00366 -0.00376 0.00801 -0.00507 -0.00231 30 4YZ -0.00489 0.01423 -0.00117 0.00252 -0.00027 31 3 C 1S 0.00936 0.00640 -0.00784 0.00206 -0.02143 32 2S -0.02236 -0.02502 0.02587 0.00241 0.06016 33 2PX 0.08083 0.05506 -0.06680 -0.06521 0.07606 34 2PY 0.11809 -0.07737 -0.12223 -0.00021 -0.03706 35 2PZ 0.03186 0.05667 0.04914 -0.07025 -0.06796 36 3S -0.03508 0.02549 -0.01646 -0.03965 0.06949 37 3PX 0.05686 0.02380 -0.02627 0.00582 0.07930 38 3PY 0.08354 -0.01527 -0.06408 0.00657 -0.07326 39 3PZ -0.00449 0.00810 0.03561 -0.01203 -0.07840 40 4XX 0.00165 0.00920 0.00490 0.00903 -0.00870 41 4YY -0.00291 -0.01065 -0.00623 0.00175 -0.00885 42 4ZZ 0.00345 0.00546 -0.00113 -0.01013 0.00844 43 4XY -0.00110 -0.00341 0.00907 -0.00156 0.01684 44 4XZ 0.01019 0.00310 0.00283 -0.00640 0.00584 45 4YZ -0.00068 0.00841 -0.00112 -0.00595 -0.01384 46 4 C 1S -0.00592 -0.00724 0.00971 -0.00458 -0.03164 47 2S 0.01621 0.02021 -0.04180 0.01444 0.08383 48 2PX -0.12185 -0.05504 0.03093 -0.02066 0.34116 49 2PY -0.07606 0.08053 0.01284 -0.02440 -0.23915 50 2PZ -0.06645 -0.14182 -0.09746 0.01866 -0.28807 51 3S -0.00434 0.01236 0.03268 0.02186 0.16316 52 3PX -0.04796 -0.03992 0.03227 -0.01053 0.33475 53 3PY -0.00917 0.05753 -0.03388 -0.00376 -0.24725 54 3PZ -0.03374 -0.09667 -0.05261 0.03257 -0.25628 55 4XX -0.00264 0.00264 0.00870 -0.00054 -0.00616 56 4YY -0.00513 -0.00364 -0.00003 -0.00143 0.00440 57 4ZZ 0.00566 0.00050 -0.00611 0.00103 -0.00561 58 4XY -0.01003 0.00217 -0.00567 0.00346 0.00199 59 4XZ 0.00280 0.00464 -0.00405 0.00035 0.00747 60 4YZ -0.00766 0.00668 0.00708 -0.00434 -0.00436 61 5 C 1S 0.01844 -0.00007 -0.00786 -0.00003 -0.00234 62 2S -0.04041 0.00662 0.02223 -0.00011 0.00427 63 2PX 0.17751 0.04282 -0.10124 0.09269 -0.03864 64 2PY 0.19709 -0.10875 -0.04521 -0.04796 0.02008 65 2PZ 0.04889 0.08082 0.08392 -0.08219 0.01463 66 3S -0.06470 -0.02205 0.01484 0.00043 0.05401 67 3PX 0.09491 -0.00670 -0.07313 0.05331 0.00210 68 3PY 0.10054 -0.06421 -0.01324 -0.01317 0.01069 69 3PZ 0.01590 0.02432 0.04850 -0.04662 -0.00540 70 4XX -0.00282 0.01178 0.00341 0.00203 0.01473 71 4YY 0.00713 -0.01391 0.00144 -0.00957 0.00771 72 4ZZ -0.00019 -0.00006 -0.00740 0.00888 -0.02187 73 4XY -0.00589 0.00213 0.00344 -0.00150 -0.00541 74 4XZ 0.01034 0.00783 0.00542 -0.00652 0.00407 75 4YZ 0.00061 0.00351 0.00031 -0.00031 -0.00750 76 6 C 1S -0.00457 0.01241 -0.00002 0.00550 -0.00783 77 2S 0.00617 -0.02762 0.00249 -0.01834 0.02241 78 2PX -0.17036 -0.11911 0.08356 -0.08745 0.03493 79 2PY -0.19370 0.24164 0.05438 0.07582 0.03384 80 2PZ -0.11692 -0.17783 -0.11613 0.11131 -0.00031 81 3S 0.02774 -0.05253 -0.00437 0.00685 0.02857 82 3PX -0.07552 -0.06593 0.03132 -0.02458 -0.01464 83 3PY -0.07977 0.11697 0.01981 0.03382 0.05855 84 3PZ -0.06249 -0.08883 -0.05812 0.07033 -0.02223 85 4XX -0.00379 0.00700 0.00102 0.00243 -0.00042 86 4YY -0.00468 -0.01246 0.00003 -0.00229 0.00323 87 4ZZ 0.00903 0.01117 -0.00129 0.00085 -0.00320 88 4XY -0.01102 0.00229 0.00874 -0.00615 0.00010 89 4XZ 0.01535 0.00688 0.00693 -0.01038 -0.00122 90 4YZ -0.00206 0.00423 -0.00476 0.00780 -0.00116 91 7 H 1S 0.14541 0.13464 0.03839 -0.04578 -0.01560 92 2S 0.12697 0.11967 0.03171 -0.03270 -0.05069 93 8 H 1S -0.03887 0.02025 -0.08404 0.11678 -0.00185 94 2S -0.04144 0.02439 -0.08746 0.11969 -0.03781 95 9 H 1S -0.03150 -0.02773 -0.07357 0.08846 -0.08786 96 2S -0.03261 -0.02708 -0.06367 0.07451 -0.19352 97 10 H 1S 0.08233 -0.09553 -0.00199 -0.05681 0.05885 98 2S 0.07996 -0.09212 -0.00730 -0.05923 0.10157 99 11 C 1S 0.01739 -0.00351 0.00448 0.00352 -0.00254 100 2S -0.04116 0.00912 -0.01134 -0.00460 0.00303 101 2PX 0.07623 0.00465 -0.06580 -0.02495 -0.02815 102 2PY 0.09819 -0.03064 0.03063 0.02844 0.02382 103 2PZ 0.05422 0.02808 0.04796 -0.00155 0.04224 104 3S -0.07007 0.01468 -0.01546 -0.02889 0.05120 105 3PX 0.02651 0.00753 -0.03302 0.00093 -0.02771 106 3PY 0.04806 -0.01613 0.00754 0.01427 0.04524 107 3PZ 0.02206 0.02857 0.00744 -0.01834 0.02169 108 4XX 0.00291 0.00240 0.00043 -0.00025 -0.01266 109 4YY -0.00323 -0.00211 0.00049 0.00128 0.01077 110 4ZZ 0.00274 -0.00002 -0.00176 0.00020 0.00208 111 4XY -0.00424 0.00003 -0.00570 -0.00145 -0.01138 112 4XZ 0.00248 0.00397 -0.00282 -0.00252 0.00127 113 4YZ -0.00135 0.00310 0.00741 0.00060 0.01674 114 12 H 1S 0.04133 0.02774 -0.02280 -0.01890 -0.02534 115 2S 0.06088 0.02181 -0.00656 -0.00671 -0.05568 116 13 H 1S 0.00153 -0.02900 -0.04204 0.00346 -0.05703 117 2S 0.01203 -0.03287 -0.04302 -0.00099 -0.11463 118 14 H 1S 0.01344 -0.00308 0.06337 0.02129 0.09194 119 2S 0.02043 -0.00953 0.07481 0.02921 0.12663 120 15 Br 1S -0.00013 0.00055 -0.00002 0.00023 0.00937 121 2S 0.00076 -0.00375 0.00036 -0.00186 -0.06272 122 3S -0.00063 0.00469 -0.00097 0.00288 0.07612 123 4S -0.00211 0.00751 0.00024 0.00284 0.13299 124 5S -0.00151 -0.01557 0.00653 -0.01409 -0.10107 125 6S 0.00770 0.01475 -0.01826 0.02659 -0.23225 126 7PX 0.02370 -0.01718 0.02937 0.06533 0.04539 127 7PY 0.01408 -0.01620 0.08203 0.01547 -0.04593 128 7PZ 0.00341 0.01535 -0.00846 0.06374 -0.02313 129 8PX -0.07311 0.05297 -0.09057 -0.20162 -0.14069 130 8PY -0.04343 0.04999 -0.25302 -0.04773 0.14229 131 8PZ -0.01049 -0.04733 0.02611 -0.19668 0.07175 132 9PX 0.13525 -0.09663 0.16620 0.37347 0.26588 133 9PY 0.07984 -0.09278 0.46645 0.08769 -0.26745 134 9PZ 0.01821 0.08711 -0.04907 0.36351 -0.13773 135 10PX 0.10472 -0.08123 0.13821 0.29225 0.33695 136 10PY 0.06046 -0.06721 0.36706 0.07320 -0.33062 137 10PZ 0.01490 0.06839 -0.03187 0.29145 -0.17233 138 11XX 0.00189 -0.00267 0.00273 0.00043 -0.03755 139 11YY -0.00023 0.00025 -0.00340 -0.00181 -0.04184 140 11ZZ -0.00089 -0.00398 0.00212 -0.00280 -0.02421 141 11XY 0.00081 -0.00106 0.00229 -0.00095 0.02300 142 11XZ -0.00209 -0.00007 -0.00075 -0.00008 0.01015 143 11YZ -0.00165 0.00108 -0.00014 -0.00152 -0.00774 144 12XX -0.00857 -0.00146 -0.00539 -0.01711 -0.00121 145 12YY 0.00034 -0.01187 0.01877 -0.00463 0.01538 146 12ZZ -0.00024 0.00074 0.00016 0.00176 -0.03158 147 12XY -0.00144 0.00273 -0.00896 0.00403 -0.04888 148 12XZ 0.00737 -0.00139 0.00278 -0.00134 -0.01365 149 12YZ 0.00388 -0.00227 0.00421 0.00704 0.01508 150 16 H 1S 0.06126 0.05311 0.01188 -0.07550 0.03071 151 2S 0.07086 0.05952 0.00822 -0.08315 0.04481 152 17 H 1S -0.02132 0.06377 -0.08212 0.02869 0.02180 153 2S -0.03123 0.06603 -0.10267 0.03034 -0.00590 154 18 H 1S 0.02568 -0.16272 -0.02205 -0.00541 -0.02189 155 2S 0.01922 -0.14881 -0.03506 0.00654 -0.04608 156 19 H 1S -0.01221 0.05033 -0.07730 0.11949 0.00231 157 2S -0.02141 0.05164 -0.10152 0.09482 -0.01866 158 20 H 1S -0.17641 0.01186 0.08680 -0.02814 0.00423 159 2S -0.15307 0.01330 0.07465 -0.02780 0.01091 46 47 48 49 50 V V V V V Eigenvalues -- -0.21288 -0.08477 -0.05092 -0.04069 -0.03030 1 1 C 1S 0.00653 0.03667 -0.00808 0.02733 -0.00716 2 2S -0.01324 -0.07952 -0.02062 -0.03903 -0.01818 3 2PX -0.00007 -0.00021 0.02725 0.03040 0.10906 4 2PY -0.00769 0.04023 -0.00143 0.08435 -0.06026 5 2PZ -0.03084 0.00242 -0.06341 0.06734 -0.04925 6 3S -0.06118 -0.34325 0.31284 -0.56030 0.28261 7 3PX -0.01030 0.03835 0.26624 0.03690 0.31083 8 3PY 0.02993 0.22282 0.06164 0.22901 0.11376 9 3PZ -0.02361 0.07405 -0.00504 0.14422 -0.08870 10 4XX -0.00062 0.00926 0.00406 0.00165 0.00360 11 4YY -0.00213 0.00005 -0.00315 -0.00010 -0.00320 12 4ZZ 0.00317 -0.00416 -0.00562 0.00074 -0.00456 13 4XY -0.00131 0.01006 0.00100 -0.00047 0.00220 14 4XZ -0.00253 -0.00060 0.00261 -0.00545 0.00153 15 4YZ 0.00132 -0.00099 -0.00158 0.00288 -0.01863 16 2 C 1S 0.00282 0.03777 0.03019 0.06116 -0.00191 17 2S -0.01068 -0.04959 -0.02135 -0.09844 0.02293 18 2PX -0.05632 0.03174 0.00792 -0.02336 0.10283 19 2PY -0.01478 0.02396 -0.01858 0.01419 -0.15026 20 2PZ 0.02388 -0.08351 -0.05276 -0.07894 -0.04661 21 3S 0.02554 -0.62729 -0.65194 -0.91768 -0.13069 22 3PX -0.06936 0.09144 0.06994 -0.12955 0.24939 23 3PY -0.03310 -0.01888 -0.16538 0.09780 -0.55681 24 3PZ 0.02453 -0.18119 0.07045 -0.36497 -0.11473 25 4XX 0.01627 0.00243 -0.00514 0.00547 0.00020 26 4YY -0.01795 0.00273 0.00363 0.00515 -0.00848 27 4ZZ 0.00264 0.00322 0.00638 -0.00146 0.00569 28 4XY -0.00176 -0.00518 0.00167 -0.00433 0.00578 29 4XZ -0.01533 -0.01188 -0.01147 0.00289 -0.00399 30 4YZ -0.00355 -0.00846 -0.00377 -0.00318 0.01017 31 3 C 1S -0.05584 0.05192 0.02086 -0.01102 -0.02186 32 2S 0.11014 -0.10072 -0.03716 0.02011 0.00790 33 2PX 0.34616 -0.06667 -0.12082 0.02344 0.04281 34 2PY -0.23988 -0.05347 0.04019 -0.02742 -0.00376 35 2PZ -0.28585 -0.16768 -0.15732 0.10362 0.12446 36 3S 0.47415 -0.67985 -0.32740 0.15570 0.60463 37 3PX 0.43391 -0.33349 -0.42550 0.02423 -0.05101 38 3PY -0.26396 -0.08640 -0.01314 -0.32315 0.12076 39 3PZ -0.34965 -0.38592 -0.49352 0.48551 0.23425 40 4XX -0.00389 -0.00086 -0.00615 -0.00222 -0.01345 41 4YY 0.00037 -0.00115 -0.00693 -0.00657 0.00837 42 4ZZ -0.00944 0.00975 0.01728 0.00654 0.00096 43 4XY -0.00197 -0.00289 -0.00241 -0.01274 0.00725 44 4XZ 0.00658 0.01617 0.00949 0.00631 -0.00309 45 4YZ -0.00292 0.00382 0.00788 0.00009 0.00770 46 4 C 1S 0.00828 0.01315 0.01112 -0.01266 0.02118 47 2S 0.00891 -0.03128 0.01925 -0.01661 -0.01966 48 2PX -0.15994 -0.01800 -0.08359 0.00515 0.01610 49 2PY 0.09807 -0.07007 0.02262 -0.03979 -0.00301 50 2PZ 0.15338 -0.01510 -0.03580 -0.01590 0.04792 51 3S -0.16785 -0.25348 -0.35762 0.58923 -0.45938 52 3PX -0.18899 -0.11634 -0.05545 -0.15625 0.11624 53 3PY 0.12617 -0.06834 -0.13673 -0.24340 0.13235 54 3PZ 0.15490 0.02709 -0.07216 -0.02186 0.14681 55 4XX -0.00235 -0.00236 -0.01797 0.00751 -0.00396 56 4YY 0.01309 0.00737 0.02735 -0.00082 -0.00653 57 4ZZ -0.00955 -0.00963 -0.00212 -0.00799 0.01416 58 4XY -0.00222 0.01155 0.00922 0.01007 0.00013 59 4XZ 0.01420 -0.00776 0.00169 0.00019 0.00948 60 4YZ -0.00240 0.01161 0.00159 0.00443 0.01183 61 5 C 1S -0.00720 0.05342 -0.04245 -0.00104 -0.02385 62 2S 0.01566 -0.10187 0.03625 0.00116 0.01313 63 2PX 0.02805 -0.03264 -0.00384 -0.03728 0.13541 64 2PY -0.01589 -0.09743 0.04045 0.00994 -0.17219 65 2PZ 0.01831 0.01644 -0.18374 0.02167 -0.05313 66 3S 0.05660 -0.64795 0.91523 -0.05773 0.45209 67 3PX 0.00059 -0.02264 0.04740 -0.38841 0.35572 68 3PY -0.00550 -0.31019 0.05977 -0.08226 -0.58065 69 3PZ 0.03710 0.14760 -0.49034 -0.03070 -0.02132 70 4XX -0.00828 -0.00412 -0.00188 -0.01069 -0.00585 71 4YY -0.00321 0.01139 0.00323 0.00496 0.01392 72 4ZZ 0.01176 0.00036 -0.00844 0.00302 -0.01299 73 4XY 0.00423 -0.00747 0.00226 -0.01249 -0.00228 74 4XZ -0.00011 0.00078 0.00882 0.00073 0.00329 75 4YZ 0.00422 -0.00218 -0.00426 -0.00109 0.00342 76 6 C 1S 0.00678 0.03736 -0.01327 0.06459 0.01670 77 2S -0.00876 -0.05324 0.03464 -0.08908 0.01340 78 2PX -0.01763 0.05030 -0.05771 0.03341 0.04671 79 2PY -0.00846 -0.02417 0.00558 -0.07679 -0.10968 80 2PZ 0.00292 -0.01877 -0.04485 0.02240 -0.13984 81 3S -0.08713 -0.56240 0.16625 -0.99885 -0.49213 82 3PX -0.01069 0.13181 -0.31061 0.13020 -0.10421 83 3PY -0.03155 -0.04272 -0.01986 -0.26926 -0.16980 84 3PZ -0.01846 -0.08719 -0.09121 0.08041 -0.42628 85 4XX 0.00149 0.00567 0.00315 0.00303 0.01641 86 4YY -0.00116 -0.00456 0.00018 -0.00160 -0.00531 87 4ZZ 0.00105 0.00495 -0.00444 0.00953 -0.00462 88 4XY 0.00028 -0.00196 -0.00299 0.00025 -0.00642 89 4XZ -0.00137 0.00163 -0.00793 0.00464 -0.01150 90 4YZ 0.00233 0.00245 -0.00425 -0.00249 0.00788 91 7 H 1S 0.00025 0.01700 -0.04105 0.03909 -0.03299 92 2S 0.00651 0.25645 -0.42893 0.56166 -0.36418 93 8 H 1S 0.01250 0.00570 0.02603 -0.00756 0.06912 94 2S 0.05287 0.38801 -0.08023 0.47187 0.77465 95 9 H 1S 0.04309 -0.00622 -0.05138 0.00590 -0.05795 96 2S 0.10452 0.33637 -0.89562 0.13187 -0.65729 97 10 H 1S -0.03482 0.04936 0.01212 0.04443 0.06666 98 2S -0.08738 0.66663 -0.36126 0.06329 0.74156 99 11 C 1S -0.01136 0.03648 -0.06904 -0.09469 0.00653 100 2S 0.02546 -0.05250 0.09670 0.14611 -0.01056 101 2PX -0.01276 -0.07217 -0.13858 0.13097 0.07025 102 2PY -0.03397 -0.11962 0.08315 0.04049 -0.09103 103 2PZ -0.00784 -0.07433 -0.03596 0.01473 0.04789 104 3S 0.09930 -0.59403 1.07348 1.45381 -0.16356 105 3PX -0.03293 -0.23607 -0.46271 0.41939 0.13372 106 3PY -0.00567 -0.36214 0.28074 0.15695 -0.18816 107 3PZ -0.01595 -0.18411 0.01056 -0.01203 0.14304 108 4XX 0.00808 0.00313 -0.00094 -0.00556 0.00002 109 4YY -0.00564 0.00035 -0.01160 -0.00218 0.00013 110 4ZZ -0.00311 0.00462 -0.00009 -0.00943 0.00026 111 4XY 0.00697 -0.00711 0.00568 -0.00041 0.00139 112 4XZ 0.00199 -0.00137 0.00738 -0.00512 -0.00321 113 4YZ -0.00906 -0.00324 -0.00491 0.00674 -0.00821 114 12 H 1S 0.02151 0.01463 0.02129 -0.04810 -0.01142 115 2S 0.03776 0.48105 0.15921 -0.97294 -0.29810 116 13 H 1S 0.01935 0.01071 0.00367 -0.04334 0.03181 117 2S 0.01723 0.32583 -0.44488 -0.80852 0.30266 118 14 H 1S -0.04773 0.00737 -0.06884 0.01044 -0.01652 119 2S -0.15826 0.42238 -0.97285 -0.31081 0.22214 120 15 Br 1S 0.00755 0.00628 -0.00424 0.00056 -0.00407 121 2S -0.05109 -0.04706 0.03175 -0.00340 0.03224 122 3S 0.06324 0.06707 -0.04512 0.00341 -0.04880 123 4S 0.10660 0.08495 -0.05810 0.00867 -0.05434 124 5S -0.07346 -0.44392 0.26006 -0.01276 0.26266 125 6S -0.24485 0.76591 -0.41750 0.02394 -0.40137 126 7PX 0.03042 0.00645 -0.00117 0.00928 0.00089 127 7PY 0.00741 -0.00204 0.01083 0.01048 -0.00120 128 7PZ -0.04438 -0.00123 -0.00600 0.00392 0.00180 129 8PX -0.09442 -0.02017 0.00378 -0.02913 -0.00282 130 8PY -0.02295 0.00650 -0.03395 -0.03302 0.00387 131 8PZ 0.13773 0.00406 0.01904 -0.01233 -0.00567 132 9PX 0.17746 0.04463 -0.01456 0.06787 0.00945 133 9PY 0.04177 -0.02125 0.07597 0.08253 -0.01536 134 9PZ -0.25832 -0.02035 -0.05540 0.03002 0.01442 135 10PX 0.30067 0.00569 0.04838 -0.01189 -0.05953 136 10PY 0.04342 0.04872 0.02966 0.00242 0.05002 137 10PZ -0.41502 0.08052 0.05764 0.02477 0.01877 138 11XX -0.03641 -0.04253 -0.00086 -0.00593 0.01506 139 11YY 0.00172 -0.02793 0.03681 -0.00103 0.02568 140 11ZZ -0.05142 -0.02458 0.02819 0.00261 0.02989 141 11XY -0.00533 -0.00615 -0.00303 -0.00169 -0.00152 142 11XZ 0.03655 -0.01142 0.00095 0.00065 0.00459 143 11YZ -0.00680 0.00451 0.00091 0.01084 0.00091 144 12XX 0.00930 -0.13566 0.16965 0.02294 0.15524 145 12YY -0.07845 -0.18024 0.03973 -0.00254 0.10292 146 12ZZ 0.04816 -0.18433 0.08249 -0.01292 0.08230 147 12XY 0.02032 0.01623 0.01353 0.00513 -0.00424 148 12XZ -0.07622 0.03548 -0.00350 -0.00900 -0.02308 149 12YZ 0.01249 -0.01023 0.00105 -0.03465 -0.00253 150 16 H 1S -0.02178 0.07457 0.08205 0.01142 -0.03584 151 2S -0.11276 1.00144 0.97191 -0.44187 -0.56211 152 17 H 1S 0.08928 0.03043 0.03431 -0.00792 0.04373 153 2S 0.16095 0.49708 0.36411 0.46470 0.58934 154 18 H 1S -0.05364 0.01664 0.00699 0.03419 -0.05753 155 2S -0.13633 0.31261 0.07758 0.60510 -0.71491 156 19 H 1S 0.01906 -0.02607 -0.01736 0.01460 -0.06412 157 2S 0.04746 0.20720 -0.27234 0.41034 -0.54727 158 20 H 1S -0.01039 0.05038 0.01351 -0.00257 0.02756 159 2S 0.00457 0.40738 0.16516 0.35372 0.30592 51 52 53 54 55 V V V V V Eigenvalues -- -0.02273 -0.01802 -0.00878 0.00193 0.00737 1 1 C 1S -0.06554 -0.03639 -0.07020 0.04623 -0.00673 2 2S 0.05117 0.05529 0.09419 -0.06171 -0.00659 3 2PX -0.01597 0.02218 -0.01777 -0.10737 -0.04008 4 2PY -0.01537 -0.00002 -0.04326 0.02310 -0.06332 5 2PZ 0.01600 0.00216 -0.03703 0.00296 0.10859 6 3S 1.27108 0.48670 1.11419 -0.70002 0.18923 7 3PX 0.03484 -0.01017 -0.08703 -0.27537 0.10507 8 3PY 0.21639 -0.07604 -0.14508 0.19352 -0.27766 9 3PZ -0.05614 0.11756 0.00889 -0.02135 0.41365 10 4XX -0.00382 0.00936 -0.00854 0.00911 -0.00957 11 4YY -0.00868 -0.00625 -0.00462 -0.00769 0.00751 12 4ZZ -0.00093 -0.00912 0.00215 0.00701 -0.00114 13 4XY 0.00020 -0.00785 -0.00621 -0.00755 -0.00652 14 4XZ 0.00158 0.00525 -0.00129 0.00507 -0.00932 15 4YZ -0.00079 0.00412 -0.00729 0.00280 0.00000 16 2 C 1S -0.03967 0.03467 0.04309 -0.07853 0.07970 17 2S 0.07694 -0.02976 -0.04401 0.08915 -0.09983 18 2PX -0.01374 0.15334 -0.05424 -0.01920 -0.18441 19 2PY -0.05619 0.00905 -0.10995 -0.01654 0.05373 20 2PZ 0.13238 -0.12407 -0.00862 0.01998 0.07064 21 3S 0.52447 -0.77413 -0.79827 1.33510 -1.38156 22 3PX 0.04402 0.55936 -0.08413 0.03912 -0.46249 23 3PY -0.18580 -0.01108 -0.21713 -0.02398 0.11370 24 3PZ 0.63890 -0.31188 0.06370 0.00621 0.20329 25 4XX 0.00180 0.00812 0.00421 -0.00122 0.00857 26 4YY -0.01553 -0.01362 0.00013 -0.00495 0.00488 27 4ZZ 0.00883 0.01269 0.00313 -0.00959 -0.00110 28 4XY 0.00050 -0.01011 0.00499 -0.00130 0.00918 29 4XZ 0.00944 -0.00182 0.00503 -0.00731 0.00105 30 4YZ -0.00134 0.00609 0.00225 -0.00104 0.00124 31 3 C 1S 0.06969 0.06651 -0.02091 0.03258 -0.03978 32 2S -0.11261 -0.11136 0.05848 -0.03143 0.06417 33 2PX -0.02343 0.05237 -0.03698 -0.01469 -0.07140 34 2PY -0.14493 -0.09308 -0.05209 0.01668 -0.10402 35 2PZ 0.02536 -0.03285 -0.01357 -0.04124 -0.00565 36 3S -1.01069 -1.01354 0.22941 -0.63464 0.52590 37 3PX -0.06752 -0.15266 -0.26577 0.13207 -0.28199 38 3PY -0.45953 -0.26070 -0.36444 0.19583 -0.50674 39 3PZ -0.02447 0.13823 0.09503 -0.22937 0.11898 40 4XX -0.00873 -0.00852 -0.00705 0.00647 -0.00525 41 4YY 0.00695 0.02061 -0.00434 0.00311 -0.00873 42 4ZZ 0.01471 -0.00357 0.01034 -0.00038 0.00803 43 4XY -0.00294 0.00087 -0.02073 0.00882 -0.02240 44 4XZ 0.00637 -0.00235 -0.00038 0.00877 0.00395 45 4YZ -0.01870 -0.00213 -0.00634 -0.00126 -0.00091 46 4 C 1S -0.05551 -0.05387 -0.05973 0.03615 0.02856 47 2S 0.09329 0.05951 0.07192 -0.02724 -0.05473 48 2PX -0.08892 0.03853 -0.10371 -0.03727 -0.11025 49 2PY -0.15052 -0.05127 0.03356 -0.06579 -0.06887 50 2PZ 0.09563 0.09239 -0.07078 0.07003 0.01238 51 3S 0.82973 1.01448 1.16605 -0.73631 -0.33960 52 3PX -0.21335 0.14942 -0.30932 -0.01404 -0.34290 53 3PY -0.43923 -0.02538 0.20355 -0.06850 -0.32416 54 3PZ 0.07172 0.26120 -0.07592 0.31129 0.05778 55 4XX 0.00095 0.01162 -0.00448 0.02019 -0.00449 56 4YY 0.00053 -0.02446 0.01088 -0.00462 0.00608 57 4ZZ -0.00912 0.00067 -0.01729 -0.00600 0.00368 58 4XY 0.00684 -0.00882 -0.00034 0.00818 0.02037 59 4XZ 0.00156 0.00403 -0.02550 0.00875 -0.00244 60 4YZ 0.02955 0.00772 -0.01038 0.00314 0.00780 61 5 C 1S 0.04120 -0.04584 0.05374 -0.09619 0.00885 62 2S -0.05571 0.08360 -0.06898 0.11054 0.00540 63 2PX -0.08668 -0.07581 -0.11235 -0.02324 0.07316 64 2PY -0.09606 0.13222 0.02168 -0.05597 -0.10470 65 2PZ 0.03565 0.00363 -0.13756 -0.03002 -0.08346 66 3S -0.69847 0.67964 -0.86712 1.64986 -0.24814 67 3PX -0.32523 -0.22870 -0.40597 -0.19177 0.41938 68 3PY -0.39805 0.42678 0.05430 -0.37244 -0.19537 69 3PZ 0.02177 -0.06787 -0.26418 0.06190 -0.31261 70 4XX -0.00585 -0.00067 0.00368 -0.01584 0.00021 71 4YY 0.00205 -0.01293 -0.01139 -0.00215 0.00786 72 4ZZ 0.01065 0.00831 0.01324 0.00265 -0.00416 73 4XY -0.02171 -0.00563 0.00046 -0.01245 -0.00498 74 4XZ 0.00344 -0.00270 0.00977 0.00009 0.00064 75 4YZ -0.00594 -0.00358 0.00676 0.00305 -0.00901 76 6 C 1S 0.04317 -0.00274 0.00232 0.03870 -0.07035 77 2S -0.03888 -0.00032 0.00892 -0.03086 0.06687 78 2PX -0.09441 -0.08292 0.00093 -0.16196 -0.12794 79 2PY -0.00156 0.00006 -0.01955 -0.09018 0.00037 80 2PZ 0.04190 -0.00255 -0.09409 0.01788 0.00246 81 3S -0.77046 0.10885 -0.13541 -0.69089 1.38665 82 3PX -0.31722 -0.14983 0.10831 -0.57308 -0.29724 83 3PY 0.27131 -0.04186 0.08986 -0.37800 0.11505 84 3PZ 0.00088 0.09634 -0.28713 0.00511 0.01276 85 4XX 0.00427 -0.00520 -0.01129 0.00874 0.00246 86 4YY 0.00592 0.00715 0.01100 -0.00005 -0.01221 87 4ZZ -0.00272 -0.00267 0.00134 -0.00246 -0.00309 88 4XY -0.00320 0.00856 -0.00476 0.01082 -0.00011 89 4XZ -0.00108 0.00557 -0.00815 -0.00603 0.00116 90 4YZ 0.00101 -0.00581 -0.00505 0.00130 -0.00756 91 7 H 1S -0.01325 0.01611 -0.04489 -0.02363 0.00444 92 2S 0.10237 -0.07204 -0.33933 -0.14103 -0.62164 93 8 H 1S 0.01078 -0.04860 0.02126 0.00549 -0.03067 94 2S -0.07180 -0.26974 0.36107 -0.00357 -0.76887 95 9 H 1S 0.02408 0.02564 0.04492 0.00819 -0.03640 96 2S 0.42768 -0.04062 0.22534 -0.54966 -0.50405 97 10 H 1S 0.05149 -0.05559 -0.04240 0.01748 0.05488 98 2S 0.64413 -0.87400 0.02953 -0.25622 0.56965 99 11 C 1S -0.04520 0.04416 0.02281 -0.01786 -0.02177 100 2S 0.07264 -0.05591 -0.00935 0.02118 0.02774 101 2PX 0.01382 0.12397 0.10577 0.10069 0.05764 102 2PY -0.01947 -0.02389 0.03821 -0.09262 -0.22448 103 2PZ 0.09945 0.10562 -0.24539 -0.21247 0.05365 104 3S 0.73965 -0.73497 -0.46695 0.22605 0.34617 105 3PX -0.02810 0.53655 0.44603 0.33919 0.09839 106 3PY -0.01921 -0.12039 0.20244 -0.33600 -0.67582 107 3PZ 0.32837 0.42538 -0.73087 -0.61428 0.06342 108 4XX -0.00257 -0.00947 0.01804 -0.00451 0.00355 109 4YY 0.00106 0.01273 -0.00653 0.00647 -0.01129 110 4ZZ -0.00438 0.00257 -0.00613 -0.00654 0.00421 111 4XY 0.00733 0.00714 -0.00274 -0.01118 -0.00628 112 4XZ -0.00971 -0.02021 0.00845 -0.01708 -0.00530 113 4YZ -0.01087 -0.00015 0.01769 -0.00134 -0.00149 114 12 H 1S -0.03885 -0.10154 0.06312 -0.06941 -0.00706 115 2S -0.55833 -0.65231 0.43807 -0.17713 -0.52161 116 13 H 1S 0.05070 0.07348 -0.10324 0.00173 0.00688 117 2S 0.17581 0.68750 -0.98782 -0.66240 0.35997 118 14 H 1S -0.04706 0.04159 0.04709 0.08667 0.02820 119 2S -0.51006 0.50201 0.82154 0.89262 0.42890 120 15 Br 1S -0.00197 0.00160 -0.00037 0.00127 0.00141 121 2S 0.01496 -0.01214 0.00369 -0.01018 -0.01156 122 3S -0.02165 0.01754 -0.00693 0.01587 0.01824 123 4S -0.02670 0.02182 -0.00373 0.01591 0.01819 124 5S 0.15274 -0.15260 0.04053 -0.17714 -0.13976 125 6S -0.27190 0.32079 -0.04892 0.35110 0.27768 126 7PX 0.00092 0.00020 -0.00437 -0.00221 0.00298 127 7PY -0.00152 0.00057 -0.00530 0.00009 0.00629 128 7PZ 0.00509 -0.00411 -0.00456 -0.00348 -0.00012 129 8PX -0.00285 -0.00066 0.01390 0.00674 -0.00934 130 8PY 0.00476 -0.00185 0.01664 -0.00022 -0.01968 131 8PZ -0.01583 0.01293 0.01431 0.01109 0.00035 132 9PX 0.00423 0.00397 -0.03975 -0.00327 0.01968 133 9PY -0.00906 0.00749 -0.04026 -0.00458 0.04042 134 9PZ 0.02944 -0.03339 -0.03465 -0.03331 0.00026 135 10PX 0.03162 -0.06555 -0.00104 -0.07500 0.01690 136 10PY -0.02055 -0.00521 0.04064 0.03709 0.08011 137 10PZ 0.05239 0.07737 0.03472 0.01662 0.00484 138 11XX 0.00270 0.00075 0.00614 -0.00582 -0.01892 139 11YY 0.01441 -0.02461 -0.00096 -0.01211 0.00079 140 11ZZ 0.01367 -0.00116 0.00507 -0.00473 -0.00838 141 11XY 0.01760 -0.00280 0.00439 -0.01811 -0.01108 142 11XZ -0.01542 0.00559 0.01007 -0.01036 0.00755 143 11YZ 0.01278 0.00794 0.00897 -0.01932 0.01650 144 12XX 0.08229 -0.08536 0.01116 -0.07288 -0.02831 145 12YY 0.03534 -0.00553 0.04354 -0.05023 -0.08433 146 12ZZ 0.05433 -0.06960 0.02209 -0.08887 -0.06247 147 12XY -0.06310 0.00756 -0.02672 0.06347 0.03560 148 12XZ 0.05656 -0.04310 -0.04547 0.03969 -0.02814 149 12YZ -0.04429 -0.02625 -0.02336 0.07486 -0.05646 150 16 H 1S 0.05937 -0.00610 0.00475 0.04879 -0.01373 151 2S 0.58223 0.42055 0.03124 0.40609 -0.12336 152 17 H 1S -0.02237 0.07649 -0.00150 -0.00874 -0.00923 153 2S -0.64029 1.00968 0.26439 -0.48668 -0.15404 154 18 H 1S -0.04923 -0.04329 -0.00667 -0.01730 0.00096 155 2S -0.68151 0.04492 -0.01008 -0.52691 0.76094 156 19 H 1S -0.00624 -0.00681 -0.01439 0.03778 0.04475 157 2S -0.32739 -0.22976 -0.51694 0.61469 0.24452 158 20 H 1S -0.01146 -0.01140 -0.04434 -0.02593 -0.04033 159 2S -0.37625 -0.21566 -0.65028 -0.02609 -0.37058 56 57 58 59 60 V V V V V Eigenvalues -- 0.01571 0.02189 0.03708 0.04385 0.04906 1 1 C 1S 0.00430 -0.04907 0.02944 0.02922 0.02173 2 2S -0.00392 0.07564 -0.01686 -0.05418 -0.02639 3 2PX -0.09636 0.06057 -0.21837 0.20959 0.02468 4 2PY 0.11278 -0.01379 -0.05276 0.20780 0.04912 5 2PZ 0.15668 -0.11677 -0.11233 -0.08853 0.05107 6 3S -0.16145 0.76536 -0.60798 -0.42965 -0.47095 7 3PX -0.36564 0.05606 -0.83070 0.88699 0.04216 8 3PY 0.38278 -0.25444 -0.20930 0.77733 0.16096 9 3PZ 0.55273 -0.53239 -0.28898 -0.22170 0.06154 10 4XX 0.00004 -0.00891 -0.00981 0.00346 -0.01200 11 4YY -0.00709 -0.00127 -0.00915 -0.00440 0.00808 12 4ZZ 0.00773 0.00430 0.02245 0.00745 0.00488 13 4XY -0.00622 0.01352 -0.00540 0.01186 -0.00744 14 4XZ -0.00918 -0.00038 0.00649 -0.00219 -0.01027 15 4YZ 0.00262 0.01594 -0.00716 -0.00612 0.00013 16 2 C 1S 0.00064 -0.00816 -0.02778 -0.00937 0.02478 17 2S 0.00276 -0.00558 0.04468 0.05543 -0.03641 18 2PX 0.00156 -0.08635 -0.16881 -0.11391 -0.07007 19 2PY 0.09014 0.22438 -0.05438 0.05372 -0.26302 20 2PZ 0.03350 0.03890 -0.12197 0.07146 0.10021 21 3S -0.14223 0.28680 0.45245 -0.14678 -0.32164 22 3PX 0.08816 -0.32160 -0.54461 -0.65569 -0.36061 23 3PY 0.27762 0.90731 -0.14580 -0.18175 -0.99759 24 3PZ -0.00675 0.13625 -0.58738 0.51157 0.23947 25 4XX 0.01762 -0.01006 0.00525 -0.00559 0.00577 26 4YY -0.01118 0.00931 0.01566 -0.00377 0.00084 27 4ZZ -0.00707 0.00069 -0.02269 0.00923 -0.00537 28 4XY -0.00549 -0.00811 0.00713 0.00274 0.00942 29 4XZ 0.01183 0.00986 -0.00905 -0.00717 0.00468 30 4YZ 0.00398 -0.01133 -0.00187 -0.01232 -0.00736 31 3 C 1S 0.02711 0.02168 -0.03315 -0.00588 -0.04936 32 2S -0.00911 -0.02932 0.04230 -0.02956 0.04628 33 2PX 0.04322 0.07185 -0.12654 -0.02158 -0.10664 34 2PY -0.08412 0.00142 -0.03232 -0.02062 -0.11588 35 2PZ 0.12427 -0.06176 -0.09324 0.00296 -0.00782 36 3S -0.56581 -0.48499 0.65600 0.51130 1.11518 37 3PX 0.19211 0.36695 -0.27952 -0.25734 -0.62613 38 3PY -0.37993 -0.07573 0.14393 -0.32025 -0.23953 39 3PZ 0.39078 -0.10859 -0.17908 -0.24152 -0.14765 40 4XX -0.00243 0.01933 0.00208 0.00187 -0.02123 41 4YY 0.01464 -0.01130 -0.00975 -0.00363 -0.00692 42 4ZZ -0.00619 -0.00985 0.00339 0.00374 0.01975 43 4XY -0.00198 -0.00086 -0.00518 -0.00048 -0.01375 44 4XZ -0.00458 -0.00127 0.00540 0.00977 -0.00140 45 4YZ -0.01325 -0.00223 0.01303 -0.00325 0.00172 46 4 C 1S -0.09791 0.00542 0.02161 -0.03908 -0.01691 47 2S 0.15849 -0.05858 -0.04082 0.07074 0.00994 48 2PX -0.00324 -0.00489 -0.00134 -0.05880 -0.05137 49 2PY 0.04859 0.02626 0.01347 0.08654 0.01319 50 2PZ 0.04391 0.01030 -0.15395 0.00902 -0.10702 51 3S 1.70421 0.21452 -0.40276 0.57758 0.48072 52 3PX 0.18959 -0.14338 -0.11546 0.03154 -0.35379 53 3PY 0.14975 -0.07189 0.17537 0.39740 0.15884 54 3PZ 0.28941 0.11773 -0.53553 -0.06058 -0.51860 55 4XX -0.01442 0.00549 -0.00208 -0.00665 -0.00666 56 4YY -0.00314 -0.00554 0.00081 -0.00094 0.01091 57 4ZZ 0.00392 -0.00255 0.00118 -0.00078 -0.00382 58 4XY -0.01011 0.00076 0.00425 -0.00170 0.00958 59 4XZ -0.00059 0.00992 -0.00736 -0.01158 -0.01071 60 4YZ 0.00723 -0.00152 0.00116 0.00017 0.00399 61 5 C 1S -0.01059 -0.03482 0.00325 0.02729 0.00494 62 2S 0.00665 0.06354 0.02584 -0.07277 0.01219 63 2PX -0.05532 0.11656 -0.09902 -0.04871 -0.05339 64 2PY -0.06961 -0.03758 0.07843 0.17313 0.09032 65 2PZ -0.18234 -0.11479 0.05142 -0.04279 -0.15350 66 3S 0.30912 0.45202 -0.38681 -0.16334 -0.16433 67 3PX -0.18569 0.13908 -0.26703 -0.15800 -0.30897 68 3PY -0.34652 0.01913 0.35181 0.18583 0.34880 69 3PZ -0.45805 -0.43213 0.21713 0.02763 -0.83935 70 4XX 0.00447 -0.00673 0.00603 0.00603 -0.00267 71 4YY -0.00405 -0.00612 -0.00221 -0.00081 -0.00122 72 4ZZ -0.00338 0.00569 -0.00436 -0.00317 0.00502 73 4XY -0.00451 0.00056 -0.00103 0.00325 0.00541 74 4XZ 0.01905 -0.00230 0.00539 0.00772 0.00222 75 4YZ 0.00665 -0.00234 0.00825 0.00187 -0.01490 76 6 C 1S 0.03432 0.07164 0.01053 -0.01878 0.01849 77 2S -0.03012 -0.11272 -0.02884 0.03728 -0.01909 78 2PX -0.01480 0.08726 0.04621 -0.02977 0.14505 79 2PY -0.01949 0.04026 -0.07722 0.07999 -0.01626 80 2PZ -0.10688 -0.00617 -0.20469 -0.13639 0.21408 81 3S -0.65045 -0.95525 -0.14155 0.17601 -0.47730 82 3PX -0.10125 0.31139 0.44436 -0.37941 0.49748 83 3PY -0.05738 0.15732 -0.28314 0.22456 -0.04219 84 3PZ -0.40552 0.20151 -0.63759 -0.47398 0.76178 85 4XX -0.00281 0.00648 -0.01225 -0.00269 -0.00264 86 4YY 0.00226 0.00308 0.01303 0.00388 -0.00108 87 4ZZ 0.00605 0.00554 -0.00058 -0.00660 0.00816 88 4XY 0.00033 -0.00861 0.01059 -0.01708 0.00096 89 4XZ -0.01538 0.00529 -0.01168 -0.00538 -0.00278 90 4YZ -0.01690 -0.00095 0.00936 0.00109 -0.00636 91 7 H 1S -0.04858 0.03890 -0.06680 -0.06569 0.03116 92 2S -0.31017 0.72703 -0.56963 -0.81701 1.21078 93 8 H 1S 0.02239 0.03407 0.05659 0.03120 -0.00114 94 2S 0.52325 0.55156 1.03875 0.04208 -0.09675 95 9 H 1S -0.07231 -0.00629 -0.01692 -0.00311 -0.04957 96 2S -0.70811 -0.76319 0.42175 0.25858 -0.58203 97 10 H 1S 0.00718 -0.03625 -0.01950 -0.02184 -0.03252 98 2S 0.21543 -0.10484 -0.41667 -0.36406 -0.46108 99 11 C 1S 0.06981 0.01606 -0.01609 0.02261 0.02389 100 2S -0.07542 -0.01301 0.02261 -0.01869 -0.02131 101 2PX -0.08027 0.03361 -0.00399 0.12335 -0.03471 102 2PY 0.12706 -0.08780 -0.06130 -0.01576 -0.11852 103 2PZ 0.06518 -0.00226 0.14533 0.03467 0.01432 104 3S -1.21424 -0.29321 0.24491 -0.47659 -0.49667 105 3PX -0.05634 0.16210 0.01569 0.51997 0.04292 106 3PY 0.65277 -0.22430 -0.35891 0.05113 -0.33495 107 3PZ 0.16887 0.02766 0.60955 0.21854 0.27683 108 4XX 0.00727 -0.00186 -0.00692 0.00519 0.00255 109 4YY 0.00810 0.00180 -0.00598 -0.00139 -0.01045 110 4ZZ -0.00334 0.00332 0.01145 -0.00085 0.00992 111 4XY 0.01588 0.00034 -0.00051 0.00932 0.00340 112 4XZ 0.00365 -0.00449 -0.00269 -0.00281 0.00039 113 4YZ -0.00269 -0.00428 0.00360 0.00868 0.00680 114 12 H 1S 0.02516 -0.02313 -0.02946 -0.02493 0.01595 115 2S 0.63871 -0.14930 -0.59143 -0.43990 0.02705 116 13 H 1S 0.02758 0.03807 0.03471 -0.00872 0.01840 117 2S 0.38792 0.25404 0.66540 0.15436 0.56478 118 14 H 1S -0.05662 0.01595 -0.00094 0.01790 0.01375 119 2S -0.29683 0.39030 -0.20530 0.37795 0.29712 120 15 Br 1S 0.00289 -0.00555 0.00018 0.00082 -0.00488 121 2S -0.02292 0.04293 -0.00177 -0.00649 0.04029 122 3S 0.03481 -0.06349 0.00320 0.00989 -0.06399 123 4S 0.03859 -0.07461 0.00229 0.01064 -0.06278 124 5S -0.23269 0.49489 -0.01739 -0.03976 0.50239 125 6S 0.41904 -0.92681 0.03839 0.03738 -0.92815 126 7PX 0.00336 -0.01054 0.00143 0.00160 0.00053 127 7PY 0.01033 -0.00237 -0.00133 -0.00231 -0.00261 128 7PZ -0.00248 -0.01486 0.00571 0.00549 0.00200 129 8PX -0.01064 0.03327 -0.00444 -0.00506 -0.00130 130 8PY -0.03272 0.00738 0.00425 0.00734 0.00832 131 8PZ 0.00792 0.04678 -0.01810 -0.01731 -0.00638 132 9PX 0.02844 -0.08458 0.00732 0.01064 -0.01745 133 9PY 0.08931 -0.01234 -0.01304 -0.02047 -0.02606 134 9PZ -0.02396 -0.11054 0.04908 0.04460 0.01955 135 10PX -0.03184 0.04919 0.02640 0.04856 0.10779 136 10PY -0.04913 -0.03781 0.01926 0.01891 0.05212 137 10PZ 0.02639 -0.07790 -0.00244 -0.04127 0.01591 138 11XX -0.01377 0.04819 -0.00549 -0.01115 0.00462 139 11YY -0.02393 0.02861 0.00079 0.00004 0.03831 140 11ZZ -0.01266 0.01395 -0.00023 -0.00299 0.04997 141 11XY -0.00557 0.00779 0.00603 0.00472 0.00118 142 11XZ -0.00823 0.01928 0.00501 -0.00636 0.01432 143 11YZ -0.00119 -0.00983 0.01145 0.00958 0.00644 144 12XX -0.09609 0.11925 -0.00163 -0.00105 0.30557 145 12YY -0.07929 0.20549 -0.01407 -0.03384 0.19161 146 12ZZ -0.11120 0.24752 -0.01046 -0.02884 0.14542 147 12XY 0.02540 -0.02634 -0.02602 -0.02133 -0.00526 148 12XZ 0.02775 -0.06620 -0.02102 0.04132 -0.05512 149 12YZ 0.00745 0.03214 -0.04422 -0.03756 -0.01354 150 16 H 1S -0.04322 -0.00162 0.05256 0.04261 0.02896 151 2S -0.32474 0.14051 0.27781 0.21809 0.14070 152 17 H 1S -0.03008 -0.05615 -0.03188 -0.03520 -0.04451 153 2S -0.17127 -0.73924 -0.09930 -0.77441 -0.02632 154 18 H 1S -0.00801 0.09630 0.03727 -0.00451 -0.02847 155 2S 0.27957 1.03818 0.11439 0.05906 -0.88798 156 19 H 1S 0.06783 -0.01046 0.00416 -0.01152 0.05148 157 2S 1.00625 -0.85403 0.29685 -0.15674 0.37756 158 20 H 1S -0.02699 0.00279 -0.07607 0.08126 -0.04085 159 2S -0.19035 -0.16474 -0.77441 1.57876 0.20193 61 62 63 64 65 V V V V V Eigenvalues -- 0.07785 0.08954 0.09507 0.12451 0.13865 1 1 C 1S 0.08288 0.06019 0.02574 0.03727 -0.03029 2 2S -0.05660 -0.04633 -0.01259 0.01466 -0.01657 3 2PX 0.08905 -0.09791 0.15660 0.04518 -0.09716 4 2PY -0.21070 0.04287 -0.10713 -0.04145 -0.04037 5 2PZ 0.07354 -0.22168 -0.10736 -0.12166 -0.11210 6 3S -1.62009 -1.19998 -0.68085 -1.12311 0.91960 7 3PX 0.13686 -0.51708 0.61892 -0.17140 -0.02357 8 3PY -1.21218 -0.08817 -0.46844 -0.55035 0.35631 9 3PZ 0.21719 -1.08443 -0.48864 -0.53805 -0.51180 10 4XX -0.01398 0.00486 -0.00031 -0.00196 -0.00178 11 4YY 0.02410 -0.00080 -0.00160 0.00858 -0.00379 12 4ZZ 0.00689 0.00495 0.00551 -0.00050 0.00089 13 4XY -0.00499 -0.00502 -0.01921 0.00272 0.00998 14 4XZ 0.00340 0.01609 0.00834 0.00494 -0.00074 15 4YZ -0.00746 0.01264 -0.00222 -0.00124 -0.01195 16 2 C 1S -0.02164 -0.05974 0.02034 -0.05167 0.02006 17 2S 0.03160 0.04145 -0.01191 -0.00864 -0.00432 18 2PX -0.01405 -0.04353 -0.15781 -0.02153 -0.16979 19 2PY 0.02644 0.00612 0.02344 -0.04888 -0.07537 20 2PZ 0.02587 -0.22571 -0.06065 0.00230 0.01552 21 3S 0.21849 1.28463 -0.51361 1.49536 -0.68531 22 3PX -0.35432 -0.26509 -0.81971 0.03680 -0.69829 23 3PY 0.28139 0.12151 0.03201 0.39448 -0.64615 24 3PZ 0.01499 -1.12890 -0.22874 -0.69036 0.05519 25 4XX 0.00115 -0.00597 -0.00085 0.00024 0.00528 26 4YY 0.00105 0.01009 0.00368 -0.00075 -0.00278 27 4ZZ -0.00377 -0.01369 0.00153 -0.00456 -0.00270 28 4XY 0.00734 -0.01359 0.01425 -0.00989 0.00973 29 4XZ 0.00383 -0.02011 -0.00146 -0.00526 -0.01818 30 4YZ 0.01241 -0.00321 0.01270 0.00664 -0.00113 31 3 C 1S 0.04765 0.01059 -0.01978 0.04433 -0.03810 32 2S -0.03481 -0.04320 0.03434 -0.03220 0.03213 33 2PX -0.05828 0.08013 -0.05320 0.06381 -0.15875 34 2PY -0.13160 0.00726 -0.13732 0.00549 0.01547 35 2PZ -0.08892 0.01613 0.16952 0.13042 -0.03368 36 3S -1.14626 0.10922 0.41127 -1.24038 0.81269 37 3PX -0.27639 0.30625 -0.20917 0.80892 -0.98033 38 3PY -0.73785 0.27526 -0.65863 -0.16752 -0.48792 39 3PZ -0.10600 0.09325 0.46169 1.00160 -0.37733 40 4XX 0.00592 0.00774 0.00055 0.00560 -0.00954 41 4YY 0.00697 -0.00503 -0.00903 0.01327 0.01220 42 4ZZ -0.00785 -0.00711 0.00921 -0.01465 -0.00616 43 4XY -0.00088 -0.00293 -0.00663 -0.01923 -0.01029 44 4XZ -0.01010 0.01547 0.00361 0.01782 0.00547 45 4YZ -0.01484 0.02159 -0.00699 -0.01058 0.01641 46 4 C 1S -0.05327 -0.05748 -0.01173 -0.03204 0.01370 47 2S 0.04911 0.05518 -0.00510 0.01990 -0.01911 48 2PX 0.13578 -0.02914 0.08142 -0.22050 0.19932 49 2PY 0.02628 0.18298 -0.09319 -0.23248 0.20470 50 2PZ 0.17527 -0.10376 0.01421 -0.01336 0.18928 51 3S 1.26358 1.33923 0.50973 0.67985 -0.11999 52 3PX 0.62091 -0.22872 0.30949 -1.32488 1.09499 53 3PY -0.00535 0.63266 -0.34018 -1.27786 1.02046 54 3PZ 0.81888 -0.42543 0.14855 -0.23850 0.74745 55 4XX 0.00797 -0.00169 0.01190 -0.00209 -0.01676 56 4YY -0.00297 -0.00490 0.00654 -0.01891 -0.00316 57 4ZZ -0.01212 0.00137 -0.01834 0.00822 0.01850 58 4XY -0.00776 0.00639 0.00864 0.00697 0.01658 59 4XZ -0.00313 -0.00512 -0.00441 -0.01447 -0.00371 60 4YZ -0.00352 0.00846 0.02208 -0.00526 -0.00354 61 5 C 1S 0.01839 0.04816 -0.05966 0.04675 -0.04308 62 2S -0.02907 -0.02520 0.05438 -0.01148 -0.00631 63 2PX 0.11322 -0.02572 -0.27614 0.00362 0.08883 64 2PY 0.00772 -0.18807 -0.07948 0.07688 0.00642 65 2PZ -0.03043 -0.11307 0.07047 -0.18106 -0.00789 66 3S -0.11260 -1.13940 1.27894 -1.18609 1.22194 67 3PX 0.48675 -0.33549 -0.88665 0.05490 0.67660 68 3PY 0.30385 -0.61877 -0.34216 0.85119 -0.63040 69 3PZ 0.11404 -0.67023 0.35858 -1.01796 0.41318 70 4XX -0.01804 0.01252 -0.02119 0.00182 0.00571 71 4YY 0.01175 -0.01653 0.00495 0.00315 0.00841 72 4ZZ 0.00668 0.00971 0.00783 0.00458 -0.02030 73 4XY 0.01693 -0.00412 -0.02111 0.00016 -0.00244 74 4XZ -0.00739 0.00335 -0.00369 0.00807 -0.01773 75 4YZ 0.00231 -0.00509 -0.00045 -0.01784 0.00411 76 6 C 1S -0.08710 -0.02172 0.03124 -0.03955 0.02845 77 2S 0.06984 0.01510 -0.03933 -0.00783 0.01271 78 2PX 0.15062 -0.09961 -0.18587 0.09117 0.06259 79 2PY -0.19286 0.08078 -0.22461 -0.01758 0.07462 80 2PZ 0.00808 0.12518 0.07754 -0.00471 0.09994 81 3S 1.72251 0.38445 -0.47103 1.15038 -0.89785 82 3PX 0.79656 -0.27049 -0.83484 0.78070 -0.26215 83 3PY -0.91545 0.32576 -1.05228 -0.03585 0.55210 84 3PZ 0.18055 0.75081 0.38786 0.28764 0.18363 85 4XX -0.00156 -0.00509 0.01572 -0.00794 0.00525 86 4YY -0.02535 0.00933 0.00124 -0.00155 0.00631 87 4ZZ 0.01357 -0.00664 -0.01122 0.00582 -0.00917 88 4XY 0.00152 0.00389 0.01818 -0.00388 -0.00425 89 4XZ 0.00071 -0.00462 -0.00221 -0.00073 -0.00182 90 4YZ 0.01400 0.00074 0.00874 0.00086 0.01409 91 7 H 1S 0.04572 -0.05997 -0.02202 0.00040 0.00904 92 2S 0.00749 0.14984 -0.02282 0.12214 0.51934 93 8 H 1S 0.04990 -0.04449 -0.01084 0.03473 0.01187 94 2S 0.26951 -1.02834 -0.17061 0.06708 -0.21229 95 9 H 1S 0.02720 0.00893 0.04513 -0.06701 -0.02403 96 2S -0.02410 -0.25503 0.34958 -0.50058 -0.41420 97 10 H 1S 0.04822 -0.00602 0.04191 0.00043 0.04863 98 2S 0.17909 0.97325 -0.29172 -0.32638 0.27644 99 11 C 1S 0.01884 0.02446 0.01975 -0.03488 0.02505 100 2S 0.00629 0.00322 0.00671 -0.04023 0.02334 101 2PX 0.13216 0.10161 -0.21883 -0.08649 0.02234 102 2PY 0.09214 0.02385 -0.04246 0.07173 0.07655 103 2PZ 0.01194 0.01482 -0.02398 0.07792 0.04986 104 3S -0.47638 -0.53744 -0.57073 1.34431 -0.93766 105 3PX 0.41385 0.51699 -0.47975 -0.37183 0.56286 106 3PY 0.75032 0.37797 0.15026 -0.80695 0.93309 107 3PZ -0.08829 0.32306 -0.07991 -0.32206 0.15533 108 4XX 0.00002 0.00512 0.00106 0.00128 -0.00030 109 4YY 0.01296 0.00279 0.00583 -0.00782 0.01981 110 4ZZ -0.00895 -0.00122 -0.00218 -0.00218 -0.00992 111 4XY 0.01158 0.01644 -0.00388 -0.01758 0.01157 112 4XZ 0.00394 0.00741 -0.00568 -0.01127 -0.00289 113 4YZ 0.00199 0.00437 -0.00011 0.00315 0.01141 114 12 H 1S -0.02311 -0.00302 0.02237 -0.00025 -0.06794 115 2S -0.13799 -0.31731 0.81980 -0.00380 -0.14257 116 13 H 1S -0.03140 -0.01695 0.02322 -0.01859 -0.06656 117 2S -0.39643 0.03964 0.30944 -0.03581 -0.18042 118 14 H 1S -0.03894 -0.05129 0.00621 0.08539 -0.01973 119 2S 0.00445 0.08596 -0.23477 -0.12910 -0.14752 120 15 Br 1S -0.00355 -0.00476 0.00043 0.01157 0.01385 121 2S 0.02809 0.03950 -0.00334 -0.09612 -0.11436 122 3S -0.04282 -0.06299 0.00490 0.15384 0.18203 123 4S -0.04649 -0.06163 0.00618 0.14881 0.17862 124 5S 0.37449 0.52233 0.00964 -1.34693 -1.56869 125 6S -0.70689 -0.98580 -0.04536 2.62271 3.02236 126 7PX -0.00212 0.00499 -0.00454 -0.01757 -0.01261 127 7PY 0.00423 0.00274 -0.00509 0.00015 0.00441 128 7PZ -0.00747 -0.00352 -0.00356 -0.00915 0.00617 129 8PX 0.00675 -0.01571 0.01452 0.05545 0.03993 130 8PY -0.01362 -0.00876 0.01603 -0.00021 -0.01359 131 8PZ 0.02357 0.01114 0.01139 0.02944 -0.01930 132 9PX -0.02079 0.03491 -0.04625 -0.13421 -0.10291 133 9PY 0.04818 0.02920 -0.03783 -0.01410 0.01707 134 9PZ -0.05901 -0.02763 -0.03428 -0.10128 0.03922 135 10PX 0.02977 0.00894 0.05919 -0.09234 -0.03144 136 10PY -0.07870 -0.03693 -0.03134 0.09644 0.12196 137 10PZ 0.00959 -0.01215 0.02864 0.16468 0.07549 138 11XX 0.03752 0.02926 0.00109 -0.03358 -0.10218 139 11YY 0.00948 0.03343 -0.01345 -0.10570 -0.07743 140 11ZZ 0.01417 0.02895 0.00515 -0.08390 -0.08367 141 11XY 0.01027 0.00484 0.01659 -0.02397 -0.02920 142 11XZ 0.00800 0.01117 -0.00008 -0.02072 -0.01775 143 11YZ -0.00295 0.00977 0.01263 0.02345 0.04065 144 12XX 0.07725 0.22995 -0.01239 -0.72935 -0.58990 145 12YY 0.18228 0.20637 0.03960 -0.42274 -0.70464 146 12ZZ 0.18915 0.22119 -0.02420 -0.53016 -0.66240 147 12XY -0.04042 -0.01506 -0.06367 0.10022 0.10195 148 12XZ -0.03347 -0.04704 0.00259 0.05927 0.07675 149 12YZ 0.01385 -0.04448 -0.04910 -0.08968 -0.16948 150 16 H 1S 0.01488 0.07951 0.00120 0.00056 -0.01154 151 2S 0.82941 -0.10199 -0.46874 -0.73910 0.45236 152 17 H 1S -0.02487 0.06982 0.00413 0.05280 0.02124 153 2S -0.39331 0.36965 -0.15646 -0.04484 -0.15268 154 18 H 1S -0.06581 0.04729 -0.03201 -0.03047 -0.04134 155 2S 0.01408 0.11320 0.48151 -0.17966 -0.08506 156 19 H 1S -0.01224 -0.00495 -0.01536 -0.04681 -0.05476 157 2S 0.04534 -0.12164 -0.77461 -0.37554 -0.49190 158 20 H 1S -0.02765 -0.01950 -0.08574 0.01689 0.01136 159 2S 0.00980 0.12049 0.37501 0.18624 -0.26060 66 67 68 69 70 V V V V V Eigenvalues -- 0.17378 0.22954 0.24467 0.24729 0.26486 1 1 C 1S -0.00662 -0.00853 0.00374 0.00339 -0.00885 2 2S -0.01051 0.07188 0.00139 -0.00928 -0.04603 3 2PX 0.06080 0.10223 -0.02231 0.05096 -0.15023 4 2PY -0.14473 0.11304 0.02083 -0.05335 -0.09424 5 2PZ 0.07277 -0.05772 -0.02383 0.05580 -0.11408 6 3S 0.26803 0.07242 -0.05427 -0.06741 0.28985 7 3PX 0.66254 -0.00695 -0.12160 -0.04033 0.28411 8 3PY -0.69153 0.25602 0.04547 -0.00501 -0.05302 9 3PZ 0.65269 0.05094 -0.23905 0.01521 -0.03339 10 4XX 0.00885 -0.00101 -0.00398 0.00280 -0.00865 11 4YY 0.01757 -0.00073 0.00129 -0.00328 0.01195 12 4ZZ -0.02758 0.02068 0.00819 -0.00002 -0.01766 13 4XY -0.00783 -0.01484 0.00680 -0.00558 0.01083 14 4XZ -0.00056 -0.00729 0.00419 -0.00314 -0.00498 15 4YZ -0.00539 -0.00280 0.00253 0.00273 -0.01660 16 2 C 1S 0.00084 0.03527 0.00916 0.00453 0.01701 17 2S -0.01352 0.03335 0.03905 0.03217 -0.02424 18 2PX 0.11432 0.09786 0.10275 0.13328 0.08736 19 2PY 0.08261 -0.04931 -0.05407 -0.04660 0.10039 20 2PZ 0.18234 -0.11446 -0.14670 -0.07820 0.00856 21 3S 0.20945 -0.70295 -0.07455 0.05302 -0.21481 22 3PX 0.73843 -0.52037 -0.35902 -0.05165 -0.35368 23 3PY 0.39501 -0.52279 -0.05562 0.16691 -0.09746 24 3PZ 0.73557 0.26642 -0.07362 0.06254 0.04260 25 4XX -0.02411 0.01377 0.01037 0.00101 0.01353 26 4YY 0.01361 0.01457 0.01968 0.01367 0.00328 27 4ZZ 0.01037 -0.00651 -0.00736 0.00405 -0.01834 28 4XY 0.00353 0.03637 0.01201 0.00449 0.02273 29 4XZ -0.00815 0.01165 0.01490 0.00866 -0.02453 30 4YZ 0.01111 -0.01254 -0.00823 -0.00610 -0.00139 31 3 C 1S -0.02402 -0.03078 0.00577 -0.00933 -0.00904 32 2S -0.04803 0.04959 -0.08630 0.04961 0.06530 33 2PX 0.06088 -0.31414 -0.03064 -0.13325 -0.05301 34 2PY 0.13990 -0.14814 -0.27748 0.15054 -0.23103 35 2PZ -0.12534 -0.06386 0.15067 -0.08687 0.15832 36 3S 0.95470 0.77658 0.04440 0.13941 0.29326 37 3PX 0.39946 -0.24340 0.08036 0.44093 0.18205 38 3PY 1.53109 -0.17329 -0.07993 -0.00039 0.13436 39 3PZ -0.90175 -0.36164 0.14792 0.08585 -0.25250 40 4XX 0.01742 0.03913 0.01322 0.02281 0.00733 41 4YY -0.02414 0.00440 -0.02484 0.01167 0.00604 42 4ZZ -0.00041 -0.03663 0.01329 -0.03738 -0.00244 43 4XY 0.00791 0.00824 0.00976 -0.01266 0.03447 44 4XZ -0.01759 -0.02008 -0.02031 0.01792 0.04805 45 4YZ 0.01795 -0.01593 -0.00301 -0.01770 -0.01565 46 4 C 1S 0.00176 0.00067 -0.00563 -0.00065 -0.01991 47 2S 0.00539 0.01262 -0.14072 0.07482 0.20676 48 2PX -0.10048 -0.09640 -0.02641 0.06126 0.03402 49 2PY 0.29656 0.00457 0.05186 -0.01900 0.00513 50 2PZ -0.28505 -0.07843 0.07403 0.02492 -0.03569 51 3S -0.19081 -0.08431 0.08855 0.02607 -0.20190 52 3PX -0.66997 0.21371 -0.00210 -0.28016 -0.24705 53 3PY 1.44150 0.30185 -0.60330 0.09776 0.13517 54 3PZ -1.42769 0.04983 0.22535 -0.29259 0.01229 55 4XX 0.00112 0.03258 -0.00198 -0.02188 0.01883 56 4YY 0.00258 -0.03148 -0.00435 0.00888 -0.00971 57 4ZZ -0.00228 -0.00118 -0.02377 0.02012 0.00575 58 4XY -0.00358 -0.00736 -0.03359 0.04016 0.02022 59 4XZ -0.00015 0.00951 -0.01745 0.00168 0.02291 60 4YZ 0.00231 -0.01441 0.04302 -0.02192 0.01584 61 5 C 1S 0.01896 0.00334 -0.00366 -0.01106 0.01712 62 2S 0.00547 0.09738 -0.05263 0.04170 -0.07892 63 2PX -0.15479 0.12325 0.03261 -0.12042 0.09818 64 2PY -0.04483 -0.17493 0.09269 0.05737 0.17712 65 2PZ -0.04961 0.05422 -0.11124 -0.02837 0.03895 66 3S -0.65098 -0.20532 0.14536 -0.05128 -0.14703 67 3PX -1.27840 -0.16201 0.32961 0.01261 -0.11927 68 3PY -0.54819 -0.08532 0.14873 -0.11535 -0.09204 69 3PZ -0.61683 -0.01306 0.07580 -0.20504 -0.20315 70 4XX -0.00399 0.01514 -0.01155 0.00865 -0.00822 71 4YY 0.00651 -0.00952 -0.00707 0.01442 0.00330 72 4ZZ 0.00313 0.02027 0.00261 -0.02576 -0.00428 73 4XY -0.00139 -0.00236 -0.00028 -0.00281 -0.01522 74 4XZ 0.02248 0.01097 -0.00794 0.00405 0.01064 75 4YZ 0.00184 0.00126 0.00326 -0.00240 -0.01221 76 6 C 1S -0.00184 0.00742 -0.00648 0.00121 -0.01241 77 2S 0.02135 -0.02404 0.00801 -0.00179 0.04590 78 2PX -0.00858 -0.04950 -0.01896 0.01169 -0.00511 79 2PY -0.23716 0.00716 0.06403 0.01525 -0.06242 80 2PZ 0.07166 0.03137 -0.01373 0.01682 0.05411 81 3S -0.14893 -0.15308 0.16109 -0.02810 -0.01307 82 3PX -0.29472 -0.07679 0.13825 -0.03076 0.10757 83 3PY -0.96429 0.18092 0.23944 -0.10507 0.11594 84 3PZ 0.35295 0.01346 -0.00734 0.08898 0.01779 85 4XX 0.00482 0.00011 -0.00718 0.00304 -0.01653 86 4YY -0.01025 0.00796 0.00135 -0.00707 0.00071 87 4ZZ 0.00661 -0.01343 0.00828 0.00151 0.01066 88 4XY 0.00313 -0.00564 -0.00541 0.01087 -0.01971 89 4XZ -0.01121 -0.00712 0.00872 -0.01010 -0.00066 90 4YZ -0.01272 -0.00773 0.00325 -0.00419 0.01009 91 7 H 1S -0.01997 -0.03909 0.03306 -0.00406 0.01296 92 2S 0.11456 0.05140 -0.01155 0.07360 0.05739 93 8 H 1S 0.01452 -0.01348 -0.01287 0.01018 0.05313 94 2S 0.07026 -0.15856 -0.08192 -0.02551 -0.04421 95 9 H 1S -0.05945 0.03021 0.02111 -0.12049 -0.02214 96 2S 0.00692 0.02230 -0.14544 -0.14163 0.01430 97 10 H 1S 0.02507 -0.04384 -0.00328 0.06383 0.05254 98 2S 0.24888 0.28752 -0.11124 -0.07132 -0.04130 99 11 C 1S 0.00599 -0.00878 -0.00016 0.00715 0.00598 100 2S -0.00097 -0.03820 0.00892 0.05533 -0.01787 101 2PX 0.04880 -0.06308 0.11945 0.03804 -0.07340 102 2PY 0.03607 0.16859 -0.06331 -0.15733 0.02534 103 2PZ 0.03389 0.10313 -0.10974 -0.06634 -0.00374 104 3S -0.16246 0.06136 0.15377 -0.13188 0.05182 105 3PX 0.56963 0.18705 -0.31707 -0.01707 0.25263 106 3PY -0.10813 -0.09119 -0.04217 0.08283 -0.03614 107 3PZ 0.69169 0.01487 -0.06023 0.12139 0.07147 108 4XX 0.00009 -0.01140 0.00721 0.00127 -0.01407 109 4YY -0.00346 0.00275 -0.00044 0.00679 0.02759 110 4ZZ 0.00694 -0.00687 0.00472 0.01085 -0.01120 111 4XY 0.01336 -0.01219 0.01417 0.00434 0.00888 112 4XZ -0.00037 -0.01303 0.00126 0.00976 -0.02226 113 4YZ 0.01214 0.00454 -0.02595 0.00408 0.00559 114 12 H 1S -0.05782 -0.08819 0.03646 0.04382 -0.13911 115 2S -0.68683 -0.14089 0.13012 -0.01617 -0.05967 116 13 H 1S 0.00488 -0.00656 0.10210 -0.01238 0.03771 117 2S 0.34506 -0.00777 -0.09826 0.08684 0.01682 118 14 H 1S -0.01592 0.06118 -0.09166 -0.00698 0.05227 119 2S 0.02932 -0.14279 0.11072 0.09125 0.01658 120 15 Br 1S 0.00895 0.00049 0.00502 -0.00261 -0.00253 121 2S -0.07238 -0.00680 -0.04237 0.01823 0.02143 122 3S 0.11268 0.01505 0.06794 -0.02305 -0.03359 123 4S 0.11837 0.00401 0.06855 -0.04068 -0.03849 124 5S -0.90520 -0.03124 -0.38078 0.13094 0.09788 125 6S 1.64223 0.01925 0.62136 -0.20343 -0.16103 126 7PX -0.01465 -0.01143 -0.03314 0.01919 0.02723 127 7PY 0.00496 -0.00351 0.04019 -0.01713 -0.02460 128 7PZ 0.01774 0.01121 0.01318 -0.00273 -0.02625 129 8PX 0.04680 0.03612 0.10656 -0.06202 -0.08798 130 8PY -0.01591 0.01098 -0.12938 0.05532 0.07921 131 8PZ -0.05672 -0.03624 -0.04231 0.00892 0.08474 132 9PX -0.14013 -0.09618 -0.35588 0.21747 0.30942 133 9PY 0.05160 -0.02131 0.43700 -0.19369 -0.26837 134 9PZ 0.17401 0.13127 0.14000 -0.03303 -0.29291 135 10PX 0.11275 0.11105 0.41322 -0.21045 -0.31465 136 10PY -0.04031 -0.03937 -0.50507 0.22241 0.28976 137 10PZ -0.18198 -0.23329 -0.17322 -0.02698 0.25337 138 11XX -0.06505 0.12912 -0.06369 0.07221 -0.02481 139 11YY -0.02871 -0.07789 0.00208 0.10262 0.05006 140 11ZZ -0.06867 -0.07480 -0.03866 -0.14217 0.02611 141 11XY 0.00332 -0.01550 0.12410 0.03397 -0.05525 142 11XZ 0.00374 0.01557 -0.04618 -0.07359 -0.10183 143 11YZ -0.02848 -0.07495 -0.06157 0.06620 -0.09391 144 12XX -0.32228 -0.67609 -0.03078 -0.25499 0.22533 145 12YY -0.46075 0.29272 -0.33296 -0.38443 -0.10512 146 12ZZ -0.32021 0.26294 -0.13565 0.70925 -0.02311 147 12XY -0.01305 0.07605 -0.54579 -0.16085 0.24929 148 12XZ -0.00557 -0.04522 0.22541 0.35031 0.48261 149 12YZ 0.11433 0.33633 0.27036 -0.30472 0.43234 150 16 H 1S -0.01358 -0.11885 -0.02192 -0.09864 0.08419 151 2S 0.14343 0.39157 -0.18042 -0.12578 -0.17996 152 17 H 1S 0.01746 -0.10899 -0.08454 -0.03040 0.03894 153 2S -0.29208 0.16369 0.16590 0.09344 -0.01330 154 18 H 1S 0.01698 -0.02704 0.05548 0.03396 -0.01252 155 2S -0.03099 -0.10523 0.03511 0.00645 0.20302 156 19 H 1S -0.04125 0.09038 -0.00164 0.04642 -0.09427 157 2S -0.29804 0.06290 -0.00534 0.04407 -0.25130 158 20 H 1S 0.02477 -0.08549 -0.01323 -0.02354 0.05119 159 2S -0.05589 0.15593 -0.03874 -0.01443 -0.11409 71 72 73 74 75 V V V V V Eigenvalues -- 0.29559 0.30760 0.31691 0.33437 0.34043 1 1 C 1S 0.01138 0.00058 -0.00090 -0.00039 0.00383 2 2S 0.02902 0.01153 0.02897 0.07222 -0.01947 3 2PX 0.05049 0.00574 -0.05003 0.09333 -0.07831 4 2PY 0.03623 0.06492 0.08561 0.19299 0.07560 5 2PZ 0.05407 0.00055 -0.08873 -0.01683 -0.06186 6 3S -0.46689 -0.02551 -0.11447 -0.34272 0.02770 7 3PX -0.22327 -0.06652 0.04333 -0.16111 -0.04058 8 3PY -0.16901 -0.02889 -0.13053 -0.13559 -0.03370 9 3PZ -0.29232 -0.25114 -0.09926 0.14156 0.19940 10 4XX -0.00641 -0.00139 -0.00414 -0.01438 -0.01380 11 4YY -0.00681 0.01227 0.01339 0.01219 0.02986 12 4ZZ 0.01600 -0.00538 -0.00594 0.00666 -0.01585 13 4XY 0.00395 0.00482 -0.00142 -0.03192 -0.00020 14 4XZ 0.01027 -0.01127 0.00766 -0.01920 -0.01936 15 4YZ 0.01360 -0.00493 -0.02856 0.01160 -0.00572 16 2 C 1S -0.01040 0.00249 -0.00895 0.00201 -0.00013 17 2S -0.05232 -0.11425 -0.08437 -0.06706 0.08066 18 2PX -0.06148 -0.14098 -0.21337 0.01354 0.26517 19 2PY -0.16342 -0.13453 -0.07585 -0.11448 0.25668 20 2PZ -0.08497 0.13858 0.11420 0.14532 0.07422 21 3S 0.32054 0.38856 0.41482 0.29745 -0.15482 22 3PX -0.01947 0.00896 0.23071 0.11336 -0.22367 23 3PY 0.33707 0.01952 0.05583 0.08753 -0.34514 24 3PZ -0.22728 -0.29937 -0.40239 -0.23349 -0.05953 25 4XX -0.02354 0.00233 0.00068 0.00652 0.01425 26 4YY 0.01708 0.00146 -0.00906 0.00991 0.00354 27 4ZZ -0.00661 -0.01085 -0.00336 -0.01795 -0.01415 28 4XY -0.01959 -0.00539 0.00982 0.00159 0.01208 29 4XZ 0.03854 0.00137 -0.02188 0.01214 -0.01121 30 4YZ -0.00465 -0.00210 0.02583 -0.00474 0.00051 31 3 C 1S 0.03055 0.01051 0.00133 -0.01936 0.00613 32 2S -0.19098 -0.08218 0.02881 0.19272 -0.20895 33 2PX -0.02480 0.20659 -0.11791 0.00085 -0.05680 34 2PY 0.04596 -0.39952 0.03374 0.01555 -0.18854 35 2PZ 0.15429 -0.18469 -0.01313 -0.14395 0.20285 36 3S -0.75128 0.00515 -0.77311 -0.58491 1.27309 37 3PX 0.07276 -0.46730 0.07528 -0.05413 0.26620 38 3PY -0.61411 0.61817 -0.09674 0.14134 0.60952 39 3PZ 0.38860 0.63804 0.71132 0.39150 -0.67537 40 4XX -0.00220 -0.01309 -0.01121 0.00684 -0.00408 41 4YY -0.03686 0.00656 -0.00986 0.01352 0.04113 42 4ZZ 0.00511 -0.00721 -0.00574 -0.02315 -0.03261 43 4XY -0.03657 -0.02134 -0.03178 -0.00019 0.04521 44 4XZ -0.03872 -0.02293 -0.01622 -0.02195 -0.00080 45 4YZ 0.00858 0.00744 0.01976 0.01522 0.01112 46 4 C 1S -0.01893 -0.00077 0.00175 0.01721 -0.00470 47 2S 0.05354 -0.07875 -0.03743 -0.14308 0.03892 48 2PX 0.20639 0.29238 -0.00381 0.17939 -0.03969 49 2PY -0.07995 -0.14053 -0.03909 0.11671 -0.07803 50 2PZ -0.10674 -0.19464 -0.16703 -0.13055 0.13141 51 3S 0.86901 -0.50424 0.91410 0.52200 -0.30926 52 3PX -0.15089 -0.43145 0.34062 -0.33788 -0.20095 53 3PY -0.73726 0.57433 -0.73863 -0.29534 0.56159 54 3PZ 0.59640 0.09676 0.10701 -0.15431 -0.74338 55 4XX 0.01945 -0.01151 0.00375 0.01144 0.01901 56 4YY 0.00572 -0.03069 0.01971 -0.01896 -0.05799 57 4ZZ -0.00314 0.00220 0.00306 0.00654 0.03485 58 4XY 0.03494 -0.03087 0.04134 -0.00572 0.00074 59 4XZ 0.02267 -0.04523 0.04579 0.03051 0.03834 60 4YZ 0.00422 0.03468 -0.01276 -0.02621 0.04148 61 5 C 1S 0.00537 -0.00471 0.00597 -0.00309 0.00314 62 2S 0.04598 -0.12132 0.06219 0.13587 0.09881 63 2PX 0.11083 -0.02985 0.22796 0.13799 0.28384 64 2PY -0.01196 0.08058 0.08076 -0.17563 0.12581 65 2PZ 0.04257 -0.24764 0.16643 0.18368 0.16632 66 3S -0.25949 0.18345 -0.26235 -0.65570 -0.73403 67 3PX 0.13728 0.12287 -0.32875 -0.28802 -0.44422 68 3PY 0.36537 -0.40195 0.26462 0.24454 -0.28360 69 3PZ -0.15411 0.14978 -0.02572 -0.22348 -0.38467 70 4XX 0.00167 0.00008 0.00527 0.00945 -0.01066 71 4YY -0.00278 -0.01023 -0.00193 -0.03324 0.01411 72 4ZZ 0.00684 -0.01601 0.00491 0.02467 0.00022 73 4XY -0.01883 -0.02908 -0.02060 0.00414 -0.03620 74 4XZ -0.00606 -0.02184 0.00938 -0.01881 0.00653 75 4YZ -0.01567 0.01272 -0.01239 0.00806 -0.01127 76 6 C 1S -0.00960 0.00291 -0.00494 0.00561 -0.00926 77 2S -0.06515 -0.02514 0.02330 -0.03053 0.03292 78 2PX -0.11007 -0.07619 -0.00398 -0.03978 -0.04315 79 2PY 0.03079 -0.05093 -0.10811 -0.10540 -0.14965 80 2PZ -0.12456 -0.04847 0.05918 -0.11967 0.04697 81 3S 0.55213 -0.06980 0.04396 0.25138 -0.05790 82 3PX 0.34372 -0.13070 0.19695 0.03281 0.18944 83 3PY 0.07478 0.26243 0.15305 0.13390 0.28445 84 3PZ 0.11672 0.12035 -0.14769 0.07524 -0.03750 85 4XX -0.00858 -0.01076 -0.01293 -0.00067 -0.01406 86 4YY -0.00838 0.00037 0.02055 0.01675 0.00191 87 4ZZ 0.00880 0.00690 -0.00590 -0.00220 0.01093 88 4XY 0.00010 -0.00789 -0.02605 0.00830 -0.03228 89 4XZ 0.02332 0.02314 0.00347 0.03107 0.00171 90 4YZ 0.00432 -0.00349 0.00817 -0.02149 -0.00507 91 7 H 1S 0.06391 0.07244 -0.03759 0.04544 0.01339 92 2S -0.15654 -0.05519 -0.02230 -0.17861 -0.00917 93 8 H 1S -0.03680 -0.09880 0.05029 -0.15620 0.03871 94 2S -0.00975 -0.13301 0.08640 0.05106 -0.01103 95 9 H 1S 0.03382 0.05031 0.02637 0.11905 -0.05462 96 2S -0.01633 -0.22781 0.24360 0.12478 -0.00726 97 10 H 1S 0.02267 0.04398 -0.00896 -0.13194 0.09921 98 2S -0.08208 0.10211 -0.16729 0.14140 0.11039 99 11 C 1S -0.00008 0.00144 -0.00147 -0.00204 -0.00012 100 2S 0.09264 -0.10108 0.13099 0.02518 -0.01539 101 2PX -0.14930 0.07563 -0.03503 0.00486 -0.07979 102 2PY -0.12943 0.32867 -0.28520 0.04555 0.15245 103 2PZ 0.01129 -0.10293 -0.28392 -0.00969 -0.34993 104 3S 0.01668 0.18224 -0.27396 0.20005 -0.03335 105 3PX 0.08957 -0.04280 -0.34118 0.02295 0.14498 106 3PY 0.27842 -0.32949 0.33534 -0.09619 -0.31149 107 3PZ -0.22842 0.29507 0.31367 0.16928 0.63449 108 4XX -0.00455 -0.01687 -0.02613 -0.01249 -0.03891 109 4YY 0.03330 -0.00503 0.00877 0.02196 0.01967 110 4ZZ -0.00431 0.01326 0.02870 0.00478 0.01444 111 4XY -0.00103 0.00645 0.01060 0.00051 0.01364 112 4XZ -0.01056 -0.01555 0.00208 -0.00820 -0.04913 113 4YZ 0.01477 -0.01631 -0.02611 0.00532 -0.03025 114 12 H 1S -0.07214 -0.03196 -0.01887 -0.08641 -0.17956 115 2S 0.19482 -0.09737 0.31269 -0.11966 -0.00757 116 13 H 1S -0.04723 0.13282 0.15325 0.03224 0.20318 117 2S -0.09560 0.00872 0.07732 0.08261 0.01881 118 14 H 1S 0.04517 -0.09588 -0.09399 0.01295 0.00755 119 2S -0.07460 -0.17861 -0.02913 -0.09855 0.00922 120 15 Br 1S -0.00023 0.00518 0.00045 0.00100 -0.00201 121 2S -0.00216 -0.02989 -0.00516 -0.00808 0.01322 122 3S 0.00949 0.02731 0.01039 0.01260 -0.01536 123 4S -0.00555 0.08116 0.00484 0.01346 -0.03147 124 5S -0.00232 -0.73834 -0.03937 -0.23836 0.30763 125 6S 0.04399 1.61811 0.10202 0.56979 -0.69493 126 7PX -0.04118 0.04565 0.02703 -0.03979 -0.02278 127 7PY -0.03532 -0.02385 0.06899 -0.00115 -0.02353 128 7PZ 0.03855 0.00244 0.00067 -0.08496 0.01938 129 8PX 0.13254 -0.14668 -0.08691 0.12818 0.07318 130 8PY 0.11387 0.07660 -0.22188 0.00375 0.07575 131 8PZ -0.12430 -0.00813 -0.00230 0.27357 -0.06226 132 9PX -0.44263 0.49924 0.28259 -0.42262 -0.24501 133 9PY -0.38580 -0.26167 0.73470 -0.01583 -0.24390 134 9PZ 0.42340 0.02221 0.01233 -0.91598 0.20879 135 10PX 0.44348 -0.92231 -0.28033 0.27865 0.41362 136 10PY 0.39319 0.49282 -0.79087 0.04911 0.13409 137 10PZ -0.44055 0.31082 0.04814 1.02066 -0.37265 138 11XX -0.05533 0.00377 0.01441 -0.03016 0.00356 139 11YY 0.09383 -0.00071 0.02536 0.02324 0.00079 140 11ZZ -0.05539 -0.03439 -0.05572 -0.01110 0.01626 141 11XY -0.05413 0.02067 -0.04837 0.00434 0.01658 142 11XZ 0.05094 0.02782 0.03184 -0.01849 0.03046 143 11YZ -0.04471 -0.00127 -0.00792 0.02160 0.09459 144 12XX 0.20189 -0.19909 -0.10392 0.03872 0.07932 145 12YY -0.48649 -0.22926 -0.20862 -0.23664 0.13102 146 12ZZ 0.20608 -0.05785 0.23284 -0.04275 0.02146 147 12XY 0.25319 -0.16421 0.25767 -0.02241 -0.05307 148 12XZ -0.23187 -0.21967 -0.17370 0.04872 -0.09746 149 12YZ 0.21371 0.03617 0.03177 -0.09062 -0.47174 150 16 H 1S -0.05131 -0.16415 -0.11905 -0.14832 0.02648 151 2S -0.00935 -0.15263 -0.21107 -0.06106 0.01949 152 17 H 1S -0.11207 -0.05455 0.09782 -0.06345 0.02478 153 2S 0.11219 -0.14362 -0.02083 0.04761 0.11274 154 18 H 1S 0.11497 0.04096 -0.11081 0.02054 -0.02915 155 2S -0.02512 -0.03224 -0.05715 -0.14654 0.06064 156 19 H 1S 0.00047 -0.00591 -0.12421 0.13855 0.03142 157 2S 0.05884 -0.17139 -0.15838 0.16041 0.16510 158 20 H 1S -0.00652 0.02644 0.04089 -0.10062 0.00238 159 2S 0.05459 0.02830 0.08630 0.15077 -0.10724 76 77 78 79 80 V V V V V Eigenvalues -- 0.34951 0.37927 0.40850 0.44563 0.46364 1 1 C 1S -0.00156 0.01396 -0.01889 -0.00377 -0.01482 2 2S -0.02101 -0.08265 -0.00875 0.05755 0.23549 3 2PX -0.04735 0.07622 0.16842 0.08699 0.29467 4 2PY -0.03635 -0.15730 -0.46077 -0.03277 0.13882 5 2PZ -0.06881 0.34750 -0.09949 0.19284 0.37801 6 3S -0.17655 0.31594 -0.40751 -0.06073 -0.47398 7 3PX -0.00289 -0.12918 -0.19604 -0.16261 -0.51743 8 3PY -0.09840 0.23771 0.79449 0.02765 -0.49082 9 3PZ 0.12434 -0.44293 0.25524 -0.11934 -0.67904 10 4XX 0.00980 -0.00362 0.01629 0.01494 -0.01388 11 4YY 0.00432 -0.02371 -0.06984 -0.00160 0.02091 12 4ZZ -0.03021 0.03360 0.01335 -0.00126 0.01153 13 4XY 0.02001 0.03079 0.01337 0.03894 -0.00829 14 4XZ -0.03617 0.04453 -0.06245 -0.00305 0.00793 15 4YZ 0.01429 -0.01478 0.04084 -0.00534 0.01351 16 2 C 1S 0.00083 0.00806 0.01268 0.01156 0.02095 17 2S -0.12190 0.03698 -0.09212 -0.04255 -0.12874 18 2PX 0.15898 -0.22919 -0.00386 0.23003 0.02448 19 2PY -0.23251 -0.07092 -0.04872 0.07064 -0.06753 20 2PZ 0.19200 -0.34035 0.16831 -0.05787 0.12341 21 3S 0.28664 -0.03870 0.18681 0.11441 0.74143 22 3PX -0.12173 0.26986 0.06104 -0.35258 0.12242 23 3PY 0.40878 -0.10322 -0.13105 -0.20790 0.35107 24 3PZ -0.16782 0.57475 -0.20642 0.43090 -0.32141 25 4XX -0.02570 -0.00830 0.01949 -0.01434 0.01385 26 4YY 0.03206 -0.01382 0.01277 -0.00758 -0.02799 27 4ZZ -0.02370 0.04311 -0.03347 0.02859 0.03400 28 4XY -0.02684 0.00637 -0.00602 0.01791 0.01383 29 4XZ -0.00907 0.03255 0.01136 0.01367 0.05778 30 4YZ -0.03661 -0.00241 -0.03156 -0.03105 0.00474 31 3 C 1S -0.00870 -0.02419 -0.00557 -0.00661 -0.02782 32 2S 0.03798 0.10186 -0.06350 -0.02876 0.09407 33 2PX 0.07670 0.18850 -0.08414 -0.14590 0.02734 34 2PY 0.06496 0.02932 -0.16617 0.17655 -0.24547 35 2PZ -0.05227 -0.15973 0.08335 0.19174 -0.07006 36 3S -0.13036 0.08987 -0.05710 0.51467 0.57771 37 3PX 0.15490 -0.45764 0.25722 0.15825 0.12478 38 3PY -0.01974 0.14042 0.20470 -0.12558 0.79181 39 3PZ -0.11873 0.09428 0.05543 -0.82427 -0.48830 40 4XX 0.02909 -0.00215 -0.00339 0.02021 -0.02459 41 4YY -0.05086 -0.00552 0.00489 -0.01310 0.00464 42 4ZZ 0.01684 0.00218 -0.02302 -0.00247 0.02401 43 4XY -0.01772 -0.01355 -0.00876 0.02180 -0.02341 44 4XZ 0.04627 -0.01899 0.01070 0.02981 0.00822 45 4YZ 0.00386 0.01071 0.01839 -0.00893 -0.03104 46 4 C 1S 0.03180 0.03284 -0.02130 -0.01298 0.00183 47 2S -0.28820 -0.12589 0.04894 0.06355 0.10789 48 2PX 0.02752 -0.10769 0.06333 0.19453 -0.35322 49 2PY 0.11789 0.11653 0.10548 -0.09919 -0.20833 50 2PZ 0.04334 0.00116 -0.08819 -0.35823 -0.05704 51 3S 0.91082 0.36198 0.11308 -0.66393 -0.59648 52 3PX -0.11633 -0.10630 -0.29595 0.26557 0.90579 53 3PY 0.28613 0.42798 -0.49814 0.48861 0.94656 54 3PZ -0.06919 -0.26604 -0.03436 0.36383 -0.42213 55 4XX 0.02017 0.00449 0.01065 -0.00498 -0.02116 56 4YY 0.03649 0.01283 -0.02815 0.00248 0.03668 57 4ZZ -0.05179 0.01372 0.00842 -0.02375 -0.01868 58 4XY 0.06521 -0.00540 0.01767 -0.01869 0.05441 59 4XZ 0.00212 0.03113 0.00657 -0.02268 -0.02351 60 4YZ 0.02183 -0.00450 0.00418 -0.00014 0.02413 61 5 C 1S -0.00358 0.00523 0.02420 -0.00788 0.02494 62 2S -0.02058 0.04366 -0.03695 -0.09982 -0.12297 63 2PX 0.13524 0.22891 -0.10248 0.02726 -0.05151 64 2PY 0.10994 0.17453 -0.06072 0.13997 0.07977 65 2PZ -0.07965 0.15534 0.21397 -0.39437 -0.27733 66 3S -0.39062 -0.45169 -0.03635 0.23715 0.37255 67 3PX -0.16676 -0.40608 0.00002 -0.24165 -0.05410 68 3PY -0.16434 -0.39326 0.43425 -0.30711 -0.49277 69 3PZ -0.05084 -0.38520 -0.60127 0.99753 0.80709 70 4XX -0.04485 -0.02057 -0.00063 -0.03069 0.04275 71 4YY 0.00617 0.04039 0.04351 -0.02178 -0.02500 72 4ZZ 0.00921 -0.02101 -0.02147 0.02651 -0.00235 73 4XY -0.04014 -0.01243 0.03317 -0.03430 0.00734 74 4XZ -0.02793 0.01731 0.02253 0.01137 -0.00964 75 4YZ -0.01128 0.00818 -0.03595 0.05936 -0.00868 76 6 C 1S -0.00295 -0.02040 -0.00660 0.00223 -0.01170 77 2S -0.12198 0.03956 -0.03115 -0.05651 0.11579 78 2PX -0.23302 -0.15018 -0.03649 -0.42833 0.27655 79 2PY -0.05351 0.08750 0.48348 0.02814 0.20921 80 2PZ -0.18137 0.14487 -0.12990 0.18622 -0.13482 81 3S 0.30202 -0.32515 -0.06149 -0.37323 -0.18893 82 3PX 0.31957 0.27997 0.20358 0.61093 -0.41943 83 3PY 0.09919 -0.08579 -0.74173 -0.23092 -0.31317 84 3PZ 0.21419 -0.08755 0.16791 -0.42153 0.28967 85 4XX -0.01638 -0.00470 0.02560 -0.03813 -0.01545 86 4YY -0.03416 -0.03791 -0.07320 -0.02007 0.02409 87 4ZZ 0.02562 0.01512 0.03045 0.03456 0.00026 88 4XY -0.01499 -0.02448 0.03406 -0.02766 -0.00420 89 4XZ 0.04982 -0.04616 -0.01102 -0.01700 0.01315 90 4YZ -0.00514 0.04811 0.01161 0.03089 -0.00919 91 7 H 1S 0.22920 -0.13608 0.09285 0.05507 -0.03321 92 2S -0.17190 0.05566 -0.02947 0.01158 0.02394 93 8 H 1S -0.09252 0.27097 0.05837 0.16962 -0.09156 94 2S -0.00906 -0.11631 0.05845 0.15912 -0.07425 95 9 H 1S 0.09382 -0.14635 -0.16290 0.16253 0.16080 96 2S -0.09579 0.00647 0.04430 0.33144 0.25795 97 10 H 1S 0.10355 0.17604 0.13814 -0.00080 0.06079 98 2S 0.05845 0.13227 -0.24040 -0.01332 0.33249 99 11 C 1S -0.00411 -0.00496 0.00413 0.00480 -0.02286 100 2S 0.16630 0.01681 -0.08454 0.00751 0.13871 101 2PX -0.42260 -0.22864 0.15908 0.23793 -0.10635 102 2PY -0.29628 0.02734 0.09422 -0.05558 -0.27908 103 2PZ 0.03935 -0.08022 -0.15413 0.12895 -0.28841 104 3S -0.47013 -0.16050 0.39893 -0.32178 -0.40546 105 3PX 0.84041 0.51983 -0.29985 -0.49177 0.27608 106 3PY 0.53094 -0.10646 -0.16606 0.23121 0.67487 107 3PZ 0.00188 0.25235 0.19000 -0.04251 0.91923 108 4XX 0.01390 -0.00681 -0.03222 0.00184 -0.02952 109 4YY 0.01033 -0.00519 0.01447 -0.00475 -0.00801 110 4ZZ -0.01334 -0.00101 0.00819 0.00685 0.03544 111 4XY -0.00263 -0.00119 0.02466 -0.00319 0.01100 112 4XZ -0.01452 -0.04272 0.00013 0.03967 -0.00070 113 4YZ 0.02774 0.01191 -0.01267 -0.02481 -0.02061 114 12 H 1S -0.10411 -0.15530 -0.05508 0.14831 -0.15761 115 2S -0.07868 -0.13077 0.05058 0.08311 -0.30231 116 13 H 1S -0.12990 0.02664 0.08990 0.09906 0.04721 117 2S 0.00133 0.06963 -0.02477 0.10139 0.08574 118 14 H 1S 0.05542 0.09267 -0.06006 -0.15620 -0.19521 119 2S 0.04995 0.03441 -0.02043 -0.12302 -0.22845 120 15 Br 1S -0.00052 0.00148 0.00030 -0.00101 0.00053 121 2S 0.00206 -0.00771 -0.00292 0.00356 -0.00404 122 3S 0.00069 0.00502 0.00566 0.00245 0.00582 123 4S -0.01086 0.02485 0.00226 -0.02077 0.00763 124 5S 0.01696 -0.17444 -0.00705 -0.01053 0.06390 125 6S -0.01972 0.40403 -0.03232 -0.02720 -0.22557 126 7PX 0.01553 -0.00244 0.00030 -0.01589 -0.01253 127 7PY 0.00846 -0.01043 0.01480 0.00712 -0.00944 128 7PZ 0.00180 -0.02412 -0.01009 -0.02135 0.00325 129 8PX -0.05013 0.00799 -0.00109 0.05096 0.04068 130 8PY -0.02720 0.03354 -0.04776 -0.02292 0.03048 131 8PZ -0.00571 0.07761 0.03263 0.06933 -0.01059 132 9PX 0.16783 -0.02688 0.00470 -0.16065 -0.15169 133 9PY 0.08946 -0.11167 0.16494 0.07041 -0.09708 134 9PZ 0.01699 -0.26174 -0.11201 -0.24700 0.04399 135 10PX -0.12624 -0.11126 0.05398 0.27339 0.24919 136 10PY -0.09253 0.16967 -0.22473 -0.04356 -0.02209 137 10PZ -0.04218 0.40954 0.06889 0.08606 -0.12804 138 11XX 0.05113 0.00691 0.00125 0.01431 0.00695 139 11YY -0.06371 -0.02442 -0.01404 -0.01757 -0.03521 140 11ZZ 0.01093 0.01291 0.00490 -0.00225 0.02009 141 11XY 0.03292 0.03908 -0.03695 -0.03876 -0.04423 142 11XZ -0.00557 0.00251 0.01581 0.01438 -0.04415 143 11YZ 0.01253 -0.00404 0.00809 0.02562 0.00910 144 12XX -0.26485 -0.05641 -0.03998 -0.14341 -0.02075 145 12YY 0.28730 0.06951 0.04241 0.05811 0.16459 146 12ZZ -0.06955 -0.07674 -0.05222 -0.07768 -0.09056 147 12XY -0.14869 -0.20195 0.19668 0.17705 0.23616 148 12XZ 0.03620 -0.04650 -0.06515 -0.01771 0.22966 149 12YZ -0.06030 0.03694 -0.05262 -0.13813 -0.06805 150 16 H 1S 0.21318 -0.18108 -0.02378 0.06765 0.03236 151 2S -0.07778 0.06190 -0.14689 0.16524 0.03644 152 17 H 1S -0.02805 -0.06266 -0.11861 -0.03549 0.02901 153 2S -0.03434 -0.05383 0.14734 -0.06933 0.11723 154 18 H 1S 0.19735 -0.02492 0.17275 -0.02624 0.03965 155 2S -0.11537 -0.08359 -0.16556 -0.12379 0.23025 156 19 H 1S 0.08240 -0.14485 0.23343 -0.08952 -0.05592 157 2S 0.00075 0.07985 0.01733 0.11503 -0.11652 158 20 H 1S 0.12551 0.07675 0.04741 0.10587 -0.16127 159 2S -0.09556 -0.00399 0.07293 -0.18026 -0.16946 81 82 83 84 85 V V V V V Eigenvalues -- 0.47636 0.48536 0.50012 0.53250 0.55210 1 1 C 1S -0.02102 0.03070 0.01503 -0.02844 0.01343 2 2S 0.20440 -0.24290 -0.06891 0.24455 -0.05179 3 2PX 0.03117 -0.07498 0.22330 0.32464 0.14025 4 2PY 0.35743 -0.33676 -0.21697 0.00301 -0.20444 5 2PZ 0.01264 -0.30762 0.23844 -0.07869 -0.04620 6 3S -0.51788 0.88503 0.37530 -1.14506 0.23390 7 3PX -0.05907 0.33623 -0.32783 -0.75445 -0.36431 8 3PY -0.89783 0.76916 0.20139 -0.26713 0.57121 9 3PZ -0.12913 0.63117 -0.44741 -0.16373 0.27317 10 4XX 0.00117 -0.01464 -0.01912 -0.01233 -0.01552 11 4YY -0.02664 -0.01179 0.03037 -0.01440 0.03236 12 4ZZ 0.02414 0.04379 0.00152 0.01411 -0.00551 13 4XY 0.01049 -0.02535 -0.01639 -0.03805 -0.02890 14 4XZ 0.02233 0.03029 0.02739 -0.03529 -0.01968 15 4YZ 0.02513 0.01326 0.00567 0.00787 -0.02118 16 2 C 1S 0.00579 -0.03850 0.02072 -0.00344 0.00654 17 2S 0.03322 0.34090 -0.16981 0.00897 0.00563 18 2PX 0.07462 0.07759 -0.23617 0.22295 -0.15667 19 2PY 0.06401 0.23005 -0.26027 0.10847 -0.08529 20 2PZ -0.02087 -0.48955 -0.13546 0.36178 0.09391 21 3S -0.01280 -1.16726 1.10178 0.08546 0.18291 22 3PX -0.13668 -0.27386 0.60460 -0.57862 0.57861 23 3PY -0.23098 -0.74718 0.84313 -0.06142 0.44564 24 3PZ 0.24964 1.27034 0.20247 -1.19790 -0.53699 25 4XX -0.00435 -0.00408 0.00886 0.02708 0.01231 26 4YY -0.00069 0.00580 -0.00126 -0.01815 0.04038 27 4ZZ 0.02268 -0.01328 0.00864 -0.00108 -0.03616 28 4XY -0.00681 -0.01657 0.02155 -0.01583 0.01177 29 4XZ 0.03255 -0.00414 0.01695 0.03177 -0.00140 30 4YZ -0.03095 -0.02265 -0.03070 0.03408 0.01757 31 3 C 1S -0.01786 0.00066 -0.03222 0.01874 0.00098 32 2S -0.01709 -0.08322 0.18757 0.10579 0.09968 33 2PX 0.31375 0.45000 -0.32046 -0.01416 -0.02508 34 2PY -0.17809 0.16350 -0.00853 0.22942 -0.41096 35 2PZ -0.12172 -0.11645 -0.08882 -0.31017 -0.15356 36 3S 0.36816 0.86794 -0.18687 0.10617 -1.06352 37 3PX -0.47019 -0.90575 1.53794 0.01001 0.20496 38 3PY 0.28458 -0.38186 0.37919 -0.61515 0.59222 39 3PZ -0.10438 -0.22787 -0.14047 0.83275 0.49424 40 4XX -0.00657 0.02044 -0.03157 -0.01466 -0.00372 41 4YY 0.01433 0.00151 0.00512 0.02853 -0.03343 42 4ZZ -0.01126 -0.00350 0.02102 0.02032 0.02475 43 4XY 0.01606 0.04400 -0.02271 0.03340 -0.01709 44 4XZ -0.01391 -0.00289 0.03505 -0.04995 -0.01070 45 4YZ -0.00635 -0.00746 -0.00331 -0.02929 0.01551 46 4 C 1S 0.00757 0.00892 -0.01362 0.02706 0.01909 47 2S -0.03028 -0.15144 -0.04424 -0.19380 -0.01945 48 2PX 0.02710 0.04410 0.35477 0.16462 -0.10594 49 2PY 0.04489 -0.25588 0.23598 -0.25563 -0.09361 50 2PZ 0.20203 -0.17693 0.22562 0.00985 -0.04978 51 3S -0.00734 0.56790 0.23193 1.42029 -0.11444 52 3PX -0.06833 0.13105 -1.37425 -0.38628 0.64910 53 3PY -0.27930 0.70356 -0.56128 0.82697 -0.39466 54 3PZ -0.50732 0.01672 -1.25937 -0.09975 0.85370 55 4XX 0.02636 -0.02566 -0.01274 -0.02542 0.03926 56 4YY -0.02357 0.02107 -0.02713 0.03367 -0.00753 57 4ZZ -0.00376 -0.00670 0.01753 0.02477 -0.00498 58 4XY 0.02713 -0.00410 -0.01213 -0.05711 -0.00366 59 4XZ 0.02576 0.01760 0.00198 0.03956 0.05316 60 4YZ 0.00191 0.00002 -0.03786 -0.02578 0.02586 61 5 C 1S -0.03017 0.01007 -0.01071 -0.01646 -0.02565 62 2S 0.27738 0.00823 0.13655 0.16118 0.07239 63 2PX -0.23095 0.13011 0.18830 0.44996 0.13656 64 2PY -0.40447 -0.04655 -0.09574 0.07432 0.18399 65 2PZ 0.20499 -0.08701 0.02021 0.06736 0.19057 66 3S -0.97869 -0.11813 -1.29531 -0.42702 0.69658 67 3PX 0.47079 -0.27503 -0.68748 -1.11268 0.15202 68 3PY 1.20358 0.08242 0.39401 -0.49781 -0.20270 69 3PZ -0.71136 0.03890 -0.54718 -0.30006 -0.04751 70 4XX -0.02606 0.00747 -0.00946 0.03501 0.00252 71 4YY -0.00492 -0.00771 -0.01144 -0.02806 -0.01067 72 4ZZ 0.01894 0.00975 0.00327 -0.00734 0.01577 73 4XY -0.04540 0.00502 0.00206 0.02110 0.01053 74 4XZ 0.01875 -0.01815 -0.04106 -0.00855 0.05398 75 4YZ -0.01103 -0.01224 0.00945 0.05351 0.00815 76 6 C 1S 0.03147 -0.02695 -0.01370 -0.00756 -0.01320 77 2S -0.37095 0.15501 0.08912 0.07977 0.11583 78 2PX -0.57116 0.15024 -0.02747 -0.14016 -0.01954 79 2PY -0.01024 -0.18473 -0.36990 0.34208 -0.29668 80 2PZ -0.11862 -0.02698 -0.05089 0.07415 0.21943 81 3S 1.38166 -0.42996 -0.18763 -0.50118 -0.45486 82 3PX 1.60354 -0.20657 0.08873 0.20708 -0.11935 83 3PY -0.11035 0.27987 0.58709 -0.81673 0.61348 84 3PZ 0.39466 0.10439 0.20568 -0.03604 -0.59833 85 4XX -0.00528 -0.00648 0.01196 -0.04973 -0.00521 86 4YY 0.02663 -0.01731 -0.02790 0.02243 -0.01188 87 4ZZ -0.01838 0.01113 0.01866 0.03203 0.00816 88 4XY 0.02292 0.03165 0.02493 -0.01029 -0.01221 89 4XZ -0.01254 0.00512 0.03468 -0.02512 -0.03341 90 4YZ -0.01329 0.02065 0.01096 -0.00252 -0.01265 91 7 H 1S 0.07160 0.03420 0.04539 -0.11587 -0.16283 92 2S 0.43992 0.07666 -0.09599 0.04006 -0.15352 93 8 H 1S 0.17521 -0.12365 -0.13585 -0.01736 0.00715 94 2S 0.24466 -0.11135 -0.06715 0.16089 0.00871 95 9 H 1S -0.17813 0.06355 0.02592 -0.05678 -0.13866 96 2S -0.24822 0.05641 -0.06013 -0.00282 -0.09093 97 10 H 1S -0.05432 -0.07184 -0.13379 -0.10521 -0.19894 98 2S -0.42176 -0.04930 -0.12306 0.31609 -0.04975 99 11 C 1S -0.00358 -0.01657 0.02575 -0.00126 -0.01348 100 2S -0.00649 0.12192 -0.09508 0.08066 -0.00918 101 2PX 0.12422 -0.10166 0.08195 -0.13874 0.29479 102 2PY -0.05737 -0.16404 0.32107 0.03382 -0.44593 103 2PZ -0.12656 -0.18045 -0.09628 0.10085 0.32393 104 3S 0.29290 -0.45180 0.54024 -0.64899 0.14197 105 3PX -0.29009 0.22619 -0.23500 0.42985 -0.92589 106 3PY 0.13937 0.32351 -1.06083 -0.05182 1.27945 107 3PZ 0.25458 0.53455 0.37319 -0.12255 -1.10265 108 4XX -0.01710 0.00386 -0.01014 0.03694 -0.01814 109 4YY 0.00714 -0.03825 0.00768 -0.04171 0.05528 110 4ZZ 0.01095 0.03047 0.02172 -0.00276 -0.05151 111 4XY 0.01076 0.00209 0.03917 -0.02523 -0.03553 112 4XZ 0.03665 0.01132 0.01176 -0.02059 0.03087 113 4YZ 0.00465 -0.01500 -0.00341 -0.00867 -0.06254 114 12 H 1S 0.04799 0.02437 0.09615 0.08924 0.06537 115 2S -0.02042 -0.18573 -0.13537 -0.05022 0.75569 116 13 H 1S -0.09090 0.03991 0.17642 0.01715 -0.07980 117 2S 0.02046 0.12846 0.35671 0.02964 -0.74719 118 14 H 1S -0.09315 -0.15862 0.02149 0.03741 -0.16134 119 2S -0.10423 -0.08911 0.23843 0.13787 -0.33750 120 15 Br 1S 0.00139 0.00128 -0.00175 0.00106 0.00192 121 2S -0.01130 -0.01037 0.01284 -0.00756 -0.01377 122 3S 0.01820 0.01639 -0.01800 0.00940 0.01860 123 4S 0.01703 0.01665 -0.02470 0.01863 0.02828 124 5S -0.17238 -0.27534 0.50622 -0.25559 -0.29543 125 6S 0.34688 0.63702 -1.22709 0.65883 0.62701 126 7PX 0.00779 -0.00198 0.00509 0.01339 -0.00716 127 7PY 0.00233 0.00562 0.00909 0.00669 -0.02642 128 7PZ 0.01513 0.00821 0.02633 0.02404 0.00532 129 8PX -0.02517 0.00643 -0.01635 -0.04340 0.02335 130 8PY -0.00754 -0.01827 -0.02951 -0.02178 0.08590 131 8PZ -0.04913 -0.02672 -0.08543 -0.07830 -0.01738 132 9PX 0.08201 -0.02168 0.03850 0.16748 -0.08142 133 9PY 0.03077 0.06290 0.11374 0.06981 -0.31584 134 9PZ 0.17755 0.09670 0.32162 0.29328 0.06535 135 10PX -0.06057 -0.05493 0.25775 -0.45634 -0.05423 136 10PY -0.09409 0.03239 -0.24971 0.13124 0.33451 137 10PZ -0.12591 -0.00915 -0.67631 -0.25253 0.01763 138 11XX -0.00884 -0.00631 -0.00009 -0.05637 0.00436 139 11YY -0.02641 -0.02815 -0.01811 0.01445 -0.03662 140 11ZZ 0.01001 0.01145 0.04269 0.02794 0.00694 141 11XY -0.03909 -0.03715 -0.02829 0.02439 0.00437 142 11XZ -0.04976 -0.03731 -0.05859 -0.03322 -0.01023 143 11YZ 0.01078 0.01176 0.01663 -0.00813 0.01716 144 12XX -0.08240 -0.11202 0.18784 0.22640 -0.12362 145 12YY 0.00566 0.00533 0.33155 -0.15674 0.01753 146 12ZZ -0.13322 -0.17929 -0.04377 -0.25082 -0.15737 147 12XY 0.21582 0.15806 0.17585 -0.18116 -0.01503 148 12XZ 0.23219 0.17133 0.34322 0.13075 0.01669 149 12YZ -0.05210 -0.03540 -0.10213 0.07804 -0.10363 150 16 H 1S -0.02477 -0.06743 0.13069 0.03385 0.05973 151 2S 0.18517 0.21005 -0.46045 -0.17161 -0.19108 152 17 H 1S -0.13471 -0.26928 0.04480 -0.03509 0.02523 153 2S -0.04167 -0.31900 0.00165 0.24120 0.30400 154 18 H 1S -0.00494 -0.07622 0.09820 -0.04280 0.22735 155 2S -0.19921 -0.34584 0.14633 0.24216 0.17947 156 19 H 1S -0.11620 0.20804 0.02367 -0.04803 0.08920 157 2S -0.20208 0.14857 -0.02800 -0.06894 0.25416 158 20 H 1S -0.05718 -0.04488 0.00520 -0.22482 0.07462 159 2S -0.07310 0.26103 0.10431 -0.15707 0.08388 86 87 88 89 90 V V V V V Eigenvalues -- 0.57555 0.57995 0.59943 0.61575 0.62381 1 1 C 1S 0.00964 0.01072 -0.00566 -0.00629 0.00484 2 2S -0.01869 -0.03221 0.04244 0.01984 0.11863 3 2PX -0.03569 0.28352 -0.19126 0.09404 0.18122 4 2PY 0.27473 -0.32975 0.12855 -0.11236 0.00672 5 2PZ -0.56983 -0.00375 0.05704 0.18817 -0.18697 6 3S -0.05836 0.08938 0.16515 0.02238 0.10105 7 3PX -0.04451 -1.03527 0.74924 -0.47512 -0.28352 8 3PY -0.72446 1.26225 -0.21916 0.30985 -0.01932 9 3PZ 1.58607 0.00996 0.34045 -1.04365 0.89617 10 4XX -0.00752 0.00215 0.04857 -0.04431 0.02487 11 4YY -0.01738 0.00674 -0.04166 0.01681 -0.02541 12 4ZZ 0.02639 -0.00278 -0.00472 0.01990 0.03294 13 4XY -0.00532 -0.03109 0.00011 -0.03675 -0.00418 14 4XZ -0.00974 -0.03226 0.01620 -0.01020 0.02462 15 4YZ 0.01916 -0.02291 -0.00133 -0.00438 0.01179 16 2 C 1S -0.01156 0.00079 0.01923 -0.00820 0.00295 17 2S 0.08961 0.06479 -0.04633 -0.08664 -0.01187 18 2PX -0.35248 -0.07863 -0.20519 0.23633 -0.37307 19 2PY -0.28203 0.13608 -0.03620 -0.03901 0.12301 20 2PZ -0.11682 0.20980 -0.14069 0.04240 -0.14406 21 3S -0.55779 -0.12803 0.21694 0.71478 0.44416 22 3PX 1.00780 0.20746 0.80481 -0.87666 1.41771 23 3PY 1.02166 -0.50203 0.19401 0.17563 -0.17940 24 3PZ 0.07663 -0.96731 0.83247 -0.43487 0.80057 25 4XX 0.02732 0.03254 0.00671 0.05004 0.01694 26 4YY 0.01856 -0.01757 -0.01976 -0.04663 -0.01238 27 4ZZ -0.05158 -0.01008 0.02937 -0.00229 0.00639 28 4XY -0.01935 -0.01796 0.01722 0.01886 0.03823 29 4XZ -0.03271 0.00362 -0.05113 0.02117 -0.00462 30 4YZ 0.01472 0.04043 0.00096 -0.00251 -0.02235 31 3 C 1S -0.02190 0.01915 -0.00597 -0.00219 -0.01465 32 2S 0.18659 -0.11687 -0.02027 0.10785 0.21219 33 2PX -0.23052 -0.10732 -0.31530 -0.24327 -0.07753 34 2PY 0.22794 0.01371 -0.09197 0.33327 -0.29532 35 2PZ -0.15263 0.03673 0.20131 0.03292 0.21399 36 3S -0.66326 1.00028 0.41286 -1.73319 -0.73255 37 3PX 0.81330 -0.20436 0.85392 0.54977 0.20739 38 3PY -0.33541 0.38267 0.76946 -1.55692 1.21144 39 3PZ 0.40129 0.16233 -1.12110 0.63653 -1.19137 40 4XX -0.02345 -0.01847 -0.02638 0.00742 -0.01598 41 4YY -0.00241 0.04494 -0.01917 0.01373 0.02544 42 4ZZ 0.01449 -0.01097 0.03417 -0.05383 0.01000 43 4XY -0.03271 -0.01709 -0.00347 0.02685 -0.00054 44 4XZ 0.00344 -0.01202 0.03735 -0.00677 -0.00327 45 4YZ -0.00977 -0.03630 -0.00728 0.05917 0.03138 46 4 C 1S 0.01472 0.00109 0.01843 0.01687 -0.01032 47 2S -0.00811 -0.14369 -0.40923 -0.32650 0.17041 48 2PX -0.20756 -0.17380 0.38573 -0.22220 -0.22424 49 2PY 0.09727 -0.37329 -0.50063 0.24119 -0.06398 50 2PZ -0.05445 0.30493 -0.13949 -0.51173 -0.24350 51 3S 0.14019 0.13531 0.74674 0.98652 -1.05786 52 3PX 0.42846 0.33148 -1.40209 0.38115 0.81228 53 3PY -0.07190 1.32139 1.76675 -1.30657 0.47512 54 3PZ 0.04022 -0.96897 -0.25927 2.45692 0.53401 55 4XX -0.02569 -0.01944 -0.00061 -0.02684 0.03851 56 4YY 0.03956 0.01328 0.01758 -0.00125 -0.04921 57 4ZZ 0.01086 -0.01542 -0.03879 0.02117 0.00188 58 4XY -0.00677 0.03057 -0.00589 0.00520 0.00877 59 4XZ -0.00727 -0.04861 0.00424 0.00023 0.01524 60 4YZ -0.02620 -0.00561 0.04945 0.00956 0.01891 61 5 C 1S 0.00052 -0.01147 -0.01200 -0.00364 0.00724 62 2S 0.10167 0.07024 0.05367 -0.00359 0.06001 63 2PX -0.05216 -0.24560 0.00098 -0.38432 0.10280 64 2PY 0.03894 -0.18506 -0.18967 -0.02748 -0.24046 65 2PZ -0.14550 -0.15962 0.24331 0.12716 -0.25730 66 3S -0.22356 -1.12705 -0.50960 0.52777 0.35308 67 3PX -0.01061 0.57704 -0.19900 1.95249 -0.12046 68 3PY -0.28990 0.25684 0.29038 0.48298 0.51158 69 3PZ 0.64589 0.42499 -1.20650 -0.43429 0.79351 70 4XX 0.00842 -0.02671 -0.03230 0.01889 0.02169 71 4YY 0.00713 0.00363 0.01295 -0.03896 -0.05534 72 4ZZ -0.00518 -0.00511 -0.00262 0.02120 0.06402 73 4XY -0.02163 -0.04098 0.05284 -0.02015 0.01074 74 4XZ 0.02113 -0.02962 -0.02237 0.02944 0.02442 75 4YZ 0.05142 0.01385 -0.01573 -0.02513 -0.00289 76 6 C 1S 0.01818 -0.00388 0.00682 0.00178 -0.00028 77 2S -0.00575 0.04883 -0.02684 0.02593 0.13493 78 2PX -0.14360 -0.26866 0.05386 -0.07625 -0.11066 79 2PY 0.18445 -0.37663 0.15446 -0.28110 0.08188 80 2PZ 0.20023 0.28954 -0.14168 -0.08267 -0.01888 81 3S 0.20597 -0.43659 0.38744 0.45321 -0.29670 82 3PX 0.54025 0.78766 -0.02739 0.58414 0.70222 83 3PY -0.72481 1.22754 -0.51161 1.35004 -0.49822 84 3PZ -0.59914 -0.85530 0.43623 0.25780 -0.03183 85 4XX -0.02668 0.00993 0.03091 0.00302 -0.03374 86 4YY 0.01976 -0.02517 0.00651 0.01190 0.01818 87 4ZZ 0.03274 0.00964 -0.01740 0.00966 0.03406 88 4XY -0.02027 0.03638 0.01775 0.04057 0.02464 89 4XZ -0.00770 -0.02308 -0.03567 0.00630 -0.00206 90 4YZ -0.02418 0.02363 -0.00636 0.00258 0.01699 91 7 H 1S 0.20870 0.03979 -0.10029 0.03942 0.15378 92 2S -0.08874 -0.07517 0.24666 0.25807 0.27116 93 8 H 1S 0.08630 0.01553 0.13433 -0.01602 0.04348 94 2S 0.48139 0.25738 -0.11775 -0.16254 0.35842 95 9 H 1S 0.02498 -0.02615 -0.09320 -0.03794 0.09503 96 2S 0.30237 0.10828 -0.44025 -0.64384 0.36773 97 10 H 1S 0.18218 0.00914 -0.16624 -0.13018 -0.07693 98 2S 0.20140 -0.00953 -0.11608 0.13384 -0.10351 99 11 C 1S -0.00300 -0.01866 -0.03169 -0.01835 0.00265 100 2S -0.01915 0.02868 0.04913 -0.03227 -0.02921 101 2PX 0.09161 -0.15432 -0.25345 -0.04115 -0.09512 102 2PY -0.00466 0.06194 -0.07040 -0.10533 0.01906 103 2PZ -0.15612 -0.29015 -0.06428 0.00212 0.24370 104 3S -0.05360 -0.38622 -0.09121 0.30709 -0.31556 105 3PX -0.28723 0.74897 1.15121 0.09283 0.46497 106 3PY 0.09915 0.05976 0.21487 0.47367 0.23245 107 3PZ 0.57785 1.08033 0.32940 -0.57092 -0.72821 108 4XX -0.02900 -0.00038 0.02141 -0.00964 -0.00200 109 4YY -0.01615 -0.05288 -0.04559 0.00780 0.04256 110 4ZZ 0.03267 0.03427 -0.00407 -0.01778 -0.04129 111 4XY 0.01759 -0.01832 0.01881 0.00270 -0.05522 112 4XZ 0.00727 0.01309 0.00904 -0.02984 -0.06737 113 4YZ -0.03197 0.04396 -0.03127 -0.03655 0.02740 114 12 H 1S -0.03815 -0.07127 -0.07489 -0.22450 -0.24324 115 2S -0.08127 -0.71422 -0.69491 0.23889 0.27581 116 13 H 1S 0.17577 -0.24225 -0.11216 0.02833 -0.12130 117 2S 0.14169 0.46169 -0.16724 -0.56650 -0.36954 118 14 H 1S -0.17215 -0.04316 -0.34369 -0.09598 0.31601 119 2S -0.13046 -0.12134 0.29178 0.00400 -0.04593 120 15 Br 1S -0.00025 -0.00114 -0.00012 0.00361 -0.00225 121 2S 0.00189 0.00713 0.00053 -0.02502 0.01414 122 3S -0.00314 -0.00797 0.00046 0.03281 -0.01516 123 4S -0.00191 -0.01690 -0.00464 0.05200 -0.03652 124 5S 0.21640 0.03128 -0.20921 -0.31051 0.21140 125 6S -0.54849 0.06727 0.42733 0.42299 -0.43126 126 7PX -0.01070 -0.00785 -0.00463 0.02981 0.01621 127 7PY -0.03082 0.00408 -0.00560 -0.01499 0.01936 128 7PZ 0.00553 -0.01373 -0.00265 0.00695 0.00995 129 8PX 0.03479 0.02543 0.01470 -0.09737 -0.05297 130 8PY 0.10016 -0.01331 0.01838 0.04905 -0.06307 131 8PZ -0.01819 0.04478 0.00894 -0.02267 -0.03248 132 9PX -0.13190 -0.08695 -0.03075 0.37936 0.20847 133 9PY -0.36554 0.05190 -0.09217 -0.19613 0.24487 134 9PZ 0.08386 -0.17623 -0.04385 0.09731 0.12944 135 10PX 0.23642 -0.00786 -0.01480 -0.45594 -0.20177 136 10PY 0.37231 -0.03241 0.36542 0.27078 -0.45317 137 10PZ -0.26842 0.32578 -0.10371 -0.31440 -0.28472 138 11XX -0.00596 -0.01694 0.01555 -0.05626 -0.03709 139 11YY -0.02774 0.04112 -0.01941 -0.02469 0.05670 140 11ZZ 0.03736 -0.01460 0.00401 0.03790 -0.00025 141 11XY 0.01911 0.00785 0.03371 0.03560 0.01604 142 11XZ -0.02495 0.03030 -0.00508 0.01062 -0.02476 143 11YZ -0.01864 -0.04379 -0.00349 0.00184 0.06273 144 12XX 0.12988 0.12031 -0.16651 0.12776 0.26161 145 12YY 0.21712 -0.20076 0.08259 -0.03959 -0.22525 146 12ZZ -0.12752 0.09669 -0.16892 -0.39204 0.07806 147 12XY -0.08943 -0.05507 -0.22271 -0.18420 -0.05971 148 12XZ 0.14520 -0.17514 0.06486 -0.01964 0.14605 149 12YZ 0.08546 0.23511 0.01455 -0.02672 -0.36430 150 16 H 1S -0.11062 -0.04499 0.15700 -0.19950 -0.06160 151 2S -0.36014 -0.09052 0.03706 -0.00813 0.61531 152 17 H 1S 0.08180 0.08997 0.24799 -0.04268 -0.08015 153 2S 0.11173 0.46529 -0.23148 -0.15833 0.19238 154 18 H 1S -0.00292 0.06338 -0.07297 -0.18656 -0.00679 155 2S 0.28922 0.00760 -0.06599 0.28984 -0.45150 156 19 H 1S 0.10033 0.11249 0.02016 0.02716 0.02753 157 2S 0.36916 0.49726 -0.09631 -0.32282 0.37564 158 20 H 1S 0.07761 0.12649 0.10360 -0.18032 0.09441 159 2S -0.23413 0.00206 0.21054 0.18630 -0.12713 91 92 93 94 95 V V V V V Eigenvalues -- 0.66459 0.68070 0.68685 0.70076 0.70886 1 1 C 1S -0.00316 -0.01607 -0.00001 -0.00513 -0.00284 2 2S 0.16268 0.05528 0.10544 0.08809 0.02993 3 2PX -0.08054 -0.38604 0.09117 -0.21112 0.00028 4 2PY 0.04066 -0.13155 -0.01749 0.03791 0.00955 5 2PZ 0.06577 0.16795 -0.01797 -0.08015 -0.04226 6 3S -0.16611 -0.27829 -0.20320 0.14984 0.32391 7 3PX 0.10247 0.88675 -0.02839 0.74220 0.07265 8 3PY 0.40226 0.37034 0.34223 -0.68590 -0.31882 9 3PZ -0.04386 -0.20116 0.01835 0.24796 0.20263 10 4XX -0.03283 -0.01263 0.03370 -0.05890 -0.02567 11 4YY 0.01430 -0.02609 0.01214 0.00682 0.02870 12 4ZZ 0.04008 0.02162 -0.02921 0.06909 0.00874 13 4XY -0.01223 -0.07722 0.01665 -0.04846 -0.03065 14 4XZ -0.01090 0.00346 -0.01485 0.00611 0.02290 15 4YZ -0.00850 0.00969 -0.02890 0.02484 0.02318 16 2 C 1S -0.00133 -0.00808 0.01174 -0.02031 -0.01258 17 2S 0.14275 -0.05366 0.03950 0.07742 0.18028 18 2PX -0.04025 -0.02806 0.40306 0.18914 0.13408 19 2PY 0.26682 0.07306 -0.46729 -0.41321 -0.33474 20 2PZ 0.00937 0.05976 -0.10150 -0.31218 -0.05505 21 3S 0.06128 0.30424 -0.74902 0.77954 0.07965 22 3PX 0.19255 0.19255 -1.18862 0.14767 0.08364 23 3PY -0.38994 -0.15868 0.76137 1.59854 1.12865 24 3PZ -0.41753 -0.01530 -0.09588 1.02961 0.43410 25 4XX -0.00126 -0.00419 0.03727 0.03257 0.02067 26 4YY 0.03513 -0.01389 -0.08061 0.00736 0.00750 27 4ZZ -0.01024 0.00600 0.04497 -0.02900 -0.00174 28 4XY 0.01042 0.02874 -0.02212 0.04224 0.03740 29 4XZ 0.01645 -0.00452 -0.08176 0.02855 0.02399 30 4YZ -0.02601 0.00871 0.05979 -0.01739 0.02113 31 3 C 1S 0.02603 0.01604 -0.02126 0.02432 -0.00154 32 2S -0.33442 -0.19543 -0.04717 -0.31513 0.21764 33 2PX -0.21067 -0.18841 0.21406 -0.36556 0.06386 34 2PY -0.15154 0.02210 -0.08483 -0.21487 -0.12122 35 2PZ -0.64568 -0.13729 -0.20481 -0.14782 0.31403 36 3S 0.22290 -0.31689 0.18996 0.79339 -0.57541 37 3PX 0.75112 0.51741 -0.51779 1.60302 0.31348 38 3PY 0.05028 0.09082 -0.87705 1.39262 0.80851 39 3PZ 1.75028 0.91766 0.22807 -0.10891 -1.03579 40 4XX -0.00434 0.00751 -0.05444 -0.01580 0.01333 41 4YY -0.08042 -0.04781 0.05160 0.00752 0.03739 42 4ZZ 0.04617 0.00783 -0.01795 -0.01183 -0.02897 43 4XY 0.02465 0.01321 -0.00966 -0.00231 -0.00409 44 4XZ 0.04719 0.04124 -0.00281 0.03932 -0.04220 45 4YZ 0.02927 0.02669 0.04241 -0.01207 -0.02027 46 4 C 1S -0.01031 0.00506 -0.01548 -0.00748 0.00041 47 2S 0.26983 -0.19885 -0.06515 -0.06723 0.08547 48 2PX 0.06531 -0.04532 0.09883 -0.05534 -0.01155 49 2PY 0.11730 0.19552 -0.08549 -0.22704 -0.05264 50 2PZ -0.22050 0.07860 -0.31702 0.16627 0.14252 51 3S -0.42386 0.33210 0.41523 -0.21599 -0.67203 52 3PX -0.43773 -0.15481 0.53357 -0.29984 -0.16112 53 3PY -1.33085 -1.33554 -0.12774 1.42882 0.46424 54 3PZ 0.72977 -0.30715 1.20990 -0.95689 -0.40577 55 4XX -0.03802 -0.00622 -0.00716 0.01778 -0.07491 56 4YY 0.06727 -0.01493 -0.03225 -0.02154 0.00940 57 4ZZ -0.00591 0.00506 0.01831 -0.02385 0.05674 58 4XY -0.00473 0.03690 0.02291 0.00686 0.01342 59 4XZ -0.00240 0.00182 -0.02520 -0.01303 0.03170 60 4YZ 0.03644 0.02468 -0.02291 -0.01305 0.05223 61 5 C 1S 0.01354 -0.00397 -0.00109 -0.00425 -0.00427 62 2S 0.12274 -0.12479 0.02249 0.05195 0.09900 63 2PX -0.25358 0.41492 -0.01220 -0.10038 0.00363 64 2PY -0.08703 -0.51774 -0.24007 0.38117 -0.06451 65 2PZ 0.03009 -0.46417 -0.05407 0.05210 -0.14357 66 3S -0.32937 0.23515 0.58353 -0.64851 -0.48075 67 3PX 1.08103 -0.99157 0.52051 -0.25380 0.06251 68 3PY 0.42949 1.65372 0.26091 -1.32678 0.09627 69 3PZ 0.23483 0.86928 0.46139 -0.30097 0.27432 70 4XX 0.00790 0.00281 -0.01480 0.00898 0.03254 71 4YY 0.01848 0.06246 0.06063 -0.01117 0.05693 72 4ZZ 0.00210 -0.08345 -0.02583 -0.00160 -0.08301 73 4XY -0.01650 -0.01598 -0.00102 0.00894 -0.02512 74 4XZ -0.00259 0.02522 0.03672 0.00449 0.03020 75 4YZ -0.00093 -0.03395 -0.02486 0.06372 -0.03613 76 6 C 1S 0.01025 -0.00872 0.01614 -0.00220 -0.00269 77 2S 0.07421 0.06710 -0.15716 -0.02698 0.00564 78 2PX 0.05347 -0.06351 0.14459 -0.10126 -0.04289 79 2PY -0.04147 0.10097 -0.05315 0.03375 0.02403 80 2PZ 0.20988 0.03946 0.24561 -0.08230 0.31924 81 3S 0.29418 -0.21234 0.39297 0.06237 0.28370 82 3PX 0.24487 0.10397 -0.47111 -0.12784 -0.03921 83 3PY 0.48639 -0.47414 0.31202 -0.31607 0.03195 84 3PZ -0.65890 -0.29883 -0.85161 0.38257 -0.74018 85 4XX 0.02447 -0.01492 0.04853 -0.04442 0.01208 86 4YY 0.01864 0.01615 -0.04678 0.01963 0.00116 87 4ZZ -0.01347 -0.00216 -0.00593 0.01841 0.00106 88 4XY 0.00256 0.02268 -0.02244 -0.00987 0.01588 89 4XZ -0.01205 -0.00653 0.00657 -0.03502 0.03727 90 4YZ 0.01796 -0.00933 -0.01191 -0.03453 -0.05686 91 7 H 1S 0.08993 -0.08813 0.07561 -0.09507 0.04683 92 2S -0.19138 -0.04869 -0.69570 0.25693 -0.53640 93 8 H 1S 0.13508 -0.12580 0.04848 -0.01009 -0.29431 94 2S 0.16954 0.33998 0.00450 -0.15060 0.51027 95 9 H 1S 0.12527 -0.42440 -0.16770 0.01554 -0.37853 96 2S -0.02078 1.22284 0.38972 -0.24230 0.63081 97 10 H 1S 0.18574 0.21409 0.24988 -0.09519 0.15410 98 2S -0.03572 -1.48923 -0.39717 0.88252 -0.26653 99 11 C 1S 0.01263 -0.00438 0.00398 -0.00034 -0.00212 100 2S -0.09404 -0.16318 -0.03671 -0.15180 0.21653 101 2PX -0.41731 0.19414 0.10277 0.06515 -0.39836 102 2PY 0.13101 -0.20902 0.02199 -0.01418 0.14047 103 2PZ 0.16309 -0.08598 -0.07463 -0.17127 0.43747 104 3S 0.78226 1.00742 -0.34375 -0.05001 -0.43197 105 3PX 0.54999 -0.75216 -0.04218 0.25376 0.88882 106 3PY -0.52164 0.24841 0.19129 0.16858 -0.30167 107 3PZ -0.75643 0.08486 -0.17667 0.41766 -0.76068 108 4XX 0.02734 -0.02862 0.00991 0.00803 0.01430 109 4YY -0.00478 0.03563 -0.00449 0.00187 -0.01243 110 4ZZ -0.01668 -0.02751 -0.01938 -0.03888 0.03045 111 4XY 0.04742 -0.00780 -0.04006 -0.06790 0.07534 112 4XZ 0.00872 -0.00399 -0.03919 0.00044 0.03232 113 4YZ -0.04912 0.00951 0.04654 0.04215 -0.09048 114 12 H 1S 0.15159 -0.09435 -0.06366 0.04249 0.06763 115 2S -0.24594 0.30547 0.27372 -0.31990 -0.28385 116 13 H 1S 0.17360 -0.03223 -0.14192 -0.31419 0.23692 117 2S -0.56814 0.00267 0.10794 0.37290 -0.72863 118 14 H 1S -0.14500 0.07291 0.29053 0.26376 -0.48268 119 2S 0.78606 -0.55655 -0.35953 -0.48984 1.36281 120 15 Br 1S -0.00164 0.00156 -0.00793 0.00036 -0.00085 121 2S 0.01299 -0.01401 0.04993 -0.00411 0.00598 122 3S -0.02027 0.02529 -0.05431 0.00938 -0.00812 123 4S -0.02132 0.01549 -0.12731 -0.00062 -0.01196 124 5S 0.17951 -0.30031 0.59761 -0.18166 0.15661 125 6S -0.21773 0.57193 -0.80594 0.30509 -0.38218 126 7PX -0.01468 0.00838 -0.02275 0.01008 0.00661 127 7PY 0.01290 -0.01808 0.01493 0.01649 0.01337 128 7PZ -0.00022 -0.00810 0.01258 -0.01292 -0.00760 129 8PX 0.04800 -0.02770 0.07431 -0.03349 -0.02172 130 8PY -0.04223 0.05926 -0.04881 -0.05389 -0.04393 131 8PZ 0.00044 0.02666 -0.04139 0.04255 0.02485 132 9PX -0.18207 0.11937 -0.29023 0.16255 0.08982 133 9PY 0.16864 -0.23217 0.19026 0.21456 0.18783 134 9PZ 0.01557 -0.11105 0.17955 -0.17501 -0.09866 135 10PX 0.05843 -0.15617 0.35457 -0.28911 -0.05108 136 10PY -0.21350 0.18640 -0.21165 -0.34622 -0.35341 137 10PZ -0.01453 0.16995 -0.27465 0.05978 0.05846 138 11XX 0.00097 -0.01470 0.02219 -0.05037 -0.01556 139 11YY 0.02337 -0.01252 0.01747 0.01793 0.01792 140 11ZZ 0.00355 -0.00763 0.02905 0.02017 0.00831 141 11XY -0.01609 0.01724 -0.01599 -0.02932 -0.02361 142 11XZ -0.00871 0.02085 -0.04179 0.04123 0.02147 143 11YZ 0.01795 -0.01247 0.01594 0.01456 0.01243 144 12XX 0.16291 -0.11301 0.11963 0.18339 0.14016 145 12YY -0.00402 -0.15914 0.14211 -0.19078 -0.02196 146 12ZZ 0.07658 -0.15325 0.07864 -0.27866 0.02513 147 12XY 0.07335 -0.04642 0.06824 0.15669 0.13456 148 12XZ 0.02156 -0.11427 0.22062 -0.18996 -0.09802 149 12YZ -0.09948 0.05154 -0.08185 -0.10692 -0.08503 150 16 H 1S 0.48273 0.18521 0.02682 0.13536 -0.24209 151 2S -1.69070 -0.87519 0.05936 -0.87158 0.83965 152 17 H 1S -0.09743 -0.03946 0.55028 -0.17593 -0.09785 153 2S 0.44538 0.06781 -1.04751 -0.57364 -0.23907 154 18 H 1S 0.14661 -0.14437 -0.23611 -0.15157 -0.13030 155 2S -0.33268 -0.07996 1.15349 0.68007 0.72321 156 19 H 1S 0.10033 0.12291 -0.00524 0.09510 -0.02202 157 2S 0.00692 -0.43279 0.30857 -0.50598 -0.11688 158 20 H 1S -0.00364 -0.30307 0.19081 -0.30787 -0.15915 159 2S 0.35244 0.93340 -0.06213 0.50120 0.09253 96 97 98 99 100 V V V V V Eigenvalues -- 0.72125 0.74763 0.75288 0.75939 0.76940 1 1 C 1S -0.00161 -0.01702 0.00040 -0.01348 0.01017 2 2S -0.04292 -0.01597 -0.01536 0.09513 0.01801 3 2PX -0.15219 0.28565 0.02772 0.33694 -0.21724 4 2PY -0.10738 -0.16822 0.04297 -0.12905 -0.01530 5 2PZ 0.10305 -0.35246 -0.03066 -0.24622 0.21777 6 3S -0.14718 0.01368 0.15114 -0.15405 -0.74595 7 3PX 0.30101 -0.49480 -0.12248 -0.65231 0.47884 8 3PY 0.15445 0.31483 -0.02246 0.38257 0.05314 9 3PZ 0.04610 0.88367 -0.01641 0.46128 -0.64318 10 4XX 0.01779 0.05510 -0.01950 0.03586 0.01936 11 4YY -0.02074 -0.01585 0.01515 -0.02347 -0.03912 12 4ZZ -0.00688 -0.05415 0.00510 -0.01196 0.00285 13 4XY -0.01056 0.04041 0.02190 0.02485 -0.04139 14 4XZ 0.01965 0.05340 -0.00096 0.04033 -0.06714 15 4YZ 0.00345 -0.07809 -0.01000 -0.05905 0.04564 16 2 C 1S -0.01324 -0.00362 0.00030 -0.00823 0.01490 17 2S 0.14237 -0.27139 0.16337 -0.05395 -0.62390 18 2PX -0.05970 0.06503 -0.14569 0.15353 0.21908 19 2PY -0.03438 -0.01299 0.04855 -0.13672 0.03291 20 2PZ 0.06616 -0.09176 0.19176 -0.10966 -0.30790 21 3S -0.17982 0.21649 -0.31694 0.62506 1.27932 22 3PX 0.20005 0.11915 0.26411 0.15415 -0.79801 23 3PY 0.00566 -0.34755 0.01546 0.12519 -0.35107 24 3PZ -0.01017 0.48388 -0.39921 0.32596 0.15750 25 4XX -0.00093 -0.06458 0.02892 -0.00652 -0.01041 26 4YY -0.04075 -0.03873 0.02785 -0.05293 -0.04453 27 4ZZ 0.04823 0.05377 -0.02671 0.05337 -0.02380 28 4XY 0.05085 0.00943 0.01840 0.05676 -0.06278 29 4XZ -0.01355 -0.05536 0.03156 -0.03045 -0.06546 30 4YZ 0.02555 -0.00142 -0.02183 0.03311 0.03815 31 3 C 1S 0.00294 -0.00811 -0.00691 0.00813 0.00340 32 2S -0.02417 -0.45159 0.12452 -0.07937 -0.02716 33 2PX 0.05575 -0.01614 -0.03332 -0.15092 0.01708 34 2PY -0.08380 -0.02915 -0.06320 -0.12090 -0.02576 35 2PZ 0.01996 -0.17853 0.10943 0.01818 -0.04952 36 3S -0.47903 0.73744 -1.10829 -0.10912 0.08021 37 3PX 0.00422 0.01679 0.26768 0.22439 -0.69955 38 3PY 0.15321 -0.00797 -0.39337 0.89413 -0.14676 39 3PZ 0.21249 0.47476 -0.07218 0.04760 0.56961 40 4XX -0.01757 -0.01703 0.02560 -0.01041 -0.05108 41 4YY -0.02028 -0.06120 0.00992 -0.00232 0.02215 42 4ZZ 0.02272 0.00704 -0.05094 -0.00066 0.02087 43 4XY 0.03467 -0.01099 0.01451 0.02373 -0.00995 44 4XZ 0.00006 0.06688 -0.02190 -0.01419 -0.01699 45 4YZ 0.01758 0.02485 0.01431 0.01368 0.03585 46 4 C 1S 0.00510 0.00558 0.00860 0.01083 0.01682 47 2S 0.08958 -0.04657 0.11953 0.05021 0.19705 48 2PX 0.00710 -0.02993 0.01531 -0.12548 -0.30912 49 2PY 0.16725 0.21390 0.15527 0.12097 0.02729 50 2PZ -0.02825 0.04446 -0.27329 0.13346 0.09390 51 3S -0.34280 -0.45194 -0.30695 -0.69952 -0.02877 52 3PX -0.38588 0.14172 0.23810 -0.04261 1.07924 53 3PY -1.10080 -1.07384 -0.94050 -0.27910 -0.14330 54 3PZ 0.02000 -0.07011 1.25724 -0.56588 -0.10568 55 4XX 0.03288 0.00633 -0.00803 0.02841 0.03957 56 4YY 0.02148 -0.01920 0.02634 -0.00074 0.00533 57 4ZZ -0.04270 0.00098 0.00636 -0.02258 0.01752 58 4XY 0.00051 0.04590 0.01029 -0.01100 -0.00661 59 4XZ 0.01680 0.00741 0.02400 -0.00646 0.04238 60 4YZ -0.00769 -0.00128 -0.00577 0.02723 -0.02126 61 5 C 1S 0.00016 -0.02015 -0.01022 0.00296 -0.00897 62 2S -0.14787 0.31193 0.28267 -0.52824 0.34896 63 2PX -0.02428 -0.04642 0.13248 0.16070 0.17556 64 2PY 0.06907 0.19684 0.08218 -0.28825 0.06692 65 2PZ 0.21228 -0.25268 -0.19571 0.16782 -0.08331 66 3S 0.44693 -0.64061 0.11577 1.30214 -0.07664 67 3PX 0.05423 0.30474 0.37827 -0.55913 -0.73210 68 3PY 0.69242 0.15480 -0.04837 0.66039 0.04754 69 3PZ -0.37504 0.56312 0.59109 -0.24964 0.47642 70 4XX -0.01361 0.07387 0.01833 -0.05415 0.03973 71 4YY -0.09330 -0.04976 0.05305 -0.03366 -0.05932 72 4ZZ 0.09046 0.00554 -0.02349 0.01237 0.07242 73 4XY 0.01507 0.03837 -0.01813 -0.04734 0.00724 74 4XZ -0.06012 0.00806 0.06561 -0.03254 0.02551 75 4YZ -0.06383 -0.04854 -0.04559 0.00169 -0.00695 76 6 C 1S -0.00804 -0.01507 0.00037 0.00685 0.01530 77 2S 0.02887 0.04320 -0.05083 -0.10510 -0.07947 78 2PX -0.10468 -0.17084 0.13677 0.09974 0.02561 79 2PY 0.32930 0.08651 -0.08513 -0.02891 0.02458 80 2PZ 0.65099 -0.19982 -0.13467 -0.19918 -0.12085 81 3S 0.04793 -0.03962 0.30634 -0.24450 -0.24980 82 3PX 0.36329 0.30676 -0.32883 -0.03078 0.14096 83 3PY -0.72736 -0.04608 0.36910 -0.04016 -0.56849 84 3PZ -1.27924 0.07300 0.13026 0.31265 0.43079 85 4XX -0.02779 0.01093 0.02925 -0.03563 -0.07086 86 4YY 0.01105 0.05378 -0.00903 -0.01149 -0.01803 87 4ZZ 0.01863 -0.06579 -0.02307 0.02103 0.08437 88 4XY 0.06531 0.02850 -0.03541 -0.02535 0.03212 89 4XZ 0.13562 -0.01956 -0.02090 0.00436 -0.00004 90 4YZ 0.00340 0.01129 0.00346 0.05310 0.02000 91 7 H 1S 0.36286 -0.32731 -0.07655 0.06463 0.27894 92 2S -1.05422 0.49249 0.05079 0.09694 0.03964 93 8 H 1S -0.48653 -0.17625 0.12786 0.17816 0.22247 94 2S 1.44091 0.11008 -0.51498 -0.34866 -0.06179 95 9 H 1S 0.27437 -0.25462 -0.29367 0.30704 0.00385 96 2S -0.71336 0.52768 0.70200 -0.53197 0.42592 97 10 H 1S -0.35341 -0.42044 0.06639 0.22140 -0.30040 98 2S -0.02722 0.52222 0.00846 -0.91142 0.29064 99 11 C 1S -0.01203 -0.01978 -0.00459 0.01565 -0.00238 100 2S -0.01246 0.23746 0.25998 -0.52516 0.21436 101 2PX -0.02750 -0.03069 -0.18651 -0.23052 -0.13263 102 2PY 0.04648 0.16762 0.27033 -0.15432 0.19581 103 2PZ -0.23890 0.02456 -0.40529 -0.03001 0.03200 104 3S 0.81488 0.04966 -0.27479 1.49786 -0.74963 105 3PX -0.23369 -0.24460 0.05262 0.06972 -0.12157 106 3PY -0.30761 -0.39353 -0.31508 0.22156 -0.04263 107 3PZ 0.24670 -0.08989 0.04360 0.03388 0.00015 108 4XX 0.01926 -0.04294 0.11362 -0.00888 -0.01635 109 4YY 0.02891 0.06940 0.04165 -0.02218 0.03342 110 4ZZ -0.04083 0.00806 -0.11904 -0.02405 0.00753 111 4XY -0.00683 0.04050 -0.05770 -0.02801 -0.02125 112 4XZ 0.05424 0.00156 0.13919 0.10331 0.06993 113 4YZ 0.03002 -0.00944 0.01103 -0.05002 -0.04162 114 12 H 1S 0.08680 -0.25335 0.57020 0.52562 0.19329 115 2S -0.28469 0.36839 -0.74320 -0.89923 -0.05889 116 13 H 1S -0.28877 -0.08474 -0.65153 0.12907 -0.05535 117 2S 0.45406 0.10393 0.97769 -0.39680 0.19246 118 14 H 1S -0.03487 -0.25628 -0.10462 -0.07501 -0.30767 119 2S -0.12041 0.36428 0.30731 -0.06655 0.46938 120 15 Br 1S 0.00145 -0.00344 -0.00223 0.00544 0.00456 121 2S -0.00931 0.02151 0.01345 -0.03798 -0.02994 122 3S 0.01079 -0.02248 -0.01351 0.04966 0.03524 123 4S 0.02193 -0.05824 -0.03604 0.08183 0.07223 124 5S -0.15806 0.43072 0.28459 -0.68568 -0.48671 125 6S 0.27004 -0.79703 -0.56184 1.21053 0.88477 126 7PX 0.00032 -0.00834 -0.00470 0.01332 0.01082 127 7PY -0.01299 -0.00526 -0.00307 -0.02270 -0.00625 128 7PZ 0.00619 -0.00774 -0.00031 -0.00972 -0.00118 129 8PX -0.00100 0.02730 0.01548 -0.04407 -0.03568 130 8PY 0.04250 0.01711 0.01020 0.07420 0.02028 131 8PZ -0.02015 0.02539 0.00071 0.03210 0.00397 132 9PX 0.00093 -0.12265 -0.07003 0.20192 0.16050 133 9PY -0.16742 -0.05060 -0.04595 -0.28614 -0.06405 134 9PZ 0.07339 -0.09685 0.01789 -0.14600 -0.02886 135 10PX 0.01467 0.33132 0.21059 -0.37860 -0.38710 136 10PY 0.19242 -0.11114 0.03303 0.30425 -0.03631 137 10PZ -0.04132 0.08011 -0.18354 0.29463 0.24790 138 11XX 0.01863 0.02358 0.00706 -0.03968 -0.03715 139 11YY -0.01480 0.01349 -0.01524 -0.00370 0.01618 140 11ZZ -0.01715 -0.00798 0.02424 -0.02267 -0.02477 141 11XY 0.00912 -0.00118 0.00474 0.01378 0.00502 142 11XZ -0.00820 0.00971 -0.01858 0.03033 0.01351 143 11YZ 0.00862 0.00270 0.00906 0.00152 -0.00512 144 12XX -0.16911 0.00681 0.04721 -0.10442 0.02238 145 12YY 0.00670 0.05819 0.17847 -0.31970 -0.33828 146 12ZZ 0.03667 0.19493 -0.04155 -0.19511 -0.03232 147 12XY -0.02812 0.05328 -0.01670 -0.05044 -0.00848 148 12XZ 0.03145 -0.03230 0.12257 -0.17883 -0.11658 149 12YZ -0.04746 -0.03115 -0.06710 -0.02183 0.03079 150 16 H 1S 0.03116 0.23664 -0.18959 0.00831 -0.06942 151 2S -0.11502 -0.81450 0.37351 -0.10242 -0.01220 152 17 H 1S -0.01675 0.11272 -0.21188 0.07109 0.54778 153 2S 0.01919 -0.51748 0.65112 -0.43975 -1.14815 154 18 H 1S -0.27440 -0.21879 0.02223 -0.32417 0.20158 155 2S 0.31828 -0.18665 0.00225 0.31286 -0.41842 156 19 H 1S -0.06299 -0.48594 -0.04421 -0.31551 0.40315 157 2S -0.06044 1.19729 0.06903 0.94742 -0.74338 158 20 H 1S -0.07770 0.10365 0.03774 0.09495 -0.01457 159 2S 0.27216 -0.48884 -0.12972 -0.37206 0.47035 101 102 103 104 105 V V V V V Eigenvalues -- 0.78230 0.79766 0.80605 0.82396 0.84946 1 1 C 1S -0.01035 0.01020 -0.01466 0.01618 0.02363 2 2S 0.07899 -0.27037 0.50757 -0.80384 0.65117 3 2PX 0.32414 -0.12126 -0.17757 0.34826 -0.06146 4 2PY 0.17467 0.04217 -0.24291 0.42672 -0.09245 5 2PZ -0.14412 0.09840 -0.15106 0.12890 0.00191 6 3S 0.07591 0.59105 -1.02320 2.25162 -1.36157 7 3PX -0.52955 0.22084 0.16106 -0.62401 0.43521 8 3PY -0.61830 -0.05377 0.35610 -0.69626 0.46617 9 3PZ 0.27427 -0.12354 0.47807 -0.26175 -0.08190 10 4XX -0.02478 0.02013 -0.03206 -0.00175 0.05938 11 4YY 0.06128 -0.00326 0.06390 -0.02759 0.02273 12 4ZZ -0.04187 -0.03646 0.03370 -0.05622 0.03157 13 4XY 0.03340 -0.01767 -0.06549 0.01580 -0.01186 14 4XZ 0.03390 -0.03147 0.02698 -0.04620 0.02402 15 4YZ 0.02954 0.00347 -0.02405 0.03246 -0.06145 16 2 C 1S 0.01118 0.00776 0.01834 -0.01093 0.02238 17 2S -0.61857 -0.12612 -0.41310 0.04991 0.59727 18 2PX 0.11592 -0.06240 -0.00798 0.10537 0.20217 19 2PY 0.32253 -0.01334 0.07591 0.02671 -0.19503 20 2PZ -0.39365 0.03381 -0.15100 -0.14605 -0.03801 21 3S 2.01042 -0.30383 0.78303 0.06438 -1.22576 22 3PX -0.02168 -0.11654 0.18751 -0.14661 -0.68271 23 3PY -0.05757 -0.20118 0.08281 -0.02916 0.41905 24 3PZ 0.75634 0.07229 0.24721 0.38764 -0.15585 25 4XX -0.08216 0.00638 -0.00562 0.00190 -0.00664 26 4YY 0.06277 -0.01477 0.01485 -0.02009 0.05515 27 4ZZ -0.04538 -0.01359 -0.04380 0.00432 0.05187 28 4XY -0.03611 -0.03153 -0.05601 0.01390 0.03568 29 4XZ 0.00567 -0.04405 -0.00188 -0.03646 0.01486 30 4YZ -0.03860 -0.00221 0.03548 -0.02783 0.05644 31 3 C 1S 0.01159 -0.02060 -0.00977 0.01038 0.04664 32 2S 0.09264 -0.10124 0.14729 -0.12827 0.53388 33 2PX -0.13959 0.10153 0.06807 -0.09904 0.00014 34 2PY 0.01184 -0.02694 -0.00146 0.01162 0.01466 35 2PZ 0.08115 0.05923 0.03409 -0.05612 0.07640 36 3S -0.94362 0.30717 -0.69314 0.13704 -1.08647 37 3PX 0.53211 -0.46921 0.03861 -0.02560 -0.54625 38 3PY 0.11404 -0.38389 -0.19001 0.09886 -0.16470 39 3PZ -0.01664 -0.41735 -0.09295 0.15311 0.29884 40 4XX 0.03926 -0.02381 0.00368 -0.01881 0.05538 41 4YY -0.03255 0.03955 0.00513 -0.01106 -0.04725 42 4ZZ -0.01467 -0.03853 -0.00512 0.02037 0.09362 43 4XY -0.02314 -0.01592 -0.03954 0.02327 0.03959 44 4XZ -0.01325 0.01064 0.00086 0.02199 -0.06750 45 4YZ 0.00446 0.02421 0.00190 0.03016 -0.04894 46 4 C 1S 0.00071 -0.01193 -0.00416 0.00575 0.03887 47 2S -0.06566 -0.03420 0.02061 0.02642 0.68091 48 2PX 0.16794 -0.08629 -0.01932 -0.05126 0.09330 49 2PY 0.01871 -0.02207 0.02027 0.05021 0.03817 50 2PZ 0.00474 -0.12083 -0.09888 0.02187 0.05069 51 3S 0.17301 -0.07850 -0.13382 -0.20262 -0.91646 52 3PX -1.10532 0.84206 0.36463 0.02311 -0.54944 53 3PY -0.34221 0.26115 -0.22541 -0.10736 -0.14116 54 3PZ 0.07041 0.71161 0.59876 0.06179 0.02261 55 4XX -0.03931 -0.01476 0.00105 -0.02580 0.04468 56 4YY 0.00968 -0.04218 0.01819 0.01147 0.12422 57 4ZZ 0.02503 0.03507 -0.02107 0.01038 -0.04542 58 4XY -0.02994 -0.00146 0.03052 0.00327 -0.06255 59 4XZ -0.00305 -0.01086 -0.02605 0.00140 0.03550 60 4YZ 0.03502 -0.02779 -0.00373 0.04242 0.02821 61 5 C 1S -0.00490 0.00087 0.01718 0.00584 0.01776 62 2S 0.22464 0.07669 -0.55882 -0.33378 0.61059 63 2PX -0.03361 -0.10556 -0.01870 0.10732 -0.05295 64 2PY -0.03206 0.09062 -0.09820 -0.11005 -0.15837 65 2PZ -0.03779 -0.05383 0.21240 0.15905 -0.03119 66 3S -0.95355 0.25909 1.50237 1.14870 -1.02158 67 3PX 0.31943 0.59127 0.42713 -0.30296 0.16852 68 3PY 0.13363 -0.20862 0.18896 0.01108 0.42219 69 3PZ -0.26811 0.33861 -0.10733 -0.25553 0.05057 70 4XX 0.03360 0.05501 -0.04599 0.00682 0.04164 71 4YY 0.02720 -0.01128 0.01232 0.02194 0.00514 72 4ZZ -0.05201 -0.01125 -0.01522 -0.05325 0.05904 73 4XY -0.00183 0.03593 -0.04774 -0.03358 0.04971 74 4XZ 0.00095 0.01943 -0.02438 -0.00712 -0.00424 75 4YZ -0.01675 -0.00948 0.03976 0.01295 -0.01123 76 6 C 1S -0.00255 -0.02031 -0.01629 -0.01266 0.02058 77 2S -0.10906 0.59720 0.38047 0.60667 0.80757 78 2PX 0.16008 -0.41546 -0.25737 -0.14508 -0.07015 79 2PY 0.06280 0.09188 0.01750 0.06973 0.01718 80 2PZ 0.36279 -0.11415 -0.03399 -0.01899 -0.07847 81 3S 0.96219 -1.30999 -0.75680 -1.69984 -1.31318 82 3PX -0.08847 0.63523 0.48288 0.23717 0.35624 83 3PY -0.02398 -0.04479 0.06704 -0.11270 -0.08803 84 3PZ -0.69809 0.18284 -0.18421 0.14807 0.08664 85 4XX 0.02092 0.04317 -0.00425 0.02213 0.06290 86 4YY 0.00005 0.06578 0.07979 0.01572 0.09483 87 4ZZ -0.01804 -0.03900 -0.03517 0.01230 -0.00919 88 4XY 0.01043 0.04123 -0.03033 0.00937 0.02644 89 4XZ 0.06071 -0.01602 -0.02322 0.00632 -0.02653 90 4YZ -0.04794 -0.04478 -0.02408 -0.03569 0.00135 91 7 H 1S 0.18807 -0.43322 -0.37645 -0.21586 -0.11013 92 2S -0.80042 0.98669 0.61245 0.58863 0.72965 93 8 H 1S -0.25009 -0.39384 -0.18909 -0.28027 0.03877 94 2S 0.46110 0.79509 0.53914 0.68322 0.41546 95 9 H 1S -0.27386 -0.08735 0.36048 0.09863 0.06257 96 2S 0.20225 0.12147 -0.75766 -0.33710 0.15963 97 10 H 1S 0.03514 -0.10647 0.40526 0.33798 -0.06795 98 2S 0.06398 0.41696 -0.69546 -0.66506 0.22341 99 11 C 1S 0.00373 0.02538 -0.00683 -0.00970 0.02587 100 2S -0.24814 -0.83752 0.37401 0.47734 0.44675 101 2PX -0.00268 -0.30705 0.05857 0.15465 0.06325 102 2PY -0.21682 -0.12947 0.20858 0.10169 -0.09599 103 2PZ -0.20640 -0.10704 0.02780 0.02787 -0.18608 104 3S 1.16025 1.41070 -1.01540 -1.06845 -0.55896 105 3PX 0.09902 0.63177 -0.13557 -0.43452 -0.17238 106 3PY 0.04441 0.51523 -0.22136 -0.14609 -0.29423 107 3PZ 0.18738 0.11152 -0.21388 -0.20618 0.44087 108 4XX 0.05160 -0.03094 0.02196 0.03978 0.07275 109 4YY -0.01952 -0.06689 0.02852 0.04737 0.00918 110 4ZZ -0.05207 -0.00901 -0.00740 -0.02880 0.00429 111 4XY -0.00459 -0.05671 0.00215 0.00738 0.03822 112 4XZ -0.02840 0.01762 0.03760 0.01604 -0.03288 113 4YZ 0.01003 -0.04498 0.01841 0.00974 0.02739 114 12 H 1S 0.09485 0.47399 -0.04463 -0.10134 0.04480 115 2S -0.38541 -1.05429 0.26586 0.56800 0.06731 116 13 H 1S -0.01893 0.31730 -0.26380 -0.27289 0.15206 117 2S -0.04655 -0.77821 0.46790 0.51875 0.47134 118 14 H 1S 0.25983 0.26812 -0.17306 -0.15817 0.19982 119 2S -0.51177 -0.48704 0.46172 0.31969 -0.10434 120 15 Br 1S 0.00498 -0.00163 -0.00187 0.00302 0.00656 121 2S -0.03361 0.01363 0.01375 -0.02390 -0.04532 122 3S 0.04143 -0.02190 -0.01945 0.03721 0.05666 123 4S 0.07791 -0.02310 -0.02690 0.04010 0.10754 124 5S -0.66267 0.38644 0.29762 -0.60801 -1.18450 125 6S 1.19591 -0.82242 -0.57688 1.21291 2.44178 126 7PX 0.01731 -0.01311 -0.00605 0.01675 0.01383 127 7PY 0.00082 0.00117 0.00364 0.00139 -0.01048 128 7PZ -0.01178 0.00295 0.00576 -0.00206 -0.00543 129 8PX -0.05686 0.04301 0.02003 -0.05540 -0.04564 130 8PY -0.00234 -0.00398 -0.01192 -0.00440 0.03461 131 8PZ 0.03876 -0.00983 -0.01912 0.00708 0.01817 132 9PX 0.24432 -0.18310 -0.08969 0.25073 0.22588 133 9PY -0.01519 0.02640 0.04826 0.00966 -0.17504 134 9PZ -0.16799 0.05404 0.08986 -0.04559 -0.11448 135 10PX -0.44720 0.37462 0.16659 -0.47473 -0.76460 136 10PY 0.17977 -0.10276 -0.09350 0.00619 0.57762 137 10PZ 0.27652 -0.18058 -0.18653 0.13528 0.57929 138 11XX -0.03118 0.02203 0.01473 -0.03627 -0.02745 139 11YY -0.03072 0.00571 0.00412 -0.00227 -0.03280 140 11ZZ 0.00724 0.00389 0.00743 -0.01250 -0.01746 141 11XY 0.00132 -0.00854 0.00148 -0.00147 0.02532 142 11XZ 0.03563 -0.02617 -0.01578 0.01677 0.04648 143 11YZ -0.00783 0.00008 0.01611 -0.00746 -0.00948 144 12XX -0.11513 0.06676 0.07068 -0.11090 -0.30024 145 12YY -0.09314 0.16098 0.11771 -0.30853 -0.29208 146 12ZZ -0.33314 0.17642 0.10758 -0.24831 -0.35788 147 12XY -0.02729 0.05151 -0.00721 0.00651 -0.20337 148 12XZ -0.19768 0.16444 0.08846 -0.09776 -0.33256 149 12YZ 0.04988 -0.01166 -0.09357 0.03655 0.10275 150 16 H 1S -0.01807 -0.13426 -0.13847 0.18285 0.12396 151 2S 0.03421 0.50339 0.27378 -0.36883 0.20593 152 17 H 1S 0.13100 0.15378 0.29406 -0.00892 0.07228 153 2S -0.70714 -0.21640 -0.50481 -0.28644 -0.07094 154 18 H 1S 0.57431 0.02921 0.35499 -0.11134 0.05562 155 2S -1.14176 -0.08782 -0.49871 0.03640 0.75198 156 19 H 1S -0.25008 0.17441 -0.20243 0.38616 -0.01257 157 2S 0.32896 -0.43710 0.61567 -0.91123 0.34098 158 20 H 1S 0.01414 0.10424 -0.46087 0.47271 0.21115 159 2S -0.59414 -0.07922 0.85769 -1.39495 0.58467 106 107 108 109 110 V V V V V Eigenvalues -- 0.90985 0.97464 1.01897 1.09343 1.15054 1 1 C 1S 0.00310 0.03341 0.01374 0.01859 -0.01598 2 2S -0.24560 0.66894 -0.03765 0.44745 -0.24647 3 2PX -0.19647 -0.21013 -0.08179 0.14898 -0.00234 4 2PY 0.01322 -0.07116 0.04638 0.15921 -0.01021 5 2PZ 0.02184 0.10963 -0.01767 -0.00541 -0.02479 6 3S -0.24346 -2.30224 -0.64862 -0.58958 0.70243 7 3PX 1.41228 1.13398 0.29363 -0.14753 -0.01166 8 3PY -0.56013 0.21984 0.14643 -0.55211 0.12210 9 3PZ -0.00500 -1.40294 0.15933 1.11972 -0.12966 10 4XX -0.01584 0.06567 0.04911 -0.02224 -0.02932 11 4YY -0.01418 0.09527 -0.10689 0.00387 -0.01827 12 4ZZ -0.01715 -0.06473 0.04605 0.08341 0.00986 13 4XY 0.10097 0.13753 -0.03928 -0.01644 -0.00523 14 4XZ -0.04035 0.06289 -0.06962 0.00846 0.00059 15 4YZ -0.07531 -0.00235 -0.14366 -0.04290 -0.01280 16 2 C 1S 0.00592 0.01214 -0.00109 0.05745 0.03103 17 2S -0.01934 0.30851 0.03536 0.94674 0.34859 18 2PX 0.20059 0.01034 0.09396 0.07743 0.01858 19 2PY -0.27708 0.12411 0.22495 -0.00130 0.07815 20 2PZ 0.05190 -0.02454 -0.08386 -0.04294 -0.07925 21 3S -0.93122 -0.31890 1.49667 -2.97831 -0.81466 22 3PX -1.34098 -1.39935 0.62449 -0.03401 0.12500 23 3PY 1.20590 -0.55859 -0.02846 0.14454 -0.31942 24 3PZ 0.01002 -0.52321 -0.47614 0.11081 -0.19210 25 4XX -0.06591 -0.02891 0.02679 0.01597 0.04219 26 4YY 0.14475 0.03425 0.05740 0.06021 0.03608 27 4ZZ -0.10356 0.04561 -0.06333 0.04555 -0.02616 28 4XY -0.02286 0.02652 0.07281 0.00766 0.03494 29 4XZ 0.06814 0.00896 0.03177 0.00743 0.04160 30 4YZ -0.01220 -0.06794 0.14776 -0.06759 0.10938 31 3 C 1S -0.00907 -0.01760 -0.00508 0.02030 0.06257 32 2S -0.13097 -0.07291 0.22534 0.39214 1.08246 33 2PX -0.06274 -0.19045 -0.19544 0.16410 0.01213 34 2PY 0.09383 0.01746 -0.21924 0.06123 0.00952 35 2PZ -0.04284 -0.27317 -0.24891 0.14314 -0.14617 36 3S 0.09510 1.39003 -0.58614 -2.28153 -2.81952 37 3PX 0.24809 0.18589 2.26476 -0.90194 -0.58206 38 3PY -1.27527 -0.88962 1.36104 -1.51246 -0.63654 39 3PZ 0.56435 0.96765 1.70168 0.27014 1.06182 40 4XX 0.06468 0.02530 0.12708 0.11416 -0.09648 41 4YY -0.08839 0.08647 0.03458 -0.03165 -0.07357 42 4ZZ -0.00871 -0.13505 -0.16413 -0.03419 0.26579 43 4XY 0.01374 -0.02366 -0.01321 -0.02714 0.21339 44 4XZ -0.03173 -0.00681 -0.09231 0.11523 -0.10173 45 4YZ -0.08156 -0.00484 -0.08754 0.12410 -0.10491 46 4 C 1S 0.00321 -0.03979 -0.00124 -0.06731 0.01638 47 2S 0.07319 -0.54414 -0.03109 -1.24182 0.21191 48 2PX -0.20968 -0.23309 0.30545 -0.01163 -0.03594 49 2PY -0.05929 -0.20010 0.19590 0.30556 0.02971 50 2PZ -0.03243 0.01668 0.15432 0.06189 -0.05785 51 3S -0.12899 2.90420 0.17170 3.22307 -0.70004 52 3PX 0.86753 0.49393 -2.21545 0.49522 0.16921 53 3PY -0.87239 0.72242 -1.55308 -2.12010 -1.49648 54 3PZ 0.66076 -0.39596 -1.42455 0.66028 0.89964 55 4XX 0.07446 -0.06023 -0.06726 0.02293 -0.19153 56 4YY 0.02839 -0.13348 0.02671 -0.16991 0.23149 57 4ZZ -0.09954 0.13013 0.03359 0.05521 -0.03890 58 4XY -0.05831 0.00144 0.07985 0.06180 -0.18122 59 4XZ 0.04236 -0.03573 -0.03680 -0.14714 0.12568 60 4YZ -0.06772 -0.05620 0.01320 0.08024 0.05300 61 5 C 1S -0.02238 -0.00134 -0.01379 -0.01643 -0.03937 62 2S -0.36240 0.02622 -0.44142 -0.19168 -0.57421 63 2PX 0.07749 0.09619 -0.11416 0.03794 -0.00609 64 2PY -0.35077 0.03415 0.08883 0.11557 0.13509 65 2PZ -0.06381 0.09722 -0.18336 -0.06182 -0.04504 66 3S 2.00018 0.48545 -0.47830 0.53681 1.93135 67 3PX -0.13524 -1.64452 -0.39982 -0.34925 0.35318 68 3PY 1.20426 -0.94450 0.51418 0.43743 -0.16716 69 3PZ 0.85581 -0.89317 -0.30555 0.38479 0.06869 70 4XX -0.06415 0.05205 0.01473 0.04310 -0.00954 71 4YY -0.06207 0.00754 -0.06516 -0.06267 0.02818 72 4ZZ 0.07640 -0.05492 -0.02376 -0.00546 -0.07410 73 4XY 0.07156 -0.02961 -0.04870 -0.04617 -0.05495 74 4XZ 0.03053 -0.01506 -0.12292 -0.11212 0.03497 75 4YZ 0.01575 -0.04044 -0.05820 -0.05923 -0.00059 76 6 C 1S -0.02501 0.02614 -0.00692 0.00884 0.00440 77 2S -0.32436 0.51493 -0.17854 0.21384 -0.15596 78 2PX 0.08308 -0.03007 -0.03777 0.11532 -0.14070 79 2PY 0.06668 0.03131 0.11790 0.07966 -0.02112 80 2PZ 0.20236 -0.21180 -0.05635 0.13705 -0.23514 81 3S 1.34783 -1.90075 0.40195 0.00732 -0.37561 82 3PX -0.71515 -0.71668 0.05211 -0.00742 -0.01474 83 3PY -0.96503 -0.77052 -0.52394 -0.93047 0.22053 84 3PZ -0.79351 1.82506 -0.04663 -0.81862 0.79451 85 4XX 0.04944 0.06313 -0.03182 -0.01823 -0.01998 86 4YY -0.00548 -0.01097 0.05990 0.10136 -0.02179 87 4ZZ -0.10285 0.01495 -0.05217 -0.05110 0.02903 88 4XY -0.05907 -0.01220 0.01001 -0.00585 -0.01987 89 4XZ -0.04261 0.14767 0.00342 -0.03741 0.05232 90 4YZ 0.04229 -0.02786 0.12248 0.07770 0.02069 91 7 H 1S -0.35799 0.40554 -0.12015 -0.10684 0.07119 92 2S -0.51700 0.48783 0.03142 -0.20381 0.38538 93 8 H 1S 0.00948 -0.28199 0.05823 0.25713 -0.09685 94 2S -0.11189 -0.01318 -0.02492 0.31783 -0.29486 95 9 H 1S 0.11833 -0.10554 -0.00891 -0.00605 -0.23245 96 2S 0.10425 -0.05191 -0.21580 0.12935 -0.12693 97 10 H 1S -0.23375 0.13355 -0.19713 -0.21076 -0.11075 98 2S -0.73112 -0.01256 -0.15698 -0.07101 -0.17416 99 11 C 1S -0.02872 -0.01566 0.01443 -0.01622 -0.06452 100 2S -0.34308 -0.06480 0.36635 -0.37139 -0.96674 101 2PX -0.10211 0.12826 -0.09625 -0.03048 0.07599 102 2PY 0.14422 0.03960 -0.22766 0.15841 0.09655 103 2PZ -0.08526 0.13833 0.08535 -0.04059 -0.05494 104 3S 0.89355 -0.88298 0.86009 0.81057 2.93946 105 3PX 0.00161 -0.22757 0.05148 -0.37165 -0.44259 106 3PY -0.21243 0.51948 -0.52559 0.04159 -0.40677 107 3PZ 0.20621 -0.13719 -0.33943 -0.06296 -0.23360 108 4XX -0.07126 -0.04032 0.04575 -0.08243 0.15004 109 4YY 0.00719 -0.03382 0.02308 0.05712 -0.11298 110 4ZZ 0.00681 0.04199 0.00617 -0.01384 -0.15098 111 4XY -0.01801 -0.05972 0.06929 -0.07141 0.05368 112 4XZ 0.01866 0.00824 0.01089 -0.02145 -0.08068 113 4YZ -0.00877 -0.01811 0.03802 -0.01327 -0.04824 114 12 H 1S -0.17014 -0.01382 -0.04096 0.03741 -0.24524 115 2S -0.20703 0.39774 0.03538 0.05000 -0.22784 116 13 H 1S -0.07189 -0.10592 0.04345 -0.07961 -0.27362 117 2S 0.01014 -0.02750 -0.08239 -0.03579 -0.26733 118 14 H 1S -0.19130 -0.15729 0.16366 -0.14511 -0.19211 119 2S 0.01203 -0.05879 0.25154 -0.19433 -0.35914 120 15 Br 1S 0.00343 -0.00467 -0.00660 0.00534 -0.00590 121 2S -0.01854 0.02785 0.03665 -0.02976 0.03405 122 3S 0.01277 -0.02632 -0.02883 0.02300 -0.03098 123 4S 0.06362 -0.08181 -0.11789 0.09924 -0.10080 124 5S 0.17417 0.57018 0.32819 0.24047 -0.11763 125 6S -0.74814 -0.98195 -0.24708 -0.97072 0.91693 126 7PX 0.01088 -0.00857 -0.00891 0.01136 -0.01353 127 7PY 0.00220 0.00136 -0.00001 -0.00294 0.00897 128 7PZ 0.00211 -0.00158 0.00787 0.00172 0.00538 129 8PX -0.03568 0.02821 0.02928 -0.03692 0.04486 130 8PY -0.00752 -0.00473 -0.00008 0.00910 -0.03002 131 8PZ -0.00735 0.00487 -0.02634 -0.00549 -0.01766 132 9PX 0.13753 -0.12867 -0.11565 0.10753 -0.17293 133 9PY 0.05046 0.04623 0.00949 0.01543 0.13609 134 9PZ 0.06102 0.00720 0.13457 0.01216 0.04456 135 10PX -0.03635 0.28089 0.06091 0.16749 -0.17108 136 10PY -0.22594 -0.22649 -0.08961 -0.42007 -0.10439 137 10PZ -0.32962 -0.16983 -0.29918 0.11145 0.42005 138 11XX -0.03657 -0.01004 -0.01088 -0.00950 0.02374 139 11YY 0.01053 0.02000 -0.01857 0.02689 0.03550 140 11ZZ 0.01211 0.02227 0.06086 -0.04356 -0.02520 141 11XY -0.00448 -0.01004 -0.02281 -0.04277 -0.01980 142 11XZ -0.01690 -0.00357 0.00246 0.01018 0.02440 143 11YZ 0.03266 -0.00275 0.01245 -0.00400 0.00709 144 12XX 0.31643 0.23619 0.12180 0.17468 -0.16687 145 12YY 0.05666 0.03177 0.12992 -0.04312 -0.32776 146 12ZZ 0.03652 0.03079 -0.35302 0.50052 0.09728 147 12XY 0.04293 0.07999 0.15151 0.32610 0.06697 148 12XZ 0.13037 0.04315 -0.03940 -0.06467 -0.24841 149 12YZ -0.18143 0.00969 -0.08521 0.01626 0.00588 150 16 H 1S -0.13329 -0.14681 -0.62218 0.16272 0.17625 151 2S -0.26106 -0.51740 -0.82313 0.47599 0.05330 152 17 H 1S -0.26664 -0.07370 0.21316 0.22592 0.24573 153 2S -0.14302 0.09218 0.11453 0.36865 0.13508 154 18 H 1S 0.40595 0.11832 -0.03513 0.25026 0.08348 155 2S 0.48286 -0.04024 -0.16734 0.35627 -0.03251 156 19 H 1S -0.14819 -0.30685 0.19695 0.23436 -0.05179 157 2S -0.40355 0.04975 -0.07838 0.38394 -0.13864 158 20 H 1S 0.34683 0.42345 0.23258 -0.02805 -0.03538 159 2S 0.03983 0.59694 0.12876 -0.15984 -0.06216 111 112 113 114 115 V V V V V Eigenvalues -- 1.19529 1.23540 1.29860 1.32344 1.34482 1 1 C 1S 0.00994 -0.00428 -0.00811 -0.04280 -0.02393 2 2S 0.17814 -0.18230 -0.06102 -0.63599 -0.40949 3 2PX 0.08951 -0.08851 -0.04938 -0.11998 0.00226 4 2PY 0.08926 -0.07947 -0.01657 -0.06007 0.00629 5 2PZ -0.01080 0.03107 -0.03798 -0.03224 0.01272 6 3S -0.07565 0.14677 0.20578 1.52292 1.23176 7 3PX -0.76488 0.46457 0.48738 -0.10586 0.32005 8 3PY 0.34401 0.04421 -0.30176 0.70492 -0.27192 9 3PZ -0.12944 0.06077 0.51508 -0.35512 0.07728 10 4XX 0.00056 0.15747 -0.29114 -0.04973 -0.07738 11 4YY 0.03153 -0.06767 0.05353 -0.10220 -0.10683 12 4ZZ -0.00385 -0.10587 0.23380 0.06872 0.14447 13 4XY -0.02701 -0.10014 0.23671 -0.04642 -0.03975 14 4XZ 0.03339 0.03558 -0.10270 -0.07992 -0.07284 15 4YZ -0.00090 -0.05840 -0.04989 -0.20471 -0.13191 16 2 C 1S -0.01374 -0.00867 0.00994 -0.05758 -0.00922 17 2S -0.12103 -0.28094 0.00835 -0.92058 -0.13140 18 2PX 0.07040 0.03401 -0.00216 0.00401 0.07903 19 2PY 0.03445 -0.18514 -0.08097 -0.05179 0.01973 20 2PZ 0.03966 0.11410 0.00786 0.05645 -0.05719 21 3S 0.78067 0.05989 -0.49705 2.91735 0.69483 22 3PX -0.01751 -0.37279 0.19714 0.79649 0.47230 23 3PY -0.19259 0.57733 0.44198 0.56407 0.51526 24 3PZ -0.36984 0.17281 0.42168 -0.04713 0.61302 25 4XX -0.03984 -0.19491 0.39864 -0.05811 0.12693 26 4YY -0.00608 0.10645 -0.22171 0.08518 -0.01941 27 4ZZ 0.02860 0.07812 -0.17166 -0.11560 -0.11018 28 4XY -0.00467 0.02303 -0.15563 0.09259 -0.01931 29 4XZ 0.01889 -0.05169 0.03541 0.06046 0.04999 30 4YZ 0.05243 -0.03689 -0.13380 0.22569 0.01975 31 3 C 1S -0.05195 -0.01685 -0.02641 0.04192 0.07801 32 2S -0.72673 -0.21842 -0.47272 0.56661 1.02253 33 2PX 0.08670 0.07326 -0.03937 0.00889 0.07777 34 2PY 0.04460 0.00410 -0.00415 -0.06618 -0.02144 35 2PZ 0.10879 0.06194 0.07691 -0.03617 -0.04218 36 3S 2.34890 0.44151 1.53510 -2.79051 -3.26089 37 3PX 0.82067 0.02943 0.18349 0.98178 -0.25488 38 3PY 0.92623 -0.26237 0.75560 0.39848 0.31422 39 3PZ -0.00434 -0.33913 -0.56298 0.15116 0.10116 40 4XX 0.02060 0.08211 -0.33686 0.18310 0.02056 41 4YY -0.05229 -0.06046 0.25699 -0.17475 0.12468 42 4ZZ -0.03498 -0.02154 0.05193 0.01553 -0.10361 43 4XY -0.07750 -0.06527 0.08693 0.07059 -0.07969 44 4XZ -0.01071 0.06910 -0.01427 -0.07958 0.16145 45 4YZ -0.06783 0.01114 0.20096 -0.06095 -0.07600 46 4 C 1S 0.03689 -0.00972 0.00846 -0.08374 0.03044 47 2S 0.42127 -0.00760 0.09401 -1.04539 0.51323 48 2PX 0.28027 -0.03630 -0.00599 -0.14944 0.02455 49 2PY 0.14009 -0.06856 0.01195 -0.04724 -0.10598 50 2PZ 0.11874 0.02580 0.06008 0.00950 -0.11568 51 3S -2.87574 0.23067 -0.65144 4.55054 -0.73700 52 3PX -2.50291 0.17784 -0.22276 -0.07921 -0.58094 53 3PY -1.32916 0.19705 0.51496 0.14389 0.12688 54 3PZ -2.07356 -0.10723 -1.06692 -0.47702 0.60700 55 4XX 0.01620 -0.33244 -0.22172 0.08249 0.04097 56 4YY 0.08040 0.00819 0.06658 -0.03430 -0.16018 57 4ZZ -0.09670 0.31102 0.15647 -0.04422 0.12067 58 4XY 0.06403 -0.01649 -0.01651 -0.11397 0.21593 59 4XZ 0.04390 0.07768 0.03484 -0.12264 -0.10386 60 4YZ -0.01750 0.19281 0.12893 0.08601 -0.21364 61 5 C 1S 0.03949 0.02262 -0.00107 0.07126 0.02564 62 2S 0.69301 0.27764 0.13420 1.09782 0.45583 63 2PX 0.09410 0.00334 0.04299 -0.06175 0.06404 64 2PY 0.07271 -0.12137 -0.08525 -0.01288 -0.04710 65 2PZ -0.01217 0.09796 -0.02219 0.02200 0.10241 66 3S -2.40731 -0.50386 -0.17327 -3.70295 -0.90948 67 3PX -1.04574 -0.32132 -1.04417 -0.55734 0.32585 68 3PY -0.00184 0.31310 0.18425 -0.12622 0.11001 69 3PZ -0.16480 0.15530 0.15722 -0.62976 -0.42178 70 4XX -0.07090 0.39959 0.07480 -0.08563 0.09230 71 4YY 0.10732 -0.16234 -0.04390 0.11924 -0.05036 72 4ZZ 0.04695 -0.20764 -0.01433 0.05676 -0.00366 73 4XY 0.02402 -0.16810 -0.08607 0.00181 -0.06696 74 4XZ 0.02858 -0.08396 -0.09547 -0.09423 -0.05458 75 4YZ -0.07937 0.09277 -0.14845 -0.15417 -0.10551 76 6 C 1S 0.04837 0.01542 0.00991 0.02523 -0.01982 77 2S 0.83109 0.08429 0.18095 0.30715 -0.22656 78 2PX 0.13042 0.07642 -0.00643 0.01381 0.01053 79 2PY 0.00126 -0.01226 0.03485 0.08091 0.02764 80 2PZ 0.03859 0.07091 0.02329 -0.00510 0.01466 81 3S -2.08063 -0.18715 -0.47137 -0.98196 0.89658 82 3PX -0.06275 -0.00671 -0.28577 0.13742 0.15558 83 3PY 0.16963 -0.27723 -0.81651 0.79273 0.22512 84 3PZ -0.46407 -0.37335 -0.17359 -0.14994 0.04781 85 4XX 0.08292 -0.26656 0.15675 0.16939 -0.05962 86 4YY 0.02439 0.20334 0.03507 -0.01952 0.10065 87 4ZZ -0.00412 0.08213 -0.15747 -0.09984 -0.07315 88 4XY -0.01894 0.16469 -0.11328 -0.06214 0.03143 89 4XZ 0.04182 -0.07740 0.11386 0.09617 0.02864 90 4YZ -0.01645 0.07126 0.20651 0.09414 0.15779 91 7 H 1S 0.07995 0.04199 -0.07272 0.07683 -0.02972 92 2S 0.05144 -0.10515 -0.04692 0.01078 -0.04536 93 8 H 1S 0.25178 0.20549 0.07013 0.04213 -0.10121 94 2S 0.39651 0.09640 0.14142 0.10778 -0.08440 95 9 H 1S 0.21437 0.24698 0.09124 0.17727 0.05650 96 2S 0.47865 0.11917 0.28537 0.39291 -0.17873 97 10 H 1S 0.11907 0.04809 -0.12336 0.25690 0.13867 98 2S 0.04153 -0.10419 -0.16597 0.40478 0.05184 99 11 C 1S -0.10405 -0.00387 0.00269 0.02035 -0.01734 100 2S -1.45248 -0.11383 0.09196 0.18181 -0.32215 101 2PX 0.08707 0.08468 0.06271 0.08383 0.02892 102 2PY -0.02188 0.02631 -0.09326 0.05026 -0.01902 103 2PZ 0.14738 -0.06645 0.04929 0.07074 -0.01260 104 3S 5.72758 0.03654 -0.07360 -1.49208 1.02771 105 3PX -0.78122 -0.02872 -0.03313 0.13354 -0.21908 106 3PY -1.22183 0.05790 0.00480 0.53178 -0.00375 107 3PZ -0.34509 0.03995 0.03560 0.00015 0.02738 108 4XX -0.06846 0.24236 0.17950 0.11264 -0.19732 109 4YY -0.06947 -0.06795 -0.15358 -0.12414 0.05193 110 4ZZ -0.02496 -0.17694 -0.02489 0.03248 0.13770 111 4XY 0.09249 0.05635 0.10007 -0.03162 -0.04489 112 4XZ 0.06592 -0.13648 -0.03178 -0.08264 0.09186 113 4YZ 0.10607 -0.13983 0.01032 0.00610 0.08555 114 12 H 1S -0.39946 -0.01127 -0.03972 0.07754 0.01334 115 2S -0.39834 -0.01174 0.05907 0.24705 -0.19680 116 13 H 1S -0.34686 -0.12591 0.00494 0.01478 -0.00816 117 2S -0.48737 0.04805 0.00816 0.04991 -0.10760 118 14 H 1S -0.36085 0.04817 0.06995 0.01750 -0.15773 119 2S -0.45188 -0.10924 -0.00919 0.01371 -0.26348 120 15 Br 1S -0.00352 -0.00874 0.00489 0.01257 -0.03190 121 2S 0.01942 0.04384 -0.02567 -0.05980 0.15649 122 3S -0.01416 -0.02087 0.01624 0.01678 -0.06132 123 4S -0.06785 -0.17419 0.09272 0.26846 -0.66209 124 5S 0.26140 0.19543 -0.00300 0.73971 -1.51110 125 6S -0.42936 0.15137 -0.46889 -2.69151 6.15500 126 7PX 0.00832 -0.00090 0.00258 -0.00744 0.00314 127 7PY 0.00798 0.00013 -0.00362 -0.00432 -0.00054 128 7PZ 0.00023 -0.00186 -0.00451 0.00484 0.00343 129 8PX -0.02730 0.00295 -0.00857 0.02548 -0.01184 130 8PY -0.02604 -0.00028 0.01213 0.01309 0.00287 131 8PZ -0.00094 0.00599 0.01525 -0.01647 -0.01034 132 9PX 0.09321 -0.01904 0.03265 -0.15965 0.16126 133 9PY 0.08921 -0.00127 -0.05567 0.02169 -0.08732 134 9PZ 0.02491 -0.00985 -0.07285 0.09104 -0.03753 135 10PX 0.12647 0.17969 0.11168 0.42652 -1.03383 136 10PY -0.04236 -0.04263 0.02391 -0.45329 0.60589 137 10PZ -0.27916 -0.14463 -0.01405 -0.17349 0.69057 138 11XX 0.00655 0.01405 0.01411 -0.00557 -0.00248 139 11YY -0.01678 -0.00505 -0.01373 0.02055 0.02536 140 11ZZ 0.02655 0.00842 -0.01554 -0.02387 0.02295 141 11XY 0.00515 0.00113 0.00457 -0.04168 0.05284 142 11XZ -0.01433 -0.01127 -0.00127 -0.01580 0.05230 143 11YZ 0.00363 -0.00101 -0.00665 0.01918 -0.02023 144 12XX -0.07445 -0.28205 0.01803 0.78876 -1.55597 145 12YY 0.19135 -0.16222 0.19810 0.56840 -1.77456 146 12ZZ -0.17722 -0.24935 0.17375 0.90959 -1.71457 147 12XY -0.01753 0.00471 -0.00444 0.30312 -0.37400 148 12XZ 0.13093 0.09936 0.04382 0.06550 -0.41930 149 12YZ -0.01842 -0.00585 0.01617 -0.12847 0.16114 150 16 H 1S -0.38223 -0.06760 -0.04901 0.13045 0.35945 151 2S -0.37587 0.11002 -0.06550 0.11329 0.26969 152 17 H 1S 0.00906 -0.18001 -0.00659 -0.13416 -0.10033 153 2S 0.02063 -0.22373 -0.11095 -0.20534 -0.22743 154 18 H 1S -0.09943 0.01998 0.09915 -0.20404 0.03819 155 2S -0.00932 0.24316 0.18341 -0.18436 -0.09392 156 19 H 1S 0.15118 -0.04476 -0.09061 -0.12641 -0.07918 157 2S 0.22077 -0.08529 0.06276 -0.11836 -0.50801 158 20 H 1S -0.04778 0.03048 -0.04130 -0.08604 -0.02343 159 2S -0.17116 0.17793 0.03878 0.08167 -0.05659 116 117 118 119 120 V V V V V Eigenvalues -- 1.42203 1.45424 1.50894 1.55432 1.56504 1 1 C 1S 0.02055 -0.16088 -0.02306 0.01755 0.02624 2 2S 0.14487 -1.87306 -0.11322 0.14442 0.50294 3 2PX -0.00170 -0.04752 0.13128 -0.11224 0.08960 4 2PY -0.03711 -0.05017 0.16832 0.13883 0.12583 5 2PZ 0.01805 -0.01045 0.04263 -0.16543 0.04139 6 3S -0.78168 6.86915 1.76438 -0.60984 -1.19893 7 3PX 0.31286 0.56063 -0.39852 0.12272 -0.16082 8 3PY -0.47980 0.83169 0.04738 -0.10348 -0.82642 9 3PZ 0.44551 0.71420 -0.11333 -0.18571 0.19256 10 4XX 0.11052 0.08256 0.02007 0.15834 0.21504 11 4YY -0.13252 -0.09296 -0.11966 -0.21525 -0.20312 12 4ZZ 0.03155 -0.12077 0.10219 0.06096 -0.00187 13 4XY -0.07950 -0.03287 -0.09084 -0.01048 -0.11646 14 4XZ 0.04367 0.08771 -0.07319 0.16973 0.07121 15 4YZ -0.02697 0.03423 -0.35307 0.10261 -0.06492 16 2 C 1S 0.03000 0.11679 0.02171 -0.02344 0.04000 17 2S 0.57696 1.29200 0.17205 -0.38677 0.23981 18 2PX 0.00096 0.12359 -0.08793 0.17461 -0.09440 19 2PY 0.09243 -0.01117 -0.09999 0.03634 -0.06832 20 2PZ -0.03967 0.09740 -0.03327 0.09848 0.00294 21 3S -1.57576 -5.35468 -1.88544 1.26712 -1.51897 22 3PX 0.06218 0.07445 -0.38191 -0.39767 -0.65500 23 3PY -0.33436 -0.07190 -0.01144 0.31013 0.01819 24 3PZ 0.27784 0.90499 0.76594 -0.34005 0.13283 25 4XX -0.08084 -0.04030 -0.00456 0.10966 -0.12506 26 4YY 0.00947 -0.00779 0.10870 -0.21754 -0.00131 27 4ZZ 0.10153 0.12522 -0.10886 0.10187 0.15296 28 4XY -0.05898 0.00992 -0.02128 -0.15679 0.06051 29 4XZ 0.03664 -0.12550 0.06311 0.23157 -0.05768 30 4YZ 0.02291 -0.11599 0.37023 -0.03418 -0.04050 31 3 C 1S 0.01293 -0.02614 -0.04167 -0.00021 -0.07512 32 2S -0.01455 -0.18070 -0.88320 -0.05578 -0.73458 33 2PX -0.13899 -0.17418 0.09180 -0.03576 -0.03407 34 2PY 0.00397 -0.14867 0.14764 -0.22787 0.14333 35 2PZ 0.03709 -0.08509 0.13443 0.13492 0.04981 36 3S 0.68841 1.70264 3.41892 -0.96216 2.96074 37 3PX -0.20786 -0.09371 -1.22915 0.37127 -0.55720 38 3PY -0.19222 -0.30807 -0.40323 0.02848 -0.58270 39 3PZ -0.45419 0.53964 -2.35531 0.09552 -0.94744 40 4XX 0.01370 -0.01573 0.05770 -0.22855 -0.06982 41 4YY 0.10561 0.01987 -0.01394 -0.03604 -0.10779 42 4ZZ -0.06682 -0.00114 -0.02407 0.22180 0.14523 43 4XY -0.19817 0.02783 -0.09159 -0.05976 0.17712 44 4XZ -0.02047 0.03049 -0.08514 0.01474 -0.07434 45 4YZ 0.00833 0.06442 0.00452 -0.28424 0.17486 46 4 C 1S 0.04156 -0.00545 0.02774 -0.03341 -0.03147 47 2S 0.63836 0.05530 0.35678 -0.58625 -0.20127 48 2PX -0.08996 -0.00720 -0.04156 -0.12414 -0.23207 49 2PY -0.06035 -0.05086 -0.20109 0.25155 -0.15924 50 2PZ -0.17260 -0.04827 -0.09267 -0.14932 -0.03447 51 3S -1.74120 0.20566 -2.34890 1.62863 0.83550 52 3PX 0.15568 0.00396 1.72667 0.37010 1.27508 53 3PY 0.21786 0.04092 2.85896 -0.66630 2.15525 54 3PZ 0.54886 -0.03827 0.92629 0.56647 0.10067 55 4XX -0.06089 0.02713 -0.02041 -0.16341 0.13059 56 4YY 0.00490 -0.01564 -0.01168 0.24160 0.08209 57 4ZZ 0.11714 -0.01360 0.00778 -0.08668 -0.23545 58 4XY 0.10430 -0.01484 0.11298 -0.05615 -0.03594 59 4XZ -0.12778 -0.04716 0.13201 -0.16828 0.09020 60 4YZ -0.06628 -0.03644 -0.08852 -0.17525 0.16742 61 5 C 1S 0.03082 0.01045 -0.08757 -0.00998 0.03034 62 2S 0.44806 0.20283 -1.11692 -0.12945 0.14073 63 2PX 0.18999 0.01304 -0.00113 0.13345 0.09988 64 2PY 0.11376 -0.12118 0.04568 0.03965 0.15599 65 2PZ 0.08019 -0.04299 0.05723 0.08322 0.01925 66 3S -1.37276 -0.20018 4.84483 0.62783 -0.83215 67 3PX 0.78384 -0.27396 -0.06604 -0.29574 0.29518 68 3PY -0.06724 0.21858 -1.60811 -0.16878 -0.83205 69 3PZ -0.10247 0.22138 0.20344 -0.14587 -0.30947 70 4XX 0.02581 -0.04171 0.06602 0.07832 -0.23635 71 4YY 0.01858 0.05519 0.01438 0.10649 0.07794 72 4ZZ -0.02145 0.00676 -0.13555 -0.18216 0.18796 73 4XY -0.02297 0.06900 0.03199 0.23948 0.06333 74 4XZ -0.08094 -0.03236 0.07061 -0.16326 -0.06268 75 4YZ -0.09644 -0.07669 -0.07658 0.15437 -0.30027 76 6 C 1S -0.08617 0.06137 0.08735 0.02903 -0.05750 77 2S -1.19605 0.57863 0.82702 0.35143 -0.61577 78 2PX -0.11914 -0.05260 -0.04925 0.00683 -0.02594 79 2PY -0.04731 0.07646 -0.08515 -0.19850 -0.08846 80 2PZ -0.10152 -0.10511 -0.04496 0.12708 -0.02070 81 3S 3.66091 -3.04451 -3.83217 -0.85830 2.20128 82 3PX 0.63473 -0.10020 -0.79891 -0.27871 0.35444 83 3PY 0.19916 0.98360 0.13842 0.03645 0.12680 84 3PZ 0.44948 -0.19346 0.83559 -0.17475 0.38901 85 4XX -0.10499 0.03705 0.00804 0.08635 -0.03954 86 4YY 0.07643 -0.05295 0.14671 0.00410 0.09455 87 4ZZ -0.06286 0.04999 -0.12038 -0.06909 -0.09379 88 4XY 0.12527 0.08773 -0.00145 0.25291 0.15819 89 4XZ 0.03797 -0.06335 0.04301 -0.03734 0.09829 90 4YZ 0.14280 0.01659 0.14838 0.15839 0.24288 91 7 H 1S -0.23667 0.24838 0.53727 0.10626 -0.14902 92 2S -0.06397 0.34740 0.49103 -0.08761 -0.02417 93 8 H 1S -0.35215 0.21054 0.14515 0.11094 -0.21998 94 2S -0.43169 0.10464 -0.07600 0.08043 -0.26247 95 9 H 1S 0.03230 0.07775 -0.37072 -0.07585 -0.05131 96 2S 0.10119 0.27203 -0.42557 -0.04310 -0.22288 97 10 H 1S 0.22471 -0.01474 -0.17532 -0.00002 0.20880 98 2S 0.22570 -0.19440 0.04095 -0.00646 0.46392 99 11 C 1S -0.03006 0.00584 0.02440 0.01594 0.04285 100 2S -0.38457 0.18556 0.15880 0.21604 0.23422 101 2PX 0.07036 -0.02294 0.03942 -0.00966 0.13152 102 2PY 0.02177 -0.04779 0.12189 -0.00867 0.10279 103 2PZ 0.04880 0.04614 -0.00954 0.05153 0.03843 104 3S 1.00445 -0.43313 -2.05787 -0.75122 -2.40197 105 3PX -0.23203 0.01805 0.51913 0.07338 0.27248 106 3PY -0.15455 0.08985 0.40974 0.25929 0.72718 107 3PZ -0.31396 -0.10422 0.21983 -0.19415 0.28101 108 4XX 0.02179 -0.02107 -0.09263 -0.03350 0.10902 109 4YY -0.15024 -0.04433 0.10704 0.04350 -0.11708 110 4ZZ 0.09073 0.06809 -0.01338 -0.00028 0.02911 111 4XY 0.08067 -0.00370 -0.02859 -0.09580 0.10181 112 4XZ 0.00506 0.01509 0.05764 0.08723 -0.02935 113 4YZ 0.07327 0.07722 -0.04583 0.00383 0.04590 114 12 H 1S -0.10734 0.00328 0.06604 0.01102 0.14771 115 2S 0.08107 0.17317 -0.02736 0.11032 0.14529 116 13 H 1S -0.12484 0.03741 0.07571 0.06826 0.16120 117 2S -0.19194 -0.00336 0.14439 0.00334 0.06259 118 14 H 1S -0.09036 0.01718 0.13308 0.05456 0.10764 119 2S -0.07700 0.06339 0.09661 0.12609 -0.00147 120 15 Br 1S 0.03700 0.00091 0.00909 -0.00204 -0.02513 121 2S -0.18806 -0.00534 -0.04664 0.00906 0.12332 122 3S 0.09400 0.00511 0.02527 -0.00124 -0.04841 123 4S 0.75751 0.01584 0.18423 -0.04271 -0.53165 124 5S 0.07132 -0.03372 0.25706 0.20636 -0.05092 125 6S -3.08683 0.00561 -1.44009 -0.38250 2.00059 126 7PX -0.00264 -0.00043 -0.00003 0.00182 0.01514 127 7PY 0.00650 0.00137 0.00797 -0.00613 -0.00501 128 7PZ 0.00020 -0.00342 -0.00939 -0.00020 -0.01093 129 8PX 0.00830 0.00116 0.00008 -0.00585 -0.04962 130 8PY -0.02101 -0.00456 -0.02588 0.01984 0.01613 131 8PZ -0.00077 0.01125 0.03087 0.00083 0.03580 132 9PX -0.00931 0.00642 -0.01214 0.00643 0.17321 133 9PY 0.05731 0.02288 0.07965 -0.04807 -0.04316 134 9PZ 0.00950 -0.03912 -0.10511 -0.00391 -0.11616 135 10PX -0.04195 -0.03344 0.31225 0.17138 0.09380 136 10PY 0.08778 -0.03942 0.06221 -0.21372 -0.03792 137 10PZ -0.09729 -0.01601 -0.23117 -0.08456 -0.20139 138 11XX -0.03658 -0.00682 0.01054 0.00541 0.00650 139 11YY -0.03442 -0.00711 -0.03073 0.00675 0.01174 140 11ZZ -0.01425 0.00826 -0.00255 -0.01446 0.01622 141 11XY 0.02078 -0.00593 0.01867 -0.01939 -0.00826 142 11XZ -0.00723 0.00530 -0.02424 0.00282 -0.02200 143 11YZ -0.00111 0.00428 0.00047 0.01466 0.00083 144 12XX 1.38793 0.04789 0.25957 -0.05273 -1.02090 145 12YY 1.41298 0.04154 0.60413 -0.09364 -0.99744 146 12ZZ 1.24709 -0.07188 0.33985 0.07153 -1.07892 147 12XY -0.15322 0.03390 -0.15574 0.16527 0.05061 148 12XZ 0.05882 -0.01222 0.25478 0.00087 0.22178 149 12YZ 0.00812 -0.02492 -0.01585 -0.11630 -0.02204 150 16 H 1S 0.13653 -0.24617 0.29914 -0.06168 -0.15150 151 2S 0.13635 -0.44490 0.68541 0.02575 0.13433 152 17 H 1S 0.11136 0.35373 -0.06809 -0.09354 -0.00844 153 2S 0.21360 0.24011 -0.12508 -0.14304 -0.01725 154 18 H 1S 0.03333 0.46881 0.18211 0.00699 0.26638 155 2S 0.03508 0.49603 0.20641 0.05428 0.09725 156 19 H 1S 0.07958 -0.55696 -0.05919 0.01709 0.16834 157 2S 0.07207 -0.49077 0.03461 -0.01708 0.02352 158 20 H 1S 0.10282 -0.56509 -0.15289 0.11534 0.02422 159 2S 0.07495 -0.40623 -0.40441 0.05848 -0.14273 121 122 123 124 125 V V V V V Eigenvalues -- 1.60218 1.65341 1.68281 1.72640 1.73061 1 1 C 1S 0.02032 -0.01059 -0.00128 -0.00669 -0.00892 2 2S 0.12076 0.33719 0.11340 0.01434 -0.02127 3 2PX 0.02715 0.15923 -0.06858 -0.00850 -0.04422 4 2PY -0.02728 0.06116 0.13538 0.02869 0.04776 5 2PZ 0.04860 0.09276 -0.11269 -0.05981 -0.07569 6 3S -0.59108 -0.28835 -0.19752 0.03933 0.09969 7 3PX 0.28178 -0.76615 -0.21833 -0.01049 -0.21377 8 3PY -0.13128 -0.19713 -0.20600 0.00984 0.23598 9 3PZ -0.20451 0.15711 0.14926 0.20285 -0.16464 10 4XX 0.06214 -0.01365 0.24063 -0.10604 0.14654 11 4YY -0.00922 0.03871 -0.30736 -0.07212 0.02900 12 4ZZ -0.04987 -0.04130 0.07366 0.15346 -0.19523 13 4XY -0.13117 0.04423 -0.01184 0.13452 -0.07457 14 4XZ 0.00845 -0.18661 0.06919 0.00692 0.08069 15 4YZ -0.15650 -0.08686 -0.01617 0.10428 0.17349 16 2 C 1S 0.01632 0.01447 -0.00728 0.02516 -0.05474 17 2S -0.06484 0.04609 -0.44025 0.05954 -0.83956 18 2PX -0.11384 -0.17049 0.01899 -0.04645 0.04855 19 2PY -0.04559 -0.09557 -0.04141 -0.04037 -0.14875 20 2PZ -0.01590 -0.06963 0.08781 0.00942 0.11129 21 3S -0.02781 -0.40922 1.35503 -0.81210 2.31302 22 3PX -0.28155 0.38232 0.25962 0.10473 0.03918 23 3PY 0.27285 -0.21942 0.57941 -0.34910 0.79623 24 3PZ -0.08802 -0.14102 -0.30203 -0.17953 -0.58961 25 4XX 0.17050 -0.03567 0.04266 0.02625 0.07140 26 4YY -0.08403 0.17352 -0.13878 -0.04182 -0.09617 27 4ZZ -0.09785 -0.12486 0.10695 -0.01066 0.01592 28 4XY 0.15576 0.25377 0.12306 0.18223 -0.02655 29 4XZ -0.00872 -0.20746 0.01259 0.13443 -0.14563 30 4YZ -0.04001 -0.16964 -0.10614 -0.10521 -0.35966 31 3 C 1S 0.00875 0.01475 0.02492 0.00272 0.05153 32 2S -0.25986 -0.30775 0.39463 -0.05707 0.79076 33 2PX 0.03957 0.19448 0.01365 0.05882 0.04256 34 2PY -0.05700 -0.05217 0.09743 0.03212 0.04761 35 2PZ 0.11381 0.12157 -0.13645 0.00960 -0.16661 36 3S -0.64569 -0.48075 -0.79807 0.53000 -2.36351 37 3PX 0.17701 -0.87538 0.70196 -0.65286 0.14315 38 3PY -0.60388 -0.25740 0.58727 -0.07789 0.00969 39 3PZ 0.28604 0.28775 0.59406 0.00786 0.92184 40 4XX -0.17772 0.27369 -0.03858 0.14948 0.13741 41 4YY 0.12556 0.01308 0.23089 -0.12964 -0.01989 42 4ZZ 0.02260 -0.32023 -0.20823 -0.06509 -0.14343 43 4XY 0.42617 0.12249 0.07362 0.20659 0.03354 44 4XZ -0.01784 0.32121 -0.09531 0.17875 0.20119 45 4YZ -0.02547 -0.10287 0.14159 -0.30300 -0.08301 46 4 C 1S -0.02129 0.00990 0.01735 -0.01676 0.02436 47 2S -0.51150 0.42343 0.41570 -0.57608 0.35443 48 2PX 0.12696 -0.12688 0.30534 -0.06667 -0.01725 49 2PY 0.18581 0.12205 0.05058 -0.15619 -0.23823 50 2PZ 0.02005 -0.07695 0.22521 0.00270 -0.01552 51 3S 1.43352 -1.01636 -0.95650 1.57214 -0.79618 52 3PX -0.75289 0.86577 -2.02110 0.40528 0.85917 53 3PY -1.18929 -1.09729 -0.83494 1.33434 0.25612 54 3PZ 0.45383 0.72602 -1.69418 -0.22900 1.07100 55 4XX 0.08110 -0.19074 0.07188 -0.10814 0.16935 56 4YY -0.00763 0.13859 -0.35511 0.01644 0.04981 57 4ZZ -0.06268 0.05901 0.28464 0.03422 -0.24710 58 4XY -0.15896 -0.19757 -0.20906 0.36909 0.08899 59 4XZ 0.15284 -0.12270 0.16247 0.36905 -0.00098 60 4YZ -0.20416 -0.15588 -0.05468 -0.07934 -0.04528 61 5 C 1S 0.03074 -0.02614 0.04247 0.03972 -0.08428 62 2S 0.27644 -0.26494 -0.15440 0.10727 -0.81094 63 2PX -0.11144 0.19622 -0.14676 -0.02519 -0.07151 64 2PY -0.01293 0.02584 0.09462 0.04450 0.01984 65 2PZ -0.04107 0.07013 -0.18938 -0.05673 -0.00169 66 3S -1.16399 1.44674 -1.58170 -1.07776 3.71159 67 3PX 0.44098 0.02672 -0.27661 -0.34751 0.42147 68 3PY 0.09717 0.29077 -0.02285 -0.30652 -0.89060 69 3PZ -0.34025 0.34966 -0.15072 0.16965 0.41275 70 4XX 0.18630 -0.02540 -0.11085 0.16212 -0.08836 71 4YY -0.14797 0.11346 -0.00953 -0.11412 -0.01045 72 4ZZ -0.04788 -0.11083 0.15486 -0.06710 0.08415 73 4XY -0.11748 0.25195 0.19379 0.11369 -0.19738 74 4XZ 0.11682 -0.09351 0.16559 0.13613 -0.07769 75 4YZ 0.09578 0.12429 -0.05697 -0.33843 -0.13220 76 6 C 1S -0.00659 0.01702 0.00414 -0.01358 0.04575 77 2S -0.04236 -0.17146 0.24067 -0.17158 0.86388 78 2PX 0.15124 -0.15102 0.03065 -0.05599 0.09111 79 2PY 0.06236 -0.07938 -0.12163 -0.08743 -0.05528 80 2PZ 0.03030 -0.00251 0.10108 0.02561 0.07012 81 3S 0.83396 -0.08171 -0.13686 0.34096 -2.62221 82 3PX -0.15897 0.41791 0.01843 0.13133 -0.83696 83 3PY 0.04249 -0.02055 0.29036 0.03185 -0.00378 84 3PZ -0.02642 0.05178 -0.44863 -0.14554 -0.46293 85 4XX -0.34357 0.28297 0.14902 0.10954 -0.17529 86 4YY 0.24684 -0.05207 -0.11831 -0.17611 0.18661 87 4ZZ 0.09936 -0.20989 -0.01003 0.04925 -0.03610 88 4XY 0.10780 0.02946 0.15577 0.14037 -0.04864 89 4XZ -0.05493 -0.00095 0.01336 -0.03256 0.11833 90 4YZ -0.06199 0.00853 0.17238 -0.11501 0.31488 91 7 H 1S 0.00012 0.12801 -0.08302 -0.08569 0.05240 92 2S -0.16213 0.07984 -0.11695 -0.05355 -0.03931 93 8 H 1S -0.01035 0.05414 0.02665 0.02750 0.21829 94 2S -0.09459 0.06683 0.12108 -0.00124 0.21061 95 9 H 1S 0.00586 -0.02764 0.15250 0.36509 -0.46591 96 2S 0.04008 -0.01302 0.03801 0.08079 -0.27038 97 10 H 1S 0.23553 -0.10592 0.21370 0.19655 -0.19921 98 2S 0.13640 -0.25512 0.01490 0.14976 0.01189 99 11 C 1S -0.01428 -0.01838 -0.05513 0.03566 0.00771 100 2S 0.04415 0.06511 -0.19569 0.07815 -0.05158 101 2PX -0.05607 -0.02025 -0.11452 0.12661 0.01426 102 2PY -0.07622 -0.11027 -0.15945 0.14572 0.06923 103 2PZ 0.05138 -0.02029 -0.09956 0.02943 0.02393 104 3S 0.50910 0.42336 2.34483 -1.56948 -0.38179 105 3PX -0.01259 -0.43082 -0.14822 0.19714 -0.02666 106 3PY -0.04427 0.11748 -0.79790 0.29632 0.11340 107 3PZ -0.44117 -0.19835 0.27944 0.23793 -0.11136 108 4XX -0.18305 0.19666 -0.01102 -0.00386 0.11254 109 4YY -0.23057 -0.30848 0.09708 0.16681 -0.05524 110 4ZZ 0.39894 0.10544 -0.09916 -0.18520 -0.06077 111 4XY -0.03821 0.01571 -0.23748 0.20404 0.12967 112 4XZ 0.12929 -0.02849 -0.08292 0.01278 -0.01460 113 4YZ 0.24759 0.01180 -0.29599 -0.01121 0.14780 114 12 H 1S -0.06114 -0.08445 -0.22269 0.16453 0.04632 115 2S 0.14442 0.19482 -0.27178 0.07823 0.05462 116 13 H 1S -0.05911 -0.06785 -0.23114 0.12978 0.09343 117 2S -0.17835 -0.02266 0.12739 0.14292 -0.03733 118 14 H 1S -0.03575 -0.08686 -0.19430 0.21076 0.00780 119 2S 0.08800 -0.03761 -0.06065 -0.08881 -0.00900 120 15 Br 1S 0.00870 -0.00263 0.00577 0.00897 0.01380 121 2S -0.04335 0.01566 -0.02647 -0.04676 -0.06148 122 3S 0.01896 -0.01264 0.00450 0.02860 0.00541 123 4S 0.18331 -0.05935 0.12846 0.17887 0.30791 124 5S 0.27231 -0.36062 -0.02266 -0.24161 0.09433 125 6S -1.36105 1.03645 -0.33292 -0.09104 -1.16498 126 7PX -0.00275 0.00225 -0.00593 -0.00292 -0.02302 127 7PY 0.00029 -0.00539 0.00666 -0.00022 0.00718 128 7PZ 0.00212 0.00562 0.00468 0.00341 0.01051 129 8PX 0.00902 -0.00817 0.01970 0.00866 0.07566 130 8PY -0.00103 0.01791 -0.02178 0.00122 -0.02375 131 8PZ -0.00666 -0.01801 -0.01529 -0.01061 -0.03458 132 9PX -0.04804 0.07143 -0.07837 0.00995 -0.26911 133 9PY 0.01257 -0.08117 0.06861 -0.02394 0.08874 134 9PZ 0.01629 0.04206 0.04165 0.00940 0.11851 135 10PX 0.22066 -0.23480 -0.05591 -0.21865 -0.15881 136 10PY -0.08474 0.08881 0.09255 0.11895 0.04602 137 10PZ -0.05756 0.16495 0.16104 0.18559 0.18430 138 11XX 0.00863 -0.00656 0.00835 -0.02123 -0.00906 139 11YY -0.00749 0.02378 -0.00867 0.00334 0.01723 140 11ZZ -0.01629 0.00080 0.00179 -0.00731 0.00530 141 11XY -0.01059 0.00668 0.00096 0.02018 0.00900 142 11XZ 0.00472 0.01693 0.01209 0.01957 0.02013 143 11YZ 0.00505 -0.00198 -0.01571 -0.00843 0.00073 144 12XX 0.33158 -0.17895 0.21818 0.31212 0.83613 145 12YY 0.44975 -0.37474 0.33831 0.13948 0.57323 146 12ZZ 0.49825 -0.16615 0.24928 0.24958 0.69139 147 12XY 0.08627 -0.03090 -0.02788 -0.12410 -0.11439 148 12XZ -0.01279 -0.12715 -0.12642 -0.13526 -0.21595 149 12YZ -0.02730 0.01708 0.12672 0.06634 0.02321 150 16 H 1S 0.00647 0.00548 0.12518 -0.03102 -0.01838 151 2S -0.04925 0.06052 -0.29309 0.10960 -0.08057 152 17 H 1S 0.01635 0.17583 -0.05628 0.31357 -0.19569 153 2S -0.05159 0.07735 -0.08010 0.08816 -0.25204 154 18 H 1S 0.22301 -0.04001 0.08764 0.06258 -0.15563 155 2S 0.06003 -0.08623 0.04480 -0.07957 0.16510 156 19 H 1S -0.02504 0.09477 0.03256 -0.03091 0.00281 157 2S 0.00679 0.18686 0.10150 0.05665 0.01956 158 20 H 1S 0.17163 -0.21446 -0.09686 -0.01153 -0.03310 159 2S 0.11433 -0.20245 -0.02374 -0.00366 -0.03060 126 127 128 129 130 V V V V V Eigenvalues -- 1.75320 1.76607 1.80232 1.81925 1.82073 1 1 C 1S -0.00499 0.01505 -0.00515 -0.00955 -0.01934 2 2S 0.19864 -0.17245 0.11882 0.25177 0.01346 3 2PX 0.01516 -0.00849 -0.08043 -0.03864 0.05442 4 2PY 0.04649 -0.05080 0.15679 0.04221 0.02457 5 2PZ -0.00567 -0.10936 -0.12111 0.02827 0.02261 6 3S -0.25037 0.13806 0.04374 -0.74489 0.81092 7 3PX 0.13854 -0.80201 0.20802 -0.13522 0.16046 8 3PY -0.02097 0.24235 -0.14387 -0.29968 0.16159 9 3PZ -0.16266 0.91802 -0.05597 -0.34990 0.17063 10 4XX 0.25846 -0.15547 0.05052 0.11771 -0.20890 11 4YY 0.11410 0.21685 -0.32341 -0.16400 -0.01126 12 4ZZ -0.37905 -0.03323 0.27102 0.01499 0.23986 13 4XY -0.19013 0.19571 0.13408 0.08605 0.23322 14 4XZ -0.04950 0.28975 0.00908 -0.27025 -0.18330 15 4YZ 0.27735 0.18426 0.10064 -0.05235 0.21643 16 2 C 1S -0.03559 0.01544 0.01282 -0.03409 0.03443 17 2S -0.27651 -0.13226 -0.23621 -0.28311 0.29038 18 2PX -0.02623 -0.02651 0.01693 0.00324 -0.07994 19 2PY -0.09242 -0.08190 -0.07698 0.01634 -0.04459 20 2PZ -0.09227 0.08911 0.07962 -0.01246 -0.01073 21 3S 1.11747 -0.49527 -0.24872 1.85398 -1.53712 22 3PX -0.29778 0.36111 -0.31238 0.26548 0.35874 23 3PY 0.57142 -0.20806 0.07645 0.61931 -0.81326 24 3PZ 0.26508 -0.25711 -0.06480 -0.42249 0.29000 25 4XX 0.14682 -0.42973 -0.04682 -0.04093 0.20388 26 4YY 0.11548 0.12844 0.00464 0.02406 0.02862 27 4ZZ -0.27098 0.32236 0.05964 0.03424 -0.21463 28 4XY -0.14617 0.10051 0.06853 0.16093 -0.12659 29 4XZ -0.05710 0.11356 0.18954 -0.25485 0.01437 30 4YZ 0.18250 -0.03589 0.09689 -0.13912 -0.08443 31 3 C 1S 0.02341 -0.00738 0.00237 0.02730 -0.04214 32 2S 0.30412 -0.16857 -0.02849 0.43145 -0.48446 33 2PX -0.03226 -0.04521 0.04297 0.01765 -0.00042 34 2PY 0.02231 -0.09372 0.00794 0.11258 0.07826 35 2PZ -0.07810 0.05938 -0.01942 -0.04808 -0.01122 36 3S -1.37905 0.10016 -0.87815 -1.30600 2.47000 37 3PX 0.24273 -0.30325 -0.59079 1.21158 -0.43120 38 3PY -0.27407 -0.22065 -0.84933 0.15857 0.28164 39 3PZ 0.05107 -0.48674 -0.06686 0.73937 -0.86438 40 4XX -0.09089 0.07113 0.16952 -0.06709 0.42414 41 4YY 0.11564 -0.14064 0.00130 -0.27691 -0.31442 42 4ZZ -0.02537 0.07155 -0.14208 0.31432 -0.05509 43 4XY 0.08827 0.05167 0.00865 0.18804 -0.06326 44 4XZ -0.25253 -0.24556 -0.05881 -0.01690 -0.26992 45 4YZ 0.10158 -0.08560 0.08745 0.19450 -0.07380 46 4 C 1S 0.00565 -0.00294 0.01579 -0.01175 0.00990 47 2S 0.12043 0.18404 0.15794 0.31734 0.41501 48 2PX -0.02649 0.01904 -0.09547 -0.01183 0.07982 49 2PY 0.03809 0.03416 0.03671 -0.22312 -0.02466 50 2PZ -0.03322 -0.05724 -0.09323 0.04338 0.04093 51 3S -0.53350 -0.47874 -0.93851 0.49004 -1.57884 52 3PX 0.36883 0.44719 1.42777 -1.56330 -0.13626 53 3PY -0.60661 0.45934 -1.02842 -0.06710 0.97774 54 3PZ 0.66653 0.97365 1.71042 -0.33839 -0.31793 55 4XX -0.07144 -0.14405 -0.08163 -0.18274 0.32777 56 4YY -0.08234 -0.09846 -0.06300 0.07155 -0.07919 57 4ZZ 0.15703 0.21129 0.15600 0.07483 -0.26543 58 4XY 0.08686 -0.11308 0.09396 0.05308 -0.22285 59 4XZ -0.09525 0.08510 -0.08541 -0.00333 -0.07208 60 4YZ 0.06282 -0.11671 0.17095 0.19027 0.03326 61 5 C 1S -0.01414 -0.02005 -0.05237 0.01932 0.00314 62 2S -0.49287 -0.28035 -0.40902 0.24287 -0.06791 63 2PX 0.12381 -0.07897 0.04415 -0.02104 0.04324 64 2PY 0.08556 -0.00514 -0.01434 0.06866 0.01752 65 2PZ -0.04674 -0.01914 0.06563 0.03252 0.01911 66 3S 1.52961 1.15051 2.99020 -1.53821 0.16211 67 3PX -0.10255 0.44773 0.55176 -0.09389 0.23120 68 3PY 0.12106 -0.07709 0.33592 0.02635 -0.61552 69 3PZ 0.90065 0.33537 0.77411 -0.80043 -0.28353 70 4XX 0.12626 0.17899 -0.13703 0.11333 0.32452 71 4YY -0.00170 -0.09027 0.12224 0.12196 -0.21501 72 4ZZ -0.08856 -0.08957 0.02867 -0.24876 -0.09522 73 4XY 0.09424 -0.15940 -0.13775 -0.09055 -0.04297 74 4XZ -0.13704 -0.06137 0.10727 -0.18232 -0.13869 75 4YZ -0.41416 -0.16306 0.18329 0.14454 -0.09344 76 6 C 1S 0.03360 0.00792 -0.00746 -0.01140 -0.00729 77 2S 0.09695 -0.00267 0.50243 -0.04586 0.02296 78 2PX -0.06757 -0.07776 0.09468 0.01212 -0.02156 79 2PY -0.07324 0.00673 -0.10114 -0.07618 -0.14561 80 2PZ 0.06958 0.01672 0.06577 0.03142 -0.05179 81 3S -0.75361 -0.32348 -0.74470 0.68597 -0.21694 82 3PX -0.04221 0.32858 -0.48201 0.17062 -0.22540 83 3PY -0.27070 -0.15037 0.03705 0.20004 0.33087 84 3PZ -0.88470 -0.69171 -0.02200 0.21514 0.26998 85 4XX 0.18935 0.18490 -0.03049 0.19771 -0.20143 86 4YY -0.10524 0.04907 -0.35241 -0.14070 0.00166 87 4ZZ -0.05990 -0.22372 0.35709 -0.03448 0.18267 88 4XY 0.18799 -0.19675 -0.00399 0.01422 0.30994 89 4XZ -0.06328 0.22479 -0.24833 -0.05717 0.01814 90 4YZ -0.28864 0.13733 0.04129 0.12223 0.08982 91 7 H 1S -0.05914 -0.13665 -0.03756 0.01355 -0.06674 92 2S -0.23936 -0.04182 0.08188 -0.03525 0.12526 93 8 H 1S 0.41784 0.23623 -0.24193 -0.13768 -0.04800 94 2S 0.23803 0.23786 0.06131 -0.09572 -0.10238 95 9 H 1S 0.15771 -0.02914 -0.12054 0.01853 -0.16962 96 2S 0.11207 -0.13918 0.01805 -0.14534 -0.13396 97 10 H 1S -0.12629 -0.08068 -0.36443 -0.03635 0.24573 98 2S -0.22005 0.01385 -0.34093 0.14104 0.13055 99 11 C 1S -0.00543 0.01035 0.00001 -0.00991 -0.01135 100 2S -0.06616 0.25592 -0.03596 -0.23309 -0.08445 101 2PX -0.00716 -0.04479 -0.01386 0.00018 -0.02359 102 2PY 0.00448 -0.05949 0.03425 0.01260 -0.02299 103 2PZ -0.02358 -0.03089 -0.04115 0.01505 0.02104 104 3S 0.32873 -0.83223 0.03683 0.96531 0.19756 105 3PX -0.21040 0.34916 -0.42399 0.29175 0.12674 106 3PY 0.01971 0.34670 0.33405 -0.54857 -0.06600 107 3PZ -0.16792 -0.19085 -0.56987 -0.27152 0.10809 108 4XX -0.04915 -0.20036 -0.03776 -0.54735 0.04160 109 4YY -0.12863 -0.13795 -0.34722 0.42879 -0.01106 110 4ZZ 0.18270 0.36485 0.38457 0.12505 -0.00134 111 4XY 0.05137 -0.09497 0.29468 -0.05475 -0.20439 112 4XZ -0.01356 0.09550 -0.15195 0.25637 -0.01847 113 4YZ 0.13947 0.03855 0.25341 0.04992 -0.02060 114 12 H 1S 0.04142 0.00169 0.24148 -0.04636 -0.10691 115 2S 0.03705 0.02639 0.20427 -0.17571 -0.06024 116 13 H 1S -0.07089 -0.08630 -0.17752 -0.08964 0.00493 117 2S 0.01294 -0.04682 -0.16000 -0.11118 -0.03767 118 14 H 1S -0.04250 0.09878 -0.02513 0.13273 -0.13264 119 2S -0.06373 0.07036 -0.02748 0.08738 0.02675 120 15 Br 1S -0.00113 -0.00388 -0.00325 0.00707 -0.00333 121 2S 0.00287 0.01458 0.01681 -0.03613 0.01677 122 3S 0.00626 0.00673 -0.00885 0.01636 -0.01004 123 4S -0.02633 -0.08755 -0.07023 0.15999 -0.06142 124 5S -0.12212 -0.20948 0.03377 0.13428 0.38686 125 6S 0.37146 0.81736 0.15026 -0.78090 -0.62129 126 7PX 0.00134 0.00667 0.00120 -0.00726 -0.00020 127 7PY -0.00135 -0.00195 -0.00387 0.00736 0.00328 128 7PZ -0.00196 -0.00412 -0.00215 0.00551 -0.00586 129 8PX -0.00437 -0.02190 -0.00382 0.02417 0.00158 130 8PY 0.00452 0.00664 0.01281 -0.02424 -0.01133 131 8PZ 0.00631 0.01325 0.00683 -0.01852 0.01850 132 9PX 0.02086 0.08512 0.00432 -0.09319 -0.05963 133 9PY -0.02210 -0.04503 -0.05228 0.08532 0.06030 134 9PZ -0.02099 -0.03451 -0.01305 0.08957 -0.02791 135 10PX -0.06868 -0.10125 0.08909 -0.09955 0.33292 136 10PY 0.01971 0.18399 -0.00961 0.09372 -0.01703 137 10PZ 0.02714 -0.04899 -0.03382 -0.12162 -0.20777 138 11XX -0.00205 -0.00512 0.00825 -0.00874 0.01249 139 11YY -0.00585 -0.01438 0.00258 -0.01570 -0.01371 140 11ZZ -0.00440 0.00155 -0.00196 0.00734 0.00698 141 11XY 0.00178 0.01402 0.00270 0.00714 -0.00766 142 11XZ -0.00076 -0.01262 -0.00757 -0.00463 -0.02786 143 11YZ 0.00481 0.00238 0.00534 -0.00015 0.01264 144 12XX -0.10426 -0.28222 -0.16146 0.43662 -0.06141 145 12YY -0.10439 -0.19805 -0.14269 0.46077 0.18420 146 12ZZ -0.10330 -0.31863 -0.07526 0.25935 -0.02003 147 12XY -0.00976 -0.10518 -0.00319 -0.08971 0.01773 148 12XZ -0.00271 0.09834 0.05878 -0.00623 0.21654 149 12YZ -0.03379 -0.01594 -0.04685 0.02140 -0.06848 150 16 H 1S 0.26848 0.17946 0.19280 -0.32199 0.06047 151 2S -0.01516 0.20350 0.23135 -0.24619 0.09331 152 17 H 1S -0.32843 0.21855 0.06972 -0.14597 0.29029 153 2S -0.23979 0.14430 -0.08838 -0.01353 0.22389 154 18 H 1S -0.07252 -0.07435 0.07976 -0.02639 -0.18323 155 2S 0.11617 -0.02077 0.01916 0.01652 -0.15180 156 19 H 1S -0.16795 0.45242 -0.12625 -0.09651 -0.22739 157 2S -0.01939 0.29076 -0.00680 -0.02166 0.06230 158 20 H 1S 0.03959 -0.18662 0.00283 -0.14101 -0.05271 159 2S 0.10616 -0.26293 0.00331 0.11250 0.01110 131 132 133 134 135 V V V V V Eigenvalues -- 1.91554 1.95633 1.97338 2.00633 2.03189 1 1 C 1S -0.02571 0.00260 0.03013 0.02536 0.01860 2 2S 0.23587 0.15540 0.32297 -0.03434 0.05426 3 2PX 0.08126 -0.03862 -0.03257 -0.00416 -0.00245 4 2PY 0.07782 0.10476 0.00166 -0.10292 -0.01750 5 2PZ 0.09413 -0.07131 0.00532 0.03105 0.01132 6 3S 0.49077 -0.14251 -1.46205 -0.59283 -0.29964 7 3PX -0.11121 -0.00482 -0.49684 0.04254 -0.31667 8 3PY -0.21390 -0.32240 -0.63406 -0.51383 -0.47332 9 3PZ 0.18273 0.19550 -0.34722 0.23511 0.11887 10 4XX 0.24316 0.09299 0.15530 0.31801 0.29896 11 4YY -0.10028 -0.08217 -0.22004 -0.14435 0.01806 12 4ZZ -0.15750 -0.01613 0.06046 -0.13139 -0.27145 13 4XY 0.00732 0.08228 0.15158 -0.04122 0.14445 14 4XZ -0.30301 -0.04957 -0.28260 0.10427 -0.11333 15 4YZ 0.14495 0.05851 -0.18931 -0.04664 -0.05310 16 2 C 1S 0.00289 0.00086 -0.04397 0.02960 -0.00417 17 2S 0.49096 -0.06202 -0.10337 0.16369 0.18089 18 2PX -0.05235 -0.07724 0.04346 -0.10297 -0.10517 19 2PY 0.02612 -0.07007 0.10786 -0.01675 0.01492 20 2PZ -0.13437 -0.02236 -0.05064 -0.06118 -0.12374 21 3S -0.97637 -0.40298 1.78838 -0.96993 -0.14657 22 3PX 0.11408 -0.25087 0.00123 0.01201 0.08652 23 3PY -0.33893 0.50531 0.38740 -0.31753 0.22570 24 3PZ 0.58473 0.14546 -0.51775 0.19596 0.11372 25 4XX -0.05651 -0.11345 -0.22697 0.32378 0.31138 26 4YY 0.17206 -0.01252 -0.12116 -0.31340 -0.42835 27 4ZZ -0.15002 0.10220 0.33970 -0.00502 0.07255 28 4XY -0.32055 0.35667 -0.15005 0.02878 0.17632 29 4XZ -0.22490 -0.00566 -0.17565 0.07429 -0.14236 30 4YZ 0.03537 0.21505 -0.07686 -0.18941 0.04251 31 3 C 1S -0.01017 -0.00779 0.01756 -0.00829 -0.02288 32 2S -0.17645 -0.47841 0.41816 -0.18400 -0.52317 33 2PX -0.06882 0.12631 -0.12530 0.02143 0.03514 34 2PY -0.21604 0.11021 -0.11796 0.07660 0.07565 35 2PZ 0.14920 0.07013 0.01125 -0.00004 0.06102 36 3S 0.09797 1.12296 -1.77103 0.68691 1.20097 37 3PX -0.43739 -0.24185 0.69951 -0.76893 0.12815 38 3PY -0.01992 -0.19770 0.05196 -0.08270 0.42202 39 3PZ -0.54296 -0.73568 0.62314 -0.49381 -0.73916 40 4XX 0.00819 -0.20029 -0.16638 0.30518 0.03222 41 4YY 0.00687 0.24040 -0.08876 0.15617 -0.18067 42 4ZZ -0.02885 -0.01005 0.22891 -0.44348 0.20891 43 4XY -0.16603 0.12647 -0.14919 -0.13579 0.05894 44 4XZ 0.00182 -0.02086 0.04437 -0.36044 -0.30281 45 4YZ -0.26681 -0.03937 0.02154 -0.15121 -0.33609 46 4 C 1S -0.03550 0.00936 -0.00008 -0.00496 0.02116 47 2S -0.77482 0.20612 -0.16228 -0.19728 0.10544 48 2PX 0.04024 -0.03407 0.08292 -0.13400 -0.03917 49 2PY 0.21205 0.03786 0.08022 0.01686 0.10668 50 2PZ -0.03191 -0.08450 0.11967 -0.05293 -0.10429 51 3S 1.70002 -0.86333 0.46107 0.48169 -1.13447 52 3PX 0.31766 0.26600 0.09267 0.09461 -0.27584 53 3PY 0.10766 0.69922 -0.78379 0.27543 0.21492 54 3PZ 0.18811 0.04145 0.42605 -0.42313 -0.29839 55 4XX -0.24959 0.00786 0.26925 0.01839 0.09993 56 4YY 0.17084 0.02472 -0.07825 0.15324 -0.26818 57 4ZZ 0.12504 -0.05861 -0.17955 -0.15092 0.13607 58 4XY -0.09430 0.08468 -0.00349 -0.16285 0.21879 59 4XZ 0.26175 -0.22344 0.04658 0.12500 -0.16963 60 4YZ -0.10759 -0.19528 -0.20066 0.16188 -0.12164 61 5 C 1S 0.01716 -0.02840 -0.00373 0.03838 0.00417 62 2S 0.30507 0.11872 -0.31717 0.38697 0.17862 63 2PX -0.14878 -0.04040 0.00903 0.01482 0.02873 64 2PY -0.05973 -0.07819 0.08116 0.04758 -0.03314 65 2PZ -0.04984 0.05443 -0.00957 0.02434 0.01710 66 3S -0.98396 0.46956 0.43194 -1.70690 -0.45496 67 3PX 0.19461 0.17343 0.34139 -0.06917 0.03376 68 3PY 0.12443 -0.08419 0.09842 0.71091 0.06883 69 3PZ 0.01980 0.19381 0.11016 -0.23671 -0.25467 70 4XX -0.18975 0.00962 0.37044 -0.00803 0.01818 71 4YY -0.06061 -0.06395 -0.15974 0.33522 -0.22935 72 4ZZ 0.21612 0.02396 -0.19186 -0.33371 0.19821 73 4XY -0.13287 -0.27034 -0.15385 -0.32921 -0.02080 74 4XZ 0.12795 -0.31613 0.20410 0.07457 -0.14695 75 4YZ -0.08020 -0.17046 -0.15338 0.00500 0.21831 76 6 C 1S -0.02957 -0.00676 -0.02042 -0.04744 -0.01544 77 2S 0.12689 0.18114 -0.06842 -0.42169 -0.08884 78 2PX 0.08928 0.05573 -0.00381 0.02779 0.02492 79 2PY 0.00573 -0.02306 -0.11402 0.08173 -0.02053 80 2PZ 0.01837 0.02026 0.10365 0.01958 0.00236 81 3S 0.49916 0.05042 0.79044 1.88284 0.66902 82 3PX 0.04232 -0.26883 0.41541 0.84553 0.28061 83 3PY 0.19116 -0.16966 -0.11728 -0.34147 -0.14865 84 3PZ -0.20686 -0.40853 0.20532 0.27389 -0.00028 85 4XX -0.04839 -0.07217 0.26051 0.17612 0.06862 86 4YY -0.18434 -0.31205 -0.07383 0.09093 0.01506 87 4ZZ 0.20465 0.38692 -0.20764 -0.25488 -0.07772 88 4XY -0.10390 -0.13311 -0.12918 -0.17049 -0.13200 89 4XZ 0.06551 0.00887 -0.28604 -0.17896 0.15443 90 4YZ 0.28803 -0.06413 -0.13857 -0.09104 -0.00146 91 7 H 1S -0.23254 -0.29662 0.22221 0.13403 -0.08491 92 2S -0.04628 -0.12120 0.00404 0.03877 -0.01322 93 8 H 1S -0.17464 -0.01384 -0.15901 -0.19314 0.03298 94 2S 0.07972 0.07816 0.04322 0.07145 0.03031 95 9 H 1S 0.05170 -0.18832 0.13116 0.34380 -0.20226 96 2S 0.09545 0.06994 -0.16014 -0.00560 0.00987 97 10 H 1S 0.06363 -0.12078 0.02044 -0.31867 0.16282 98 2S 0.13150 0.09869 -0.05664 0.09354 -0.07861 99 11 C 1S 0.02517 0.00193 0.00256 0.00681 -0.00984 100 2S 0.22253 0.00575 0.02415 -0.05851 -0.10476 101 2PX 0.05283 0.01768 -0.03340 0.03799 -0.03645 102 2PY 0.02094 -0.02173 -0.01053 0.03027 -0.01328 103 2PZ -0.00188 0.05825 0.02841 -0.00455 -0.04070 104 3S -1.14081 -0.25264 0.13448 -0.19762 0.52975 105 3PX 0.39231 0.21576 -0.29221 0.10986 -0.27512 106 3PY 0.34271 -0.08821 0.20362 -0.13140 0.01126 107 3PZ -0.03528 0.49503 -0.01911 0.32666 -0.15210 108 4XX -0.07312 0.35164 0.31052 -0.00048 -0.07748 109 4YY -0.10622 0.03360 -0.25348 0.14247 0.08749 110 4ZZ 0.20073 -0.37101 -0.03856 -0.11537 0.00365 111 4XY -0.01969 -0.28354 -0.09744 -0.02819 0.24128 112 4XZ 0.17862 0.27836 -0.14667 0.20099 -0.47408 113 4YZ -0.20702 -0.01006 0.26145 0.03851 -0.15174 114 12 H 1S -0.09145 -0.37021 0.04338 -0.13769 0.34727 115 2S 0.09195 -0.06358 0.06655 -0.03257 -0.08080 116 13 H 1S -0.06739 0.38866 0.15012 0.18296 -0.28556 117 2S 0.01404 0.04197 -0.05883 0.05422 -0.01660 118 14 H 1S 0.27560 -0.05074 -0.25953 0.07261 -0.10913 119 2S 0.04796 -0.01856 -0.03969 -0.04002 -0.05809 120 15 Br 1S -0.00160 0.00132 -0.00064 -0.00528 -0.00111 121 2S 0.00412 -0.00646 0.00159 0.02283 -0.00171 122 3S 0.00968 0.00367 0.00376 -0.00045 0.02211 123 4S -0.04231 0.02376 -0.01578 -0.11863 -0.03685 124 5S -0.03957 -0.00312 -0.12112 -0.18082 -0.16662 125 6S 0.17279 -0.18364 0.34152 0.86592 0.41194 126 7PX 0.00727 0.00225 0.00075 0.00895 0.00928 127 7PY -0.00503 0.00302 -0.00309 -0.00284 -0.00085 128 7PZ -0.00248 -0.00191 0.00221 -0.00270 -0.00753 129 8PX -0.02422 -0.00773 -0.00257 -0.02947 -0.03090 130 8PY 0.01646 -0.00971 0.01023 0.00907 0.00294 131 8PZ 0.00846 0.00661 -0.00741 0.00853 0.02486 132 9PX 0.09657 0.04069 0.02189 0.11062 0.12946 133 9PY -0.04619 0.02394 -0.03973 -0.02021 -0.01979 134 9PZ -0.04543 -0.03485 0.03341 -0.02019 -0.09163 135 10PX 0.03641 0.05008 -0.13051 -0.06216 -0.01470 136 10PY -0.13417 0.03964 -0.01358 -0.03518 0.03582 137 10PZ 0.04581 -0.07143 -0.01895 0.04078 -0.06970 138 11XX -0.00661 0.00328 -0.01433 -0.00973 -0.01277 139 11YY 0.00367 -0.00423 0.00213 0.00690 -0.02073 140 11ZZ -0.01400 -0.00021 0.00512 -0.00657 -0.00164 141 11XY -0.01048 0.00914 -0.00352 -0.00471 0.00029 142 11XZ 0.00416 -0.00258 0.00168 -0.01116 -0.00580 143 11YZ 0.00225 -0.00244 0.00414 0.00482 0.00482 144 12XX -0.15303 -0.00906 0.01045 -0.31606 -0.20901 145 12YY -0.20882 0.08755 -0.13180 -0.38276 -0.08994 146 12ZZ -0.05185 0.01597 -0.12215 -0.27325 -0.26302 147 12XY 0.10904 -0.06612 0.03581 0.04045 0.00538 148 12XZ -0.00255 0.05783 -0.03735 0.07279 0.09131 149 12YZ -0.03272 0.01267 -0.03201 -0.02089 -0.04443 150 16 H 1S 0.16459 0.11681 -0.13815 0.46862 0.06024 151 2S 0.23108 0.11231 -0.13095 0.13398 0.06370 152 17 H 1S -0.10253 -0.09053 -0.27327 0.16639 -0.11188 153 2S 0.06758 -0.08499 0.05024 -0.00323 0.06124 154 18 H 1S -0.17462 0.33127 -0.04714 0.14515 0.32632 155 2S -0.04971 0.16057 -0.02079 -0.12406 0.00091 156 19 H 1S -0.19477 0.00199 0.10572 0.11556 0.13455 157 2S 0.09027 0.04327 -0.04578 -0.07108 -0.04579 158 20 H 1S -0.23344 -0.09394 -0.19018 -0.07544 -0.28657 159 2S -0.09807 -0.06188 -0.06180 -0.01206 -0.10900 136 137 138 139 140 V V V V V Eigenvalues -- 2.06202 2.10441 2.15193 2.17769 2.19569 1 1 C 1S 0.02589 -0.00815 0.00590 0.01351 0.03855 2 2S 0.06918 0.14648 0.01129 -0.00104 0.00036 3 2PX -0.00939 0.06506 -0.01764 -0.07421 0.01458 4 2PY -0.00872 0.01588 0.03543 0.03371 -0.09630 5 2PZ -0.04029 0.03652 -0.04768 -0.06262 -0.09277 6 3S -0.70491 -0.05837 -0.09870 -0.21261 -0.75622 7 3PX 0.16192 0.23211 0.23717 -0.43332 -0.21569 8 3PY -0.20525 0.08380 -0.27952 0.07721 -0.33350 9 3PZ -0.46177 0.01301 0.18049 -0.27234 -0.33517 10 4XX -0.12447 -0.15796 -0.06579 -0.09827 0.18450 11 4YY -0.04633 0.08351 -0.10536 0.21596 -0.25962 12 4ZZ 0.16456 0.00536 0.16908 -0.08288 0.15950 13 4XY -0.24226 -0.23771 -0.12192 0.30911 -0.35896 14 4XZ -0.05091 0.00075 0.02477 -0.12839 -0.39856 15 4YZ -0.07753 0.16111 -0.01518 -0.36723 -0.03385 16 2 C 1S -0.01229 0.01743 0.00748 -0.06170 -0.02939 17 2S -0.14992 0.13355 0.05221 -0.47784 0.00429 18 2PX 0.03275 -0.03761 -0.00087 0.04431 0.01059 19 2PY -0.00377 -0.04083 0.01083 0.01582 -0.00062 20 2PZ 0.02526 -0.01710 0.04159 -0.02233 -0.09715 21 3S 0.30434 -0.73806 -0.58452 2.13762 0.55165 22 3PX -0.47312 -0.12074 -0.32989 0.33978 0.08339 23 3PY 0.14095 -0.28266 0.23575 0.82121 -0.03862 24 3PZ -0.33090 0.22634 0.21757 -0.67064 -0.39711 25 4XX 0.15535 0.07304 0.13451 -0.03254 -0.16486 26 4YY -0.32634 0.02293 -0.44321 -0.08691 0.23488 27 4ZZ 0.17378 -0.09580 0.29236 0.14612 -0.12924 28 4XY 0.01730 -0.03278 -0.01999 0.23404 0.10955 29 4XZ 0.02373 -0.03770 -0.23826 -0.08646 0.51813 30 4YZ -0.12139 -0.03607 0.28574 -0.27210 -0.50246 31 3 C 1S -0.01887 -0.03424 -0.01688 0.04291 -0.00454 32 2S -0.10507 -0.57692 -0.00620 0.36190 -0.35465 33 2PX 0.02195 -0.01333 -0.03956 0.06080 0.06394 34 2PY 0.10116 0.01431 0.03175 0.03088 0.05787 35 2PZ -0.03726 0.04382 0.00172 -0.05236 0.02797 36 3S 1.07512 2.28280 0.55006 -2.08754 0.86992 37 3PX -0.26415 -0.12333 -0.46776 0.58194 -0.04295 38 3PY 0.00759 0.36960 -0.04303 0.14202 0.32240 39 3PZ -0.28147 -0.63942 -0.29769 0.35349 -0.51701 40 4XX 0.08515 0.04757 0.14425 -0.08257 -0.14160 41 4YY -0.28946 -0.19760 0.03436 0.05621 0.08812 42 4ZZ 0.21174 0.23572 -0.20438 -0.01520 0.16371 43 4XY -0.02027 0.16695 -0.15898 -0.30195 -0.15293 44 4XZ 0.15840 0.00631 0.34532 -0.32683 -0.07561 45 4YZ -0.13606 -0.17511 -0.09234 -0.11559 -0.07593 46 4 C 1S 0.00707 -0.00168 0.01026 0.02480 0.00868 47 2S 0.45392 0.28888 0.17539 -0.12742 0.17462 48 2PX 0.07677 0.05825 -0.00675 0.02105 -0.02070 49 2PY 0.04460 0.12684 0.02456 -0.00737 0.01535 50 2PZ 0.01194 0.05080 -0.00948 0.01946 -0.04887 51 3S -0.80929 -0.67158 -0.60241 -0.49598 -0.76180 52 3PX 1.07369 0.08808 0.86911 0.77562 0.33233 53 3PY 1.47061 1.18215 0.73021 -0.41893 0.77178 54 3PZ 0.45711 -0.61126 0.41123 0.82303 -0.01716 55 4XX -0.00041 -0.16428 -0.16514 -0.34008 -0.12185 56 4YY -0.01431 -0.10306 0.26285 0.26222 0.01029 57 4ZZ -0.01017 0.22211 -0.11592 0.14012 0.03420 58 4XY 0.07112 0.18296 -0.24473 -0.08311 -0.05478 59 4XZ -0.14113 -0.04978 0.12696 -0.23703 0.01950 60 4YZ 0.06723 -0.02857 0.24649 0.12962 0.04716 61 5 C 1S -0.04363 -0.00832 -0.01848 -0.06892 -0.00447 62 2S -0.32316 0.06017 -0.19811 -0.41115 -0.14381 63 2PX 0.06645 -0.08296 0.00603 0.01430 0.02395 64 2PY 0.01828 -0.05064 -0.03349 -0.02774 0.00995 65 2PZ 0.06318 0.06990 0.00954 0.08507 -0.00665 66 3S 1.92956 0.06018 1.09713 2.48586 0.42069 67 3PX -0.07646 -0.40430 0.17248 0.13978 0.14673 68 3PY -0.73039 -0.00199 -0.14774 -0.78729 -0.20401 69 3PZ 0.48726 0.06288 0.44814 0.85096 0.01327 70 4XX -0.06822 -0.20081 0.11567 -0.14210 -0.06787 71 4YY 0.05340 0.49062 -0.06807 -0.05475 -0.14341 72 4ZZ 0.02006 -0.28924 -0.01789 0.17060 0.26555 73 4XY -0.08342 -0.00736 -0.05727 0.38060 -0.16388 74 4XZ -0.05547 0.20507 0.00967 0.17240 -0.11768 75 4YZ -0.34565 -0.18809 -0.11893 -0.33388 0.00770 76 6 C 1S 0.01105 0.00383 -0.00081 0.05347 -0.02236 77 2S 0.08016 -0.09714 -0.15098 0.26318 0.14833 78 2PX -0.00893 -0.03939 -0.03018 -0.09066 0.08743 79 2PY 0.00539 0.07103 -0.03543 -0.07678 -0.05154 80 2PZ -0.00067 -0.01649 -0.04646 0.05355 -0.02149 81 3S -0.63707 -0.06437 0.26050 -1.58656 0.14089 82 3PX -0.42739 -0.21309 -0.06131 -0.83287 0.17688 83 3PY -0.35258 -0.19883 -0.31887 0.07548 -0.14814 84 3PZ 0.33529 0.24391 -0.26049 -0.27867 0.11901 85 4XX -0.09961 -0.15099 0.04362 -0.41630 0.06163 86 4YY 0.03720 0.07069 -0.16654 0.12497 -0.02472 87 4ZZ 0.04515 0.11009 0.17730 0.33214 -0.13950 88 4XY -0.15079 -0.16920 0.03723 0.01798 -0.05938 89 4XZ -0.24058 -0.14004 0.49549 -0.14752 0.27753 90 4YZ -0.25599 0.26401 -0.21967 -0.06634 -0.33059 91 7 H 1S 0.18963 0.05605 -0.39876 0.03411 -0.06619 92 2S 0.03363 0.02024 0.03602 -0.13032 0.08877 93 8 H 1S -0.05740 -0.24359 0.32718 0.04988 0.22114 94 2S -0.08551 -0.03086 -0.08997 -0.05605 0.00658 95 9 H 1S -0.06645 0.34095 -0.01001 -0.06253 -0.22375 96 2S -0.02236 -0.06767 -0.00901 0.07014 -0.02330 97 10 H 1S -0.14382 -0.34153 -0.04304 0.07889 0.04251 98 2S 0.18141 0.03504 -0.01598 0.06026 0.02339 99 11 C 1S 0.02328 0.01647 0.01721 0.00072 0.00781 100 2S 0.15895 0.21642 0.12110 -0.02500 0.07559 101 2PX 0.09132 -0.04511 -0.00828 -0.00833 -0.01940 102 2PY 0.06039 0.01819 0.05312 0.01393 -0.00313 103 2PZ -0.01744 0.02517 -0.00891 0.00054 0.00809 104 3S -1.35991 -0.79643 -0.90118 -0.07786 -0.47975 105 3PX 0.63535 0.14819 0.14726 -0.10864 0.09028 106 3PY 0.49884 0.34731 0.35660 0.05129 0.19883 107 3PZ -0.01445 0.42775 0.01274 -0.18922 0.05574 108 4XX -0.02528 0.01058 -0.24728 -0.10466 -0.07405 109 4YY -0.33896 0.06948 0.10560 0.10797 0.10038 110 4ZZ 0.39649 -0.09419 0.15103 0.00487 -0.01741 111 4XY -0.03812 -0.50781 -0.22831 -0.03298 -0.10347 112 4XZ 0.16442 -0.43283 -0.24051 0.03447 -0.17263 113 4YZ -0.64342 0.21277 0.21898 0.21615 0.13208 114 12 H 1S -0.21085 0.21063 0.23352 0.05555 0.15424 115 2S 0.01572 -0.13734 -0.03484 0.03114 -0.06452 116 13 H 1S -0.34847 0.17852 0.01638 0.05958 0.05302 117 2S 0.06932 0.07363 -0.00115 -0.02224 -0.03719 118 14 H 1S 0.41819 -0.41984 -0.16710 -0.04702 -0.12965 119 2S -0.02045 0.07110 0.09818 0.04774 0.06248 120 15 Br 1S 0.00128 0.00129 0.00064 -0.00082 -0.00047 121 2S -0.00442 -0.01016 0.00082 0.00434 0.00116 122 3S -0.00398 0.01661 -0.01093 -0.00487 0.00216 123 4S 0.03220 0.01705 0.01556 -0.00759 -0.00893 124 5S 0.07727 -0.11332 -0.10530 0.26529 0.09150 125 6S -0.27470 0.09325 0.15558 -0.48968 -0.19402 126 7PX -0.00413 0.00290 -0.00332 -0.00471 0.00061 127 7PY 0.00359 -0.00119 0.00165 -0.00052 -0.00030 128 7PZ -0.00082 -0.00408 0.00193 0.00028 -0.00293 129 8PX 0.01354 -0.00997 0.01056 0.01635 -0.00172 130 8PY -0.01201 0.00440 -0.00547 0.00129 0.00113 131 8PZ 0.00266 0.01371 -0.00606 -0.00146 0.00956 132 9PX -0.04444 0.05166 -0.01724 -0.09825 -0.00970 133 9PY 0.05100 -0.04304 0.02051 0.01768 -0.01338 134 9PZ -0.00456 -0.05672 0.00686 0.02894 -0.02838 135 10PX -0.03138 0.02984 -0.07979 0.10945 0.11163 136 10PY -0.00265 0.14552 -0.00034 -0.13495 0.05501 137 10PZ -0.05548 -0.08256 0.04685 -0.04582 -0.07804 138 11XX -0.00468 -0.00282 0.00117 0.00264 0.00594 139 11YY 0.00588 -0.02051 0.01141 0.00219 -0.00994 140 11ZZ 0.00672 0.00268 0.00714 -0.00310 -0.00164 141 11XY 0.00665 0.00967 -0.00045 -0.01142 0.00518 142 11XZ -0.00165 -0.00388 0.00682 -0.00634 -0.00968 143 11YZ 0.00470 -0.00094 0.00127 0.00595 -0.00242 144 12XX 0.17011 -0.07858 0.05022 0.12100 -0.04266 145 12YY 0.09673 0.07543 -0.02827 0.06171 0.07342 146 12ZZ 0.06101 -0.12257 0.00889 0.12507 -0.00837 147 12XY -0.07676 -0.06371 -0.01665 0.06681 -0.03974 148 12XZ 0.02271 0.07446 -0.04519 0.01228 0.08543 149 12YZ -0.02803 -0.00225 -0.00583 -0.04986 0.00353 150 16 H 1S -0.23422 -0.19236 -0.06151 0.24433 0.00191 151 2S 0.16697 0.03197 0.19880 -0.11562 0.12488 152 17 H 1S -0.06943 0.06904 -0.35244 -0.10606 0.45452 153 2S -0.05026 -0.01523 0.00802 0.02836 -0.03195 154 18 H 1S 0.15249 -0.02063 0.39848 -0.01014 -0.30286 155 2S 0.08625 0.00791 0.03485 0.14795 0.10318 156 19 H 1S -0.10032 -0.15151 -0.04304 0.23491 -0.28848 157 2S -0.13449 0.11012 -0.04669 -0.06139 0.03669 158 20 H 1S 0.27269 0.23409 0.12382 -0.22493 0.12042 159 2S -0.03392 -0.00645 -0.05644 -0.00316 -0.10563 141 142 143 144 145 V V V V V Eigenvalues -- 2.22799 2.23649 2.25997 2.36289 2.40370 1 1 C 1S -0.00070 0.01150 0.00363 -0.03435 0.02678 2 2S -0.00026 -0.02464 -0.06739 0.00177 -0.02982 3 2PX 0.02828 -0.00078 0.01302 0.00223 0.02809 4 2PY -0.00308 -0.03271 -0.00363 0.07080 -0.12069 5 2PZ 0.06098 -0.00378 0.03137 0.06993 0.01053 6 3S 0.37979 -0.26311 0.17158 0.49615 -0.45904 7 3PX -0.38863 0.12608 0.11663 0.07361 -0.04545 8 3PY -0.09885 -0.13086 0.18424 0.15784 -0.20674 9 3PZ 0.17895 -0.08891 -0.31395 0.00975 0.00805 10 4XX 0.42306 0.05943 -0.20220 -0.11213 -0.04233 11 4YY -0.05414 -0.07468 0.07735 -0.03788 -0.03631 12 4ZZ -0.37585 0.04370 0.16434 0.05499 0.14025 13 4XY 0.38709 -0.16683 -0.25675 -0.00799 0.36373 14 4XZ 0.31377 0.00732 -0.00560 0.34149 -0.29087 15 4YZ -0.25805 0.04552 0.22078 -0.44112 0.06228 16 2 C 1S 0.02542 0.00744 0.02821 0.01223 0.02094 17 2S 0.14487 0.07208 -0.04594 -0.12837 0.02483 18 2PX -0.07539 0.01100 -0.06248 0.05391 -0.14235 19 2PY -0.04502 -0.00572 -0.03921 0.00276 -0.10844 20 2PZ -0.00471 0.01271 0.02800 0.10293 -0.04155 21 3S -0.93614 -0.48153 -0.51844 0.19758 -0.54699 22 3PX 0.04016 -0.33472 -0.28605 0.11055 -0.27230 23 3PY -0.59950 -0.07417 -0.34965 0.06799 -0.19979 24 3PZ 0.39591 -0.11832 0.05883 -0.04107 0.00697 25 4XX 0.18396 0.21380 -0.04151 0.03382 -0.24370 26 4YY 0.13237 -0.27633 -0.07915 0.09558 -0.05692 27 4ZZ -0.30448 0.04461 0.21426 -0.08417 0.35146 28 4XY -0.23778 -0.07802 -0.05547 -0.30986 -0.26731 29 4XZ 0.32461 -0.05495 -0.10666 -0.21871 -0.06062 30 4YZ 0.04786 -0.01373 0.11896 -0.25434 0.11203 31 3 C 1S -0.06042 0.02245 -0.01992 0.04599 -0.05915 32 2S -0.26510 0.11912 -0.20715 0.29257 0.01380 33 2PX -0.02540 0.01158 -0.03059 -0.07316 -0.11561 34 2PY 0.13162 -0.04740 0.01170 -0.24147 0.03127 35 2PZ -0.04922 0.01290 0.01050 0.10069 -0.07648 36 3S 2.65447 -1.05222 1.22247 -1.95970 1.51153 37 3PX -0.71097 -0.37838 -0.34363 0.22070 -0.34986 38 3PY 0.60387 -1.02091 -0.01970 -0.47025 0.17695 39 3PZ -1.03782 0.36606 -0.32504 0.78663 -0.45373 40 4XX 0.00089 0.38326 0.08714 0.24700 -0.10335 41 4YY -0.10689 -0.50148 0.15396 -0.16266 0.15524 42 4ZZ 0.07010 0.16964 -0.19261 -0.07481 -0.16483 43 4XY 0.13550 0.03217 0.07799 0.07119 0.29978 44 4XZ 0.42502 -0.11224 -0.04031 -0.22629 -0.01622 45 4YZ -0.16492 0.13281 -0.12935 0.26922 -0.35778 46 4 C 1S 0.03793 -0.00770 0.00084 -0.11785 0.00157 47 2S 0.61999 -0.05944 -0.02102 -0.16417 0.13428 48 2PX 0.09007 0.00489 -0.04444 -0.10251 -0.03845 49 2PY 0.02454 -0.10833 0.00488 0.00806 0.12973 50 2PZ 0.00644 0.11689 -0.07565 -0.01495 -0.14960 51 3S -2.16788 0.42108 -0.08598 3.08860 -0.24325 52 3PX 0.49992 0.88532 -0.30498 -0.38743 -0.22818 53 3PY 2.05039 -0.81849 0.38690 -0.80325 0.87845 54 3PZ -0.17610 1.21865 -0.50983 0.04076 -0.55849 55 4XX -0.06052 -0.26019 -0.13588 -0.19553 0.07200 56 4YY -0.03021 -0.11515 0.05653 0.07330 -0.27397 57 4ZZ -0.00926 0.40037 0.08372 -0.06835 0.15411 58 4XY 0.00898 0.20762 -0.12416 0.25185 0.16577 59 4XZ -0.05125 -0.06247 0.21687 0.49371 0.16714 60 4YZ 0.37980 0.01115 0.12990 -0.38900 0.26074 61 5 C 1S -0.01715 -0.02299 0.02346 0.04423 0.05008 62 2S 0.04646 -0.20343 0.08063 0.13263 0.02076 63 2PX 0.07090 0.02340 0.00125 -0.14198 0.07388 64 2PY 0.00262 0.00004 0.01509 0.00558 0.10435 65 2PZ 0.08509 0.02867 -0.03787 -0.14178 -0.07918 66 3S 0.26764 1.24443 -0.62684 -1.31924 -1.19909 67 3PX 0.43730 0.58409 -0.27878 -0.43127 0.05486 68 3PY -0.49474 0.21264 -0.42199 0.27811 0.21053 69 3PZ 0.00393 0.40428 -0.52311 -0.44251 -0.29620 70 4XX -0.00667 -0.04506 -0.00661 -0.15363 -0.48645 71 4YY -0.28508 -0.24358 -0.44141 0.20431 0.39130 72 4ZZ 0.22278 0.28346 0.48096 0.02082 0.18978 73 4XY -0.08376 0.17357 0.10965 0.00424 -0.26367 74 4XZ 0.00141 0.23929 -0.42839 -0.55991 -0.15971 75 4YZ -0.10393 0.23567 0.01146 0.08929 0.12855 76 6 C 1S -0.02245 -0.00684 0.00956 0.01292 -0.05419 77 2S -0.16200 -0.09525 0.00810 0.02475 0.01370 78 2PX -0.03833 0.00507 0.00767 0.00615 0.16542 79 2PY -0.02405 -0.01353 0.01482 0.10440 -0.00969 80 2PZ -0.01903 -0.01977 -0.02274 -0.00157 0.00432 81 3S 0.34483 0.36581 -0.36451 -0.11462 1.10498 82 3PX 0.33937 0.11267 -0.12624 -0.06452 0.32769 83 3PY 0.26911 -0.07771 0.23134 0.10959 0.01975 84 3PZ 0.35757 0.03490 0.59455 -0.18099 0.02071 85 4XX 0.04714 0.07850 0.15710 0.02341 -0.16938 86 4YY -0.06173 0.02966 0.06625 -0.29698 0.40834 87 4ZZ 0.00395 -0.09148 -0.20509 0.27446 -0.39051 88 4XY -0.07699 -0.04423 -0.21220 0.07103 0.45713 89 4XZ -0.15261 0.21391 -0.60923 0.01249 0.01219 90 4YZ -0.06323 -0.06122 0.12736 -0.17759 -0.31043 91 7 H 1S 0.10681 -0.07418 0.46746 -0.12537 0.08451 92 2S 0.16988 0.07884 0.02316 -0.08580 -0.10343 93 8 H 1S -0.18337 0.09821 -0.39651 0.04753 0.22144 94 2S -0.02801 -0.05755 -0.03262 0.01609 -0.15121 95 9 H 1S -0.17389 -0.11629 -0.40461 -0.11511 -0.06528 96 2S -0.07635 0.00642 0.10466 0.11532 0.01388 97 10 H 1S 0.16384 0.07800 0.41569 -0.02682 -0.19811 98 2S 0.13753 -0.11174 -0.01484 -0.01603 0.13653 99 11 C 1S 0.01583 0.00301 -0.00780 0.02356 0.00858 100 2S 0.09516 -0.01023 -0.19710 -0.03843 0.04400 101 2PX 0.02376 0.01405 0.03385 0.07341 0.01497 102 2PY 0.02728 0.02448 0.00719 0.09703 0.02624 103 2PZ 0.03310 0.02300 0.02864 0.02882 0.00972 104 3S -0.88842 -0.19224 0.32930 -0.35416 -0.32547 105 3PX 0.44148 -0.06970 -0.16100 -0.08945 0.27174 106 3PY 0.31514 0.03936 -0.12487 0.26294 0.03933 107 3PZ 0.19089 0.03343 -0.01505 0.03135 0.26315 108 4XX -0.06308 0.39590 -0.09656 0.07993 0.07034 109 4YY -0.01731 -0.26107 0.18625 -0.09926 -0.06768 110 4ZZ 0.08520 -0.12355 -0.04402 0.10254 -0.00828 111 4XY -0.33734 -0.16310 -0.08642 -0.19449 -0.16706 112 4XZ -0.02504 0.52122 -0.06217 -0.16974 0.07250 113 4YZ 0.06933 0.32902 0.19070 -0.03705 0.00796 114 12 H 1S -0.00601 -0.38225 0.06485 0.05289 -0.09671 115 2S -0.12473 0.19341 0.03094 0.12928 -0.07741 116 13 H 1S 0.08657 0.40888 0.04548 -0.01414 0.10618 117 2S -0.08327 -0.09406 -0.05076 0.04940 -0.01516 118 14 H 1S -0.09069 -0.00856 -0.16633 -0.11888 -0.01360 119 2S 0.08110 0.00835 0.01483 -0.03911 0.01641 120 15 Br 1S 0.00214 -0.00111 0.00100 0.00016 0.00207 121 2S -0.00954 0.00419 -0.00284 -0.00637 -0.01076 122 3S 0.00188 0.00209 -0.00459 0.01917 0.00769 123 4S 0.04483 -0.02645 0.02430 -0.00513 0.03879 124 5S -0.28930 0.11353 0.16829 -0.09496 -0.16442 125 6S 0.45469 -0.12518 -0.48901 0.29916 0.17805 126 7PX -0.00095 0.00125 -0.00223 0.00191 0.00015 127 7PY 0.00579 -0.00154 0.00283 -0.00498 0.00243 128 7PZ -0.00059 -0.00100 -0.00060 0.00114 -0.00017 129 8PX 0.00236 -0.00380 0.00750 -0.00627 -0.00115 130 8PY -0.01887 0.00496 -0.00940 0.01671 -0.00776 131 8PZ 0.00263 0.00278 0.00215 -0.00408 0.00110 132 9PX 0.03525 -0.00466 -0.04285 0.02046 0.03460 133 9PY 0.05105 -0.00827 0.03944 -0.06723 0.01447 134 9PZ -0.04101 0.01483 -0.01520 0.02445 -0.02910 135 10PX -0.19537 0.05809 0.16001 -0.06987 -0.08333 136 10PY 0.15915 -0.07084 -0.02728 0.00085 0.08759 137 10PZ 0.06746 -0.04715 0.00667 0.08330 0.06204 138 11XX -0.00399 -0.00173 0.01286 -0.01305 -0.00399 139 11YY 0.00071 -0.00212 -0.00291 -0.01007 -0.00006 140 11ZZ 0.00588 -0.00116 -0.00053 -0.00552 -0.00069 141 11XY 0.01232 -0.00352 -0.00387 -0.00106 0.00788 142 11XZ 0.00905 -0.00647 0.00038 0.00117 0.00787 143 11YZ -0.00639 0.00687 -0.00427 -0.00330 -0.00576 144 12XX 0.01160 -0.01221 0.04570 -0.03808 0.01080 145 12YY 0.02907 -0.03794 0.17232 -0.10967 0.02658 146 12ZZ -0.07137 0.00042 0.14137 -0.05520 -0.00222 147 12XY -0.13103 0.03101 0.01828 0.04623 -0.06268 148 12XZ -0.02803 0.03926 0.01355 -0.04444 -0.02935 149 12YZ 0.04417 -0.04174 0.03256 0.02535 0.04210 150 16 H 1S -0.24715 0.00827 0.09310 0.11634 0.07406 151 2S 0.32038 0.06972 0.05327 -0.13510 0.05547 152 17 H 1S 0.22403 -0.05816 -0.06891 -0.06752 -0.11661 153 2S -0.10899 0.06410 0.01128 0.03445 0.06171 154 18 H 1S -0.19045 0.12543 0.07570 -0.17429 0.02090 155 2S -0.07915 -0.02217 -0.05725 0.01434 0.02886 156 19 H 1S 0.42240 -0.07724 -0.19431 0.22197 -0.03052 157 2S -0.11898 -0.04117 0.00594 -0.16272 0.03161 158 20 H 1S -0.41856 0.11286 0.24406 0.00681 -0.13812 159 2S -0.08561 -0.01187 -0.02946 0.02079 0.02898 146 147 148 149 150 V V V V V Eigenvalues -- 2.45140 2.49366 2.51166 2.66010 2.69851 1 1 C 1S 0.02646 -0.06203 -0.01167 -0.01028 -0.02138 2 2S -0.17306 -0.08063 -0.06701 -0.01743 -0.10134 3 2PX -0.11657 -0.03078 0.13122 0.10858 -0.01365 4 2PY -0.07703 0.16777 -0.15221 -0.09004 0.06167 5 2PZ -0.10757 -0.00540 0.21513 0.16256 0.00302 6 3S -0.67146 1.27695 0.23225 0.33415 0.81133 7 3PX 0.08439 -0.06152 0.50769 0.32565 -0.05370 8 3PY 0.06896 0.65510 -0.40240 -0.35544 0.20637 9 3PZ -0.35922 0.09406 0.74807 0.50632 -0.01422 10 4XX 0.16729 -0.34498 0.09945 0.07940 -0.12294 11 4YY 0.18000 0.35201 -0.58059 -0.42584 0.06931 12 4ZZ -0.23057 -0.09404 0.49233 0.33124 0.05814 13 4XY 0.17818 -0.21366 0.21553 0.05319 -0.23329 14 4XZ -0.29608 0.24874 0.39755 0.24081 0.02746 15 4YZ 0.24282 -0.21145 0.26973 0.11599 -0.16484 16 2 C 1S -0.06690 -0.02753 0.03703 0.00758 0.04429 17 2S -0.15194 -0.06273 -0.10259 0.07804 0.02573 18 2PX 0.07701 0.16989 0.15123 0.15265 -0.16032 19 2PY 0.10417 0.11033 0.03804 0.09087 -0.12913 20 2PZ -0.10231 0.04442 0.18384 0.08234 -0.00162 21 3S 1.91361 0.63569 -0.43696 -0.13403 -1.30390 22 3PX 0.13146 0.64373 0.56558 0.59121 -0.34395 23 3PY 0.48260 0.43065 0.28232 0.27669 -0.28693 24 3PZ -0.47798 0.12759 0.57814 0.53830 0.13910 25 4XX 0.06431 0.16720 0.11222 0.06602 -0.27128 26 4YY -0.18756 0.09829 0.36987 0.27411 0.13389 27 4ZZ 0.00860 -0.25857 -0.36477 -0.34737 0.22601 28 4XY 0.44397 0.42801 0.15711 0.19524 -0.34396 29 4XZ 0.27905 -0.19809 -0.48231 -0.35265 -0.10771 30 4YZ 0.13764 -0.06882 0.02627 -0.07733 -0.17085 31 3 C 1S 0.07521 0.02413 0.04061 -0.02003 -0.06138 32 2S 0.49773 -0.01613 -0.01625 0.03421 -0.02864 33 2PX 0.07185 0.11092 0.04823 0.04602 -0.08080 34 2PY -0.01025 0.18384 -0.07321 0.25034 0.05121 35 2PZ -0.02332 -0.06616 0.07661 -0.14386 -0.04781 36 3S -3.06531 -0.48467 -0.98690 0.55913 1.58538 37 3PX 0.63589 0.50219 0.34957 0.37079 -0.62456 38 3PY -0.29192 0.70947 -0.07429 0.89538 -0.24729 39 3PZ 0.96055 -0.33339 0.13724 -0.51116 -0.42962 40 4XX -0.00138 -0.27660 0.01024 -0.39640 -0.09226 41 4YY 0.01221 0.04781 -0.04742 0.20990 0.35182 42 4ZZ -0.00592 0.31842 0.05827 0.16618 -0.40119 43 4XY -0.30037 -0.45316 -0.08166 -0.27455 0.45678 44 4XZ 0.01263 -0.02401 -0.09468 -0.03523 -0.29680 45 4YZ 0.34571 -0.29809 0.18182 -0.45220 -0.25560 46 4 C 1S -0.11110 0.01117 -0.00768 0.01074 0.02634 47 2S -0.34595 -0.06783 -0.17952 -0.01037 0.12585 48 2PX 0.10473 0.03633 0.10419 -0.07028 0.13687 49 2PY 0.11940 0.11641 -0.02245 0.21430 0.15881 50 2PZ 0.09632 -0.06471 0.12969 -0.19333 0.03490 51 3S 3.77966 -0.11104 0.63037 -0.43613 -0.87747 52 3PX 0.20384 0.25553 0.45519 -0.32442 0.69185 53 3PY -0.34299 0.67710 -0.10818 0.68516 0.84355 54 3PZ 0.50585 0.13323 0.55796 -0.75583 0.37373 55 4XX -0.11367 0.12136 -0.31084 0.41545 0.05983 56 4YY 0.40713 -0.13219 0.46621 -0.44471 0.32629 57 4ZZ -0.39240 -0.00903 -0.10516 0.04415 -0.39404 58 4XY 0.49835 0.06402 0.13251 0.10948 0.54694 59 4XZ 0.37094 0.06839 -0.30564 0.32409 -0.36471 60 4YZ 0.06641 0.25281 -0.20370 0.49979 0.43515 61 5 C 1S 0.01622 0.04438 -0.00270 -0.00980 -0.04699 62 2S 0.16704 -0.10445 0.03727 -0.06383 0.02148 63 2PX -0.04936 0.11469 0.16222 -0.19265 0.13257 64 2PY -0.02514 0.10852 0.03083 -0.04665 -0.01870 65 2PZ -0.03141 -0.03893 0.08126 -0.08308 0.14926 66 3S -0.81229 -0.59753 -0.07250 0.18633 1.14784 67 3PX -0.12607 0.67018 0.49128 -0.80220 0.30975 68 3PY 0.20128 0.27441 0.16099 -0.30414 -0.18409 69 3PZ -0.35645 -0.02363 0.23963 -0.20218 0.24029 70 4XX 0.00345 -0.11560 -0.05440 0.14939 0.27543 71 4YY 0.00107 -0.02161 -0.19275 0.12599 -0.35166 72 4ZZ -0.02938 0.26731 0.28641 -0.30500 -0.04372 73 4XY 0.15234 -0.44895 -0.24847 0.45153 0.10952 74 4XZ -0.06543 0.11690 0.30887 -0.31869 0.35636 75 4YZ 0.14545 0.10797 -0.05473 0.06691 0.13936 76 6 C 1S -0.00381 0.00361 -0.06410 0.01396 0.02044 77 2S -0.01849 -0.04553 -0.02714 -0.00847 0.06270 78 2PX 0.01236 0.07242 0.11758 -0.10627 -0.03666 79 2PY -0.04410 0.27379 -0.09450 -0.18642 0.03952 80 2PZ 0.02505 -0.07588 0.03061 0.04877 -0.01242 81 3S 0.31551 -0.06473 1.24147 -0.36206 -0.69857 82 3PX 0.02580 0.33503 0.43335 -0.25584 -0.09255 83 3PY -0.00495 0.93159 -0.31047 -0.66812 0.24285 84 3PZ -0.00700 -0.32481 0.04785 0.21782 0.03633 85 4XX -0.06727 0.46449 -0.06951 -0.21940 0.18315 86 4YY 0.20307 -0.36358 0.35900 0.16415 -0.26551 87 4ZZ -0.14150 -0.07212 -0.40979 0.09768 0.09146 88 4XY -0.01230 0.61943 0.02321 -0.46064 -0.01965 89 4XZ -0.02213 -0.14304 -0.03552 0.17289 0.14377 90 4YZ 0.10814 0.18147 -0.29185 -0.07396 0.14427 91 7 H 1S 0.05615 0.00029 0.10440 -0.02180 -0.05254 92 2S -0.12217 0.01126 0.04835 0.06295 0.14601 93 8 H 1S -0.00760 0.01826 0.07074 0.00408 0.00238 94 2S -0.02020 0.00980 -0.00344 0.02806 -0.00244 95 9 H 1S -0.00153 -0.06765 -0.00981 0.01394 0.00334 96 2S -0.01847 -0.03801 0.04814 -0.00699 -0.10472 97 10 H 1S 0.07111 -0.05863 0.03422 0.01590 0.08542 98 2S -0.00339 -0.00234 0.07929 -0.02294 -0.07109 99 11 C 1S 0.06302 0.02318 0.02158 0.00437 0.03364 100 2S 0.02095 0.12631 0.06619 -0.02140 -0.13473 101 2PX 0.17716 0.00880 0.03429 0.02185 0.13202 102 2PY 0.26911 0.03979 0.06324 0.03801 0.19381 103 2PZ 0.06916 0.01485 0.01948 0.00548 0.05074 104 3S -1.45475 -0.79335 -0.62566 -0.05062 -0.67210 105 3PX 0.32105 0.32746 0.15774 0.07030 0.25289 106 3PY 0.73844 0.32087 0.26069 0.02718 0.28411 107 3PZ 0.04818 0.03826 0.00916 0.06183 0.13216 108 4XX 0.09695 0.07124 -0.07243 0.11667 0.03246 109 4YY -0.35262 -0.13415 0.06503 -0.21780 -0.13427 110 4ZZ 0.37461 0.08803 0.03632 0.10368 0.18782 111 4XY -0.50131 -0.11999 -0.12385 -0.05393 -0.30468 112 4XZ -0.13780 0.03865 -0.16713 0.13682 -0.06327 113 4YZ -0.17226 0.04624 -0.11947 0.06469 -0.22525 114 12 H 1S -0.00938 -0.01337 0.07710 -0.07894 -0.07115 115 2S 0.11650 -0.04802 -0.01333 -0.01704 -0.01036 116 13 H 1S -0.04496 0.07171 -0.02673 0.01196 -0.05231 117 2S 0.02281 -0.09683 0.00884 0.00596 0.02024 118 14 H 1S -0.06093 0.01815 -0.00505 0.00637 -0.00284 119 2S 0.03646 0.07565 0.04495 -0.00989 0.00186 120 15 Br 1S -0.00006 0.00057 0.00037 0.00040 0.00024 121 2S -0.00125 -0.00444 -0.00590 -0.00159 0.00016 122 3S 0.00514 0.00615 0.01290 0.00056 -0.00290 123 4S -0.00363 0.01275 0.00892 0.00526 0.00253 124 5S -0.01000 0.03971 0.10106 -0.06935 -0.08301 125 6S 0.12037 -0.14119 -0.24950 0.07457 0.13832 126 7PX -0.00256 -0.00178 -0.00111 0.00066 0.00004 127 7PY -0.00534 -0.00048 -0.00243 -0.00006 0.00148 128 7PZ 0.00301 -0.00152 -0.00112 -0.00118 -0.00212 129 8PX 0.00866 0.00596 0.00385 -0.00246 -0.00044 130 8PY 0.01783 0.00159 0.00794 0.00024 -0.00485 131 8PZ -0.01024 0.00497 0.00347 0.00420 0.00728 132 9PX -0.04159 -0.02462 -0.02362 0.02263 0.01486 133 9PY -0.06683 -0.00456 -0.02313 -0.00320 0.01194 134 9PZ 0.04886 -0.01625 -0.00197 -0.02990 -0.03844 135 10PX -0.07118 0.00829 0.04612 -0.02319 -0.01639 136 10PY -0.04014 -0.01881 -0.05752 -0.00160 0.06173 137 10PZ 0.06574 -0.03584 -0.04995 0.00194 0.01367 138 11XX -0.00826 -0.00390 -0.00950 0.00051 0.00237 139 11YY 0.00163 -0.00330 -0.00707 0.00148 0.00314 140 11ZZ -0.00124 -0.00193 -0.00509 -0.00015 0.00149 141 11XY -0.00113 0.00093 -0.00393 0.00042 0.00494 142 11XZ 0.00298 -0.00181 -0.00376 0.00417 0.00090 143 11YZ -0.00343 0.00428 0.00344 0.00221 -0.00131 144 12XX 0.06379 0.06093 0.07462 -0.01986 -0.03400 145 12YY -0.10541 0.03895 0.02244 -0.00773 -0.01190 146 12ZZ 0.01183 0.01794 0.03049 -0.02916 -0.03207 147 12XY 0.04248 -0.00715 0.03674 0.00009 -0.05223 148 12XZ -0.07313 0.01523 0.02095 -0.01030 0.02189 149 12YZ 0.01422 -0.04436 -0.03517 -0.02500 0.00907 150 16 H 1S 0.03326 -0.00262 0.02347 0.03876 0.23412 151 2S -0.08989 0.03993 -0.09934 -0.02878 -0.00308 152 17 H 1S 0.02628 0.00418 -0.06854 -0.01595 -0.00626 153 2S -0.09291 0.01936 -0.00364 -0.02461 0.03456 154 18 H 1S 0.12513 0.04435 -0.02014 -0.03128 -0.06927 155 2S -0.09376 0.07488 -0.05559 0.01837 0.13125 156 19 H 1S -0.11381 0.06568 0.00724 -0.00952 -0.03610 157 2S -0.03801 0.00767 0.00240 -0.02707 -0.02770 158 20 H 1S -0.09214 0.08906 0.01691 0.01534 0.05211 159 2S 0.24564 0.09636 0.07605 -0.05646 -0.13565 151 152 153 154 155 V V V V V Eigenvalues -- 3.91830 4.02749 4.07377 4.16812 4.30105 1 1 C 1S -0.15273 0.20053 0.02444 -0.27400 0.22582 2 2S 0.94834 -1.04719 -0.14278 1.33451 -1.17248 3 2PX 0.01648 -0.00783 0.03816 -0.05209 0.01807 4 2PY 0.03502 0.00916 -0.03648 -0.03875 0.07512 5 2PZ 0.00888 -0.01742 0.05562 -0.01851 0.00346 6 3S 0.40769 -0.89902 0.00383 1.50843 -1.63264 7 3PX -0.06101 0.02751 -0.06059 0.13644 -0.01343 8 3PY -0.08641 -0.05583 0.11105 0.09208 -0.27744 9 3PZ 0.05995 -0.00087 -0.11703 -0.08216 0.11816 10 4XX -0.60882 0.74166 0.12039 -0.99993 0.83659 11 4YY -0.54377 0.71447 -0.01321 -0.95682 0.97684 12 4ZZ -0.53457 0.68104 0.17198 -1.03041 0.81536 13 4XY -0.04391 0.01024 0.02766 0.01188 -0.07215 14 4XZ 0.05507 -0.07711 0.04311 0.00171 0.02147 15 4YZ -0.00675 0.00875 0.03957 -0.02529 -0.06660 16 2 C 1S -0.16172 0.23080 -0.20183 -0.03217 0.09724 17 2S 0.96663 -1.29386 1.08304 0.14592 -0.34455 18 2PX 0.01279 0.01903 0.02848 -0.06116 0.02209 19 2PY 0.02523 0.02052 -0.01482 -0.04041 0.04165 20 2PZ -0.01983 0.00321 0.02805 -0.03014 0.00052 21 3S 0.39356 -0.85242 0.79541 0.33094 -0.97232 22 3PX -0.01119 -0.08994 -0.15374 0.22454 -0.17123 23 3PY -0.03013 0.00809 0.00546 0.11147 -0.32314 24 3PZ 0.08710 -0.12390 0.10564 -0.01098 0.07374 25 4XX -0.56967 0.84487 -0.72165 -0.16228 0.39640 26 4YY -0.60906 0.88608 -0.70971 -0.19425 0.35550 27 4ZZ -0.58419 0.83518 -0.80542 -0.00118 0.23486 28 4XY 0.07202 -0.03261 0.05702 -0.07425 0.07211 29 4XZ 0.01609 -0.05517 -0.00286 0.06950 -0.04006 30 4YZ 0.01422 0.00127 -0.00205 -0.00681 0.00334 31 3 C 1S -0.18598 0.11477 -0.25197 0.26748 -0.22639 32 2S 1.03908 -0.52493 1.17570 -1.10489 1.04169 33 2PX -0.01882 0.03780 0.01529 -0.03575 0.04002 34 2PY 0.02909 0.07873 -0.03264 -0.03150 -0.00294 35 2PZ -0.00370 -0.02476 0.07689 -0.06173 0.08755 36 3S 0.51136 -0.96345 1.55213 -1.81659 2.46164 37 3PX 0.03241 -0.07613 0.02049 0.12764 -0.30514 38 3PY -0.15270 -0.35324 0.11539 0.09060 0.13476 39 3PZ -0.13189 0.22110 -0.41430 0.49090 -0.51349 40 4XX -0.67194 0.34209 -0.85419 0.97674 -0.81382 41 4YY -0.63049 0.43491 -0.89806 0.94130 -0.96354 42 4ZZ -0.67938 0.44010 -0.93908 0.86680 -0.83280 43 4XY -0.01405 -0.06849 0.06153 0.05866 -0.03398 44 4XZ -0.05976 -0.00505 -0.04345 0.00700 0.00553 45 4YZ -0.04707 -0.05343 0.01930 0.04559 0.09258 46 4 C 1S -0.23732 -0.17388 0.00444 0.17308 0.25042 47 2S 1.21642 0.74626 -0.09100 -0.86123 -1.21961 48 2PX -0.04951 0.04063 0.06916 0.08256 0.00774 49 2PY 0.01384 0.13685 -0.02117 0.03913 -0.03744 50 2PZ 0.00104 -0.00563 0.10130 -0.00444 0.03842 51 3S 0.81033 1.04319 -0.22960 -0.48594 -2.24904 52 3PX 0.36603 -0.11515 -0.14661 -0.48497 -0.01956 53 3PY -0.01435 -0.62614 0.27332 -0.27672 0.55751 54 3PZ 0.09538 0.08768 -0.36172 -0.02752 -0.23346 55 4XX -0.84064 -0.55538 -0.03269 0.66711 0.93687 56 4YY -0.78961 -0.56092 0.18996 0.71447 1.04115 57 4ZZ -0.81518 -0.65192 0.00407 0.55738 0.98696 58 4XY -0.00396 0.08561 0.06805 0.14253 0.03917 59 4XZ 0.03841 0.03838 -0.09459 -0.00062 0.04390 60 4YZ -0.01320 0.06824 -0.05074 0.13064 -0.06392 61 5 C 1S -0.21028 -0.04546 0.29007 0.17135 0.03765 62 2S 1.24373 0.29881 -1.52467 -0.79962 -0.16755 63 2PX 0.02389 0.04680 0.04903 -0.04234 -0.04795 64 2PY -0.01176 0.03876 -0.00505 -0.02579 -0.01485 65 2PZ 0.03681 0.01183 0.03819 -0.01570 -0.01630 66 3S 0.79832 0.06843 -1.43648 -1.35315 -0.39784 67 3PX -0.05021 -0.13958 -0.25306 0.10579 0.21123 68 3PY 0.01971 0.01378 -0.14336 0.13053 0.00597 69 3PZ 0.04425 -0.09201 -0.03237 -0.11376 -0.01052 70 4XX -0.72837 -0.17520 1.04888 0.65403 0.16972 71 4YY -0.82077 -0.21124 1.04548 0.61932 0.17850 72 4ZZ -0.74926 -0.15431 1.12564 0.57095 0.05105 73 4XY 0.03270 -0.02318 -0.06968 0.07131 0.06502 74 4XZ 0.05200 0.05862 0.00830 -0.06935 -0.11779 75 4YZ -0.01647 0.01193 0.01749 0.01764 -0.01219 76 6 C 1S -0.16970 0.11274 0.23893 -0.13978 -0.30948 77 2S 1.03230 -0.67058 -1.20137 0.70513 1.53904 78 2PX 0.03819 0.01671 0.00892 -0.04623 -0.06835 79 2PY 0.00140 0.03822 -0.03734 -0.05590 0.03925 80 2PZ 0.01263 -0.01016 0.02688 -0.00965 -0.04809 81 3S 0.45039 -0.32049 -1.18722 0.72816 2.38008 82 3PX -0.10081 -0.00813 -0.04093 0.12993 0.21217 83 3PY -0.05857 -0.13999 0.05836 0.30221 -0.10938 84 3PZ -0.08358 0.07344 -0.07185 0.04189 0.25060 85 4XX -0.60425 0.45557 0.80624 -0.56440 -1.13361 86 4YY -0.57503 0.37095 0.85930 -0.44533 -1.28681 87 4ZZ -0.68786 0.44932 0.90059 -0.52815 -1.11591 88 4XY 0.03238 0.04116 -0.08328 -0.08326 0.00070 89 4XZ -0.02446 -0.00883 0.00059 0.02473 -0.00090 90 4YZ -0.02780 0.02878 0.02348 -0.02865 0.05256 91 7 H 1S 0.07045 -0.04078 -0.05234 0.04573 0.03317 92 2S -0.21771 0.11380 0.18983 -0.09849 -0.23830 93 8 H 1S 0.07906 -0.04761 -0.07293 0.01560 -0.02031 94 2S -0.14578 0.10381 0.30128 -0.19172 -0.38182 95 9 H 1S 0.06993 0.01983 -0.09170 -0.02338 0.00060 96 2S -0.15358 -0.04153 0.38239 0.20216 0.01156 97 10 H 1S 0.07705 0.02660 -0.05715 0.00609 0.00624 98 2S -0.21094 -0.04611 0.31657 0.15117 0.08083 99 11 C 1S -0.17886 -0.33396 -0.16235 -0.24844 -0.09913 100 2S 1.15737 1.86908 0.92873 1.30877 0.58501 101 2PX -0.02235 0.00758 0.02847 0.06561 0.04517 102 2PY -0.03096 0.01023 0.02078 0.08404 0.05429 103 2PZ -0.00637 0.00116 0.02371 0.01777 0.01738 104 3S 0.36314 1.78197 0.82208 1.82841 0.77038 105 3PX 0.02834 -0.10756 -0.00516 -0.06982 -0.02201 106 3PY 0.21298 0.01584 0.00451 -0.18623 -0.11994 107 3PZ 0.01626 -0.04484 0.01952 -0.02829 0.04809 108 4XX -0.67105 -1.24524 -0.63327 -0.97936 -0.41300 109 4YY -0.66155 -1.24931 -0.62341 -0.99956 -0.46023 110 4ZZ -0.71737 -1.25921 -0.62660 -0.90611 -0.38516 111 4XY 0.05993 0.03343 -0.02600 -0.10047 -0.10035 112 4XZ 0.00447 0.02123 -0.02045 -0.00614 -0.05013 113 4YZ 0.03720 0.00855 -0.02205 -0.04466 -0.02980 114 12 H 1S 0.07878 0.07520 0.04031 0.01844 0.01153 115 2S -0.11664 -0.28806 -0.15481 -0.30245 -0.14870 116 13 H 1S 0.07616 0.07354 0.03075 0.02501 0.01582 117 2S -0.18989 -0.35157 -0.17423 -0.26438 -0.10264 118 14 H 1S 0.06274 0.08003 0.03086 0.02381 -0.02212 119 2S -0.18152 -0.39235 -0.18291 -0.27613 -0.06986 120 15 Br 1S 0.00105 0.00003 0.00078 -0.00141 -0.00022 121 2S -0.00560 -0.00333 -0.00376 0.01513 0.00561 122 3S 0.00688 0.01052 0.00335 -0.03312 -0.01515 123 4S 0.01219 -0.00234 0.01114 -0.01340 -0.00281 124 5S 0.24892 0.07461 0.16103 -0.24070 -0.14057 125 6S -0.72323 -0.12700 -0.53302 0.76394 0.22456 126 7PX 0.00007 0.00130 0.00123 -0.00371 0.00243 127 7PY -0.00109 -0.00062 0.00007 0.00295 0.00168 128 7PZ -0.00043 0.00010 -0.00135 0.00263 -0.00190 129 8PX -0.00055 -0.00421 -0.00449 0.01285 -0.00860 130 8PY 0.00377 0.00191 -0.00006 -0.01012 -0.00545 131 8PZ 0.00178 -0.00050 0.00494 -0.00938 0.00674 132 9PX -0.00361 0.00790 0.02141 -0.04968 0.05892 133 9PY -0.00624 0.00878 -0.00379 0.04147 0.00203 134 9PZ -0.00976 0.00609 -0.02758 0.04733 -0.03821 135 10PX 0.21177 0.02270 0.16874 -0.26631 -0.04118 136 10PY -0.15126 -0.11312 -0.03123 0.10336 0.14617 137 10PZ -0.12276 0.04583 -0.12902 0.17582 -0.07295 138 11XX 0.00110 -0.00826 0.00262 0.00964 0.00562 139 11YY 0.00299 0.00138 -0.00038 0.01609 0.00456 140 11ZZ -0.00586 -0.00920 -0.00161 0.01569 0.01286 141 11XY -0.00261 -0.00682 0.00396 0.00291 0.00933 142 11XZ -0.00161 0.00190 -0.00331 0.00126 -0.00151 143 11YZ -0.00002 0.00111 -0.00089 0.00111 -0.00185 144 12XX 0.08173 0.02653 0.03129 -0.01445 -0.06975 145 12YY 0.07851 -0.04723 0.10328 -0.10161 0.01076 146 12ZZ 0.14296 0.06169 0.06681 -0.08193 -0.12800 147 12XY 0.05620 0.06503 -0.00842 -0.06414 -0.08980 148 12XZ 0.05032 -0.02574 0.07272 -0.08585 0.05652 149 12YZ -0.02192 -0.00593 -0.00793 0.02607 0.01334 150 16 H 1S 0.10468 -0.00349 0.08783 -0.06320 0.02189 151 2S -0.11871 0.12378 -0.14249 0.11179 -0.11123 152 17 H 1S 0.05156 -0.08403 0.04858 0.01237 0.01957 153 2S -0.14432 0.26451 -0.30278 -0.00753 0.11369 154 18 H 1S 0.07655 -0.06636 0.05446 0.00558 -0.00437 155 2S -0.18111 0.22565 -0.16205 -0.03418 0.01921 156 19 H 1S 0.06253 -0.07076 -0.03007 0.05825 0.00183 157 2S -0.08582 0.21382 0.05860 -0.42958 0.25429 158 20 H 1S 0.07263 -0.05641 -0.00533 0.04698 -0.02413 159 2S -0.20595 0.19694 0.01300 -0.17484 0.17913 156 157 158 159 V V V V Eigenvalues -- 4.34750 4.41215 8.47426 73.98342 1 1 C 1S 0.22564 0.16136 0.00141 0.00200 2 2S -1.18657 -0.93304 0.01232 0.01580 3 2PX 0.02319 -0.00543 0.01010 0.01232 4 2PY 0.03892 0.03700 0.00596 0.00832 5 2PZ 0.04187 0.02835 0.00733 0.00987 6 3S -1.91609 -1.45728 -0.00765 -0.00416 7 3PX -0.22000 0.06350 -0.01344 -0.01822 8 3PY 0.00473 -0.10979 -0.09562 -0.12761 9 3PZ -0.30684 0.00158 -0.01773 -0.03648 10 4XX 0.85602 0.63433 0.00041 -0.00081 11 4YY 0.82571 0.71787 -0.00002 0.00006 12 4ZZ 0.97967 0.65677 -0.00146 -0.00040 13 4XY 0.01307 -0.02544 -0.00084 -0.00121 14 4XZ 0.11348 0.05841 -0.00039 -0.00072 15 4YZ -0.01844 -0.03964 0.00181 0.00287 16 2 C 1S -0.36051 -0.10456 0.00296 0.00322 17 2S 1.71818 0.66646 0.03213 0.03485 18 2PX -0.01536 -0.02010 -0.00437 -0.00674 19 2PY -0.07799 -0.00300 -0.00128 -0.00246 20 2PZ 0.08643 0.02592 -0.01004 -0.01115 21 3S 3.24787 1.03957 -0.07963 -0.08476 22 3PX 0.01701 0.07960 -0.06209 -0.08987 23 3PY 0.34094 0.01370 -0.03162 -0.04156 24 3PZ -0.39598 -0.07046 0.06555 0.08395 25 4XX -1.41903 -0.47553 -0.00841 -0.01233 26 4YY -1.33850 -0.43451 -0.00489 -0.00616 27 4ZZ -1.36489 -0.46722 0.00107 0.00016 28 4XY -0.09713 -0.05632 -0.00665 -0.00770 29 4XZ -0.10284 -0.07978 0.00909 0.01137 30 4YZ -0.03591 0.01899 0.00181 0.00249 31 3 C 1S 0.20503 0.13233 -0.00066 -0.00369 32 2S -0.88331 -0.76248 -0.05238 -0.03305 33 2PX -0.04188 -0.04060 0.03027 0.04559 34 2PY -0.04038 0.02779 -0.01826 -0.02413 35 2PZ -0.05041 -0.03079 -0.01268 -0.02302 36 3S -1.98352 -1.59381 -0.03280 -0.02382 37 3PX 0.24664 0.16286 -0.12705 -0.17119 38 3PY 0.15214 -0.15242 -0.01688 -0.01248 39 3PZ 0.32646 0.21641 -0.02100 -0.01929 40 4XX 0.81951 0.52516 0.03816 0.03004 41 4YY 0.77166 0.65382 0.01639 0.00948 42 4ZZ 0.68769 0.54649 0.02736 0.01786 43 4XY 0.14137 0.05798 -0.00877 -0.00721 44 4XZ 0.00913 0.00201 -0.02572 -0.02238 45 4YZ 0.02582 -0.10973 0.01482 0.01498 46 4 C 1S 0.14557 -0.28363 0.00170 -0.00081 47 2S -0.63711 1.43994 -0.06839 -0.06380 48 2PX 0.00974 -0.00373 -0.00320 0.00274 49 2PY 0.00742 0.05220 0.00155 -0.00592 50 2PZ -0.03372 0.00726 -0.00780 -0.01222 51 3S -1.05928 2.64651 0.02101 0.00989 52 3PX -0.01544 -0.15091 0.05478 0.06577 53 3PY -0.17696 -0.45181 0.01243 0.03992 54 3PZ 0.28342 -0.08087 0.02806 0.02843 55 4XX 0.57875 -1.14553 0.03883 0.04166 56 4YY 0.50639 -1.14704 0.03969 0.04205 57 4ZZ 0.53984 -1.17368 0.01654 0.01133 58 4XY 0.04157 -0.05051 -0.02280 -0.03046 59 4XZ 0.06178 -0.12890 -0.00573 -0.00727 60 4YZ 0.05703 0.07368 0.00849 0.01277 61 5 C 1S -0.20393 0.26439 0.00246 0.00264 62 2S 0.87638 -1.36679 0.02386 0.02650 63 2PX -0.02377 0.01552 0.00680 0.00776 64 2PY 0.05308 -0.03652 -0.00750 -0.00844 65 2PZ -0.03481 0.07611 0.00785 0.01061 66 3S 1.91167 -2.56880 -0.01996 -0.00358 67 3PX 0.14707 -0.06570 -0.01804 -0.02986 68 3PY -0.24951 0.24198 0.09377 0.11219 69 3PZ 0.12429 -0.21417 -0.04070 -0.06088 70 4XX -0.78305 1.14515 -0.00690 -0.01063 71 4YY -0.71069 1.00603 0.00175 -0.00021 72 4ZZ -0.74895 1.01594 -0.00011 0.00098 73 4XY -0.01838 0.09336 0.00777 0.00955 74 4XZ -0.06220 0.12085 -0.00048 -0.00065 75 4YZ -0.01599 -0.02139 0.00259 0.00279 76 6 C 1S 0.06051 -0.22735 -0.00453 -0.00430 77 2S -0.15553 1.23506 -0.01895 -0.02342 78 2PX 0.01920 -0.05588 -0.00110 -0.00053 79 2PY 0.01889 0.02423 0.00272 0.00299 80 2PZ 0.01323 0.00876 0.00133 0.00163 81 3S -0.59477 2.09960 0.14307 0.15581 82 3PX -0.21890 0.21324 0.07569 0.09098 83 3PY -0.12379 -0.03678 -0.04674 -0.06133 84 3PZ -0.07139 -0.04398 0.02357 0.03673 85 4XX 0.24165 -0.92897 0.00163 0.00473 86 4YY 0.12864 -0.97803 -0.01019 -0.00822 87 4ZZ 0.17801 -0.83821 -0.00768 -0.00536 88 4XY 0.10435 -0.06530 -0.00575 -0.00626 89 4XZ -0.04193 -0.00068 0.00309 0.00332 90 4YZ 0.01216 0.06943 -0.00220 -0.00263 91 7 H 1S 0.00152 -0.00343 -0.00592 -0.00580 92 2S -0.01120 -0.31321 0.01540 0.02461 93 8 H 1S 0.02090 -0.00796 -0.00522 -0.00596 94 2S 0.07963 -0.22347 0.01305 0.01781 95 9 H 1S -0.03287 0.04662 0.02193 0.02577 96 2S -0.29441 0.27593 -0.07439 -0.11212 97 10 H 1S 0.00764 -0.00006 -0.01125 -0.01450 98 2S -0.16146 0.30465 -0.03038 -0.03966 99 11 C 1S -0.06948 0.06788 0.00175 0.00267 100 2S 0.33990 -0.46379 0.02873 0.03189 101 2PX 0.01995 -0.03027 0.00598 0.00739 102 2PY 0.04218 -0.06331 -0.00425 -0.00488 103 2PZ -0.00554 -0.01523 -0.01002 -0.01287 104 3S 0.72857 -0.58206 -0.04816 -0.06036 105 3PX -0.04583 -0.02317 -0.03388 -0.04058 106 3PY -0.13711 0.12369 0.08532 0.11716 107 3PZ -0.02616 0.00255 0.06540 0.09375 108 4XX -0.27918 0.31181 0.00262 0.00435 109 4YY -0.30353 0.37869 -0.01899 -0.02123 110 4ZZ -0.23927 0.26351 -0.00171 -0.00140 111 4XY -0.05387 0.11118 0.00300 0.00366 112 4XZ -0.01175 0.05536 -0.00042 0.00005 113 4YZ -0.01141 0.03223 -0.00219 -0.00315 114 12 H 1S -0.00117 -0.00599 0.01711 0.02142 115 2S -0.13962 0.13092 -0.03511 -0.05626 116 13 H 1S -0.00781 0.00267 0.01627 0.02179 117 2S -0.05016 0.05438 0.00264 0.00050 118 14 H 1S -0.01062 0.01383 -0.00680 -0.00956 119 2S -0.05704 0.00225 -0.04874 -0.06861 120 15 Br 1S -0.00082 0.00009 0.11471 -0.94207 121 2S 0.01294 -0.00895 -1.83194 -3.34036 122 3S -0.03368 0.02788 5.59356 10.23685 123 4S 0.00016 -0.00516 -2.04439 19.79952 124 5S -0.05008 0.08256 2.22725 8.20236 125 6S 0.25383 -0.13406 3.52450 5.76882 126 7PX -0.00605 0.00291 0.00477 0.00565 127 7PY 0.00269 -0.00379 -0.00258 -0.00304 128 7PZ 0.00327 0.00026 -0.00211 -0.00243 129 8PX 0.02080 -0.00956 -0.01594 -0.01971 130 8PY -0.00917 0.01262 0.00861 0.01060 131 8PZ -0.01140 -0.00107 0.00700 0.00846 132 9PX -0.09590 0.02561 0.07035 0.09171 133 9PY 0.03326 -0.03530 -0.03793 -0.04926 134 9PZ 0.05586 0.01000 -0.03006 -0.03938 135 10PX -0.11796 0.04051 -0.13035 -0.18311 136 10PY 0.09826 -0.13318 0.06734 0.09576 137 10PZ 0.10449 0.03453 0.07390 0.10518 138 11XX 0.01652 -0.01704 -1.98492 -15.22207 139 11YY 0.01357 -0.00813 -1.98369 -15.22026 140 11ZZ 0.01465 -0.01807 -1.98379 -15.22061 141 11XY 0.00358 -0.00616 0.00009 0.00049 142 11XZ -0.00048 -0.00036 0.00028 0.00102 143 11YZ 0.00077 0.00087 -0.00054 -0.00099 144 12XX 0.05381 0.00366 -1.71845 -3.20868 145 12YY 0.02759 -0.08743 -1.72780 -3.22259 146 12ZZ 0.03473 0.05072 -1.72051 -3.21235 147 12XY -0.06795 0.08786 -0.00251 -0.00591 148 12XZ -0.06271 -0.01574 -0.00686 -0.01289 149 12YZ 0.01907 -0.01393 0.00543 0.00923 150 16 H 1S -0.03541 -0.00243 0.01192 0.01109 151 2S 0.15618 0.13564 -0.00232 -0.01612 152 17 H 1S -0.02884 -0.01354 -0.00204 -0.00449 153 2S -0.39584 -0.05831 -0.03095 -0.04577 154 18 H 1S 0.00865 0.00402 0.01756 0.02282 155 2S -0.31376 -0.19118 -0.04255 -0.06302 156 19 H 1S 0.01515 0.00014 0.01673 0.02060 157 2S 0.22848 0.18014 -0.10011 -0.14712 158 20 H 1S -0.01047 -0.00196 -0.00712 -0.00889 159 2S 0.25308 0.25053 -0.03014 -0.04098 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05096 2 2S -0.05251 0.30099 3 2PX 0.00344 -0.00906 0.40700 4 2PY 0.00517 -0.00459 0.00754 0.39642 5 2PZ 0.00529 -0.00449 -0.02126 0.00467 0.38417 6 3S -0.18675 0.28384 -0.00170 -0.01609 -0.03456 7 3PX -0.00272 0.00076 0.19552 0.00574 -0.02792 8 3PY -0.00223 0.00061 0.01404 0.17430 0.00011 9 3PZ 0.00132 -0.00354 -0.02127 0.00368 0.16329 10 4XX -0.01759 -0.00083 -0.00700 -0.01131 0.00190 11 4YY -0.01646 -0.00347 -0.00807 0.00930 -0.00618 12 4ZZ -0.01590 -0.00457 0.01339 -0.00323 0.00234 13 4XY -0.00118 0.00259 -0.01485 -0.00776 0.00986 14 4XZ 0.00181 -0.00368 0.00170 0.00962 0.01667 15 4YZ -0.00102 0.00185 0.00974 -0.00766 -0.00531 16 2 C 1S 0.01067 -0.01972 -0.03658 -0.00511 -0.05621 17 2S -0.01946 0.03257 0.07292 0.00780 0.11707 18 2PX 0.03017 -0.06140 -0.07608 -0.00675 -0.14539 19 2PY 0.00013 -0.00146 -0.00309 0.00950 -0.01027 20 2PZ 0.05366 -0.10827 -0.14912 -0.01096 -0.23185 21 3S 0.00584 0.00367 0.10027 0.03315 0.12982 22 3PX 0.00446 -0.01573 -0.01928 0.00416 -0.07270 23 3PY -0.00135 0.00167 0.00800 0.01196 -0.00693 24 3PZ 0.01037 -0.02987 -0.06639 0.00250 -0.11692 25 4XX -0.00033 -0.00007 -0.01035 -0.00159 0.00154 26 4YY 0.00208 -0.00458 -0.00451 0.00021 -0.00618 27 4ZZ -0.00417 0.00676 0.00970 -0.00025 -0.00211 28 4XY -0.00028 0.00028 -0.00253 -0.00714 0.00041 29 4XZ -0.00433 0.00803 -0.00199 0.00126 0.00832 30 4YZ -0.00010 -0.00005 0.00107 -0.01008 -0.00170 31 3 C 1S -0.00210 0.00394 0.01099 0.00392 0.00244 32 2S 0.00455 -0.01138 -0.02921 -0.01189 -0.01327 33 2PX -0.00873 0.02069 0.02921 0.02320 0.03440 34 2PY -0.00501 0.01424 0.03295 0.01032 0.00612 35 2PZ -0.00421 0.00937 0.01399 -0.00513 0.00454 36 3S 0.00202 -0.00152 -0.05323 -0.03135 0.02227 37 3PX -0.00558 0.01101 0.02663 0.02910 0.02527 38 3PY -0.00533 0.01009 0.05355 0.01077 0.00782 39 3PZ -0.00051 -0.00133 -0.00602 -0.01736 -0.01387 40 4XX -0.00093 0.00150 0.00329 0.00047 0.00308 41 4YY 0.00027 -0.00086 -0.00176 -0.00029 -0.00201 42 4ZZ -0.00025 0.00028 0.00131 -0.00036 -0.00003 43 4XY -0.00031 0.00066 0.00200 0.00070 0.00187 44 4XZ -0.00134 0.00296 0.00571 0.00127 0.00717 45 4YZ -0.00097 0.00184 0.00374 0.00092 0.00496 46 4 C 1S -0.00269 0.00450 0.00317 0.00683 0.00233 47 2S 0.00533 -0.00917 -0.00482 -0.01595 -0.00686 48 2PX -0.00351 0.00689 0.00374 0.02007 -0.00272 49 2PY -0.00546 0.01219 0.01231 0.00834 0.01668 50 2PZ -0.00152 0.00521 -0.01149 0.01453 -0.01634 51 3S 0.01336 -0.02831 -0.03568 -0.04215 -0.01209 52 3PX -0.00222 0.00441 -0.00398 0.00502 -0.01464 53 3PY -0.00377 0.00674 0.01714 -0.01025 0.01178 54 3PZ -0.00151 0.00422 -0.01706 0.01627 -0.02688 55 4XX -0.00029 0.00029 0.00032 -0.00055 0.00029 56 4YY -0.00009 -0.00019 -0.00124 0.00068 -0.00165 57 4ZZ -0.00015 0.00034 0.00116 -0.00032 0.00042 58 4XY 0.00011 -0.00045 -0.00015 -0.00112 0.00042 59 4XZ 0.00001 0.00011 0.00063 -0.00004 0.00117 60 4YZ 0.00003 -0.00046 0.00033 -0.00118 0.00073 61 5 C 1S -0.00223 0.00384 0.00521 0.00935 -0.00436 62 2S 0.00461 -0.01110 -0.01107 -0.02490 0.01331 63 2PX -0.00422 0.01140 0.01354 0.02977 -0.00585 64 2PY -0.01048 0.02511 0.00770 0.04319 -0.01911 65 2PZ 0.00062 -0.00264 0.00298 -0.00948 -0.00212 66 3S 0.00227 -0.00018 -0.04088 -0.03373 0.00396 67 3PX -0.00366 0.00874 0.01901 0.04141 -0.01155 68 3PY -0.00650 0.01230 0.00303 0.03499 -0.00932 69 3PZ -0.00166 0.00166 0.00287 -0.00703 -0.01426 70 4XX 0.00089 -0.00229 0.00111 -0.00592 0.00198 71 4YY -0.00194 0.00377 -0.00011 0.01006 -0.00380 72 4ZZ 0.00014 -0.00058 -0.00067 -0.00152 0.00080 73 4XY -0.00027 0.00043 -0.00078 0.00289 0.00003 74 4XZ 0.00017 -0.00027 0.00033 -0.00107 0.00056 75 4YZ 0.00026 -0.00063 0.00023 -0.00239 0.00048 76 6 C 1S 0.01051 -0.01910 0.01472 -0.06102 0.01716 77 2S -0.01924 0.03175 -0.03173 0.12304 -0.03561 78 2PX -0.01937 0.03812 -0.01354 0.08558 -0.02347 79 2PY 0.05834 -0.11889 0.07956 -0.27148 0.08689 80 2PZ -0.01819 0.03632 -0.02264 0.08337 -0.01737 81 3S 0.00761 -0.00043 -0.02741 0.14312 -0.02464 82 3PX -0.00492 0.01141 -0.01018 0.04673 -0.01133 83 3PY 0.01186 -0.03464 0.04764 -0.12032 0.03963 84 3PZ -0.00292 0.00935 -0.01371 0.03681 -0.00688 85 4XX 0.00154 -0.00365 0.00421 -0.00547 0.00180 86 4YY -0.00547 0.00931 -0.00588 0.00142 -0.00603 87 4ZZ 0.00160 -0.00348 0.00247 -0.00384 0.00608 88 4XY 0.00228 -0.00427 -0.00849 -0.00691 0.00411 89 4XZ -0.00077 0.00151 0.00201 0.00427 0.00356 90 4YZ 0.00266 -0.00517 0.00408 -0.00675 -0.00686 91 7 H 1S 0.00833 -0.01867 0.01522 -0.01692 0.02142 92 2S 0.00896 -0.01818 0.02655 -0.02762 0.04120 93 8 H 1S 0.00787 -0.01938 0.02012 -0.02950 -0.00847 94 2S 0.00940 -0.02063 0.03775 -0.05817 -0.02769 95 9 H 1S 0.00194 -0.00318 -0.00340 -0.00518 0.00524 96 2S 0.00061 -0.00258 0.00359 -0.00932 -0.00513 97 10 H 1S -0.00707 0.01543 -0.00266 0.03262 -0.01420 98 2S -0.00757 0.01755 0.00494 0.04868 -0.02330 99 11 C 1S -0.00020 0.00006 0.00128 0.00011 -0.00084 100 2S 0.00054 -0.00141 -0.00307 -0.00283 0.00069 101 2PX 0.00090 -0.00170 -0.00312 -0.00161 -0.00434 102 2PY 0.00116 -0.00324 0.00174 -0.00486 -0.00144 103 2PZ 0.00053 -0.00171 -0.00163 0.00136 -0.00212 104 3S 0.00149 -0.00107 -0.00790 0.00804 0.01086 105 3PX 0.00104 -0.00296 -0.00114 -0.00953 -0.00308 106 3PY 0.00079 -0.00247 -0.00153 -0.00518 -0.00730 107 3PZ 0.00110 -0.00249 0.00111 -0.00547 0.00512 108 4XX 0.00007 -0.00014 -0.00033 -0.00030 -0.00020 109 4YY 0.00003 -0.00006 0.00032 0.00005 0.00003 110 4ZZ 0.00002 -0.00021 0.00011 -0.00035 -0.00006 111 4XY 0.00006 0.00010 -0.00016 0.00014 0.00019 112 4XZ -0.00005 0.00015 0.00004 0.00048 0.00010 113 4YZ 0.00006 -0.00014 0.00010 -0.00015 0.00014 114 12 H 1S 0.00042 -0.00083 -0.00195 0.00034 -0.00139 115 2S -0.00085 0.00184 0.00225 0.00502 -0.00162 116 13 H 1S 0.00035 -0.00053 -0.00035 -0.00207 -0.00028 117 2S 0.00000 0.00045 0.00169 0.00084 0.00086 118 14 H 1S 0.00045 -0.00176 0.00072 -0.00201 0.00028 119 2S -0.00005 -0.00095 0.00366 -0.00206 -0.00242 120 15 Br 1S -0.00005 0.00075 0.00128 0.00012 0.00021 121 2S 0.00054 -0.00399 -0.00768 -0.00006 -0.00060 122 3S -0.00089 0.00349 0.00835 -0.00095 -0.00031 123 4S -0.00149 0.00522 0.01232 -0.00118 -0.00079 124 5S 0.00299 -0.00426 -0.02606 0.01234 0.01267 125 6S -0.00211 0.00337 0.03564 -0.02460 -0.02577 126 7PX -0.00113 0.00179 0.00223 -0.00237 -0.00158 127 7PY -0.00083 0.00216 0.00183 -0.00092 -0.00183 128 7PZ 0.00007 0.00016 0.00210 -0.00132 -0.00379 129 8PX 0.00278 -0.00759 -0.01147 0.00556 0.00308 130 8PY 0.00294 -0.00534 -0.00575 0.00211 0.00519 131 8PZ -0.00019 -0.00111 -0.00489 0.00456 0.01240 132 9PX -0.00503 0.01534 0.02544 -0.01090 -0.00617 133 9PY -0.00573 0.00945 0.01086 -0.00373 -0.01010 134 9PZ 0.00032 0.00213 0.00845 -0.00893 -0.02431 135 10PX -0.00290 0.01012 0.00849 -0.00075 0.00450 136 10PY -0.00449 0.00782 0.00896 -0.00537 -0.00834 137 10PZ 0.00078 0.00023 0.01100 -0.01352 -0.02541 138 11XX 0.00040 -0.00139 -0.00435 0.00118 0.00113 139 11YY 0.00029 -0.00189 -0.00441 0.00027 0.00019 140 11ZZ 0.00043 -0.00238 -0.00365 -0.00055 -0.00141 141 11XY 0.00029 -0.00086 -0.00129 0.00037 0.00027 142 11XZ 0.00029 -0.00021 -0.00234 0.00050 0.00069 143 11YZ 0.00015 -0.00030 -0.00048 -0.00037 0.00021 144 12XX 0.00105 -0.00305 -0.00791 0.00163 -0.00115 145 12YY 0.00067 -0.00159 -0.00928 0.00520 0.00391 146 12ZZ 0.00061 -0.00130 -0.01111 0.00572 0.00612 147 12XY -0.00070 0.00147 0.00329 -0.00012 0.00066 148 12XZ -0.00077 0.00188 0.00583 0.00021 0.00081 149 12YZ -0.00032 0.00079 0.00174 0.00021 -0.00150 150 16 H 1S -0.00639 0.01363 0.02399 0.00382 0.02917 151 2S -0.00641 0.01517 0.04098 0.01107 0.04072 152 17 H 1S 0.00728 -0.01816 0.00465 -0.00630 -0.03207 153 2S 0.00858 -0.01889 0.01468 -0.02198 -0.06254 154 18 H 1S 0.00795 -0.01762 -0.01710 0.01949 -0.02330 155 2S 0.00784 -0.01555 -0.03098 0.03738 -0.03744 156 19 H 1S -0.05375 0.09970 0.14763 -0.11783 -0.19047 157 2S -0.00536 0.01756 0.11916 -0.09281 -0.15130 158 20 H 1S -0.05487 0.10713 -0.22246 -0.14543 0.04258 159 2S -0.00942 0.02827 -0.16583 -0.10861 0.03262 6 7 8 9 10 6 3S 0.29240 7 3PX 0.00684 0.09599 8 3PY 0.00028 0.00770 0.08122 9 3PZ -0.01450 -0.01706 0.00149 0.07214 10 4XX 0.00058 -0.00371 -0.00495 0.00094 0.00077 11 4YY -0.00257 -0.00342 0.00332 -0.00204 -0.00003 12 4ZZ -0.00363 0.00618 -0.00102 0.00029 -0.00010 13 4XY 0.00256 -0.00750 -0.00378 0.00452 0.00048 14 4XZ -0.00543 -0.00020 0.00429 0.00683 -0.00011 15 4YZ 0.00270 0.00480 -0.00329 -0.00291 0.00005 16 2 C 1S 0.00583 -0.00780 -0.00228 -0.01217 0.00000 17 2S 0.00141 0.02069 0.00311 0.03440 -0.00033 18 2PX -0.04429 -0.03884 -0.00340 -0.05949 0.00695 19 2PY 0.00430 -0.00138 -0.00378 -0.01371 0.00005 20 2PZ -0.10259 -0.06270 -0.01239 -0.09828 -0.00189 21 3S -0.03200 0.03264 0.01188 0.03728 -0.00238 22 3PX -0.00823 -0.00994 0.00284 -0.02948 0.00237 23 3PY 0.00217 0.00423 -0.00102 -0.00866 -0.00102 24 3PZ -0.02402 -0.02639 -0.00164 -0.04962 -0.00124 25 4XX 0.00060 -0.00499 -0.00091 0.00124 0.00033 26 4YY -0.00478 -0.00222 -0.00006 -0.00258 0.00014 27 4ZZ 0.00692 0.00524 0.00019 -0.00115 -0.00041 28 4XY 0.00139 -0.00134 -0.00339 0.00012 0.00049 29 4XZ 0.00799 -0.00111 0.00072 0.00413 0.00019 30 4YZ 0.00046 0.00074 -0.00463 -0.00090 0.00008 31 3 C 1S 0.00052 0.00731 0.00410 -0.00098 -0.00162 32 2S -0.00375 -0.01644 -0.00818 -0.00452 0.00333 33 2PX 0.03716 0.02256 0.01544 0.03143 -0.00438 34 2PY 0.00245 0.02080 0.00518 0.00340 -0.00463 35 2PZ 0.02515 0.01111 -0.00239 0.01251 -0.00177 36 3S 0.00929 -0.02881 -0.01386 0.01508 0.00492 37 3PX 0.01400 0.01497 0.01250 0.01617 -0.00267 38 3PY 0.00509 0.02686 0.00616 0.00201 -0.00288 39 3PZ 0.00432 -0.00031 -0.00919 -0.00191 -0.00038 40 4XX 0.00108 0.00147 -0.00059 0.00063 -0.00019 41 4YY -0.00249 -0.00142 0.00001 -0.00103 0.00012 42 4ZZ 0.00203 0.00143 0.00059 0.00090 -0.00015 43 4XY 0.00077 0.00049 0.00044 0.00042 0.00007 44 4XZ 0.00306 0.00275 0.00078 0.00352 -0.00004 45 4YZ 0.00251 0.00159 0.00095 0.00257 0.00001 46 4 C 1S 0.01186 0.00129 0.00501 0.00007 -0.00042 47 2S -0.02287 -0.00308 -0.01061 -0.00199 0.00068 48 2PX 0.01444 -0.00326 0.01282 0.00393 -0.00065 49 2PY 0.01366 -0.00010 0.00399 0.01270 0.00016 50 2PZ -0.00690 -0.01145 0.00537 -0.00823 -0.00091 51 3S -0.04408 -0.01659 -0.02443 -0.00545 0.00183 52 3PX 0.01152 -0.00262 0.00420 -0.00423 -0.00024 53 3PY 0.00599 0.00541 -0.00357 0.00654 0.00031 54 3PZ -0.00197 -0.01052 0.00547 -0.01236 -0.00065 55 4XX 0.00103 0.00037 -0.00078 0.00005 -0.00010 56 4YY 0.00048 -0.00070 0.00066 -0.00084 0.00010 57 4ZZ 0.00028 0.00053 0.00021 0.00038 -0.00002 58 4XY -0.00238 -0.00059 -0.00110 0.00017 0.00011 59 4XZ -0.00018 0.00032 -0.00013 0.00083 -0.00006 60 4YZ 0.00013 0.00034 -0.00031 0.00069 -0.00000 61 5 C 1S 0.00530 0.00466 0.00673 -0.00386 -0.00004 62 2S -0.00919 -0.00719 -0.01452 0.00908 0.00004 63 2PX 0.00342 0.00641 0.01873 -0.00526 0.00107 64 2PY 0.04674 -0.00156 0.03507 -0.01528 0.00047 65 2PZ 0.00378 0.01147 -0.01045 -0.00193 -0.00095 66 3S 0.00791 -0.02166 -0.01656 0.00604 0.00039 67 3PX 0.00342 0.00890 0.02084 -0.00583 -0.00052 68 3PY 0.02027 -0.00112 0.02097 -0.00804 -0.00014 69 3PZ 0.00999 0.00687 -0.00467 -0.00600 -0.00062 70 4XX -0.00327 0.00065 -0.00324 0.00105 0.00017 71 4YY 0.00550 0.00003 0.00529 -0.00179 -0.00031 72 4ZZ -0.00193 -0.00067 -0.00088 0.00022 0.00013 73 4XY -0.00053 -0.00017 0.00049 0.00036 -0.00015 74 4XZ 0.00010 0.00056 -0.00031 0.00004 0.00002 75 4YZ -0.00039 -0.00012 -0.00075 0.00030 0.00010 76 6 C 1S 0.00653 0.00316 -0.01354 0.00210 0.00157 77 2S 0.00005 -0.00953 0.03674 -0.00867 -0.00374 78 2PX 0.05520 -0.00084 0.03693 -0.00477 -0.00526 79 2PY -0.12188 0.03178 -0.13046 0.03643 0.00589 80 2PZ 0.03035 -0.01034 0.02820 -0.00702 -0.00149 81 3S -0.03605 -0.00924 0.04371 -0.00456 -0.00401 82 3PX 0.01706 -0.00293 0.01877 -0.00314 -0.00255 83 3PY -0.03590 0.02027 -0.05671 0.01643 0.00267 84 3PZ 0.00401 -0.00679 0.01044 -0.00306 -0.00052 85 4XX -0.00365 0.00197 -0.00262 0.00081 0.00007 86 4YY 0.01093 -0.00251 0.00122 -0.00252 0.00002 87 4ZZ -0.00477 0.00073 -0.00170 0.00239 0.00019 88 4XY -0.00361 -0.00427 -0.00326 0.00216 0.00025 89 4XZ 0.00156 0.00111 0.00242 0.00131 -0.00016 90 4YZ -0.00514 0.00222 -0.00339 -0.00304 0.00013 91 7 H 1S -0.03367 0.00696 -0.00854 0.00888 0.00078 92 2S -0.02581 0.01110 -0.01045 0.01532 0.00092 93 8 H 1S -0.03980 0.00862 -0.02518 -0.00365 0.00142 94 2S -0.02930 0.01701 -0.03155 -0.01365 0.00162 95 9 H 1S -0.01215 -0.00778 -0.00122 0.00396 0.00096 96 2S -0.00989 -0.00222 -0.00352 -0.00157 0.00090 97 10 H 1S 0.03233 -0.00428 0.02311 -0.00870 -0.00055 98 2S 0.03183 0.00186 0.03032 -0.01229 -0.00120 99 11 C 1S 0.00263 0.00196 0.00073 -0.00089 -0.00019 100 2S -0.00488 -0.00397 -0.00220 0.00238 0.00036 101 2PX -0.00469 -0.00000 -0.00040 -0.00373 0.00003 102 2PY 0.00298 0.00829 -0.00202 -0.00509 -0.00046 103 2PZ 0.00384 -0.00023 0.00378 -0.00302 0.00022 104 3S -0.00472 -0.00641 0.00318 0.00737 0.00031 105 3PX -0.00645 -0.00041 -0.00528 -0.00246 0.00023 106 3PY 0.00045 0.00286 -0.00204 -0.00485 -0.00019 107 3PZ -0.00019 0.00059 0.00066 0.00253 0.00032 108 4XX -0.00010 -0.00014 -0.00008 -0.00020 0.00004 109 4YY -0.00021 0.00007 -0.00006 0.00011 -0.00004 110 4ZZ -0.00016 0.00027 -0.00017 -0.00009 0.00000 111 4XY -0.00066 -0.00036 -0.00003 0.00035 0.00001 112 4XZ 0.00005 -0.00014 0.00035 0.00012 0.00003 113 4YZ 0.00042 0.00007 -0.00000 0.00008 0.00004 114 12 H 1S -0.00201 -0.00164 0.00113 -0.00113 0.00030 115 2S 0.00229 0.00134 0.00292 -0.00213 0.00004 116 13 H 1S -0.00424 0.00104 -0.00272 0.00002 -0.00025 117 2S -0.00277 0.00174 0.00003 0.00054 -0.00033 118 14 H 1S 0.00369 0.00235 -0.00037 -0.00115 -0.00001 119 2S 0.00528 0.00407 -0.00133 -0.00326 -0.00015 120 15 Br 1S 0.00050 -0.00026 -0.00511 -0.00130 0.00010 121 2S -0.00355 0.00034 0.02425 0.00652 -0.00047 122 3S 0.00456 0.00155 -0.01617 -0.00497 0.00038 123 4S 0.00796 0.00245 -0.02379 -0.00782 0.00057 124 5S -0.00988 -0.01379 0.00236 0.00693 -0.00002 125 6S -0.00044 0.01651 -0.01344 -0.01265 -0.00023 126 7PX -0.00249 0.00260 0.00429 -0.00660 -0.00122 127 7PY 0.00051 0.00196 -0.00201 0.00023 0.00013 128 7PZ 0.00334 0.00154 -0.00584 0.00039 0.00015 129 8PX 0.00757 -0.00394 0.01278 0.01280 0.00075 130 8PY -0.01889 -0.00677 0.00589 0.00622 0.00022 131 8PZ 0.00580 -0.00149 0.01561 0.00898 0.00033 132 9PX -0.01348 0.00685 -0.03384 -0.02182 -0.00036 133 9PY 0.04170 0.01297 -0.01064 -0.01453 -0.00060 134 9PZ -0.01653 0.00151 -0.02812 -0.02092 -0.00089 135 10PX -0.01243 -0.00032 -0.02298 -0.01285 0.00002 136 10PY 0.03266 0.00997 -0.00988 -0.01202 -0.00030 137 10PZ -0.01573 0.00331 -0.02558 -0.02047 -0.00076 138 11XX -0.00401 -0.00170 0.00704 0.00318 0.00007 139 11YY -0.00124 0.00032 0.01118 0.00268 -0.00031 140 11ZZ -0.00082 0.00021 0.01172 0.00262 -0.00039 141 11XY 0.00169 0.00028 -0.00014 -0.00070 0.00000 142 11XZ -0.00279 -0.00169 -0.00016 -0.00042 0.00007 143 11YZ -0.00054 -0.00154 0.00008 -0.00067 0.00008 144 12XX -0.00203 -0.00314 0.00497 0.00076 0.00021 145 12YY -0.00140 -0.00392 0.00478 0.00234 -0.00018 146 12ZZ -0.00142 -0.00485 0.00454 0.00410 -0.00018 147 12XY 0.00004 0.00093 -0.00047 0.00009 0.00007 148 12XZ 0.00083 0.00289 0.00004 -0.00007 -0.00023 149 12YZ 0.00137 0.00115 -0.00035 -0.00093 -0.00023 150 16 H 1S 0.02886 0.01598 0.00364 0.02350 -0.00146 151 2S 0.02455 0.02339 0.00911 0.02444 -0.00177 152 17 H 1S -0.03005 0.00312 -0.00696 -0.02198 -0.00389 153 2S -0.02088 0.01098 -0.01123 -0.02981 -0.00286 154 18 H 1S -0.02936 -0.01221 0.01120 -0.00979 0.00030 155 2S -0.02179 -0.01529 0.01713 -0.01362 -0.00040 156 19 H 1S 0.11515 0.08044 -0.04661 -0.08640 -0.00023 157 2S 0.02910 0.06362 -0.03683 -0.06769 -0.00050 158 20 H 1S 0.10256 -0.10743 -0.06899 0.02364 0.00803 159 2S 0.02736 -0.08091 -0.05203 0.01859 0.00611 11 12 13 14 15 11 4YY 0.00093 12 4ZZ -0.00036 0.00107 13 4XY -0.00007 -0.00043 0.00132 14 4XZ -0.00015 0.00019 0.00009 0.00124 15 4YZ -0.00033 0.00026 -0.00026 -0.00053 0.00087 16 2 C 1S 0.00226 -0.00456 0.00002 -0.00485 0.00006 17 2S -0.00524 0.00777 0.00014 0.00938 -0.00010 18 2PX 0.00564 -0.00950 0.00012 -0.00123 -0.00164 19 2PY -0.00126 0.00019 0.00561 -0.00194 0.00840 20 2PZ 0.00745 0.00085 -0.00207 -0.01136 -0.00041 21 3S -0.00545 0.00993 -0.00218 0.01097 -0.00103 22 3PX 0.00264 -0.00392 -0.00127 -0.00106 -0.00053 23 3PY -0.00042 0.00083 0.00178 -0.00129 0.00423 24 3PZ 0.00357 0.00013 -0.00076 -0.00577 -0.00016 25 4XX 0.00016 -0.00045 0.00054 -0.00004 -0.00014 26 4YY 0.00033 -0.00025 -0.00017 -0.00007 -0.00028 27 4ZZ -0.00027 0.00048 -0.00036 -0.00036 0.00040 28 4XY -0.00016 -0.00034 0.00055 -0.00008 0.00033 29 4XZ -0.00003 -0.00046 0.00025 0.00038 -0.00032 30 4YZ -0.00031 0.00037 0.00019 -0.00048 0.00049 31 3 C 1S -0.00003 0.00069 -0.00101 -0.00080 -0.00049 32 2S 0.00008 -0.00226 0.00234 0.00122 0.00106 33 2PX 0.00015 0.00216 -0.00398 -0.00175 -0.00352 34 2PY -0.00045 0.00324 -0.00438 -0.00215 -0.00130 35 2PZ 0.00025 0.00102 -0.00078 -0.00124 0.00007 36 3S -0.00104 -0.00362 0.00480 0.00181 0.00042 37 3PX 0.00002 0.00163 -0.00240 0.00041 -0.00168 38 3PY -0.00135 0.00321 -0.00348 -0.00028 0.00059 39 3PZ 0.00065 0.00012 -0.00030 -0.00176 0.00041 40 4XX -0.00017 0.00034 0.00005 0.00005 0.00026 41 4YY 0.00013 -0.00011 -0.00014 0.00007 -0.00025 42 4ZZ -0.00003 0.00010 -0.00015 -0.00020 -0.00005 43 4XY -0.00009 0.00008 0.00004 0.00028 0.00004 44 4XZ -0.00017 -0.00003 -0.00006 0.00039 -0.00008 45 4YZ -0.00016 0.00002 0.00006 0.00020 0.00007 46 4 C 1S -0.00000 -0.00024 0.00009 0.00005 0.00020 47 2S -0.00032 0.00056 -0.00053 -0.00008 -0.00058 48 2PX 0.00095 -0.00006 -0.00022 -0.00069 0.00055 49 2PY -0.00016 0.00003 0.00079 0.00089 0.00076 50 2PZ 0.00168 -0.00081 -0.00004 -0.00065 -0.00076 51 3S 0.00033 0.00019 0.00014 -0.00023 -0.00176 52 3PX 0.00073 -0.00028 -0.00042 -0.00112 0.00048 53 3PY -0.00126 0.00100 -0.00015 0.00044 0.00083 54 3PZ 0.00183 -0.00122 -0.00045 -0.00110 -0.00069 55 4XX 0.00011 -0.00000 0.00020 -0.00007 0.00002 56 4YY 0.00000 -0.00007 0.00006 -0.00000 0.00006 57 4ZZ -0.00010 0.00008 -0.00019 -0.00003 0.00003 58 4XY 0.00011 -0.00013 0.00025 0.00003 0.00006 59 4XZ 0.00000 0.00006 -0.00001 -0.00000 -0.00011 60 4YZ 0.00007 -0.00001 0.00017 -0.00007 -0.00001 61 5 C 1S -0.00101 0.00006 -0.00152 0.00047 0.00052 62 2S 0.00155 -0.00043 0.00353 -0.00085 -0.00108 63 2PX -0.00364 0.00096 -0.00574 0.00125 0.00160 64 2PY -0.00405 0.00120 -0.00626 0.00200 0.00231 65 2PZ 0.00095 -0.00020 0.00118 -0.00007 -0.00061 66 3S 0.00161 -0.00148 0.00509 -0.00227 -0.00130 67 3PX -0.00084 0.00030 -0.00443 0.00068 0.00076 68 3PY -0.00131 0.00038 -0.00337 0.00139 0.00084 69 3PZ 0.00065 -0.00016 0.00026 -0.00092 0.00010 70 4XX -0.00004 0.00012 -0.00004 -0.00000 0.00006 71 4YY 0.00013 -0.00007 -0.00020 0.00012 -0.00016 72 4ZZ -0.00008 -0.00002 -0.00005 -0.00003 0.00009 73 4XY 0.00031 -0.00009 0.00014 0.00006 -0.00024 74 4XZ -0.00024 0.00021 0.00004 0.00021 -0.00021 75 4YZ -0.00016 0.00013 0.00001 0.00004 -0.00002 76 6 C 1S -0.00532 0.00150 0.00258 -0.00099 0.00278 77 2S 0.00929 -0.00347 -0.00460 0.00167 -0.00543 78 2PX 0.00515 -0.00314 0.00843 -0.00229 -0.00323 79 2PY -0.00412 0.00487 0.00449 -0.00287 0.00680 80 2PZ 0.00651 -0.00779 -0.00350 -0.00467 0.00683 81 3S 0.00960 -0.00338 -0.00609 0.00325 -0.00599 82 3PX 0.00266 -0.00147 0.00327 -0.00089 -0.00134 83 3PY -0.00235 0.00222 0.00153 -0.00139 0.00378 84 3PZ 0.00343 -0.00400 -0.00156 -0.00220 0.00323 85 4XX -0.00011 0.00018 0.00012 -0.00005 0.00014 86 4YY 0.00009 -0.00039 0.00025 -0.00045 0.00010 87 4ZZ -0.00035 0.00036 -0.00025 0.00039 -0.00000 88 4XY 0.00005 -0.00011 0.00087 0.00001 -0.00035 89 4XZ -0.00031 0.00036 0.00006 0.00058 -0.00050 90 4YZ 0.00005 0.00011 -0.00047 -0.00042 0.00041 91 7 H 1S -0.00236 0.00443 -0.00269 0.00500 -0.00472 92 2S -0.00386 0.00436 -0.00113 0.00446 -0.00260 93 8 H 1S 0.00301 -0.00178 -0.00620 -0.00242 0.00502 94 2S 0.00045 -0.00009 -0.00512 -0.00391 0.00628 95 9 H 1S -0.00020 -0.00031 -0.00040 -0.00064 0.00076 96 2S -0.00007 -0.00043 -0.00133 -0.00112 0.00167 97 10 H 1S -0.00085 0.00016 -0.00182 0.00075 0.00030 98 2S -0.00050 0.00012 -0.00258 0.00071 0.00003 99 11 C 1S -0.00021 0.00010 -0.00037 0.00004 -0.00000 100 2S 0.00040 -0.00028 0.00082 -0.00015 0.00015 101 2PX -0.00040 0.00003 -0.00049 0.00004 -0.00018 102 2PY -0.00066 0.00048 -0.00101 -0.00015 -0.00036 103 2PZ -0.00030 -0.00001 -0.00045 0.00008 0.00000 104 3S 0.00090 -0.00113 0.00242 0.00038 -0.00024 105 3PX -0.00022 0.00013 -0.00014 -0.00019 0.00013 106 3PY -0.00038 0.00049 -0.00098 -0.00040 -0.00023 107 3PZ -0.00047 0.00023 -0.00027 0.00007 0.00002 108 4XX -0.00003 -0.00001 -0.00000 0.00001 0.00001 109 4YY 0.00004 0.00002 -0.00001 -0.00004 0.00000 110 4ZZ -0.00003 0.00001 -0.00004 -0.00002 0.00002 111 4XY 0.00002 -0.00001 0.00002 0.00002 -0.00002 112 4XZ -0.00004 0.00000 -0.00003 0.00005 0.00002 113 4YZ -0.00002 -0.00000 0.00002 0.00001 0.00004 114 12 H 1S -0.00027 -0.00006 -0.00011 0.00018 0.00004 115 2S -0.00053 0.00022 -0.00068 0.00046 -0.00003 116 13 H 1S 0.00011 0.00004 0.00004 -0.00017 -0.00021 117 2S 0.00002 0.00008 -0.00047 -0.00007 -0.00029 118 14 H 1S -0.00005 0.00008 -0.00005 -0.00014 0.00005 119 2S -0.00005 0.00014 -0.00028 -0.00021 0.00032 120 15 Br 1S 0.00000 -0.00000 -0.00005 0.00001 0.00011 121 2S 0.00003 0.00002 0.00031 -0.00010 -0.00056 122 3S -0.00009 -0.00001 -0.00035 0.00015 0.00042 123 4S -0.00013 -0.00008 -0.00052 0.00030 0.00060 124 5S 0.00062 -0.00039 0.00129 0.00033 -0.00104 125 6S -0.00077 0.00152 -0.00173 -0.00206 0.00247 126 7PX -0.00020 -0.00028 -0.00032 0.00023 0.00005 127 7PY 0.00021 0.00022 0.00023 0.00006 0.00030 128 7PZ -0.00002 0.00063 -0.00025 -0.00000 0.00035 129 8PX 0.00003 0.00006 0.00071 -0.00088 -0.00034 130 8PY -0.00019 -0.00005 -0.00042 -0.00019 -0.00055 131 8PZ 0.00012 -0.00118 0.00048 0.00082 -0.00096 132 9PX 0.00000 0.00017 -0.00131 0.00166 0.00082 133 9PY 0.00023 -0.00010 0.00067 0.00034 0.00089 134 9PZ -0.00023 0.00198 -0.00083 -0.00189 0.00178 135 10PX 0.00022 -0.00049 -0.00041 0.00209 -0.00014 136 10PY 0.00011 -0.00015 0.00075 0.00028 0.00099 137 10PZ -0.00029 0.00190 -0.00079 -0.00183 0.00193 138 11XX 0.00011 0.00000 0.00027 -0.00009 -0.00037 139 11YY -0.00000 -0.00005 0.00014 -0.00003 -0.00024 140 11ZZ -0.00001 0.00005 0.00011 -0.00005 -0.00013 141 11XY -0.00003 -0.00005 -0.00004 -0.00004 -0.00009 142 11XZ 0.00003 -0.00007 0.00009 -0.00002 -0.00010 143 11YZ 0.00004 -0.00008 0.00009 0.00002 0.00001 144 12XX 0.00010 -0.00028 0.00037 0.00004 -0.00024 145 12YY 0.00026 -0.00017 0.00040 0.00027 -0.00051 146 12ZZ 0.00026 -0.00021 0.00049 0.00023 -0.00059 147 12XY -0.00002 -0.00009 0.00002 0.00016 0.00006 148 12XZ -0.00009 0.00018 -0.00021 0.00003 0.00009 149 12YZ -0.00002 0.00022 -0.00015 -0.00019 0.00005 150 16 H 1S -0.00057 0.00090 -0.00106 0.00015 -0.00072 151 2S -0.00121 0.00147 -0.00126 0.00111 -0.00071 152 17 H 1S -0.00107 0.00753 -0.00096 -0.00296 0.00300 153 2S -0.00037 0.00496 -0.00208 -0.00525 0.00370 154 18 H 1S 0.00207 0.00031 -0.00392 0.00269 -0.00574 155 2S 0.00324 -0.00174 -0.00321 0.00065 -0.00450 156 19 H 1S -0.00347 0.00351 -0.00708 -0.01183 0.00961 157 2S -0.00216 0.00379 -0.00685 -0.00928 0.00800 158 20 H 1S -0.00024 -0.00745 0.01320 -0.00406 -0.00222 159 2S 0.00047 -0.00543 0.01032 -0.00239 -0.00206 16 17 18 19 20 16 2 C 1S 2.05133 17 2S -0.05354 0.30543 18 2PX 0.00782 -0.01192 0.38111 19 2PY 0.00827 -0.01357 -0.03091 0.40009 20 2PZ -0.00164 -0.00475 0.00449 -0.00149 0.41313 21 3S -0.19124 0.29025 -0.05226 -0.03401 -0.00138 22 3PX 0.00218 -0.00671 0.15828 -0.03658 0.00339 23 3PY -0.00088 -0.00638 -0.03967 0.17932 0.01199 24 3PZ 0.00075 -0.00073 0.00150 -0.00317 0.18880 25 4XX -0.01560 -0.00487 0.00512 0.00544 -0.00027 26 4YY -0.01763 -0.00094 0.01097 -0.01047 0.00612 27 4ZZ -0.01703 -0.00267 -0.01547 0.00296 0.00010 28 4XY 0.00203 -0.00405 0.00951 0.01560 -0.00820 29 4XZ 0.00097 -0.00183 0.00461 -0.00789 -0.01520 30 4YZ 0.00036 -0.00066 -0.00886 0.01122 0.00618 31 3 C 1S 0.01146 -0.02346 -0.05930 -0.04583 0.01133 32 2S -0.02176 0.03880 0.13080 0.09527 -0.01932 33 2PX 0.04636 -0.09233 -0.16077 -0.17611 -0.00025 34 2PY 0.03887 -0.08061 -0.18451 -0.11813 0.02533 35 2PZ 0.00267 -0.00687 -0.01949 0.00946 0.02639 36 3S 0.01105 0.00129 0.12499 0.11640 -0.07117 37 3PX 0.00566 -0.02249 -0.07396 -0.07644 -0.00824 38 3PY 0.00310 -0.01549 -0.09539 -0.03247 -0.00121 39 3PZ 0.00275 -0.00805 -0.00428 0.00075 0.03563 40 4XX -0.00297 0.00446 -0.00789 0.00853 0.00120 41 4YY -0.00175 0.00208 0.00585 -0.01155 0.00127 42 4ZZ 0.00241 -0.00535 -0.00772 -0.00420 0.00138 43 4XY -0.00482 0.00870 0.00572 0.00229 -0.00166 44 4XZ 0.00042 -0.00058 0.00113 -0.00207 -0.01265 45 4YZ -0.00022 0.00066 -0.00004 0.00343 -0.00781 46 4 C 1S -0.00230 0.00470 0.00482 0.01330 -0.00406 47 2S 0.00513 -0.01159 -0.01445 -0.03219 0.00966 48 2PX -0.00428 0.00928 0.00260 0.01190 0.00624 49 2PY -0.00974 0.02194 0.02903 0.04875 -0.02213 50 2PZ 0.00411 -0.01232 0.00470 -0.02645 0.00479 51 3S 0.00194 -0.00405 0.00443 -0.06114 0.04200 52 3PX -0.00230 0.00486 0.00524 -0.00644 0.02103 53 3PY -0.00383 0.00756 -0.00459 0.02792 -0.01966 54 3PZ 0.00310 -0.00851 0.01611 -0.03910 0.02335 55 4XX -0.00027 0.00054 -0.00052 0.00157 0.00106 56 4YY -0.00068 0.00118 0.00328 0.00362 0.00001 57 4ZZ 0.00018 -0.00061 -0.00185 -0.00106 0.00005 58 4XY -0.00098 0.00191 0.00543 0.00490 -0.00192 59 4XZ 0.00074 -0.00136 -0.00284 -0.00366 -0.00025 60 4YZ -0.00020 0.00050 -0.00020 0.00031 0.00069 61 5 C 1S -0.00172 0.00377 0.00112 0.00431 -0.00452 62 2S 0.00352 -0.00585 -0.00312 -0.00782 0.00771 63 2PX -0.00008 0.00032 -0.01236 -0.00655 -0.01046 64 2PY -0.00470 0.00840 -0.00263 0.00760 -0.01406 65 2PZ 0.00512 -0.01052 -0.01237 -0.01805 0.00906 66 3S 0.00528 -0.01513 0.00080 -0.02464 0.02841 67 3PX 0.00020 -0.00087 -0.00422 -0.01298 -0.00527 68 3PY -0.00264 0.00733 0.00154 0.00413 -0.00672 69 3PZ 0.00308 -0.00744 -0.00299 -0.01295 0.01593 70 4XX -0.00009 0.00054 -0.00065 0.00036 -0.00045 71 4YY -0.00012 0.00012 0.00048 0.00010 0.00044 72 4ZZ 0.00003 -0.00012 0.00017 -0.00048 -0.00027 73 4XY -0.00000 -0.00002 0.00084 0.00052 0.00009 74 4XZ -0.00009 0.00042 -0.00166 -0.00079 -0.00087 75 4YZ -0.00011 0.00054 0.00001 0.00066 -0.00029 76 6 C 1S -0.00262 0.00493 -0.00713 0.00658 -0.00646 77 2S 0.00451 -0.01306 0.01663 -0.01463 0.01747 78 2PX 0.00425 -0.01013 0.00523 -0.00153 0.02339 79 2PY -0.00510 0.01475 -0.01778 0.01521 -0.02913 80 2PZ 0.01005 -0.02508 0.02909 -0.01084 0.02123 81 3S 0.00670 -0.00847 0.03144 -0.03884 0.01795 82 3PX 0.00254 -0.00292 0.00181 0.00129 0.01885 83 3PY -0.00326 0.00785 -0.01200 0.01702 -0.03032 84 3PZ 0.00830 -0.01469 0.02075 -0.00648 0.00990 85 4XX -0.00031 0.00035 -0.00036 -0.00022 -0.00128 86 4YY 0.00049 -0.00171 0.00191 -0.00036 0.00312 87 4ZZ -0.00129 0.00238 -0.00364 0.00164 -0.00392 88 4XY 0.00044 -0.00077 0.00132 -0.00028 0.00287 89 4XZ -0.00113 0.00262 -0.00383 0.00124 -0.00497 90 4YZ 0.00101 -0.00213 0.00329 -0.00094 0.00518 91 7 H 1S -0.00824 0.01853 -0.02340 0.00395 -0.02914 92 2S -0.00849 0.02156 -0.03379 0.01161 -0.04192 93 8 H 1S 0.00428 -0.01056 0.01539 -0.00547 0.00818 94 2S 0.00283 -0.00829 0.00692 0.00340 0.02279 95 9 H 1S -0.00027 0.00093 0.00613 0.00384 -0.00181 96 2S 0.00007 -0.00039 0.01086 0.00376 0.00199 97 10 H 1S -0.00111 0.00157 -0.00025 0.00041 -0.00056 98 2S -0.00073 -0.00001 -0.00087 -0.00364 0.00172 99 11 C 1S 0.00113 -0.00240 -0.00581 -0.00597 0.00137 100 2S -0.00264 0.00527 0.01257 0.01322 -0.00073 101 2PX 0.00171 -0.00626 -0.00745 -0.00904 0.00513 102 2PY 0.00676 -0.01239 -0.02880 -0.02881 0.00669 103 2PZ -0.00082 0.00037 0.00148 -0.00204 0.00188 104 3S -0.00189 0.00524 0.02434 0.03423 -0.01641 105 3PX -0.00003 -0.00186 -0.00175 -0.00388 0.00480 106 3PY 0.00355 -0.00719 -0.01896 -0.02416 0.01413 107 3PZ 0.00005 -0.00039 -0.00626 -0.00331 -0.00143 108 4XX -0.00003 0.00004 0.00059 0.00044 -0.00000 109 4YY 0.00022 -0.00037 -0.00112 -0.00091 0.00032 110 4ZZ 0.00014 -0.00032 -0.00066 -0.00023 0.00028 111 4XY 0.00008 -0.00012 0.00038 -0.00015 -0.00040 112 4XZ -0.00022 0.00036 0.00064 0.00110 -0.00041 113 4YZ -0.00038 0.00087 0.00107 0.00167 -0.00008 114 12 H 1S -0.00145 0.00090 0.00464 0.00545 -0.00034 115 2S -0.00081 0.00077 -0.00027 0.00106 -0.00250 116 13 H 1S 0.00277 -0.00522 -0.00886 -0.01006 0.00200 117 2S 0.00313 -0.00643 -0.01149 -0.01829 0.00026 118 14 H 1S 0.00057 0.00019 -0.00339 -0.00270 0.00173 119 2S -0.00024 0.00127 -0.00259 -0.00080 0.00335 120 15 Br 1S -0.00007 0.00184 0.00140 -0.00079 -0.00159 121 2S 0.00080 -0.00961 -0.00942 0.00525 0.00964 122 3S -0.00133 0.00795 0.01145 -0.00646 -0.01046 123 4S -0.00265 0.01271 0.02094 -0.01029 -0.01717 124 5S 0.00281 -0.00701 -0.02039 0.00635 0.01236 125 6S 0.00171 0.00272 -0.01566 0.01833 0.01899 126 7PX -0.00287 0.00039 0.00914 -0.00039 -0.00444 127 7PY -0.00171 0.00359 0.00573 0.00336 -0.00007 128 7PZ 0.00100 0.00090 -0.00672 0.00308 0.00338 129 8PX 0.00668 -0.00958 -0.02890 0.00171 0.01767 130 8PY 0.00526 -0.01212 -0.01789 -0.00948 0.00049 131 8PZ -0.00165 0.00338 0.02060 -0.01030 -0.01246 132 9PX -0.01166 0.02161 0.05632 -0.00329 -0.03614 133 9PY -0.00993 0.02313 0.03415 0.01691 -0.00087 134 9PZ 0.00255 -0.00886 -0.03962 0.02015 0.02570 135 10PX -0.00998 0.01682 0.05388 -0.00854 -0.03871 136 10PY -0.00894 0.02067 0.03365 0.02484 -0.00290 137 10PZ 0.00065 -0.00300 -0.03315 0.02547 0.02898 138 11XX 0.00104 -0.00507 -0.00773 0.00135 0.00593 139 11YY 0.00050 -0.00464 -0.00340 0.00374 0.00347 140 11ZZ 0.00005 -0.00332 -0.00402 0.00392 0.00553 141 11XY 0.00064 -0.00105 -0.00276 -0.00152 0.00160 142 11XZ -0.00020 -0.00045 0.00250 -0.00056 -0.00097 143 11YZ -0.00055 0.00144 0.00310 0.00177 -0.00056 144 12XX -0.00012 -0.00205 0.00275 0.00401 0.00257 145 12YY -0.00062 -0.00110 -0.00375 -0.00113 0.00426 146 12ZZ 0.00074 -0.00429 -0.00590 -0.00018 0.00289 147 12XY -0.00101 0.00225 0.00775 0.00215 -0.00632 148 12XZ -0.00040 0.00075 -0.00381 -0.00083 -0.00163 149 12YZ 0.00103 -0.00211 -0.00812 -0.00239 0.00324 150 16 H 1S 0.00966 -0.02122 -0.03461 -0.02107 -0.02149 151 2S 0.00753 -0.01459 -0.05363 -0.02859 -0.03994 152 17 H 1S -0.05258 0.09875 -0.15867 0.08607 0.19537 153 2S -0.00311 0.01397 -0.12287 0.06703 0.14997 154 18 H 1S -0.05531 0.10648 0.09298 -0.24278 0.06952 155 2S -0.00754 0.02237 0.06803 -0.17611 0.05260 156 19 H 1S 0.00807 -0.02097 0.00621 0.01125 0.03455 157 2S 0.01010 -0.02317 -0.00206 0.01455 0.06528 158 20 H 1S 0.00990 -0.02055 0.02154 0.00745 0.01666 159 2S 0.01130 -0.02199 0.03943 0.01445 0.02428 21 22 23 24 25 21 3S 0.32249 22 3PX -0.01807 0.07111 23 3PY -0.00348 -0.02509 0.08813 24 3PZ -0.00375 0.00141 0.00438 0.09097 25 4XX -0.00573 0.00122 0.00182 -0.00006 0.00078 26 4YY 0.00017 0.00510 -0.00533 0.00254 0.00001 27 4ZZ -0.00005 -0.00588 0.00268 0.00062 -0.00019 28 4XY -0.00678 0.00252 0.00559 -0.00400 0.00053 29 4XZ -0.00242 0.00248 -0.00424 -0.00680 0.00015 30 4YZ -0.00082 -0.00430 0.00561 0.00248 0.00009 31 3 C 1S 0.01554 -0.01202 -0.00652 -0.00048 -0.00346 32 2S -0.01053 0.03607 0.02141 -0.00453 0.00568 33 2PX -0.07178 -0.05828 -0.06252 0.01010 0.00131 34 2PY -0.04380 -0.06593 -0.04597 0.00862 -0.00842 35 2PZ 0.00039 0.00068 0.00923 0.00273 0.00162 36 3S -0.06755 0.02608 0.02300 -0.03023 0.00839 37 3PX -0.00408 -0.02636 -0.02155 0.00039 0.00041 38 3PY 0.00584 -0.03347 -0.00952 -0.00348 -0.00440 39 3PZ -0.00135 0.00398 0.00315 0.01101 0.00003 40 4XX 0.00636 -0.00371 0.00582 0.00073 0.00009 41 4YY 0.00337 0.00375 -0.00548 -0.00010 -0.00041 42 4ZZ -0.00647 -0.00335 -0.00220 0.00143 0.00012 43 4XY 0.00871 0.00268 0.00063 -0.00055 -0.00001 44 4XZ -0.00094 0.00073 -0.00182 -0.00663 -0.00009 45 4YZ -0.00043 -0.00006 0.00131 -0.00373 0.00028 46 4 C 1S 0.00278 0.00246 0.00651 -0.00151 0.00071 47 2S -0.00703 -0.00630 -0.01553 0.00262 -0.00180 48 2PX 0.03349 0.01693 0.01209 0.00812 0.00140 49 2PY 0.03831 0.02435 0.03270 -0.02071 0.00273 50 2PZ -0.00094 0.01102 -0.01502 -0.00142 -0.00326 51 3S 0.01020 0.00358 -0.02796 0.01484 -0.00261 52 3PX 0.01427 0.01000 0.00061 0.01434 0.00048 53 3PY 0.00838 -0.00097 0.01455 -0.01394 0.00118 54 3PZ -0.00021 0.01387 -0.01499 0.00936 -0.00183 55 4XX 0.00177 -0.00004 0.00191 0.00099 0.00010 56 4YY -0.00127 0.00054 0.00062 0.00085 0.00021 57 4ZZ -0.00059 -0.00051 -0.00075 -0.00075 -0.00007 58 4XY 0.00150 0.00251 0.00192 -0.00201 -0.00005 59 4XZ -0.00072 -0.00105 -0.00106 -0.00022 0.00002 60 4YZ 0.00071 0.00035 0.00044 0.00054 0.00013 61 5 C 1S 0.00490 0.00164 0.00070 -0.00194 -0.00015 62 2S -0.01032 -0.00305 -0.00245 0.00540 0.00065 63 2PX 0.00275 -0.00664 -0.00216 -0.01416 -0.00041 64 2PY 0.02474 0.00612 0.00468 -0.00635 -0.00051 65 2PZ -0.02639 -0.01526 -0.00559 0.01106 0.00010 66 3S -0.01804 0.00107 -0.00646 0.01720 0.00160 67 3PX 0.00414 0.00115 -0.00350 -0.00727 -0.00072 68 3PY 0.01833 0.00440 0.00411 -0.00243 -0.00042 69 3PZ -0.01380 -0.00355 -0.00351 0.01233 0.00016 70 4XX 0.00066 -0.00056 0.00016 -0.00073 0.00008 71 4YY 0.00070 0.00073 0.00008 0.00137 -0.00005 72 4ZZ -0.00009 0.00006 -0.00026 -0.00093 -0.00008 73 4XY 0.00019 0.00034 0.00046 0.00011 0.00006 74 4XZ 0.00056 -0.00160 -0.00058 -0.00019 -0.00002 75 4YZ 0.00121 0.00009 0.00024 -0.00050 0.00006 76 6 C 1S 0.00554 -0.00625 0.00374 -0.00359 -0.00032 77 2S -0.00624 0.01117 -0.00454 0.00764 0.00018 78 2PX -0.02648 0.00370 0.00327 0.03295 0.00024 79 2PY 0.00901 -0.01441 0.00599 -0.02766 -0.00013 80 2PZ -0.05077 0.02718 0.00716 0.01173 0.00021 81 3S 0.00679 0.01852 -0.01347 0.00443 -0.00038 82 3PX -0.00686 0.00205 0.00422 0.01753 -0.00003 83 3PY 0.00320 -0.00714 0.00670 -0.01999 -0.00010 84 3PZ -0.02654 0.01530 0.00283 0.00413 -0.00001 85 4XX -0.00001 -0.00045 -0.00017 -0.00080 -0.00005 86 4YY -0.00351 0.00143 -0.00005 0.00274 0.00013 87 4ZZ 0.00395 -0.00194 0.00046 -0.00301 -0.00003 88 4XY -0.00142 -0.00033 -0.00061 0.00140 0.00026 89 4XZ 0.00405 -0.00251 0.00009 -0.00198 -0.00006 90 4YZ -0.00238 0.00157 -0.00028 0.00171 -0.00011 91 7 H 1S 0.04159 -0.01773 -0.00494 -0.02194 -0.00037 92 2S 0.03917 -0.02213 0.00056 -0.02606 -0.00056 93 8 H 1S -0.01477 0.01352 0.00250 -0.00779 -0.00044 94 2S -0.01291 0.00925 0.00646 0.00161 -0.00089 95 9 H 1S 0.00546 0.00746 0.00099 -0.00763 -0.00004 96 2S 0.00131 0.00990 0.00081 -0.00550 -0.00044 97 10 H 1S 0.00884 0.00436 0.00062 0.00442 -0.00021 98 2S 0.00415 0.00362 -0.00302 0.00624 -0.00069 99 11 C 1S -0.00381 -0.00364 -0.00316 0.00145 -0.00022 100 2S 0.00710 0.00865 0.00682 -0.00120 0.00055 101 2PX 0.00136 -0.00257 -0.00197 0.00260 -0.00095 102 2PY -0.04343 -0.02930 -0.02316 0.00950 -0.00103 103 2PZ 0.01491 0.00449 0.00282 0.00120 0.00028 104 3S -0.00242 0.01071 0.01262 -0.00791 0.00130 105 3PX 0.00438 0.00030 0.00044 0.00091 -0.00062 106 3PY -0.01993 -0.01522 -0.01492 0.01001 -0.00062 107 3PZ 0.00384 -0.00051 -0.00193 -0.00153 0.00016 108 4XX 0.00019 0.00020 0.00027 -0.00014 0.00002 109 4YY 0.00016 -0.00021 -0.00029 0.00027 -0.00005 110 4ZZ -0.00143 -0.00080 -0.00041 0.00024 -0.00001 111 4XY 0.00008 0.00053 -0.00010 -0.00062 -0.00004 112 4XZ 0.00177 0.00082 0.00103 -0.00044 0.00006 113 4YZ 0.00118 0.00052 0.00096 0.00010 0.00013 114 12 H 1S 0.01419 0.00634 0.00672 -0.00129 0.00010 115 2S 0.01223 0.00196 0.00480 -0.00173 -0.00001 116 13 H 1S -0.02009 -0.00929 -0.00935 0.00214 -0.00076 117 2S -0.01663 -0.00792 -0.01284 0.00009 -0.00112 118 14 H 1S -0.00868 -0.00606 -0.00404 0.00401 0.00032 119 2S -0.00198 -0.00460 -0.00068 0.00504 0.00009 120 15 Br 1S -0.00330 -0.00276 -0.00206 0.00327 -0.00031 121 2S 0.01458 0.01188 0.01080 -0.01491 0.00151 122 3S -0.00770 -0.00562 -0.00909 0.00873 -0.00101 123 4S -0.01063 -0.00697 -0.01451 0.01285 -0.00149 124 5S -0.01039 -0.01133 0.00458 0.00552 0.00067 125 6S 0.00634 -0.00162 0.01163 0.00301 -0.00223 126 7PX 0.03539 0.01090 0.00687 -0.01608 -0.00215 127 7PY 0.01256 0.00491 0.00471 0.00186 0.00027 128 7PZ -0.01386 -0.00784 0.00457 0.01290 0.00146 129 8PX -0.06106 -0.01941 -0.01756 0.02279 0.00347 130 8PY -0.03607 -0.00956 -0.01331 -0.01055 -0.00013 131 8PZ -0.00356 0.01773 -0.02420 -0.01489 -0.00242 132 9PX 0.09694 0.03135 0.03121 -0.03310 -0.00561 133 9PY 0.06601 0.01604 0.02376 0.02142 0.00001 134 9PZ 0.02237 -0.03075 0.04873 0.01899 0.00382 135 10PX 0.07277 0.02581 0.02055 -0.02818 -0.00345 136 10PY 0.05315 0.01514 0.02376 0.01417 0.00014 137 10PZ 0.02508 -0.02332 0.04329 0.01675 0.00202 138 11XX 0.00847 0.00240 0.00760 -0.00526 0.00080 139 11YY 0.00418 0.00447 0.00489 -0.00674 0.00057 140 11ZZ 0.00388 0.00612 0.00230 -0.00547 0.00048 141 11XY -0.00157 -0.00278 0.00029 0.00208 0.00011 142 11XZ -0.00062 0.00052 -0.00066 -0.00245 -0.00020 143 11YZ -0.00174 0.00082 -0.00143 -0.00208 -0.00001 144 12XX -0.00570 0.00094 -0.00009 0.00041 0.00067 145 12YY 0.00531 0.00065 0.00139 0.00030 0.00014 146 12ZZ -0.00160 -0.00209 0.00212 -0.00040 0.00087 147 12XY 0.00231 0.00378 0.00105 -0.00460 -0.00009 148 12XZ 0.00420 0.00015 -0.00000 -0.00247 -0.00077 149 12YZ 0.00029 -0.00342 0.00044 0.00273 -0.00006 150 16 H 1S -0.02914 -0.01432 -0.01104 -0.00979 0.00254 151 2S -0.01493 -0.02028 -0.01343 -0.01852 0.00032 152 17 H 1S 0.10900 -0.06983 0.05526 0.09011 -0.00278 153 2S 0.01927 -0.05258 0.04247 0.06881 -0.00175 154 18 H 1S 0.10972 0.05269 -0.11161 0.03371 -0.00393 155 2S 0.02754 0.03945 -0.07954 0.02495 -0.00258 156 19 H 1S -0.03557 0.01423 0.00935 0.02529 -0.00395 157 2S -0.03000 0.00764 0.01032 0.03155 -0.00332 158 20 H 1S -0.05669 0.00131 -0.00520 0.01078 0.00653 159 2S -0.04767 0.00800 -0.00207 0.01083 0.00522 26 27 28 29 30 26 4YY 0.00103 27 4ZZ -0.00041 0.00115 28 4XY -0.00019 -0.00037 0.00136 29 4XZ 0.00011 -0.00028 0.00020 0.00114 30 4YZ -0.00050 0.00049 0.00029 -0.00052 0.00094 31 3 C 1S -0.00196 0.00289 -0.00592 -0.00078 -0.00025 32 2S 0.00343 -0.00675 0.01198 0.00131 0.00008 33 2PX -0.00417 0.00728 -0.01033 0.00295 0.00021 34 2PY 0.00527 0.00691 -0.00768 0.00000 -0.00048 35 2PZ -0.00177 0.00149 0.00093 0.00611 0.00602 36 3S 0.00103 -0.00727 0.01484 0.00326 0.00086 37 3PX -0.00221 0.00325 -0.00502 0.00139 -0.00035 38 3PY 0.00117 0.00420 -0.00312 -0.00009 0.00092 39 3PZ 0.00053 0.00054 0.00020 0.00207 0.00292 40 4XX -0.00067 0.00041 -0.00007 -0.00032 0.00047 41 4YY 0.00069 -0.00034 -0.00045 0.00012 -0.00054 42 4ZZ -0.00027 0.00043 -0.00030 -0.00001 0.00019 43 4XY 0.00009 -0.00025 0.00021 0.00011 -0.00007 44 4XZ 0.00010 -0.00010 0.00037 0.00096 -0.00008 45 4YZ -0.00054 0.00006 0.00019 0.00028 0.00012 46 4 C 1S -0.00169 0.00005 0.00008 0.00048 0.00046 47 2S 0.00329 -0.00004 -0.00055 -0.00101 -0.00115 48 2PX -0.00226 0.00082 -0.00092 -0.00116 0.00019 49 2PY -0.00559 -0.00013 0.00040 0.00262 0.00316 50 2PZ 0.00614 -0.00163 0.00026 -0.00012 -0.00275 51 3S 0.00495 -0.00126 -0.00201 -0.00108 -0.00137 52 3PX -0.00045 0.00047 -0.00111 -0.00069 0.00001 53 3PY -0.00259 0.00051 0.00106 0.00045 0.00198 54 3PZ 0.00377 -0.00116 -0.00173 0.00006 -0.00233 55 4XX -0.00028 0.00007 -0.00006 0.00002 0.00014 56 4YY -0.00006 -0.00012 0.00022 -0.00030 -0.00010 57 4ZZ 0.00006 0.00008 -0.00001 0.00019 0.00014 58 4XY 0.00012 -0.00028 0.00034 0.00012 0.00002 59 4XZ -0.00008 0.00010 -0.00020 0.00008 0.00000 60 4YZ -0.00036 0.00011 -0.00018 -0.00005 0.00012 61 5 C 1S -0.00004 0.00009 0.00003 -0.00014 -0.00004 62 2S 0.00009 -0.00031 0.00011 0.00037 0.00043 63 2PX -0.00060 0.00129 -0.00115 0.00068 -0.00012 64 2PY -0.00051 0.00068 -0.00066 -0.00034 -0.00068 65 2PZ -0.00072 0.00053 -0.00101 0.00063 0.00041 66 3S 0.00025 -0.00064 -0.00061 0.00069 0.00035 67 3PX -0.00003 0.00087 -0.00159 0.00063 -0.00086 68 3PY -0.00003 0.00015 -0.00053 -0.00013 -0.00085 69 3PZ -0.00039 0.00055 -0.00085 0.00019 0.00046 70 4XX -0.00014 0.00002 0.00009 -0.00005 0.00023 71 4YY -0.00000 0.00007 -0.00018 -0.00001 -0.00027 72 4ZZ 0.00019 -0.00007 0.00005 0.00002 -0.00003 73 4XY -0.00006 -0.00004 -0.00002 0.00008 -0.00003 74 4XZ -0.00007 0.00004 0.00001 -0.00001 0.00005 75 4YZ -0.00011 0.00001 0.00006 -0.00001 0.00014 76 6 C 1S -0.00057 -0.00014 0.00113 -0.00057 0.00141 77 2S 0.00088 -0.00027 -0.00239 0.00112 -0.00301 78 2PX 0.00004 0.00061 -0.00193 0.00129 -0.00298 79 2PY -0.00118 -0.00095 0.00494 -0.00279 0.00734 80 2PZ 0.00200 -0.00040 -0.00334 0.00200 -0.00375 81 3S 0.00230 -0.00171 -0.00350 0.00146 -0.00450 82 3PX 0.00027 0.00010 -0.00120 0.00025 -0.00140 83 3PY -0.00134 0.00030 0.00271 -0.00069 0.00354 84 3PZ 0.00155 -0.00076 -0.00132 0.00100 -0.00206 85 4XX -0.00002 0.00001 0.00008 -0.00006 0.00013 86 4YY 0.00005 0.00009 -0.00005 0.00015 -0.00009 87 4ZZ -0.00017 0.00002 0.00013 -0.00008 0.00022 88 4XY 0.00009 -0.00033 0.00020 -0.00001 0.00012 89 4XZ -0.00023 0.00011 0.00006 0.00008 -0.00002 90 4YZ 0.00019 -0.00000 0.00001 -0.00031 0.00020 91 7 H 1S -0.00135 0.00024 0.00145 -0.00071 0.00172 92 2S -0.00176 0.00053 0.00161 -0.00037 0.00182 93 8 H 1S 0.00108 -0.00024 -0.00044 -0.00057 0.00065 94 2S 0.00068 0.00081 -0.00017 -0.00190 0.00198 95 9 H 1S 0.00078 -0.00032 0.00042 0.00003 -0.00008 96 2S 0.00112 -0.00027 0.00043 -0.00006 0.00006 97 10 H 1S 0.00007 0.00026 -0.00061 -0.00025 -0.00092 98 2S 0.00033 0.00061 -0.00110 -0.00037 -0.00142 99 11 C 1S 0.00039 0.00021 -0.00015 0.00005 -0.00013 100 2S -0.00075 -0.00052 0.00040 -0.00021 0.00035 101 2PX 0.00094 -0.00024 0.00012 -0.00008 -0.00038 102 2PY 0.00162 0.00097 -0.00079 -0.00038 -0.00075 103 2PZ -0.00046 0.00000 -0.00020 -0.00039 -0.00021 104 3S -0.00148 -0.00122 0.00158 0.00007 0.00002 105 3PX 0.00068 -0.00024 0.00017 -0.00012 0.00005 106 3PY 0.00099 0.00075 -0.00111 -0.00066 -0.00032 107 3PZ -0.00044 0.00024 -0.00017 -0.00015 0.00025 108 4XX -0.00002 -0.00003 0.00003 -0.00000 0.00001 109 4YY 0.00007 0.00005 -0.00005 -0.00005 -0.00003 110 4ZZ 0.00001 0.00003 0.00000 -0.00001 0.00002 111 4XY 0.00007 -0.00004 0.00001 0.00005 -0.00001 112 4XZ -0.00013 -0.00002 0.00002 0.00002 0.00005 113 4YZ -0.00018 0.00002 0.00002 -0.00003 0.00006 114 12 H 1S -0.00048 -0.00037 0.00031 -0.00008 0.00009 115 2S -0.00045 -0.00002 0.00004 0.00015 0.00001 116 13 H 1S 0.00112 0.00005 -0.00013 0.00006 -0.00030 117 2S 0.00159 0.00012 -0.00043 0.00039 -0.00054 118 14 H 1S -0.00026 0.00037 -0.00026 -0.00040 -0.00008 119 2S -0.00009 0.00045 -0.00014 -0.00028 -0.00002 120 15 Br 1S -0.00002 0.00003 -0.00021 0.00048 -0.00001 121 2S -0.00003 -0.00004 0.00086 -0.00240 0.00019 122 3S 0.00024 -0.00019 -0.00032 0.00183 -0.00044 123 4S 0.00045 -0.00052 -0.00028 0.00286 -0.00086 124 5S -0.00051 0.00049 -0.00105 -0.00080 0.00049 125 6S -0.00023 0.00213 -0.00081 -0.00038 0.00283 126 7PX -0.00025 -0.00180 0.00086 0.00072 -0.00078 127 7PY 0.00035 0.00001 0.00066 0.00018 -0.00022 128 7PZ -0.00011 0.00080 -0.00053 -0.00082 0.00050 129 8PX -0.00311 0.00214 -0.00152 -0.00310 0.00113 130 8PY -0.00027 -0.00016 -0.00123 -0.00093 0.00034 131 8PZ 0.00248 -0.00123 0.00088 0.00312 -0.00049 132 9PX 0.00685 -0.00305 0.00259 0.00608 -0.00174 133 9PY 0.00027 0.00030 0.00201 0.00187 -0.00054 134 9PZ -0.00519 0.00204 -0.00146 -0.00610 0.00064 135 10PX 0.00535 -0.00326 0.00242 0.00473 -0.00256 136 10PY 0.00001 -0.00000 0.00217 0.00169 -0.00003 137 10PZ -0.00372 0.00188 -0.00118 -0.00496 0.00120 138 11XX 0.00018 0.00050 0.00017 -0.00102 0.00017 139 11YY -0.00025 -0.00024 0.00047 -0.00098 0.00021 140 11ZZ -0.00013 -0.00018 0.00025 -0.00110 0.00008 141 11XY 0.00005 0.00024 -0.00019 -0.00024 0.00004 142 11XZ -0.00034 -0.00045 0.00016 0.00003 -0.00013 143 11YZ 0.00003 -0.00008 0.00008 0.00012 -0.00008 144 12XX -0.00011 -0.00024 0.00033 -0.00095 -0.00027 145 12YY 0.00016 -0.00011 -0.00014 -0.00029 -0.00020 146 12ZZ -0.00036 -0.00012 0.00001 -0.00029 -0.00002 147 12XY 0.00008 -0.00034 0.00031 0.00052 -0.00003 148 12XZ 0.00028 0.00023 -0.00019 0.00050 0.00018 149 12YZ -0.00009 0.00040 -0.00029 -0.00034 0.00005 150 16 H 1S -0.00144 0.00148 0.00139 0.00537 0.00295 151 2S -0.00219 0.00251 -0.00083 0.00410 0.00163 152 17 H 1S -0.00384 0.00685 -0.00611 -0.01207 0.00877 153 2S -0.00352 0.00650 -0.00413 -0.00972 0.00743 154 18 H 1S 0.00985 -0.00563 -0.01025 0.00246 -0.00838 155 2S 0.00771 -0.00396 -0.00728 0.00232 -0.00685 156 19 H 1S -0.00084 0.00753 0.00074 -0.00309 0.00496 157 2S -0.00017 0.00543 -0.00025 -0.00507 0.00482 158 20 H 1S 0.00011 -0.00338 0.00495 0.00436 0.00264 159 2S 0.00087 -0.00421 0.00450 0.00208 0.00176 31 32 33 34 35 31 3 C 1S 2.05600 32 2S -0.06645 0.34178 33 2PX 0.01011 -0.03188 0.36716 34 2PY -0.00037 0.00377 0.06737 0.40338 35 2PZ -0.01561 0.02734 0.08702 -0.03652 0.37689 36 3S -0.21970 0.34656 -0.00690 -0.02507 0.04165 37 3PX 0.00390 -0.01101 0.16856 0.01866 0.04077 38 3PY -0.00438 0.00706 0.02937 0.16973 0.01955 39 3PZ 0.00855 0.00510 0.01672 0.00816 0.15782 40 4XX -0.01476 -0.00677 0.00312 -0.01033 0.00285 41 4YY -0.01370 -0.00769 -0.00828 0.00740 -0.00761 42 4ZZ -0.01732 -0.00132 0.01484 0.00208 0.00401 43 4XY -0.00207 0.00495 -0.00584 -0.00515 0.00270 44 4XZ -0.00284 0.00663 0.00009 0.00559 0.01965 45 4YZ 0.00087 -0.00231 0.00477 -0.01302 0.00806 46 4 C 1S 0.01274 -0.02412 0.00955 -0.06011 0.03941 47 2S -0.02503 0.04448 -0.02001 0.13111 -0.08310 48 2PX 0.00331 -0.00359 0.05461 -0.03277 -0.03051 49 2PY 0.05423 -0.11379 0.00185 -0.19539 0.17223 50 2PZ -0.04540 0.09688 -0.05758 0.21480 -0.07863 51 3S 0.01965 -0.01700 -0.05324 0.11381 -0.08094 52 3PX 0.00119 -0.00605 0.03009 -0.01690 -0.01082 53 3PY -0.00571 -0.01013 0.01163 -0.05282 0.05484 54 3PZ 0.00002 0.01176 -0.02446 0.08341 -0.03588 55 4XX 0.00295 -0.00638 0.00270 -0.00976 0.00496 56 4YY -0.00363 0.00647 -0.00041 -0.00343 -0.01146 57 4ZZ -0.00123 0.00184 0.00138 0.00376 0.01039 58 4XY 0.00075 -0.00105 -0.01207 -0.00214 0.00378 59 4XZ 0.00070 -0.00199 0.00590 -0.00000 0.00279 60 4YZ 0.00571 -0.01108 0.00210 -0.01264 0.00239 61 5 C 1S -0.00289 0.00635 -0.00469 0.00783 -0.00908 62 2S 0.00556 -0.01403 0.00975 -0.01906 0.02050 63 2PX 0.00669 -0.01577 0.00334 -0.00772 0.02824 64 2PY -0.00625 0.01678 0.00161 0.01797 -0.02379 65 2PZ 0.01195 -0.03314 0.02136 -0.03689 0.03349 66 3S 0.00727 -0.01769 0.03537 -0.02880 0.02962 67 3PX 0.00671 -0.01091 0.01178 0.00045 0.02353 68 3PY -0.00200 0.00860 -0.00249 0.00976 -0.01884 69 3PZ 0.00651 -0.01778 0.02323 -0.02508 0.02789 70 4XX 0.00055 -0.00140 0.00151 -0.00380 0.00143 71 4YY -0.00058 0.00118 0.00136 0.00121 -0.00300 72 4ZZ -0.00109 0.00200 -0.00318 0.00529 -0.00135 73 4XY 0.00087 -0.00172 0.00052 -0.00327 0.00303 74 4XZ 0.00026 -0.00094 0.00023 -0.00029 -0.00019 75 4YZ 0.00065 -0.00126 0.00051 -0.00281 0.00262 76 6 C 1S -0.00227 0.00474 -0.00692 0.00265 -0.00338 77 2S 0.00470 -0.00993 0.01629 -0.00785 0.00684 78 2PX 0.00685 -0.01881 0.01998 -0.01731 0.01500 79 2PY -0.00055 0.00136 -0.01167 -0.02259 0.00743 80 2PZ 0.00272 -0.00359 0.00974 0.00317 0.00170 81 3S 0.00634 -0.01163 0.01836 -0.00130 0.00940 82 3PX 0.00341 -0.00806 0.00664 -0.00264 0.00573 83 3PY 0.00113 -0.00015 -0.00740 -0.01514 0.00865 84 3PZ -0.00073 0.00186 -0.00432 0.00805 -0.00400 85 4XX 0.00017 -0.00061 0.00002 -0.00113 0.00098 86 4YY -0.00011 0.00036 0.00046 -0.00015 -0.00059 87 4ZZ -0.00032 0.00050 -0.00050 0.00086 -0.00033 88 4XY -0.00008 0.00033 -0.00085 -0.00203 0.00027 89 4XZ -0.00010 -0.00029 -0.00001 0.00009 0.00010 90 4YZ 0.00006 -0.00000 -0.00078 -0.00040 0.00045 91 7 H 1S -0.00140 0.00216 -0.00416 0.00279 -0.00126 92 2S -0.00193 0.00227 -0.00699 0.00745 -0.00064 93 8 H 1S 0.00062 0.00188 -0.00155 0.00218 -0.00027 94 2S 0.00030 0.00188 -0.00373 0.00683 -0.00143 95 9 H 1S -0.00349 0.01082 -0.01376 0.01867 -0.00245 96 2S -0.00523 0.01328 -0.02021 0.02495 0.00001 97 10 H 1S -0.00445 0.01122 0.00576 0.01349 -0.02076 98 2S -0.00500 0.01197 0.00524 0.02370 -0.02552 99 11 C 1S -0.00362 0.00706 0.00578 0.01323 -0.00198 100 2S 0.00653 -0.01571 -0.01216 -0.03016 0.00313 101 2PX -0.00417 0.00765 -0.00952 0.02780 -0.00886 102 2PY -0.01464 0.03383 0.02317 0.04947 -0.02593 103 2PZ 0.00669 -0.01409 0.00005 -0.01631 -0.00865 104 3S 0.01217 -0.01749 -0.03001 -0.06058 0.00117 105 3PX -0.00206 0.00148 -0.01174 0.01739 -0.00320 106 3PY -0.00816 0.01562 0.02220 0.03454 -0.02238 107 3PZ 0.00198 -0.00635 0.00493 -0.00284 0.00196 108 4XX 0.00020 -0.00097 -0.00123 -0.00164 0.00049 109 4YY -0.00106 0.00194 0.00133 0.00461 -0.00296 110 4ZZ -0.00040 0.00074 0.00066 0.00001 0.00044 111 4XY -0.00025 0.00038 -0.00159 0.00282 0.00068 112 4XZ 0.00119 -0.00239 -0.00021 -0.00413 0.00197 113 4YZ 0.00127 -0.00254 0.00082 -0.00669 0.00073 114 12 H 1S 0.00586 -0.01418 -0.01025 -0.01850 0.00410 115 2S 0.00413 -0.01016 -0.00043 -0.01473 0.00873 116 13 H 1S -0.00916 0.01926 -0.00044 0.03624 -0.00780 117 2S -0.01026 0.02229 -0.00015 0.05524 -0.00335 118 14 H 1S 0.00074 0.00009 0.01140 -0.01148 -0.01134 119 2S -0.00021 0.00189 0.01014 -0.00814 -0.00750 120 15 Br 1S -0.00077 0.00035 0.00028 0.00086 0.00024 121 2S 0.00496 -0.00555 0.00051 -0.00714 -0.00239 122 3S -0.00563 0.01088 -0.00363 0.01042 0.00385 123 4S -0.01103 0.02229 -0.00783 0.01882 0.00688 124 5S 0.00375 -0.02143 0.01879 -0.01805 -0.02628 125 6S 0.03806 -0.06007 -0.03561 -0.00752 0.06343 126 7PX 0.00431 0.00083 -0.02723 0.01755 0.01608 127 7PY -0.00002 0.00297 0.00279 -0.00836 0.00039 128 7PZ -0.00456 -0.00139 0.02678 -0.01828 -0.02770 129 8PX -0.01027 0.01040 0.08473 -0.05414 -0.05545 130 8PY 0.00011 -0.00767 -0.00905 0.02357 0.00058 131 8PZ 0.01079 -0.01062 -0.08315 0.05689 0.08781 132 9PX 0.01494 -0.01911 -0.15622 0.09948 0.10181 133 9PY 0.00075 0.01222 0.01547 -0.04452 -0.00090 134 9PZ -0.01551 0.01983 0.15026 -0.10480 -0.16367 135 10PX -0.00279 0.00766 -0.10673 0.06945 0.04033 136 10PY 0.00402 0.00392 -0.00233 -0.05050 0.01717 137 10PZ 0.00255 -0.00708 0.08567 -0.07500 -0.11055 138 11XX 0.00371 -0.00618 0.00404 -0.00238 0.00594 139 11YY 0.00024 0.00022 0.00297 -0.00773 -0.00277 140 11ZZ 0.00391 -0.00623 -0.00478 -0.00270 -0.00710 141 11XY -0.00128 0.00269 0.00419 0.00446 -0.00704 142 11XZ -0.00424 0.00806 0.00586 -0.00351 -0.00787 143 11YZ 0.00140 -0.00305 -0.00496 -0.00477 0.00355 144 12XX -0.00434 0.00812 0.00114 -0.00698 -0.02781 145 12YY 0.00034 -0.00352 0.00018 0.00460 -0.00749 146 12ZZ -0.00479 0.00803 0.01928 -0.00622 -0.00162 147 12XY 0.00182 -0.00366 -0.01107 -0.00680 0.01504 148 12XZ 0.00559 -0.01335 -0.01430 0.01135 0.02004 149 12YZ -0.00203 0.00432 0.01171 0.00902 -0.01003 150 16 H 1S -0.06140 0.11867 0.15147 0.02602 0.22838 151 2S -0.00870 0.01968 0.10254 0.01630 0.14829 152 17 H 1S 0.01352 -0.03295 0.00323 0.02875 0.00968 153 2S 0.01762 -0.03806 0.02978 0.03247 0.00016 154 18 H 1S 0.00802 -0.01737 0.02802 0.02240 -0.01509 155 2S 0.00988 -0.01879 0.03013 0.04762 -0.01585 156 19 H 1S 0.00446 -0.00741 -0.00167 0.01538 0.00945 157 2S 0.00352 -0.00812 0.00142 0.01968 0.00984 158 20 H 1S -0.00847 0.02028 -0.02436 -0.02882 -0.00413 159 2S -0.00752 0.02056 -0.03374 -0.03599 -0.00790 36 37 38 39 40 36 3S 0.42385 37 3PX -0.00287 0.08694 38 3PY -0.00132 0.01158 0.08412 39 3PZ -0.00741 0.00464 0.01491 0.07717 40 4XX -0.00531 0.00314 -0.00301 0.00014 0.00133 41 4YY -0.00890 -0.00371 0.00183 -0.00200 -0.00050 42 4ZZ 0.00051 0.00513 0.00056 0.00135 0.00013 43 4XY 0.00203 -0.00223 -0.00130 0.00172 0.00001 44 4XZ 0.00891 0.00009 0.00442 0.00786 -0.00045 45 4YZ 0.00232 0.00250 -0.00392 0.00119 0.00048 46 4 C 1S 0.01803 0.00315 -0.00453 0.00267 0.00336 47 2S -0.01543 -0.00872 0.02292 -0.01227 -0.00718 48 2PX -0.03503 0.02842 -0.00862 -0.00468 0.00173 49 2PY -0.09989 0.01762 -0.07151 0.06247 0.00772 50 2PZ 0.09719 -0.02252 0.09594 -0.02843 -0.00883 51 3S -0.10128 -0.03005 0.00786 0.00394 -0.00711 52 3PX -0.03076 0.01284 -0.00711 0.00281 0.00073 53 3PY 0.01377 0.01240 -0.01387 0.01281 0.00267 54 3PZ 0.00656 -0.00666 0.03428 -0.01230 -0.00338 55 4XX -0.00665 0.00191 -0.00355 0.00126 0.00065 56 4YY 0.00856 -0.00072 -0.00199 -0.00578 -0.00001 57 4ZZ 0.00390 0.00041 0.00361 0.00432 -0.00009 58 4XY -0.00037 -0.00485 -0.00061 0.00193 -0.00017 59 4XZ -0.00196 0.00347 -0.00037 0.00048 0.00008 60 4YZ -0.01290 0.00051 -0.00607 0.00122 0.00045 61 5 C 1S 0.00702 -0.00281 0.00654 -0.00427 -0.00050 62 2S -0.01103 0.00776 -0.01166 0.00833 0.00105 63 2PX -0.02833 0.00379 -0.00340 0.02018 0.00022 64 2PY 0.03497 0.00536 0.02710 -0.02576 0.00008 65 2PZ -0.04326 0.00605 -0.03740 0.00602 0.00108 66 3S -0.00905 0.02188 -0.01459 0.00720 0.00179 67 3PX -0.01482 0.00903 0.00556 0.01177 0.00026 68 3PY 0.01158 0.00302 0.01274 -0.01436 0.00029 69 3PZ -0.02534 0.00796 -0.01826 0.00772 0.00090 70 4XX -0.00283 0.00031 -0.00225 0.00153 0.00013 71 4YY 0.00221 0.00089 0.00140 -0.00286 -0.00002 72 4ZZ 0.00170 -0.00123 0.00214 0.00036 -0.00021 73 4XY -0.00165 0.00066 -0.00173 0.00111 0.00014 74 4XZ -0.00150 -0.00001 -0.00143 -0.00056 -0.00004 75 4YZ -0.00053 0.00036 -0.00070 0.00101 0.00011 76 6 C 1S 0.00905 -0.00508 0.00217 -0.00204 -0.00010 77 2S -0.02054 0.01208 -0.00572 0.00468 -0.00010 78 2PX -0.02771 0.01192 -0.02047 -0.00065 0.00081 79 2PY 0.00785 -0.01328 -0.00877 0.01317 0.00174 80 2PZ -0.03111 0.00617 -0.00484 0.01187 -0.00021 81 3S -0.02653 0.01622 -0.00284 0.00717 -0.00038 82 3PX -0.01373 0.00587 -0.00613 0.00022 0.00065 83 3PY 0.00445 -0.00745 -0.00349 0.00797 0.00097 84 3PZ -0.01040 -0.00060 0.00014 0.00477 -0.00040 85 4XX -0.00090 -0.00012 -0.00069 0.00068 0.00004 86 4YY 0.00048 -0.00002 -0.00053 -0.00047 -0.00005 87 4ZZ 0.00150 -0.00017 0.00133 -0.00015 0.00007 88 4XY 0.00173 -0.00082 -0.00212 0.00005 -0.00004 89 4XZ 0.00111 0.00033 0.00037 -0.00136 0.00007 90 4YZ -0.00132 -0.00080 -0.00022 0.00107 -0.00006 91 7 H 1S 0.01702 -0.00091 0.00893 -0.00555 0.00014 92 2S 0.01723 -0.00181 0.01065 -0.00616 0.00055 93 8 H 1S -0.01235 -0.00157 0.00388 0.01255 -0.00001 94 2S -0.01181 -0.00361 0.00746 0.01133 0.00028 95 9 H 1S 0.01145 -0.00331 0.01681 0.00892 -0.00061 96 2S 0.00962 -0.00926 0.01802 0.01054 -0.00120 97 10 H 1S 0.02395 0.00544 0.01617 -0.02044 -0.00004 98 2S 0.01893 0.00169 0.01807 -0.01952 -0.00092 99 11 C 1S 0.01160 0.00187 0.00702 0.00055 -0.00039 100 2S -0.01876 -0.00421 -0.01296 -0.00392 0.00044 101 2PX 0.01010 -0.00508 0.02502 -0.01225 -0.00122 102 2PY 0.08087 -0.00552 0.02311 -0.01921 -0.00019 103 2PZ -0.04886 0.00472 -0.00688 -0.00675 0.00056 104 3S -0.00426 -0.01340 -0.02453 -0.01078 0.00072 105 3PX -0.00104 -0.00431 0.01279 -0.00321 -0.00064 106 3PY 0.03111 0.00227 0.01223 -0.01100 -0.00047 107 3PZ -0.02201 0.00180 -0.00122 0.00011 -0.00044 108 4XX -0.00169 -0.00034 -0.00086 -0.00010 0.00003 109 4YY 0.00025 0.00065 0.00135 -0.00033 -0.00014 110 4ZZ 0.00280 -0.00026 0.00044 -0.00020 0.00003 111 4XY 0.00006 -0.00045 0.00068 0.00090 -0.00023 112 4XZ -0.00414 0.00062 -0.00143 0.00049 0.00009 113 4YZ -0.00488 0.00057 -0.00363 0.00084 0.00025 114 12 H 1S -0.03046 -0.00022 -0.00119 -0.00580 0.00022 115 2S -0.02137 0.00454 -0.00097 -0.00207 0.00074 116 13 H 1S 0.05213 -0.00748 0.01875 -0.00738 -0.00113 117 2S 0.04560 -0.00660 0.02724 -0.00194 -0.00206 118 14 H 1S 0.00174 0.00089 -0.00939 -0.00664 0.00107 119 2S -0.00365 0.00198 -0.00619 -0.00132 0.00139 120 15 Br 1S 0.00234 -0.00536 -0.00046 -0.00181 0.00089 121 2S -0.01793 0.02308 0.00204 0.01030 -0.00355 122 3S 0.02446 -0.01083 -0.00107 -0.01008 0.00107 123 4S 0.04629 -0.01355 -0.00203 -0.01732 0.00077 124 5S -0.03863 -0.01343 -0.00320 0.00196 0.00463 125 6S -0.07824 -0.03334 0.01383 0.04195 0.00359 126 7PX -0.02969 0.00046 0.01126 0.02421 0.00208 127 7PY -0.03535 0.00138 -0.00912 0.01172 0.00093 128 7PZ 0.04304 0.01475 -0.00351 -0.03321 0.00123 129 8PX 0.04399 0.01427 -0.03443 -0.04239 -0.00292 130 8PY 0.06327 -0.00445 0.01645 -0.02142 -0.00334 131 8PZ -0.04555 -0.06357 0.02598 0.06320 -0.00795 132 9PX -0.06202 -0.03148 0.06300 0.06596 0.00456 133 9PY -0.10056 0.00779 -0.02641 0.03390 0.00617 134 9PZ 0.04814 0.12184 -0.05352 -0.10263 0.01554 135 10PX -0.02489 -0.01560 0.04007 0.03233 0.00341 136 10PY -0.07907 0.00022 -0.02446 0.03264 0.00548 137 10PZ 0.00945 0.07917 -0.03632 -0.06841 0.01213 138 11XX -0.01655 0.01344 0.00282 0.01155 -0.00063 139 11YY 0.00246 0.01283 -0.00144 0.00117 -0.00167 140 11ZZ -0.01712 -0.00146 0.00088 0.00256 -0.00113 141 11XY 0.00318 0.00301 0.00101 -0.00207 -0.00019 142 11XZ 0.01855 0.00616 -0.00573 -0.00723 -0.00067 143 11YZ -0.00198 -0.00592 -0.00360 0.00304 0.00007 144 12XX 0.00802 0.00010 -0.00571 -0.01090 -0.00082 145 12YY -0.01177 0.00214 0.00092 0.00095 -0.00034 146 12ZZ 0.01113 0.01294 -0.00262 -0.00208 0.00036 147 12XY 0.00209 -0.00300 -0.00052 0.00424 0.00007 148 12XZ -0.01601 -0.00695 0.00688 0.01097 -0.00036 149 12YZ 0.00108 0.00592 0.00321 -0.00393 0.00024 150 16 H 1S 0.14014 0.06874 0.03184 0.08654 -0.00042 151 2S 0.03326 0.04332 0.02070 0.05520 0.00012 152 17 H 1S -0.06424 0.00536 0.02383 0.01076 0.00720 153 2S -0.05145 0.01151 0.02016 0.00468 0.00471 154 18 H 1S -0.05566 0.01668 -0.00008 -0.00052 -0.00536 155 2S -0.04113 0.01496 0.00962 -0.00123 -0.00505 156 19 H 1S -0.02413 -0.00620 0.01867 0.01082 0.00055 157 2S -0.02333 -0.00536 0.01888 0.01190 0.00017 158 20 H 1S 0.04761 -0.02349 -0.03462 0.00610 -0.00118 159 2S 0.04030 -0.02561 -0.03422 0.00314 -0.00137 41 42 43 44 45 41 4YY 0.00160 42 4ZZ -0.00058 0.00130 43 4XY 0.00000 -0.00022 0.00074 44 4XZ -0.00016 0.00001 0.00009 0.00208 45 4YZ -0.00050 0.00016 0.00001 0.00030 0.00103 46 4 C 1S -0.00416 -0.00051 0.00068 0.00049 0.00572 47 2S 0.00823 -0.00039 -0.00181 -0.00038 -0.01099 48 2PX 0.00151 -0.00042 0.00831 -0.01031 0.00162 49 2PY 0.00285 -0.00483 0.00236 0.00290 0.01092 50 2PZ 0.01148 -0.00955 0.00124 -0.00025 -0.00626 51 3S 0.00995 -0.00058 -0.00035 -0.00199 -0.01262 52 3PX -0.00020 0.00139 0.00403 -0.00495 -0.00026 53 3PY 0.00026 -0.00174 -0.00042 0.00166 0.00455 54 3PZ 0.00659 -0.00507 -0.00040 -0.00091 -0.00298 55 4XX -0.00044 0.00007 0.00007 -0.00014 0.00040 56 4YY -0.00014 0.00004 0.00015 -0.00087 0.00006 57 4ZZ -0.00021 0.00013 -0.00008 0.00083 0.00023 58 4XY 0.00065 -0.00085 0.00009 0.00049 0.00008 59 4XZ 0.00001 0.00017 -0.00032 0.00024 0.00008 60 4YZ -0.00010 0.00027 0.00012 -0.00041 0.00051 61 5 C 1S 0.00039 -0.00073 0.00108 -0.00083 0.00001 62 2S -0.00096 0.00116 -0.00191 0.00173 0.00002 63 2PX -0.00157 0.00361 -0.00299 0.00480 -0.00132 64 2PY 0.00064 -0.00096 0.00096 -0.00207 0.00074 65 2PZ -0.00294 0.00391 -0.00499 0.00385 -0.00099 66 3S -0.00127 0.00098 -0.00225 0.00075 0.00105 67 3PX -0.00053 0.00132 -0.00124 0.00271 0.00018 68 3PY 0.00039 -0.00082 0.00083 -0.00146 -0.00027 69 3PZ -0.00215 0.00255 -0.00164 0.00126 0.00011 70 4XX -0.00016 0.00025 0.00007 -0.00006 0.00002 71 4YY 0.00000 -0.00008 0.00015 -0.00032 0.00009 72 4ZZ 0.00031 -0.00024 -0.00012 0.00020 -0.00024 73 4XY 0.00005 -0.00014 0.00003 0.00005 0.00017 74 4XZ -0.00005 0.00019 -0.00026 0.00020 -0.00020 75 4YZ 0.00002 -0.00003 0.00008 -0.00000 0.00019 76 6 C 1S -0.00019 -0.00014 0.00004 -0.00002 -0.00008 77 2S 0.00043 0.00023 0.00002 -0.00031 0.00019 78 2PX -0.00033 -0.00080 0.00037 -0.00062 0.00077 79 2PY -0.00100 -0.00015 0.00054 -0.00036 0.00142 80 2PZ 0.00085 -0.00020 -0.00050 -0.00049 -0.00038 81 3S 0.00167 -0.00070 0.00034 0.00013 -0.00043 82 3PX 0.00023 -0.00103 0.00038 -0.00078 0.00001 83 3PY -0.00092 0.00011 0.00062 0.00043 0.00133 84 3PZ 0.00086 -0.00079 -0.00043 0.00001 -0.00060 85 4XX -0.00008 0.00009 -0.00007 0.00015 0.00003 86 4YY 0.00006 -0.00004 0.00002 -0.00022 -0.00004 87 4ZZ -0.00006 0.00004 0.00004 0.00009 0.00007 88 4XY 0.00001 -0.00006 -0.00005 -0.00009 -0.00004 89 4XZ -0.00016 0.00007 -0.00005 0.00026 0.00006 90 4YZ 0.00004 0.00008 -0.00011 -0.00009 -0.00012 91 7 H 1S -0.00062 0.00067 -0.00005 0.00127 0.00027 92 2S -0.00101 0.00042 -0.00035 0.00200 0.00036 93 8 H 1S 0.00055 0.00027 -0.00021 -0.00044 -0.00023 94 2S 0.00039 0.00029 -0.00018 -0.00117 -0.00049 95 9 H 1S 0.00146 -0.00127 0.00117 0.00010 -0.00009 96 2S 0.00174 -0.00143 0.00137 0.00019 -0.00041 97 10 H 1S 0.00019 -0.00050 0.00061 -0.00191 0.00034 98 2S 0.00014 0.00017 0.00082 -0.00182 -0.00011 99 11 C 1S -0.00141 0.00087 -0.00062 0.00065 -0.00061 100 2S 0.00252 -0.00184 0.00120 -0.00130 0.00113 101 2PX -0.00379 0.00151 -0.00111 0.00261 -0.00133 102 2PY -0.00730 0.00550 -0.00450 0.00242 -0.00097 103 2PZ 0.00043 0.00070 -0.00050 -0.00014 0.00109 104 3S 0.00164 -0.00252 0.00092 -0.00086 0.00320 105 3PX -0.00082 -0.00014 -0.00046 0.00125 -0.00110 106 3PY -0.00270 0.00310 -0.00217 -0.00000 -0.00148 107 3PZ 0.00033 0.00115 -0.00029 0.00048 0.00078 108 4XX 0.00005 -0.00002 -0.00013 0.00011 0.00006 109 4YY 0.00021 -0.00003 0.00013 -0.00023 -0.00026 110 4ZZ -0.00036 0.00022 -0.00012 0.00013 0.00002 111 4XY 0.00045 -0.00027 0.00003 0.00009 -0.00016 112 4XZ 0.00001 -0.00002 0.00004 0.00006 0.00011 113 4YZ -0.00004 0.00012 0.00014 -0.00024 0.00014 114 12 H 1S -0.00039 -0.00012 -0.00005 0.00095 0.00067 115 2S -0.00126 0.00044 -0.00055 0.00132 0.00040 116 13 H 1S -0.00162 0.00058 -0.00109 0.00115 -0.00117 117 2S -0.00073 0.00051 -0.00098 0.00196 -0.00155 118 14 H 1S -0.00100 0.00161 -0.00070 -0.00106 0.00078 119 2S -0.00188 0.00169 0.00002 -0.00099 0.00003 120 15 Br 1S 0.00054 0.00075 -0.00006 -0.00049 0.00027 121 2S -0.00284 -0.00331 -0.00021 0.00129 -0.00073 122 3S 0.00236 0.00173 0.00109 0.00107 -0.00057 123 4S 0.00385 0.00231 0.00231 0.00284 -0.00157 124 5S -0.00179 0.00205 -0.00385 -0.00822 0.00350 125 6S 0.00046 -0.00051 -0.00181 -0.00057 0.00349 126 7PX 0.00287 -0.00195 0.00036 0.00359 -0.00101 127 7PY -0.00224 0.00097 0.00141 -0.00153 -0.00079 128 7PZ -0.00252 -0.00123 -0.00153 -0.00424 -0.00025 129 8PX -0.00469 0.00908 -0.00071 -0.00739 0.00378 130 8PY 0.00555 -0.00334 -0.00607 0.00330 0.00372 131 8PZ 0.00365 0.00218 0.00413 0.00939 -0.00063 132 9PX 0.00752 -0.01714 0.00116 0.01213 -0.00706 133 9PY -0.00975 0.00606 0.01172 -0.00547 -0.00717 134 9PZ -0.00550 -0.00401 -0.00737 -0.01599 0.00143 135 10PX 0.00518 -0.01268 0.00088 0.00753 -0.00609 136 10PY -0.00768 0.00381 0.00901 -0.00326 -0.00451 137 10PZ -0.00321 -0.00437 -0.00551 -0.01142 0.00067 138 11XX -0.00130 -0.00116 -0.00043 0.00033 -0.00008 139 11YY -0.00173 -0.00168 -0.00035 0.00047 0.00026 140 11ZZ -0.00074 -0.00092 -0.00014 -0.00053 -0.00033 141 11XY -0.00013 0.00038 0.00012 -0.00031 -0.00042 142 11XZ -0.00067 -0.00072 0.00018 0.00013 0.00005 143 11YZ 0.00028 -0.00007 0.00000 0.00006 0.00030 144 12XX -0.00071 0.00041 -0.00031 -0.00170 -0.00015 145 12YY -0.00023 -0.00028 0.00036 -0.00071 -0.00074 146 12ZZ -0.00118 -0.00003 -0.00063 -0.00050 0.00043 147 12XY 0.00067 -0.00119 -0.00016 0.00140 0.00075 148 12XZ 0.00077 -0.00056 0.00020 0.00184 -0.00023 149 12YZ -0.00037 0.00040 -0.00001 -0.00094 -0.00052 150 16 H 1S -0.00922 0.00751 0.00079 0.01416 0.00463 151 2S -0.00572 0.00611 -0.00039 0.00996 0.00401 152 17 H 1S -0.00342 0.00143 0.00007 -0.00807 -0.00254 153 2S -0.00306 0.00275 -0.00221 -0.00691 -0.00139 154 18 H 1S 0.00951 -0.00136 0.00250 -0.00068 -0.00382 155 2S 0.00728 -0.00090 -0.00018 -0.00002 -0.00359 156 19 H 1S -0.00037 0.00113 -0.00044 -0.00123 -0.00061 157 2S -0.00016 0.00139 -0.00090 -0.00199 -0.00074 158 20 H 1S 0.00040 -0.00086 -0.00059 -0.00171 -0.00089 159 2S 0.00043 -0.00108 -0.00028 -0.00172 -0.00071 46 47 48 49 50 46 4 C 1S 2.05759 47 2S -0.07660 0.37107 48 2PX 0.00939 -0.02493 0.34289 49 2PY -0.01040 0.02276 0.09609 0.38735 50 2PZ -0.00235 0.01278 0.11112 -0.06736 0.37605 51 3S -0.21034 0.34871 -0.01591 0.02309 -0.02838 52 3PX -0.00125 -0.00845 0.13989 0.02138 0.01510 53 3PY 0.00830 -0.00051 0.01331 0.11884 0.00341 54 3PZ -0.00230 0.00777 0.02936 -0.01358 0.14886 55 4XX -0.01288 -0.01002 0.00085 0.00485 -0.00820 56 4YY -0.01468 -0.00614 0.00837 -0.00489 0.00749 57 4ZZ -0.01266 -0.00970 -0.00652 -0.00405 -0.00051 58 4XY -0.00132 0.00398 0.00120 0.01062 0.00568 59 4XZ -0.00264 0.00618 -0.00665 0.00333 -0.00529 60 4YZ 0.00131 -0.00362 0.00467 0.01082 -0.00988 61 5 C 1S 0.01165 -0.02194 0.04527 -0.00329 0.04176 62 2S -0.02272 0.03810 -0.09007 0.00711 -0.08346 63 2PX -0.05377 0.11558 -0.12362 -0.00751 -0.19170 64 2PY 0.01185 -0.02193 0.00648 0.02237 0.04188 65 2PZ -0.05079 0.10748 -0.19645 0.03122 -0.13879 66 3S 0.00911 -0.00667 -0.07836 0.00235 -0.06643 67 3PX -0.00844 0.02712 -0.04393 -0.00117 -0.07419 68 3PY 0.00003 -0.00308 0.01074 0.00770 0.01832 69 3PZ -0.00999 0.02481 -0.07296 0.01522 -0.06367 70 4XX -0.00287 0.00462 0.00249 0.00309 -0.00721 71 4YY 0.00287 -0.00683 0.00468 -0.00041 0.00864 72 4ZZ -0.00269 0.00471 -0.00229 -0.00284 0.00268 73 4XY 0.00013 -0.00047 0.00310 0.00649 0.00157 74 4XZ -0.00614 0.01216 -0.01094 0.00252 -0.00840 75 4YZ 0.00007 -0.00018 0.00274 0.00555 -0.00123 76 6 C 1S -0.00229 0.00536 -0.00781 -0.00374 -0.00578 77 2S 0.00492 -0.01307 0.01984 0.00927 0.01300 78 2PX 0.01250 -0.03335 0.02560 0.02071 0.04524 79 2PY 0.00464 -0.01364 0.01445 0.00982 0.00745 80 2PZ 0.00506 -0.01440 0.02036 -0.00506 0.01078 81 3S 0.00031 -0.00358 0.03138 0.01694 0.01681 82 3PX 0.00646 -0.01566 0.02442 0.01402 0.03231 83 3PY 0.00572 -0.01106 0.01523 0.01108 -0.00143 84 3PZ 0.00524 -0.00994 0.00409 -0.01317 0.01377 85 4XX -0.00105 0.00194 -0.00330 -0.00037 -0.00415 86 4YY 0.00068 -0.00178 0.00177 0.00072 0.00310 87 4ZZ -0.00046 0.00106 0.00020 -0.00002 -0.00149 88 4XY -0.00007 -0.00007 -0.00198 0.00049 0.00029 89 4XZ -0.00112 0.00271 -0.00592 0.00040 -0.00332 90 4YZ -0.00079 0.00172 -0.00248 -0.00068 -0.00230 91 7 H 1S -0.00774 0.01994 -0.02571 -0.00043 -0.02660 92 2S -0.00708 0.02020 -0.03893 -0.00503 -0.02879 93 8 H 1S 0.00030 -0.00139 0.01476 -0.00648 -0.00554 94 2S -0.00098 0.00128 0.01659 -0.00720 -0.00390 95 9 H 1S 0.00598 -0.01624 0.04738 -0.02236 0.00972 96 2S 0.00797 -0.01846 0.05214 -0.01820 0.03355 97 10 H 1S 0.01248 -0.02874 -0.00107 0.00092 0.03809 98 2S 0.01590 -0.03423 0.01305 -0.01906 0.04679 99 11 C 1S 0.01254 -0.02317 -0.03681 -0.05100 -0.01478 100 2S -0.02421 0.04177 0.07522 0.10038 0.02871 101 2PX 0.03611 -0.07245 -0.05891 -0.15874 -0.06322 102 2PY 0.06379 -0.13824 -0.17834 -0.19838 -0.04815 103 2PZ 0.01989 -0.04489 -0.07490 -0.04405 0.01957 104 3S 0.00788 -0.00534 0.06416 0.09672 0.02891 105 3PX 0.00832 -0.01630 -0.02243 -0.06121 -0.02217 106 3PY 0.00975 -0.03185 -0.07147 -0.08687 -0.02217 107 3PZ 0.00536 -0.01300 -0.03425 -0.01911 0.00642 108 4XX -0.00091 0.00086 -0.00649 0.00042 -0.00173 109 4YY -0.00329 0.00573 0.00690 0.00026 0.00562 110 4ZZ 0.00211 -0.00499 -0.00426 -0.00638 -0.00538 111 4XY -0.00569 0.01148 0.00497 0.00811 0.00301 112 4XZ -0.00165 0.00332 0.00028 0.00352 -0.00579 113 4YZ -0.00196 0.00330 0.00159 0.00724 -0.00483 114 12 H 1S 0.00757 -0.01800 -0.02087 -0.02694 -0.02530 115 2S 0.00540 -0.01388 -0.04401 -0.03003 -0.04220 116 13 H 1S 0.00754 -0.01775 -0.00116 -0.04234 -0.00552 117 2S 0.00942 -0.01829 -0.01312 -0.05889 0.01312 118 14 H 1S 0.01159 -0.03304 -0.03939 -0.00410 0.01447 119 2S 0.01598 -0.03818 -0.03264 -0.02623 -0.00356 120 15 Br 1S -0.00089 0.00004 0.00004 -0.00107 0.00042 121 2S 0.00566 -0.00453 -0.00059 0.00740 -0.00328 122 3S -0.00639 0.01112 0.00117 -0.00922 0.00451 123 4S -0.01209 0.02261 0.00292 -0.01654 0.00855 124 5S 0.00470 -0.02490 -0.00148 0.00557 -0.00254 125 6S 0.02943 -0.04488 -0.02595 0.05208 -0.01164 126 7PX 0.00032 0.00160 -0.01760 0.00456 0.01581 127 7PY -0.00155 -0.00666 0.02271 -0.01543 -0.02334 128 7PZ 0.00044 0.00221 -0.00023 0.00185 -0.00492 129 8PX 0.00000 -0.00469 0.05737 -0.01907 -0.04824 130 8PY 0.00247 0.01415 -0.07361 0.05270 0.07211 131 8PZ -0.00111 -0.00381 -0.00084 -0.00503 0.01492 132 9PX -0.00204 0.01121 -0.10638 0.03401 0.08836 133 9PY -0.00179 -0.02686 0.13475 -0.09785 -0.13262 134 9PZ 0.00255 0.00511 0.00129 0.01010 -0.02863 135 10PX -0.01062 0.02094 -0.07369 0.00003 0.06516 136 10PY 0.01073 -0.03939 0.09019 -0.05831 -0.10584 137 10PZ 0.00349 0.00325 -0.01111 0.02124 -0.02331 138 11XX 0.00333 -0.00481 0.00107 0.00935 -0.00116 139 11YY 0.00425 -0.00594 -0.00343 0.00223 -0.00221 140 11ZZ 0.00096 -0.00062 0.00074 0.00132 -0.00202 141 11XY -0.00308 0.00414 0.00402 -0.00827 -0.00094 142 11XZ -0.00062 0.00023 0.00390 -0.00537 0.00096 143 11YZ 0.00126 -0.00235 -0.00384 0.00496 -0.00326 144 12XX -0.00234 0.00256 0.00196 -0.01599 -0.00166 145 12YY -0.00359 0.00649 0.01260 -0.00251 0.00153 146 12ZZ 0.00049 -0.00433 -0.00061 0.00194 0.00054 147 12XY 0.00267 -0.00728 -0.01054 0.01853 0.00576 148 12XZ -0.00034 0.00061 -0.00975 0.00814 -0.00028 149 12YZ -0.00151 0.00325 0.00929 -0.01124 0.00570 150 16 H 1S 0.01069 -0.02550 -0.02059 0.02877 -0.03158 151 2S 0.00986 -0.02240 -0.03644 0.02642 -0.05818 152 17 H 1S 0.00073 -0.00004 0.01075 -0.00470 -0.01311 153 2S -0.00030 0.00229 0.00938 -0.00369 -0.01091 154 18 H 1S -0.00781 0.01748 -0.00517 -0.02848 0.02623 155 2S -0.00753 0.01849 -0.01445 -0.03379 0.03604 156 19 H 1S 0.00025 0.00203 0.00152 -0.00224 -0.00032 157 2S -0.00210 0.00553 0.00551 -0.00163 0.00224 158 20 H 1S -0.00123 0.00128 -0.00510 -0.00033 0.00172 159 2S -0.00084 -0.00026 -0.00400 -0.00006 0.00066 51 52 53 54 55 51 3S 0.39559 52 3PX 0.00357 0.06706 53 3PY -0.01716 -0.00716 0.05134 54 3PZ -0.00761 0.00169 0.00242 0.07067 55 4XX -0.00794 0.00149 0.00020 -0.00236 0.00138 56 4YY -0.00674 0.00262 -0.00061 0.00163 -0.00017 57 4ZZ -0.00918 -0.00266 -0.00026 -0.00027 -0.00009 58 4XY 0.00343 -0.00171 0.00299 0.00271 -0.00009 59 4XZ 0.00356 -0.00252 0.00132 -0.00094 0.00013 60 4YZ -0.00008 0.00228 0.00138 -0.00382 0.00040 61 5 C 1S 0.00894 0.00299 0.00236 -0.00007 -0.00276 62 2S 0.00099 -0.02007 -0.00466 -0.01269 0.00439 63 2PX 0.12654 -0.04122 -0.00511 -0.07440 -0.00911 64 2PY -0.06828 0.01290 0.02912 0.02461 0.00003 65 2PZ 0.12002 -0.07106 0.00550 -0.04665 0.00795 66 3S -0.05272 -0.01328 -0.00500 0.00108 0.00675 67 3PX 0.02608 -0.01452 -0.00078 -0.02611 -0.00407 68 3PY -0.02301 0.01096 0.01029 0.01191 0.00055 69 3PZ 0.03065 -0.02183 0.00074 -0.02070 0.00521 70 4XX 0.00805 0.00120 0.00024 -0.00415 -0.00001 71 4YY -0.01022 0.00227 0.00060 0.00410 0.00037 72 4ZZ 0.00448 -0.00165 -0.00050 0.00127 -0.00069 73 4XY 0.00071 0.00023 0.00165 0.00052 0.00024 74 4XZ 0.01310 -0.00444 0.00110 -0.00364 0.00008 75 4YZ 0.00003 0.00078 0.00209 -0.00073 -0.00009 76 6 C 1S 0.00073 -0.00292 0.00079 -0.00248 -0.00136 77 2S -0.00198 0.00624 -0.00306 0.00481 0.00263 78 2PX -0.05513 0.01062 -0.01502 0.03612 0.00781 79 2PY 0.00090 0.00543 0.00856 -0.00908 0.00478 80 2PZ -0.02890 0.02435 -0.01919 0.02928 0.00020 81 3S 0.01499 0.00949 -0.00277 0.00808 0.00174 82 3PX -0.02395 0.00910 -0.00512 0.02152 0.00327 83 3PY -0.00420 0.00523 0.00639 -0.00876 0.00167 84 3PZ -0.01612 0.00822 -0.01238 0.01827 -0.00021 85 4XX 0.00215 -0.00119 -0.00043 -0.00168 0.00007 86 4YY -0.00372 0.00157 -0.00011 0.00269 0.00017 87 4ZZ 0.00218 -0.00059 0.00128 -0.00229 -0.00035 88 4XY 0.00002 -0.00074 -0.00023 0.00050 0.00038 89 4XZ 0.00276 -0.00330 0.00111 -0.00256 0.00006 90 4YZ 0.00306 -0.00049 -0.00009 -0.00077 -0.00002 91 7 H 1S 0.03736 -0.02057 0.01504 -0.03119 -0.00176 92 2S 0.02898 -0.02428 0.01218 -0.02782 -0.00160 93 8 H 1S 0.00851 0.01261 -0.00251 -0.00085 -0.00130 94 2S 0.00629 0.01310 -0.00109 0.00016 -0.00206 95 9 H 1S -0.02942 0.02069 -0.00960 0.00715 -0.00576 96 2S -0.01949 0.01958 -0.00704 0.01254 -0.00523 97 10 H 1S -0.07337 0.01100 0.01050 0.02682 0.00304 98 2S -0.06075 0.01176 0.00134 0.02268 0.00102 99 11 C 1S 0.00480 -0.00331 -0.00288 -0.00316 -0.00076 100 2S 0.00168 0.01534 0.01735 0.00908 0.00065 101 2PX -0.09029 -0.00622 -0.05942 -0.02352 0.01020 102 2PY -0.14112 -0.07134 -0.05243 -0.02669 -0.00345 103 2PZ -0.05003 -0.02754 -0.01159 0.01347 0.00024 104 3S -0.04941 0.00611 0.01735 0.00814 0.00191 105 3PX -0.02277 -0.00199 -0.02369 -0.00697 0.00461 106 3PY -0.03177 -0.02684 -0.02322 -0.01211 -0.00250 107 3PZ -0.01539 -0.01276 -0.00427 0.00284 -0.00086 108 4XX 0.00019 -0.00268 0.00033 -0.00017 0.00006 109 4YY 0.00622 0.00270 -0.00002 0.00188 -0.00033 110 4ZZ -0.00531 -0.00132 -0.00224 -0.00249 0.00016 111 4XY 0.01141 0.00152 0.00273 0.00146 -0.00019 112 4XZ 0.00271 0.00101 0.00046 -0.00172 0.00055 113 4YZ 0.00545 0.00103 0.00173 -0.00192 -0.00016 114 12 H 1S -0.04332 -0.00372 -0.01821 -0.00638 0.00623 115 2S -0.02565 -0.01067 -0.01338 -0.01242 0.00474 116 13 H 1S -0.03644 -0.00536 -0.01640 -0.00775 0.00030 117 2S -0.02683 -0.00724 -0.01690 0.00143 -0.00095 118 14 H 1S -0.03948 -0.02453 -0.00014 0.00225 -0.00460 119 2S -0.02997 -0.01322 -0.00844 -0.00390 -0.00265 120 15 Br 1S 0.00332 0.00301 0.00023 0.00087 0.00098 121 2S -0.01914 -0.01560 0.00092 -0.00345 -0.00409 122 3S 0.01908 0.01269 -0.00435 0.00100 0.00162 123 4S 0.03347 0.02106 -0.00902 0.00053 0.00183 124 5S -0.01966 -0.00872 0.01108 0.00718 0.00354 125 6S -0.02774 -0.01559 0.01992 0.00474 0.00279 126 7PX 0.00902 -0.00895 -0.00227 0.01482 0.00129 127 7PY 0.03340 0.02322 -0.02706 -0.00610 -0.00067 128 7PZ -0.02461 0.00258 0.02446 -0.00381 0.00060 129 8PX -0.02178 0.03054 -0.00186 -0.03782 -0.00140 130 8PY -0.04614 -0.06104 0.05489 0.03454 -0.00358 131 8PZ 0.03671 0.00545 -0.02802 -0.00322 -0.00226 132 9PX 0.04084 -0.05720 0.00518 0.06649 0.00179 133 9PY 0.06146 0.10720 -0.09002 -0.06910 0.00812 134 9PZ -0.05378 -0.01526 0.03469 0.01125 0.00426 135 10PX 0.03870 -0.03958 -0.00413 0.04861 0.00120 136 10PY 0.03032 0.07531 -0.06298 -0.05303 0.00676 137 10PZ -0.03329 -0.01667 0.02858 0.01024 0.00357 138 11XX -0.00761 -0.00668 0.00272 -0.00001 -0.00105 139 11YY -0.01776 -0.01239 0.00223 -0.00124 -0.00171 140 11ZZ -0.00250 -0.00193 -0.00098 -0.00191 -0.00146 141 11XY 0.01218 0.00490 -0.00537 -0.00468 0.00006 142 11XZ 0.00101 0.00323 -0.00046 0.00063 0.00010 143 11YZ 0.00056 -0.00334 0.00340 -0.00253 -0.00030 144 12XX -0.00096 -0.00067 -0.00408 -0.00277 -0.00093 145 12YY 0.00914 0.00487 -0.00407 0.00022 -0.00009 146 12ZZ -0.01153 -0.00361 0.00363 0.00049 -0.00009 147 12XY -0.00961 -0.00742 0.00790 0.00437 0.00032 148 12XZ 0.00589 -0.00389 0.00019 0.00087 0.00002 149 12YZ 0.00168 0.00479 -0.00340 0.00162 0.00008 150 16 H 1S -0.05796 -0.00642 0.02238 -0.02793 0.00063 151 2S -0.03421 -0.01209 0.01213 -0.03236 0.00156 152 17 H 1S 0.00239 0.00980 0.00218 -0.00758 0.00124 153 2S -0.00192 0.00716 0.00482 -0.00586 0.00050 154 18 H 1S 0.04464 0.00826 -0.02207 0.03384 -0.00115 155 2S 0.03335 0.00011 -0.02030 0.03508 -0.00138 156 19 H 1S -0.00679 0.00726 0.00645 0.00227 0.00004 157 2S -0.00065 0.00713 0.00624 0.00201 -0.00068 158 20 H 1S 0.01900 0.00062 -0.00221 0.00214 0.00062 159 2S 0.01686 -0.00067 -0.00368 0.00054 0.00084 56 57 58 59 60 56 4YY 0.00154 57 4ZZ -0.00028 0.00133 58 4XY -0.00036 -0.00002 0.00160 59 4XZ -0.00058 0.00015 0.00003 0.00076 60 4YZ -0.00005 -0.00019 0.00004 0.00015 0.00143 61 5 C 1S 0.00276 -0.00252 0.00079 -0.00502 0.00007 62 2S -0.00615 0.00341 -0.00128 0.00908 0.00021 63 2PX -0.00812 0.00796 -0.00061 0.00523 -0.00023 64 2PY 0.00397 -0.00055 -0.01112 -0.00136 -0.00934 65 2PZ -0.00655 -0.00955 -0.00277 0.00464 0.00171 66 3S -0.00653 0.00450 -0.00211 0.00986 0.00042 67 3PX -0.00361 0.00502 -0.00005 0.00221 -0.00063 68 3PY 0.00177 -0.00108 -0.00531 -0.00087 -0.00504 69 3PZ -0.00272 -0.00432 -0.00254 0.00179 0.00140 70 4XX -0.00012 -0.00023 0.00016 -0.00004 0.00044 71 4YY 0.00059 -0.00033 -0.00065 -0.00026 -0.00044 72 4ZZ -0.00018 0.00049 0.00043 0.00011 -0.00019 73 4XY -0.00001 -0.00031 0.00047 -0.00004 0.00034 74 4XZ -0.00036 -0.00060 -0.00018 0.00029 -0.00004 75 4YZ -0.00001 0.00011 0.00006 0.00004 0.00015 76 6 C 1S -0.00013 0.00060 -0.00071 -0.00018 -0.00090 77 2S 0.00020 -0.00163 0.00140 0.00021 0.00188 78 2PX -0.00021 -0.00444 0.00408 0.00204 0.00455 79 2PY -0.00038 -0.00188 0.00303 0.00025 0.00338 80 2PZ -0.00054 0.00069 0.00046 -0.00082 -0.00026 81 3S -0.00002 -0.00197 0.00228 -0.00067 0.00069 82 3PX 0.00033 -0.00233 0.00213 0.00018 0.00133 83 3PY 0.00002 -0.00053 0.00165 -0.00046 0.00178 84 3PZ -0.00038 0.00085 0.00095 -0.00049 -0.00065 85 4XX -0.00025 0.00009 0.00018 0.00023 0.00021 86 4YY 0.00017 -0.00013 -0.00025 -0.00004 -0.00015 87 4ZZ 0.00003 0.00020 -0.00009 -0.00009 -0.00009 88 4XY -0.00007 -0.00017 0.00010 0.00021 0.00013 89 4XZ -0.00009 -0.00020 -0.00018 0.00010 -0.00010 90 4YZ -0.00008 -0.00001 -0.00001 -0.00002 0.00002 91 7 H 1S -0.00012 0.00046 -0.00126 0.00016 -0.00082 92 2S -0.00075 0.00071 -0.00112 0.00044 -0.00127 93 8 H 1S -0.00022 0.00155 0.00032 -0.00106 -0.00017 94 2S -0.00001 0.00211 0.00011 -0.00091 -0.00023 95 9 H 1S -0.00092 0.00906 0.00274 0.00182 -0.00023 96 2S 0.00040 0.00607 0.00272 -0.00083 -0.00032 97 10 H 1S 0.00247 -0.00050 -0.00780 0.00094 -0.00585 98 2S 0.00373 -0.00085 -0.00639 -0.00140 -0.00436 99 11 C 1S -0.00326 0.00204 -0.00507 -0.00077 -0.00252 100 2S 0.00496 -0.00454 0.00934 0.00111 0.00482 101 2PX -0.00763 0.00397 0.00138 0.00252 -0.00687 102 2PY 0.00854 0.00633 -0.00869 -0.00387 -0.00429 103 2PZ -0.00283 0.00603 -0.00577 0.00660 0.01027 104 3S 0.00579 -0.00386 0.01096 0.00060 0.00571 105 3PX -0.00432 0.00131 0.00174 0.00134 -0.00340 106 3PY 0.00415 0.00178 -0.00472 -0.00157 -0.00226 107 3PZ -0.00168 0.00362 -0.00253 0.00352 0.00552 108 4XX -0.00025 0.00017 -0.00008 0.00036 0.00030 109 4YY 0.00018 -0.00024 -0.00005 -0.00015 -0.00010 110 4ZZ 0.00010 0.00019 -0.00004 -0.00014 -0.00033 111 4XY -0.00031 -0.00041 0.00055 0.00001 -0.00038 112 4XZ -0.00076 -0.00001 0.00020 0.00047 0.00014 113 4YZ 0.00001 -0.00014 -0.00032 0.00015 0.00078 114 12 H 1S -0.00477 0.00184 0.00286 0.00503 0.00260 115 2S -0.00493 0.00196 -0.00031 0.00396 0.00077 116 13 H 1S 0.00466 -0.00167 0.00408 -0.00391 -0.00705 117 2S 0.00223 0.00062 0.00163 -0.00308 -0.00665 118 14 H 1S 0.00737 0.00128 -0.00338 -0.00023 0.00641 119 2S 0.00445 0.00144 -0.00504 -0.00085 0.00413 120 15 Br 1S 0.00117 0.00031 -0.00067 -0.00002 0.00007 121 2S -0.00528 -0.00155 0.00248 -0.00030 0.00024 122 3S 0.00291 0.00114 -0.00035 0.00099 -0.00123 123 4S 0.00420 0.00171 0.00020 0.00193 -0.00252 124 5S 0.00277 -0.00155 -0.00526 -0.00286 0.00330 125 6S -0.00270 0.00338 0.00046 -0.00167 0.00374 126 7PX -0.00050 0.00156 0.00188 -0.00008 -0.00126 127 7PY -0.00039 -0.00294 -0.00257 -0.00090 0.00029 128 7PZ 0.00029 -0.00112 -0.00052 0.00077 0.00001 129 8PX 0.00621 -0.00305 -0.00585 -0.00003 0.00483 130 8PY -0.00127 0.00443 0.00872 0.00359 -0.00309 131 8PZ -0.00276 0.00355 0.00210 -0.00343 0.00139 132 9PX -0.01257 0.00518 0.01058 0.00013 -0.00925 133 9PY 0.00280 -0.00682 -0.01615 -0.00686 0.00638 134 9PZ 0.00555 -0.00653 -0.00388 0.00660 -0.00288 135 10PX -0.00795 0.00247 0.00682 0.00017 -0.00789 136 10PY 0.00170 -0.00457 -0.01175 -0.00532 0.00540 137 10PZ 0.00261 -0.00439 -0.00147 0.00485 -0.00174 138 11XX -0.00264 -0.00069 0.00103 -0.00023 0.00020 139 11YY -0.00150 -0.00051 0.00057 -0.00012 0.00014 140 11ZZ -0.00191 -0.00077 0.00057 -0.00059 0.00071 141 11XY 0.00054 -0.00026 -0.00099 -0.00026 0.00030 142 11XZ 0.00109 -0.00045 -0.00081 -0.00002 -0.00012 143 11YZ -0.00051 0.00020 0.00060 0.00010 0.00019 144 12XX 0.00108 -0.00105 -0.00091 -0.00046 0.00025 145 12YY -0.00040 -0.00113 -0.00032 -0.00056 0.00010 146 12ZZ 0.00004 -0.00050 -0.00052 0.00024 -0.00017 147 12XY -0.00082 0.00061 0.00160 0.00035 -0.00018 148 12XZ -0.00158 0.00091 0.00119 0.00007 0.00005 149 12YZ 0.00055 -0.00052 -0.00096 -0.00010 -0.00032 150 16 H 1S -0.00445 0.00699 -0.00263 0.00288 -0.00246 151 2S -0.00469 0.00466 -0.00192 0.00263 0.00075 152 17 H 1S 0.00032 0.00002 -0.00178 -0.00006 0.00099 153 2S 0.00058 0.00014 -0.00183 0.00047 0.00111 154 18 H 1S -0.00106 0.00011 -0.00111 0.00080 -0.00074 155 2S -0.00128 0.00040 -0.00058 0.00083 -0.00178 156 19 H 1S 0.00012 0.00075 -0.00030 -0.00033 -0.00001 157 2S 0.00002 0.00118 0.00002 -0.00021 0.00004 158 20 H 1S 0.00048 -0.00080 0.00107 -0.00030 0.00064 159 2S 0.00060 -0.00113 0.00170 -0.00040 0.00113 61 62 63 64 65 61 5 C 1S 2.05144 62 2S -0.05326 0.30457 63 2PX 0.00710 -0.01580 0.38226 64 2PY -0.00229 -0.00242 0.00578 0.42187 65 2PZ 0.00794 -0.01044 -0.02785 0.00731 0.39265 66 3S -0.19589 0.29571 -0.03770 0.01521 -0.02398 67 3PX 0.00048 -0.00741 0.17296 0.01280 -0.04156 68 3PY 0.00063 -0.00024 -0.00077 0.20287 0.00708 69 3PZ -0.00060 -0.00418 -0.03476 0.01994 0.17833 70 4XX -0.01534 -0.00566 0.00391 -0.00963 0.00360 71 4YY -0.01793 -0.00069 -0.01365 0.02020 0.00156 72 4ZZ -0.01734 -0.00176 0.01167 -0.00618 -0.00921 73 4XY 0.00087 -0.00180 -0.00764 -0.01038 0.00334 74 4XZ 0.00157 -0.00306 0.00480 0.00346 0.02072 75 4YZ -0.00022 0.00079 0.00221 0.00161 -0.00426 76 6 C 1S 0.01014 -0.01899 0.04542 0.03835 -0.01064 77 2S -0.01904 0.03103 -0.09305 -0.07671 0.02260 78 2PX -0.05536 0.11315 -0.19338 -0.16200 0.04276 79 2PY -0.03643 0.07702 -0.14563 -0.10823 0.02737 80 2PZ 0.00712 -0.01841 0.03797 0.02282 -0.00121 81 3S 0.00742 0.00025 -0.06986 -0.07417 0.01661 82 3PX -0.01326 0.03588 -0.08824 -0.06365 0.01196 83 3PY -0.00609 0.01943 -0.05258 -0.04718 0.00307 84 3PZ 0.00189 -0.00569 0.01814 -0.00227 -0.01039 85 4XX -0.00324 0.00549 0.00118 -0.00818 0.00109 86 4YY -0.00139 0.00162 -0.00365 0.00911 0.00056 87 4ZZ 0.00208 -0.00481 0.00662 0.00382 -0.00333 88 4XY -0.00513 0.00994 -0.00988 -0.00507 0.00278 89 4XZ 0.00129 -0.00226 0.00074 0.00325 0.00856 90 4YZ 0.00118 -0.00210 0.00217 -0.00016 0.00406 91 7 H 1S 0.00990 -0.02068 0.02252 0.01731 0.00998 92 2S 0.01087 -0.02104 0.03969 0.02622 0.01798 93 8 H 1S 0.00842 -0.02178 0.03209 0.00663 -0.01781 94 2S 0.00973 -0.02176 0.05107 0.01409 -0.03703 95 9 H 1S -0.05377 0.10274 0.10564 -0.05202 -0.23945 96 2S -0.00401 0.01707 0.07145 -0.03971 -0.17101 97 10 H 1S -0.05374 0.10138 -0.07486 0.25798 -0.00085 98 2S -0.00481 0.01694 -0.05475 0.19115 0.00061 99 11 C 1S -0.00346 0.00627 0.01053 0.00834 0.00746 100 2S 0.00665 -0.01431 -0.02252 -0.02071 -0.01860 101 2PX -0.01112 0.02217 0.02087 0.02246 0.03571 102 2PY -0.00354 0.00933 0.03102 -0.00015 0.01740 103 2PZ -0.00887 0.01711 0.03175 0.00746 0.00718 104 3S 0.00878 -0.01184 -0.04906 -0.05032 -0.02288 105 3PX -0.00473 0.00857 0.00933 0.00479 0.01956 106 3PY -0.00127 0.00141 0.02403 0.00979 0.01344 107 3PZ -0.00424 0.00840 0.02902 -0.00546 -0.00530 108 4XX -0.00117 0.00193 0.00306 0.00129 0.00440 109 4YY 0.00071 -0.00135 -0.00224 -0.00133 -0.00393 110 4ZZ -0.00046 0.00066 0.00237 -0.00044 0.00056 111 4XY 0.00011 -0.00032 -0.00005 -0.00014 0.00130 112 4XZ -0.00109 0.00210 0.00411 0.00262 0.00424 113 4YZ -0.00032 0.00047 0.00355 -0.00130 0.00124 114 12 H 1S -0.00823 0.01544 0.02138 0.01261 0.02554 115 2S -0.00913 0.01756 0.03392 0.02901 0.04048 116 13 H 1S 0.00463 -0.00850 -0.01837 -0.00593 -0.00633 117 2S 0.00271 -0.00529 -0.00843 0.00043 -0.01746 118 14 H 1S 0.00273 -0.00478 0.00596 -0.01541 -0.01428 119 2S 0.00037 -0.00099 0.00467 -0.00540 -0.00777 120 15 Br 1S -0.00003 0.00134 0.00177 -0.00111 -0.00044 121 2S 0.00044 -0.00687 -0.01120 0.00673 0.00391 122 3S -0.00086 0.00552 0.01280 -0.00728 -0.00611 123 4S -0.00172 0.00855 0.02089 -0.01156 -0.00988 124 5S 0.00202 -0.00406 -0.02836 0.01155 0.01782 125 6S 0.00119 0.00250 0.01298 -0.00160 -0.00707 126 7PX -0.00162 -0.00016 0.00640 -0.00269 -0.00360 127 7PY 0.00108 -0.00040 -0.00678 0.00293 0.00372 128 7PZ -0.00137 0.00333 0.00476 -0.00230 0.00029 129 8PX 0.00327 -0.00587 -0.02270 0.01133 0.01008 130 8PY -0.00262 0.00365 0.02248 -0.01115 -0.01126 131 8PZ 0.00444 -0.01028 -0.01414 0.00706 -0.00063 132 9PX -0.00534 0.01362 0.04572 -0.02303 -0.01959 133 9PY 0.00468 -0.00800 -0.04399 0.02236 0.02176 134 9PZ -0.00850 0.01919 0.02676 -0.01369 0.00035 135 10PX -0.00459 0.00978 0.03405 -0.01953 -0.01347 136 10PY 0.00272 -0.00344 -0.03646 0.02000 0.02050 137 10PZ -0.00669 0.01564 0.02619 -0.01484 0.00394 138 11XX 0.00046 -0.00247 -0.00680 0.00365 0.00258 139 11YY 0.00005 -0.00270 -0.00617 0.00389 0.00316 140 11ZZ 0.00045 -0.00401 -0.00508 0.00303 0.00213 141 11XY -0.00003 -0.00057 0.00171 -0.00044 -0.00144 142 11XZ 0.00049 -0.00099 -0.00264 0.00194 -0.00044 143 11YZ -0.00042 0.00136 0.00214 -0.00134 0.00099 144 12XX 0.00053 -0.00297 -0.00573 0.00366 0.00300 145 12YY 0.00078 -0.00349 -0.01006 0.00399 0.00321 146 12ZZ -0.00090 0.00012 -0.00809 0.00286 0.00563 147 12XY -0.00068 0.00164 -0.00231 -0.00060 0.00280 148 12XZ -0.00097 0.00200 0.00682 -0.00525 0.00139 149 12YZ 0.00105 -0.00198 -0.00631 0.00399 -0.00177 150 16 H 1S -0.00496 0.01067 0.02228 -0.00841 0.02444 151 2S -0.00495 0.01035 0.03032 -0.01117 0.04385 152 17 H 1S 0.00016 0.00001 -0.00006 0.00046 0.00197 153 2S 0.00018 -0.00098 0.00450 0.00106 0.00080 154 18 H 1S -0.00093 0.00089 0.00088 -0.00091 0.00250 155 2S -0.00124 0.00034 0.00380 -0.00031 0.00270 156 19 H 1S 0.00361 -0.00921 0.00922 0.01258 0.00031 157 2S 0.00298 -0.00847 0.01453 0.00962 -0.00936 158 20 H 1S -0.00793 0.01795 -0.02755 -0.02654 0.00318 159 2S -0.00784 0.01997 -0.03584 -0.04131 0.00618 66 67 68 69 70 66 3S 0.32569 67 3PX -0.01411 0.08627 68 3PY 0.00535 0.00525 0.10076 69 3PZ -0.00257 -0.02710 0.01091 0.08702 70 4XX -0.00689 0.00089 -0.00437 0.00109 0.00105 71 4YY 0.00265 -0.00523 0.01001 0.00250 -0.00070 72 4ZZ -0.00106 0.00566 -0.00330 -0.00559 0.00023 73 4XY -0.00270 -0.00352 -0.00463 0.00127 0.00030 74 4XZ -0.00489 -0.00023 0.00175 0.00859 0.00029 75 4YZ 0.00059 0.00098 0.00049 -0.00204 0.00006 76 6 C 1S 0.01030 0.00865 0.00769 -0.00291 -0.00327 77 2S -0.00219 -0.02716 -0.02275 0.00924 0.00483 78 2PX 0.14447 -0.09081 -0.07697 0.02908 -0.00717 79 2PY 0.06420 -0.08065 -0.05636 0.01631 0.00727 80 2PZ -0.00235 0.04025 0.01707 0.00857 -0.00206 81 3S -0.03785 -0.01377 -0.01854 0.00372 0.00550 82 3PX 0.04900 -0.03961 -0.02867 0.00956 -0.00317 83 3PY 0.01123 -0.02916 -0.02494 0.00290 0.00371 84 3PZ 0.00154 0.02020 0.00218 -0.00179 -0.00098 85 4XX 0.00481 0.00001 -0.00412 0.00011 0.00020 86 4YY 0.00457 -0.00144 0.00423 0.00141 -0.00063 87 4ZZ -0.00701 0.00289 0.00176 -0.00230 0.00045 88 4XY 0.01121 -0.00590 -0.00273 0.00143 -0.00016 89 4XZ -0.00352 -0.00097 0.00156 0.00319 0.00000 90 4YZ -0.00321 0.00101 -0.00007 0.00201 0.00039 91 7 H 1S -0.05385 0.00344 0.01003 -0.00545 0.00526 92 2S -0.04189 0.00948 0.01167 -0.00073 0.00312 93 8 H 1S -0.04230 0.02905 0.00895 -0.00726 0.00563 94 2S -0.03140 0.03328 0.00782 -0.01525 0.00364 95 9 H 1S 0.10292 0.06450 -0.02790 -0.11604 -0.00172 96 2S 0.01543 0.04549 -0.02153 -0.08217 -0.00017 97 10 H 1S 0.11750 -0.02634 0.12528 0.01505 -0.00907 98 2S 0.02817 -0.01821 0.09242 0.01239 -0.00653 99 11 C 1S 0.01023 0.00487 0.00499 0.00369 -0.00080 100 2S -0.01698 -0.00772 -0.01196 -0.00803 0.00141 101 2PX 0.06345 0.01782 0.01896 0.02822 -0.00188 102 2PY -0.00671 0.01692 -0.00799 0.00452 -0.00306 103 2PZ 0.05562 0.01301 -0.01124 0.01364 -0.00239 104 3S -0.00962 -0.01820 -0.02798 -0.00979 0.00057 105 3PX 0.02633 0.00711 0.00678 0.01319 -0.00038 106 3PY -0.00987 0.01019 0.00213 0.00348 -0.00082 107 3PZ 0.02464 0.01202 -0.01119 0.00148 -0.00055 108 4XX 0.00289 0.00103 0.00011 0.00205 -0.00007 109 4YY -0.00240 -0.00122 -0.00036 -0.00206 0.00009 110 4ZZ 0.00034 0.00141 -0.00001 0.00024 -0.00001 111 4XY -0.00198 -0.00042 0.00059 -0.00031 0.00016 112 4XZ 0.00427 0.00179 0.00160 0.00247 0.00008 113 4YZ -0.00041 0.00083 -0.00101 0.00054 0.00024 114 12 H 1S 0.05024 0.01320 0.00502 0.02145 -0.00081 115 2S 0.04168 0.01667 0.01400 0.02508 -0.00085 116 13 H 1S -0.02581 -0.00332 0.00287 -0.00734 -0.00012 117 2S -0.01652 0.00116 0.00389 -0.01155 -0.00083 118 14 H 1S -0.01492 0.00083 -0.01872 -0.00765 -0.00056 119 2S -0.00757 0.00026 -0.00912 -0.00232 -0.00039 120 15 Br 1S -0.00070 -0.00039 0.00457 -0.00316 -0.00021 121 2S 0.00234 0.00027 -0.02111 0.01640 0.00090 122 3S 0.00015 0.00284 0.01294 -0.01354 -0.00040 123 4S 0.00113 0.00518 0.01914 -0.02117 -0.00052 124 5S -0.00746 -0.01656 0.00697 0.01029 -0.00082 125 6S -0.00318 0.00874 -0.00204 -0.00118 -0.00027 126 7PX 0.01676 0.00860 -0.00969 -0.00047 -0.00139 127 7PY -0.00736 -0.00744 0.01382 0.00587 0.00116 128 7PZ 0.00854 0.00136 -0.00347 0.00065 0.00026 129 8PX -0.01398 -0.01773 0.00410 0.01011 0.00192 130 8PY 0.01250 0.01899 -0.01991 -0.01899 -0.00267 131 8PZ -0.02762 -0.00789 0.00023 0.00378 -0.00014 132 9PX 0.01243 0.03042 0.00177 -0.02281 -0.00285 133 9PY -0.02014 -0.03418 0.02861 0.03593 0.00461 134 9PZ 0.05162 0.01643 0.00288 -0.00982 0.00005 135 10PX 0.01024 0.02135 0.00197 -0.01773 -0.00204 136 10PY -0.01198 -0.02688 0.02256 0.02964 0.00317 137 10PZ 0.03801 0.01483 -0.00006 -0.00649 0.00013 138 11XX -0.00273 -0.00126 -0.00569 0.00753 0.00048 139 11YY 0.00214 0.00022 -0.00945 0.00652 0.00026 140 11ZZ 0.00225 -0.00103 -0.00990 0.00819 0.00020 141 11XY -0.00103 -0.00073 -0.00258 0.00053 -0.00020 142 11XZ 0.00045 -0.00176 0.00152 -0.00020 0.00004 143 11YZ -0.00312 0.00111 -0.00145 -0.00082 -0.00002 144 12XX -0.00328 -0.00382 -0.00156 0.00301 0.00012 145 12YY -0.00311 -0.00511 0.00042 0.00406 0.00022 146 12ZZ 0.00417 -0.00303 -0.00161 0.00447 -0.00015 147 12XY 0.00323 0.00032 -0.00101 0.00048 -0.00040 148 12XZ 0.00019 0.00365 -0.00271 0.00004 -0.00002 149 12YZ -0.00094 -0.00302 0.00270 0.00010 -0.00004 150 16 H 1S 0.01745 0.01636 -0.00911 0.01909 0.00082 151 2S 0.01135 0.01668 -0.00978 0.02480 0.00106 152 17 H 1S 0.00140 -0.00272 -0.00014 0.00428 0.00056 153 2S 0.00082 0.00128 -0.00181 0.00388 0.00081 154 18 H 1S 0.01094 0.00789 0.00223 0.00451 -0.00098 155 2S 0.00979 0.00982 0.00241 0.00271 -0.00169 156 19 H 1S -0.00932 0.00707 0.00162 0.00912 0.00063 157 2S -0.01118 0.01039 0.00023 0.00252 0.00125 158 20 H 1S 0.03993 -0.02980 -0.01738 0.00147 0.00077 159 2S 0.03445 -0.03112 -0.02349 0.00221 0.00094 71 72 73 74 75 71 4YY 0.00200 72 4ZZ -0.00068 0.00102 73 4XY -0.00015 -0.00019 0.00069 74 4XZ 0.00005 -0.00036 0.00007 0.00165 75 4YZ -0.00007 0.00007 -0.00002 -0.00004 0.00024 76 6 C 1S -0.00102 0.00162 -0.00459 0.00107 0.00083 77 2S 0.00128 -0.00389 0.00856 -0.00188 -0.00150 78 2PX 0.00519 -0.00502 0.00703 -0.00294 -0.00282 79 2PY -0.00943 -0.00165 0.00190 -0.00401 0.00003 80 2PZ -0.00136 0.00317 -0.00321 -0.01087 -0.00502 81 3S 0.00019 -0.00279 0.00849 -0.00185 -0.00150 82 3PX 0.00263 -0.00209 0.00323 -0.00181 -0.00130 83 3PY -0.00459 -0.00044 0.00077 -0.00214 0.00018 84 3PZ -0.00154 0.00230 -0.00145 -0.00607 -0.00258 85 4XX -0.00057 0.00015 0.00005 -0.00003 0.00000 86 4YY 0.00082 -0.00024 -0.00023 -0.00011 -0.00008 87 4ZZ -0.00033 0.00021 -0.00014 0.00018 0.00021 88 4XY 0.00005 -0.00026 0.00019 0.00010 0.00004 89 4XZ 0.00041 -0.00036 0.00017 0.00112 0.00013 90 4YZ -0.00039 0.00005 -0.00007 0.00005 -0.00006 91 7 H 1S -0.00058 -0.00147 0.00235 0.00737 0.00296 92 2S -0.00090 -0.00041 0.00023 0.00677 0.00226 93 8 H 1S -0.00556 0.00242 -0.00082 -0.00633 -0.00152 94 2S -0.00535 0.00339 -0.00258 -0.00579 -0.00068 95 9 H 1S -0.00700 0.00920 -0.00349 -0.01300 0.00278 96 2S -0.00559 0.00697 -0.00222 -0.00978 0.00153 97 10 H 1S 0.01601 -0.00639 -0.00571 -0.00019 0.00055 98 2S 0.01274 -0.00491 -0.00400 0.00036 -0.00009 99 11 C 1S 0.00011 -0.00019 -0.00116 0.00025 -0.00055 100 2S -0.00051 0.00028 0.00228 -0.00053 0.00099 101 2PX 0.00101 -0.00183 -0.00418 0.00029 -0.00349 102 2PY 0.00077 0.00077 -0.00358 -0.00085 -0.00254 103 2PZ -0.00058 0.00143 -0.00313 -0.00063 -0.00025 104 3S -0.00037 -0.00026 0.00339 -0.00193 0.00059 105 3PX -0.00025 -0.00050 -0.00157 0.00048 -0.00150 106 3PY 0.00034 0.00045 -0.00187 0.00066 -0.00097 107 3PZ -0.00147 0.00138 -0.00169 -0.00050 0.00017 108 4XX -0.00006 0.00004 -0.00012 0.00025 -0.00001 109 4YY -0.00001 0.00010 0.00009 -0.00014 0.00004 110 4ZZ -0.00005 -0.00002 -0.00013 -0.00004 -0.00010 111 4XY -0.00010 0.00007 0.00021 0.00027 0.00009 112 4XZ -0.00006 -0.00011 -0.00012 0.00030 0.00001 113 4YZ -0.00022 0.00001 0.00006 0.00015 0.00016 114 12 H 1S -0.00010 -0.00058 -0.00210 0.00078 -0.00108 115 2S 0.00037 -0.00082 -0.00225 0.00213 -0.00086 116 13 H 1S 0.00089 -0.00039 0.00048 -0.00059 -0.00109 117 2S 0.00069 0.00045 -0.00040 -0.00123 -0.00100 118 14 H 1S -0.00044 0.00133 -0.00016 -0.00115 0.00054 119 2S -0.00000 0.00044 -0.00066 -0.00104 0.00011 120 15 Br 1S 0.00002 0.00020 0.00028 -0.00001 0.00007 121 2S 0.00011 -0.00110 -0.00125 0.00004 -0.00027 122 3S -0.00045 0.00099 0.00068 -0.00006 0.00005 123 4S -0.00081 0.00150 0.00098 -0.00001 -0.00001 124 5S 0.00222 -0.00112 0.00063 0.00055 0.00021 125 6S -0.00131 0.00108 0.00017 -0.00147 0.00111 126 7PX -0.00214 0.00035 0.00038 -0.00007 -0.00025 127 7PY 0.00143 -0.00096 0.00000 0.00029 0.00012 128 7PZ -0.00019 0.00087 -0.00002 0.00025 -0.00030 129 8PX 0.00308 -0.00354 -0.00092 0.00028 0.00014 130 8PY -0.00240 0.00403 0.00077 -0.00044 0.00049 131 8PZ 0.00089 -0.00137 -0.00073 -0.00040 0.00007 132 9PX -0.00484 0.00739 0.00156 -0.00055 -0.00004 133 9PY 0.00400 -0.00783 -0.00166 0.00067 -0.00119 134 9PZ -0.00182 0.00218 0.00159 0.00054 0.00017 135 10PX -0.00347 0.00548 0.00102 -0.00000 -0.00047 136 10PY 0.00321 -0.00614 -0.00104 0.00040 -0.00070 137 10PZ -0.00213 0.00210 0.00134 0.00058 0.00026 138 11XX 0.00050 -0.00044 -0.00048 0.00002 -0.00007 139 11YY 0.00008 -0.00059 -0.00047 -0.00001 -0.00007 140 11ZZ -0.00015 -0.00054 -0.00045 0.00010 -0.00010 141 11XY -0.00041 -0.00010 -0.00000 0.00002 -0.00004 142 11XZ 0.00034 -0.00016 -0.00011 -0.00002 -0.00005 143 11YZ -0.00016 0.00015 0.00004 0.00000 0.00006 144 12XX 0.00056 -0.00051 -0.00042 0.00027 -0.00025 145 12YY 0.00061 -0.00065 -0.00002 0.00029 -0.00014 146 12ZZ 0.00052 -0.00046 0.00014 0.00023 -0.00006 147 12XY -0.00010 0.00019 0.00043 -0.00002 0.00014 148 12XZ -0.00061 0.00040 0.00010 0.00006 0.00006 149 12YZ 0.00051 -0.00025 -0.00014 -0.00006 -0.00015 150 16 H 1S -0.00117 -0.00079 0.00063 0.00057 0.00069 151 2S -0.00130 -0.00121 0.00035 0.00201 0.00035 152 17 H 1S 0.00004 -0.00046 -0.00034 0.00022 0.00025 153 2S -0.00046 -0.00019 -0.00056 -0.00030 0.00022 154 18 H 1S 0.00082 0.00056 -0.00016 -0.00017 -0.00065 155 2S 0.00099 0.00102 -0.00013 -0.00059 -0.00109 156 19 H 1S -0.00025 -0.00007 -0.00140 -0.00062 0.00023 157 2S -0.00151 0.00066 -0.00164 -0.00145 0.00031 158 20 H 1S -0.00258 0.00047 0.00009 -0.00004 0.00042 159 2S -0.00275 0.00015 0.00062 -0.00008 0.00027 76 77 78 79 80 76 6 C 1S 2.05098 77 2S -0.05283 0.30245 78 2PX 0.00864 -0.01009 0.38389 79 2PY 0.00166 -0.00613 -0.01756 0.38201 80 2PZ 0.00045 -0.00402 0.00656 0.00807 0.41981 81 3S -0.18673 0.28357 -0.03447 -0.01401 0.01666 82 3PX -0.00134 -0.00250 0.16111 -0.01135 0.01631 83 3PY 0.00071 -0.00270 -0.02065 0.16226 0.00993 84 3PZ -0.00296 0.00130 0.00256 0.01302 0.20595 85 4XX -0.01675 -0.00297 0.00341 0.00808 -0.00100 86 4YY -0.01489 -0.00650 0.00792 -0.00821 0.00656 87 4ZZ -0.01835 0.00080 -0.01616 0.00292 -0.00713 88 4XY 0.00103 -0.00193 0.01140 0.00780 -0.00848 89 4XZ -0.00050 0.00126 -0.00040 -0.00872 -0.02057 90 4YZ -0.00095 0.00191 -0.00858 0.00840 0.00551 91 7 H 1S -0.05486 0.10708 -0.13696 -0.01015 -0.23217 92 2S -0.00889 0.02681 -0.10290 -0.00683 -0.17499 93 8 H 1S -0.05355 0.10001 -0.15474 0.10950 0.19014 94 2S -0.00552 0.01821 -0.12361 0.09261 0.15704 95 9 H 1S 0.00656 -0.01786 -0.02086 -0.00347 0.02698 96 2S 0.00651 -0.01459 -0.04061 0.00247 0.04978 97 10 H 1S 0.00828 -0.01835 -0.01105 -0.03495 0.00103 98 2S 0.00790 -0.01575 -0.01668 -0.05963 0.00308 99 11 C 1S 0.00137 -0.00326 -0.00792 -0.00467 0.00025 100 2S -0.00327 0.00686 0.01573 0.01277 0.00104 101 2PX 0.00341 -0.00915 -0.01674 -0.01065 -0.00022 102 2PY 0.00398 -0.00987 -0.02413 -0.01225 -0.00195 103 2PZ 0.00480 -0.00701 -0.02027 -0.01362 0.00213 104 3S -0.00486 0.01268 0.05210 0.01665 -0.00235 105 3PX 0.00112 -0.00406 -0.01019 0.00375 -0.00014 106 3PY 0.00235 -0.00623 -0.02254 -0.00996 -0.00235 107 3PZ 0.00274 -0.00510 -0.01931 -0.00264 -0.00134 108 4XX 0.00034 -0.00070 -0.00132 -0.00080 -0.00032 109 4YY -0.00023 0.00049 0.00103 0.00088 0.00054 110 4ZZ 0.00017 -0.00046 -0.00126 -0.00018 0.00045 111 4XY -0.00007 0.00019 0.00074 0.00007 -0.00036 112 4XZ 0.00036 -0.00068 -0.00187 -0.00140 -0.00019 113 4YZ 0.00008 -0.00000 -0.00098 -0.00003 0.00008 114 12 H 1S 0.00266 -0.00527 -0.01229 -0.00809 -0.00105 115 2S 0.00373 -0.00748 -0.02139 -0.01802 -0.00526 116 13 H 1S -0.00195 0.00146 0.00821 0.00515 -0.00023 117 2S -0.00038 -0.00072 -0.00080 -0.00089 0.00358 118 14 H 1S 0.00058 0.00016 -0.00360 0.00045 0.00153 119 2S 0.00036 -0.00010 -0.00520 0.00195 0.00589 120 15 Br 1S -0.00015 -0.00109 -0.00051 0.00003 0.00023 121 2S 0.00065 0.00540 0.00345 -0.00004 -0.00150 122 3S -0.00032 -0.00401 -0.00428 -0.00012 0.00181 123 4S -0.00034 -0.00575 -0.00694 -0.00088 0.00260 124 5S -0.00110 0.00393 0.01496 -0.00565 -0.00681 125 6S 0.00081 -0.00828 -0.01506 0.01945 0.00924 126 7PX 0.00069 0.00077 -0.00277 -0.00201 -0.00023 127 7PY -0.00065 0.00053 0.00346 0.00296 0.00015 128 7PZ 0.00001 -0.00077 0.00012 0.00070 0.00003 129 8PX -0.00085 0.00388 0.00811 0.00536 0.00016 130 8PY 0.00163 -0.00353 -0.01045 -0.00840 0.00035 131 8PZ -0.00018 0.00170 -0.00032 -0.00224 -0.00090 132 9PX 0.00132 -0.01013 -0.01638 -0.00910 0.00020 133 9PY -0.00293 0.00746 0.01987 0.01536 -0.00116 134 9PZ 0.00042 -0.00296 0.00040 0.00425 0.00235 135 10PX 0.00104 -0.00582 -0.00940 -0.01294 -0.00204 136 10PY -0.00207 0.00456 0.01658 0.01458 -0.00146 137 10PZ 0.00097 -0.00418 -0.00288 0.00766 0.00102 138 11XX -0.00014 0.00200 0.00287 -0.00016 -0.00058 139 11YY 0.00042 0.00254 0.00212 -0.00017 -0.00106 140 11ZZ 0.00049 0.00254 0.00092 0.00021 -0.00102 141 11XY 0.00017 0.00029 -0.00122 -0.00073 0.00007 142 11XZ -0.00006 0.00016 0.00013 -0.00020 -0.00011 143 11YZ 0.00003 -0.00025 -0.00032 0.00009 -0.00003 144 12XX 0.00033 0.00130 0.00072 -0.00196 -0.00254 145 12YY -0.00035 0.00306 0.00518 -0.00293 -0.00216 146 12ZZ -0.00030 0.00296 0.00664 -0.00334 -0.00193 147 12XY -0.00012 0.00031 0.00305 0.00117 -0.00037 148 12XZ 0.00011 -0.00059 0.00004 -0.00066 -0.00000 149 12YZ -0.00013 0.00027 0.00115 0.00043 -0.00034 150 16 H 1S -0.00122 0.00247 0.00235 0.00040 -0.00174 151 2S -0.00054 0.00076 0.00224 -0.00244 -0.00903 152 17 H 1S 0.00366 -0.00728 0.00050 0.00855 -0.01320 153 2S 0.00167 -0.00471 -0.01066 0.01888 0.00325 154 18 H 1S -0.00775 0.01640 0.00821 -0.03106 0.01863 155 2S -0.00828 0.01953 0.01418 -0.04293 0.03719 156 19 H 1S 0.00799 -0.01975 -0.01744 0.03208 0.00976 157 2S 0.00912 -0.01949 -0.03802 0.05501 0.02387 158 20 H 1S 0.00894 -0.01928 0.00903 0.02729 -0.00777 159 2S 0.00968 -0.01900 0.02140 0.04702 -0.01621 81 82 83 84 85 81 3S 0.29232 82 3PX -0.00781 0.07043 83 3PY -0.00662 -0.01060 0.07245 84 3PZ 0.01312 0.00807 0.00810 0.10317 85 4XX -0.00200 0.00100 0.00329 -0.00013 0.00058 86 4YY -0.00653 0.00353 -0.00363 0.00256 -0.00013 87 4ZZ 0.00289 -0.00690 0.00183 -0.00336 0.00009 88 4XY -0.00346 0.00434 0.00210 -0.00389 0.00028 89 4XZ 0.00048 -0.00083 -0.00400 -0.01056 -0.00015 90 4YZ 0.00261 -0.00355 0.00376 0.00289 0.00012 91 7 H 1S 0.10104 -0.06449 -0.00311 -0.11309 -0.00133 92 2S 0.02453 -0.04916 -0.00177 -0.08572 -0.00050 93 8 H 1S 0.11295 -0.05924 0.05540 0.09767 -0.00001 94 2S 0.02912 -0.04765 0.04737 0.08006 0.00064 95 9 H 1S -0.01828 -0.01079 0.00167 0.02221 0.00256 96 2S -0.00853 -0.01556 0.00667 0.03090 0.00098 97 10 H 1S -0.03270 -0.00465 -0.02230 -0.00681 -0.00373 98 2S -0.02216 -0.00533 -0.02859 -0.00505 -0.00406 99 11 C 1S -0.00459 -0.00442 -0.00278 0.00049 0.00008 100 2S 0.01054 0.00953 0.00733 -0.00066 -0.00007 101 2PX -0.01167 -0.01153 -0.00764 0.00416 0.00022 102 2PY -0.01334 -0.01477 -0.00720 0.00604 0.00064 103 2PZ -0.03925 -0.02332 -0.01087 -0.00036 0.00048 104 3S 0.01150 0.02364 0.00930 -0.00078 0.00033 105 3PX -0.00348 -0.00558 0.00013 0.00232 0.00026 106 3PY -0.00561 -0.01091 -0.00560 0.00084 0.00008 107 3PZ -0.02157 -0.01649 -0.00250 -0.00160 0.00056 108 4XX -0.00177 -0.00117 -0.00062 -0.00025 0.00005 109 4YY 0.00094 0.00082 0.00043 0.00024 -0.00003 110 4ZZ 0.00003 -0.00053 0.00003 0.00048 0.00004 111 4XY 0.00150 0.00091 0.00013 -0.00032 -0.00002 112 4XZ -0.00108 -0.00119 -0.00067 -0.00045 0.00002 113 4YZ -0.00069 -0.00079 0.00013 -0.00046 0.00006 114 12 H 1S -0.01642 -0.01178 -0.00592 -0.00074 0.00025 115 2S -0.01526 -0.01464 -0.01010 -0.00347 0.00004 116 13 H 1S 0.01799 0.01033 0.00383 0.00394 -0.00018 117 2S 0.01076 0.00417 0.00057 0.00571 -0.00023 118 14 H 1S -0.00991 -0.00558 -0.00018 0.00082 0.00032 119 2S -0.00764 -0.00521 0.00046 0.00293 0.00023 120 15 Br 1S 0.00678 0.00358 -0.00233 0.00148 0.00020 121 2S -0.03187 -0.01630 0.01072 -0.00737 -0.00098 122 3S 0.02064 0.00956 -0.00647 0.00555 0.00075 123 4S 0.03072 0.01376 -0.00962 0.00831 0.00113 124 5S 0.00689 0.00948 -0.00700 -0.00406 -0.00061 125 6S -0.00446 -0.00403 0.00965 0.00578 0.00070 126 7PX -0.01335 -0.00661 0.00322 0.00263 -0.00012 127 7PY 0.00868 0.00524 -0.00138 -0.00359 0.00008 128 7PZ 0.00132 0.00090 -0.00208 0.00302 -0.00001 129 8PX -0.00571 -0.00030 0.00266 -0.00991 -0.00009 130 8PY -0.00891 -0.00729 -0.00272 0.00506 0.00022 131 8PZ -0.00528 -0.00470 0.00483 -0.00458 -0.00028 132 9PX 0.02621 0.00718 -0.00919 0.01915 0.00050 133 9PY 0.01017 0.01042 0.00771 -0.00732 -0.00062 134 9PZ 0.00996 0.00937 -0.00814 0.00715 0.00063 135 10PX 0.02239 0.00646 -0.01067 0.01384 0.00027 136 10PY 0.00608 0.00861 0.00725 -0.00564 -0.00043 137 10PZ 0.00624 0.00623 -0.00399 0.00594 0.00069 138 11XX -0.00608 -0.00286 0.00293 -0.00278 -0.00046 139 11YY -0.01526 -0.00784 0.00491 -0.00349 -0.00041 140 11ZZ -0.01736 -0.00829 0.00477 -0.00336 -0.00041 141 11XY -0.00331 -0.00226 -0.00035 0.00010 -0.00002 142 11XZ 0.00062 0.00030 -0.00075 -0.00022 -0.00006 143 11YZ 0.00049 0.00017 0.00111 0.00057 0.00009 144 12XX -0.00553 -0.00270 0.00008 -0.00268 -0.00025 145 12YY -0.00057 0.00084 -0.00059 -0.00232 -0.00040 146 12ZZ -0.00161 0.00111 -0.00136 -0.00193 -0.00031 147 12XY 0.00079 0.00147 0.00062 0.00050 0.00006 148 12XZ 0.00012 -0.00005 0.00031 0.00050 0.00019 149 12YZ 0.00023 0.00099 -0.00027 -0.00039 -0.00015 150 16 H 1S 0.00259 -0.00184 0.00306 -0.00491 0.00067 151 2S -0.00153 -0.00388 0.00232 -0.00865 0.00097 152 17 H 1S -0.01731 0.00489 0.00024 -0.01079 -0.00015 153 2S -0.01496 -0.00205 0.00696 -0.00182 0.00016 154 18 H 1S 0.03694 0.00540 -0.02333 0.01078 -0.00047 155 2S 0.03623 0.00875 -0.02672 0.02089 -0.00081 156 19 H 1S -0.04029 -0.01215 0.02503 0.00103 0.00092 157 2S -0.02922 -0.01817 0.03039 0.01003 0.00133 158 20 H 1S -0.04078 0.00018 0.01168 -0.00345 -0.00098 159 2S -0.03143 0.00648 0.01708 -0.00580 0.00030 86 87 88 89 90 86 4YY 0.00120 87 4ZZ -0.00049 0.00106 88 4XY 0.00009 -0.00034 0.00110 89 4XZ -0.00022 0.00034 0.00018 0.00152 90 4YZ -0.00030 0.00022 -0.00030 -0.00045 0.00074 91 7 H 1S -0.00849 0.01011 -0.00031 0.01274 0.00017 92 2S -0.00593 0.00758 -0.00006 0.01016 -0.00044 93 8 H 1S -0.00440 0.00430 -0.00749 -0.01174 0.00919 94 2S -0.00237 0.00291 -0.00626 -0.01071 0.00769 95 9 H 1S -0.00158 0.00131 -0.00055 -0.00743 -0.00180 96 2S -0.00143 0.00162 -0.00266 -0.00678 0.00018 97 10 H 1S 0.00752 -0.00122 0.00192 0.00141 -0.00195 98 2S 0.00572 -0.00063 -0.00074 0.00195 -0.00153 99 11 C 1S 0.00003 0.00011 -0.00011 0.00041 0.00018 100 2S -0.00017 -0.00028 0.00030 -0.00100 -0.00030 101 2PX 0.00008 -0.00045 0.00023 0.00155 0.00063 102 2PY -0.00075 0.00040 -0.00039 0.00113 0.00080 103 2PZ -0.00000 0.00083 -0.00048 0.00053 0.00051 104 3S -0.00020 -0.00145 0.00152 -0.00086 -0.00133 105 3PX -0.00024 -0.00007 0.00019 0.00051 0.00063 106 3PY -0.00024 0.00054 -0.00053 0.00064 0.00070 107 3PZ -0.00063 0.00103 -0.00046 0.00007 0.00039 108 4XX 0.00000 0.00003 0.00002 0.00014 0.00006 109 4YY 0.00000 -0.00000 -0.00002 -0.00015 -0.00004 110 4ZZ -0.00005 0.00001 -0.00003 0.00000 0.00005 111 4XY -0.00000 -0.00002 0.00003 0.00002 -0.00002 112 4XZ 0.00002 0.00004 -0.00003 0.00015 0.00004 113 4YZ -0.00005 0.00008 -0.00005 -0.00000 0.00004 114 12 H 1S 0.00003 0.00008 0.00001 0.00103 0.00041 115 2S 0.00016 0.00038 -0.00034 0.00186 0.00045 116 13 H 1S -0.00014 -0.00060 0.00031 -0.00019 -0.00014 117 2S -0.00011 -0.00022 -0.00014 -0.00042 -0.00013 118 14 H 1S -0.00039 0.00047 -0.00034 -0.00049 0.00013 119 2S -0.00012 0.00028 -0.00041 -0.00052 0.00031 120 15 Br 1S -0.00035 -0.00024 -0.00026 0.00009 -0.00009 121 2S 0.00168 0.00112 0.00130 -0.00035 0.00040 122 3S -0.00117 -0.00067 -0.00099 0.00008 -0.00020 123 4S -0.00175 -0.00099 -0.00148 0.00011 -0.00030 124 5S 0.00044 -0.00052 0.00104 0.00107 -0.00087 125 6S -0.00066 0.00030 -0.00130 -0.00114 0.00157 126 7PX 0.00045 0.00078 0.00032 -0.00018 0.00019 127 7PY 0.00005 -0.00052 -0.00008 0.00010 -0.00009 128 7PZ -0.00013 -0.00007 -0.00017 0.00002 0.00014 129 8PX 0.00066 -0.00030 0.00026 -0.00004 -0.00014 130 8PY -0.00083 0.00082 -0.00004 -0.00015 0.00019 131 8PZ 0.00025 0.00017 0.00027 0.00024 -0.00029 132 9PX -0.00184 -0.00000 -0.00097 0.00020 0.00019 133 9PY 0.00179 -0.00131 0.00021 0.00026 -0.00031 134 9PZ -0.00042 -0.00029 -0.00044 -0.00059 0.00054 135 10PX -0.00137 -0.00008 -0.00042 0.00051 -0.00034 136 10PY 0.00144 -0.00108 0.00033 0.00029 -0.00020 137 10PZ -0.00059 -0.00012 -0.00043 -0.00049 0.00083 138 11XX 0.00053 0.00009 0.00053 -0.00008 -0.00000 139 11YY 0.00083 0.00058 0.00065 -0.00008 0.00018 140 11ZZ 0.00076 0.00065 0.00054 -0.00014 0.00025 141 11XY 0.00009 0.00024 -0.00002 -0.00007 -0.00001 142 11XZ 0.00008 -0.00002 0.00003 0.00001 -0.00008 143 11YZ -0.00008 -0.00003 0.00005 0.00001 0.00004 144 12XX 0.00036 0.00012 0.00034 0.00016 -0.00002 145 12YY 0.00042 -0.00001 0.00046 0.00021 -0.00029 146 12ZZ 0.00040 -0.00005 0.00059 0.00026 -0.00034 147 12XY -0.00003 -0.00013 0.00010 0.00010 -0.00002 148 12XZ -0.00024 0.00003 -0.00014 0.00008 0.00004 149 12YZ 0.00018 -0.00005 -0.00005 -0.00002 -0.00004 150 16 H 1S -0.00069 0.00035 -0.00040 0.00091 -0.00025 151 2S -0.00120 0.00058 -0.00062 0.00210 -0.00038 152 17 H 1S -0.00008 0.00082 -0.00003 0.00005 0.00100 153 2S 0.00003 0.00053 -0.00083 -0.00139 0.00237 154 18 H 1S 0.00083 -0.00195 0.00017 -0.00149 0.00092 155 2S 0.00130 -0.00243 -0.00027 -0.00196 0.00072 156 19 H 1S 0.00352 -0.00176 -0.00507 -0.00292 0.00550 157 2S 0.00075 -0.00020 -0.00412 -0.00412 0.00619 158 20 H 1S 0.00545 -0.00141 0.00663 -0.00181 -0.00252 159 2S 0.00252 -0.00122 0.00655 -0.00154 -0.00136 91 92 93 94 95 91 7 H 1S 0.21189 92 2S 0.14343 0.10824 93 8 H 1S -0.02073 -0.03482 0.21253 94 2S -0.04241 -0.03783 0.15604 0.13119 95 9 H 1S -0.02222 -0.02036 0.02635 0.03887 0.20838 96 2S -0.02495 -0.02173 0.04410 0.04922 0.13188 97 10 H 1S -0.00498 -0.00222 -0.01968 -0.01659 -0.01464 98 2S -0.00178 -0.00004 -0.01937 -0.01578 -0.03169 99 11 C 1S 0.00219 0.00331 0.00058 0.00054 -0.00034 100 2S -0.00546 -0.00763 0.00104 0.00086 0.00277 101 2PX 0.00595 0.01280 -0.00200 -0.00606 -0.01300 102 2PY 0.00883 0.01388 0.00197 0.00210 0.00182 103 2PZ 0.00458 0.00684 0.00230 0.00552 0.01248 104 3S -0.01354 -0.01386 -0.01226 -0.01262 0.00236 105 3PX 0.00334 0.00623 0.00265 0.00036 -0.00718 106 3PY 0.00785 0.00863 0.00317 0.00389 -0.00225 107 3PZ 0.00607 0.00623 0.00490 0.00683 0.01580 108 4XX 0.00064 0.00089 -0.00024 -0.00016 -0.00113 109 4YY -0.00075 -0.00100 0.00043 0.00054 0.00147 110 4ZZ 0.00015 0.00041 0.00053 0.00039 0.00042 111 4XY 0.00002 -0.00014 -0.00038 -0.00042 -0.00084 112 4XZ 0.00079 0.00097 -0.00016 -0.00026 -0.00122 113 4YZ 0.00032 0.00005 0.00047 0.00064 0.00038 114 12 H 1S 0.00501 0.00823 -0.00124 -0.00226 -0.00602 115 2S 0.01079 0.01356 -0.00352 -0.00421 -0.01334 116 13 H 1S -0.00235 -0.00113 -0.00108 -0.00326 -0.00444 117 2S -0.00220 -0.00077 0.00213 0.00067 0.00632 118 14 H 1S -0.00013 -0.00095 0.00354 0.00609 0.01203 119 2S -0.00185 -0.00186 0.00599 0.00717 0.00715 120 15 Br 1S -0.00022 0.00090 0.00009 0.00104 0.00193 121 2S 0.00107 -0.00422 -0.00119 -0.00560 -0.01093 122 3S -0.00074 0.00272 0.00224 0.00510 0.01072 123 4S -0.00087 0.00407 0.00348 0.00755 0.01660 124 5S 0.00093 0.00097 -0.01231 -0.01284 -0.01864 125 6S -0.00337 -0.00038 0.01602 0.02009 0.01315 126 7PX 0.00150 0.00245 0.00116 -0.00086 0.00435 127 7PY -0.00137 -0.00250 -0.00057 0.00011 -0.00528 128 7PZ -0.00030 0.00123 0.00059 0.00131 0.00122 129 8PX -0.00279 -0.00806 -0.00225 -0.00097 -0.01864 130 8PY 0.00303 0.00544 0.00220 0.00325 0.02011 131 8PZ 0.00126 -0.00166 -0.00254 -0.00593 -0.00536 132 9PX 0.00465 0.01525 0.00464 0.00436 0.03788 133 9PY -0.00522 -0.00932 -0.00453 -0.00771 -0.03970 134 9PZ -0.00268 0.00214 0.00533 0.01220 0.01135 135 10PX 0.00469 0.01232 -0.00069 -0.00233 0.02656 136 10PY -0.00438 -0.00672 -0.00416 -0.00644 -0.03226 137 10PZ -0.00114 0.00321 0.00622 0.01235 0.00970 138 11XX 0.00005 -0.00187 -0.00121 -0.00300 -0.00541 139 11YY 0.00061 -0.00176 -0.00117 -0.00311 -0.00584 140 11ZZ 0.00080 -0.00141 -0.00040 -0.00209 -0.00515 141 11XY 0.00036 0.00002 0.00037 0.00037 0.00058 142 11XZ -0.00003 -0.00037 -0.00034 -0.00037 -0.00098 143 11YZ 0.00019 0.00033 0.00006 -0.00022 0.00040 144 12XX 0.00132 -0.00027 -0.00220 -0.00282 -0.00541 145 12YY 0.00042 -0.00096 -0.00381 -0.00513 -0.00697 146 12ZZ 0.00007 -0.00062 -0.00452 -0.00566 -0.00632 147 12XY -0.00043 0.00026 -0.00101 -0.00128 -0.00090 148 12XZ 0.00033 0.00105 0.00001 0.00019 0.00274 149 12YZ -0.00036 -0.00054 -0.00039 -0.00001 -0.00201 150 16 H 1S 0.00458 0.00579 -0.00177 -0.00388 -0.00489 151 2S 0.01032 0.01241 -0.00704 -0.00909 -0.01481 152 17 H 1S 0.00350 0.00345 -0.00242 0.01224 -0.00257 153 2S -0.00258 -0.00331 0.01461 0.02589 0.00061 154 18 H 1S -0.01088 -0.01774 0.00386 -0.00164 0.00073 155 2S -0.02104 -0.02408 0.00773 0.00093 0.00241 156 19 H 1S -0.01409 -0.01408 0.02929 0.05057 0.00058 157 2S -0.01421 -0.01354 0.04736 0.06189 0.00958 158 20 H 1S -0.01330 -0.01190 -0.01485 -0.01514 0.00165 159 2S -0.01149 -0.00961 -0.01605 -0.01512 -0.00031 96 97 98 99 100 96 2S 0.09698 97 10 H 1S -0.03117 0.20984 98 2S -0.02745 0.13876 0.10563 99 11 C 1S -0.00275 0.00604 0.00373 2.05103 100 2S 0.00589 -0.01509 -0.00895 -0.05294 0.29991 101 2PX -0.01948 0.02277 0.01247 -0.00662 0.01097 102 2PY 0.00101 0.00751 0.02221 -0.00771 0.01000 103 2PZ 0.00471 0.00693 0.00662 -0.00161 0.00096 104 3S 0.00435 -0.02592 -0.01576 -0.18787 0.29290 105 3PX -0.00872 0.00500 -0.00008 0.00001 0.00488 106 3PY -0.00162 0.00618 0.01228 -0.00058 0.00386 107 3PZ 0.00950 -0.00520 -0.00311 -0.00025 0.00113 108 4XX -0.00127 0.00075 0.00017 -0.01867 -0.00021 109 4YY 0.00154 -0.00085 -0.00043 -0.01697 -0.00352 110 4ZZ 0.00009 -0.00020 0.00005 -0.01911 0.00073 111 4XY -0.00047 -0.00074 -0.00130 0.00139 -0.00264 112 4XZ -0.00177 0.00123 -0.00022 0.00025 -0.00041 113 4YZ 0.00014 -0.00158 -0.00136 0.00110 -0.00221 114 12 H 1S -0.01110 0.01003 0.00308 -0.05573 0.10675 115 2S -0.01702 0.01797 0.00860 -0.00738 0.02272 116 13 H 1S -0.00061 -0.00031 0.00491 -0.05539 0.10651 117 2S 0.00725 0.00291 0.00646 -0.00706 0.02349 118 14 H 1S 0.01235 -0.00943 0.00316 -0.05232 0.09909 119 2S 0.00760 -0.00189 0.00567 -0.00317 0.01563 120 15 Br 1S -0.00403 -0.00108 -0.00209 -0.00009 0.00163 121 2S 0.01869 0.00621 0.01078 0.00084 -0.00851 122 3S -0.01142 -0.00622 -0.00885 -0.00132 0.00712 123 4S -0.01773 -0.00970 -0.01341 -0.00250 0.01134 124 5S -0.01037 0.01077 0.00859 0.00289 -0.00667 125 6S 0.01549 -0.00665 -0.00822 0.00107 0.00230 126 7PX 0.00669 -0.00398 -0.00350 0.00069 -0.00265 127 7PY -0.00591 0.00398 0.00235 0.00270 -0.00295 128 7PZ 0.00095 -0.00199 -0.00409 0.00020 0.00150 129 8PX -0.01726 0.01373 0.01896 -0.00263 0.00695 130 8PY 0.01518 -0.01434 -0.01496 -0.00707 0.01396 131 8PZ 0.00560 0.00682 0.01604 -0.00004 -0.00203 132 9PX 0.03149 -0.02686 -0.03908 0.00525 -0.01250 133 9PY -0.02741 0.02808 0.03134 0.01279 -0.02855 134 9PZ -0.01319 -0.01329 -0.03113 -0.00012 0.00254 135 10PX 0.02021 -0.02041 -0.02913 0.00460 -0.01132 136 10PY -0.02237 0.02377 0.02435 0.01025 -0.02121 137 10PZ -0.00783 -0.01473 -0.02826 -0.00068 0.00324 138 11XX 0.00751 0.00329 0.00397 0.00008 -0.00313 139 11YY 0.00635 0.00360 0.00545 0.00122 -0.00464 140 11ZZ 0.00797 0.00246 0.00520 0.00030 -0.00379 141 11XY 0.00207 -0.00044 0.00128 0.00047 -0.00113 142 11XZ -0.00171 0.00162 0.00131 0.00016 -0.00029 143 11YZ 0.00077 -0.00103 -0.00072 0.00002 0.00037 144 12XX -0.00082 0.00376 0.00558 0.00084 -0.00341 145 12YY -0.00145 0.00399 0.00455 -0.00025 -0.00113 146 12ZZ -0.00268 0.00360 0.00281 0.00021 -0.00255 147 12XY -0.00061 -0.00053 -0.00203 -0.00162 0.00329 148 12XZ 0.00262 -0.00424 -0.00361 -0.00024 0.00038 149 12YZ -0.00142 0.00354 0.00334 0.00046 -0.00103 150 16 H 1S -0.00457 -0.00747 -0.00789 0.00546 -0.01247 151 2S -0.01333 -0.00991 -0.00766 0.00239 -0.00574 152 17 H 1S -0.00259 0.00059 0.00092 0.00074 -0.00016 153 2S 0.00183 -0.00105 -0.00020 0.00008 0.00091 154 18 H 1S 0.00212 0.00293 0.00622 0.00219 -0.00471 155 2S 0.00401 0.00315 0.00658 0.00266 -0.00592 156 19 H 1S 0.01043 0.00184 0.00468 0.00100 -0.00110 157 2S 0.01785 -0.00244 -0.00031 0.00004 0.00123 158 20 H 1S -0.00196 -0.00997 -0.01960 -0.00183 0.00442 159 2S -0.00342 -0.01623 -0.02262 -0.00242 0.00591 101 102 103 104 105 101 2PX 0.40867 102 2PY -0.02175 0.38417 103 2PZ -0.00163 -0.01815 0.42000 104 3S 0.02836 0.02732 0.00309 0.31158 105 3PX 0.18590 -0.03122 -0.00840 0.01033 0.08702 106 3PY -0.02604 0.16356 -0.01986 0.00429 -0.02047 107 3PZ -0.00493 -0.01512 0.20909 0.00153 -0.00600 108 4XX 0.00094 -0.00078 0.01337 0.00105 0.00027 109 4YY -0.00746 -0.00460 -0.00369 -0.00345 -0.00303 110 4ZZ 0.00861 0.00994 -0.00834 0.00286 0.00341 111 4XY -0.00273 -0.01281 -0.01410 -0.00380 -0.00003 112 4XZ 0.01507 -0.01480 0.00621 -0.00067 0.00748 113 4YZ -0.01374 -0.00364 0.01016 -0.00327 -0.00633 114 12 H 1S 0.21342 -0.06068 0.15284 0.11362 0.09685 115 2S 0.15180 -0.04010 0.10846 0.02461 0.06885 116 13 H 1S 0.07301 0.13013 -0.22188 0.11421 0.03066 117 2S 0.05225 0.09109 -0.15176 0.02808 0.02214 118 14 H 1S -0.16050 0.16065 0.13507 0.09947 -0.08467 119 2S -0.11597 0.11644 0.09914 0.01359 -0.06138 120 15 Br 1S 0.00134 -0.00125 -0.00130 -0.00207 -0.00120 121 2S -0.00852 0.00767 0.00750 0.00847 0.00475 122 3S 0.00982 -0.00838 -0.00743 -0.00316 -0.00127 123 4S 0.01567 -0.01459 -0.01339 -0.00334 -0.00151 124 5S -0.01568 0.01566 0.00377 -0.01043 -0.00806 125 6S -0.00573 0.00043 0.02403 -0.00111 -0.00126 126 7PX 0.00210 0.00140 -0.00313 -0.00190 0.00506 127 7PY -0.00455 0.00815 0.00567 -0.01942 -0.00888 128 7PZ -0.00251 0.00012 -0.00040 -0.01015 0.00250 129 8PX -0.00665 -0.00316 0.00990 0.01534 -0.01308 130 8PY 0.01599 -0.02796 -0.01947 0.03934 0.01425 131 8PZ 0.00802 -0.00103 0.00079 0.00705 -0.00025 132 9PX 0.01234 0.00532 -0.01835 -0.03222 0.02301 133 9PY -0.03184 0.05524 0.03748 -0.06557 -0.02205 134 9PZ -0.01602 0.00309 -0.00153 -0.00427 -0.00274 135 10PX 0.01692 0.00900 -0.02128 -0.02654 0.02041 136 10PY -0.03130 0.04934 0.03781 -0.04703 -0.02055 137 10PZ -0.01175 -0.00232 0.00247 -0.00269 -0.00027 138 11XX -0.00484 0.00098 0.00269 0.00296 0.00280 139 11YY -0.00558 0.00788 0.00526 0.00312 -0.00089 140 11ZZ -0.00358 0.00276 0.00286 0.00262 0.00233 141 11XY 0.00025 0.00125 -0.00089 -0.00262 -0.00012 142 11XZ -0.00078 0.00153 -0.00039 -0.00165 -0.00008 143 11YZ -0.00087 0.00032 -0.00019 -0.00001 -0.00054 144 12XX -0.00452 0.01032 0.00226 0.00009 -0.00237 145 12YY -0.00139 -0.00521 -0.00591 -0.00145 0.00078 146 12ZZ -0.00607 0.00560 -0.00047 -0.00003 -0.00215 147 12XY 0.00199 -0.00639 -0.00014 0.00620 0.00181 148 12XZ 0.00362 -0.00299 0.00049 0.00025 0.00250 149 12YZ 0.00126 0.00057 0.00047 -0.00332 0.00044 150 16 H 1S 0.00732 0.02091 -0.00607 -0.01923 -0.00020 151 2S 0.01945 0.02055 0.01127 -0.00704 0.00524 152 17 H 1S 0.00089 0.00369 0.00162 -0.00859 0.00127 153 2S -0.00113 0.00326 0.00242 -0.00565 -0.00003 154 18 H 1S 0.00514 0.01015 0.00106 -0.01680 0.00320 155 2S 0.00959 0.01414 -0.00267 -0.01406 0.00509 156 19 H 1S 0.00105 0.00214 0.00019 -0.01183 0.00289 157 2S 0.00204 -0.00264 -0.00064 -0.00874 0.00363 158 20 H 1S -0.00071 -0.00378 -0.00140 0.00809 0.00175 159 2S -0.00092 -0.00526 -0.00212 0.01291 0.00149 106 107 108 109 110 106 3PY 0.07432 107 3PZ -0.01166 0.10736 108 4XX -0.00070 0.00663 0.00070 109 4YY -0.00121 -0.00164 -0.00005 0.00060 110 4ZZ 0.00402 -0.00428 -0.00007 -0.00009 0.00081 111 4XY -0.00464 -0.00658 -0.00038 0.00038 -0.00017 112 4XZ -0.00688 0.00323 0.00032 -0.00024 -0.00014 113 4YZ -0.00107 0.00530 0.00031 0.00018 -0.00055 114 12 H 1S -0.03870 0.07486 0.00593 -0.00584 0.00082 115 2S -0.02523 0.05186 0.00440 -0.00417 0.00045 116 13 H 1S 0.05823 -0.11283 -0.00681 -0.00157 0.00944 117 2S 0.04054 -0.07617 -0.00497 -0.00049 0.00622 118 14 H 1S 0.07072 0.06623 0.00388 -0.00098 -0.00146 119 2S 0.05132 0.04702 0.00245 -0.00017 -0.00132 120 15 Br 1S 0.00446 0.00333 0.00019 -0.00058 0.00011 121 2S -0.02072 -0.01532 -0.00075 0.00264 -0.00056 122 3S 0.01292 0.00928 0.00025 -0.00148 0.00050 123 4S 0.01896 0.01289 0.00017 -0.00205 0.00076 124 5S 0.00686 0.00068 0.00084 -0.00054 -0.00018 125 6S -0.00427 0.01491 0.00167 -0.00199 -0.00024 126 7PX -0.00324 -0.00692 -0.00048 -0.00052 -0.00043 127 7PY 0.01450 0.00246 0.00092 0.00045 0.00116 128 7PZ 0.00519 0.00069 0.00043 0.00033 0.00020 129 8PX 0.00603 0.01837 -0.00007 0.00058 0.00038 130 8PY -0.02205 -0.00195 0.00065 -0.00172 -0.00051 131 8PZ -0.00664 0.00969 -0.00037 -0.00040 0.00011 132 9PX -0.00941 -0.03268 0.00057 -0.00071 -0.00040 133 9PY 0.03273 0.00150 -0.00223 0.00333 0.00002 134 9PZ 0.00901 -0.02240 0.00039 0.00058 -0.00041 135 10PX -0.00332 -0.03018 0.00002 -0.00009 0.00001 136 10PY 0.02598 0.00483 -0.00119 0.00187 -0.00002 137 10PZ 0.00353 -0.01539 0.00066 0.00007 -0.00046 138 11XX -0.01028 -0.00788 -0.00042 0.00085 -0.00044 139 11YY -0.00551 -0.00426 0.00007 0.00132 0.00016 140 11ZZ -0.00912 -0.00610 -0.00039 0.00086 -0.00052 141 11XY 0.00121 0.00033 -0.00010 0.00009 -0.00017 142 11XZ 0.00118 -0.00094 -0.00013 0.00004 -0.00004 143 11YZ 0.00064 0.00235 0.00017 0.00005 0.00015 144 12XX 0.00273 -0.00068 -0.00012 0.00048 0.00004 145 12YY -0.00407 -0.00607 -0.00045 0.00076 -0.00020 146 12ZZ -0.00018 -0.00362 -0.00011 0.00035 -0.00009 147 12XY -0.00492 -0.00039 0.00027 -0.00050 -0.00011 148 12XZ -0.00256 0.00083 0.00015 -0.00027 0.00001 149 12YZ 0.00148 -0.00050 -0.00018 0.00038 -0.00006 150 16 H 1S 0.00726 0.00349 -0.00023 -0.00074 0.00125 151 2S 0.00617 0.01133 0.00070 -0.00163 0.00121 152 17 H 1S 0.00730 0.00198 -0.00009 0.00031 0.00022 153 2S 0.00693 0.00375 -0.00001 0.00031 0.00021 154 18 H 1S 0.01087 -0.00091 -0.00017 0.00035 -0.00005 155 2S 0.01060 -0.00349 -0.00017 0.00034 0.00017 156 19 H 1S 0.00432 0.00007 0.00001 0.00010 0.00019 157 2S 0.00244 0.00209 -0.00004 0.00023 0.00021 158 20 H 1S -0.00187 0.00001 0.00017 -0.00021 -0.00011 159 2S -0.00388 -0.00050 0.00010 -0.00018 -0.00011 111 112 113 114 115 111 4XY 0.00112 112 4XZ 0.00020 0.00127 113 4YZ -0.00016 -0.00011 0.00096 114 12 H 1S -0.00573 0.01193 -0.00338 0.20906 115 2S -0.00369 0.00895 -0.00177 0.13148 0.09406 116 13 H 1S 0.00200 -0.00555 -0.01019 -0.02258 -0.03454 117 2S 0.00190 -0.00407 -0.00732 -0.03282 -0.02843 118 14 H 1S -0.01006 -0.00978 0.00671 -0.01842 -0.03003 119 2S -0.00735 -0.00702 0.00562 -0.03254 -0.02466 120 15 Br 1S 0.00023 0.00006 -0.00016 0.00129 -0.00193 121 2S -0.00121 -0.00043 0.00087 -0.00702 0.00894 122 3S 0.00106 0.00057 -0.00076 0.00644 -0.00539 123 4S 0.00179 0.00097 -0.00121 0.00955 -0.00856 124 5S -0.00082 -0.00134 0.00045 -0.00967 -0.00452 125 6S -0.00089 0.00006 0.00048 0.00857 0.00561 126 7PX 0.00000 -0.00010 -0.00056 -0.00075 0.00087 127 7PY -0.00125 -0.00076 0.00164 -0.00206 0.00062 128 7PZ -0.00030 -0.00023 -0.00007 0.00044 -0.00130 129 8PX -0.00069 0.00058 0.00181 0.00186 -0.00575 130 8PY 0.00429 0.00168 -0.00451 0.01110 0.00103 131 8PZ 0.00067 -0.00017 -0.00035 0.00090 -0.00396 132 9PX 0.00153 -0.00115 -0.00332 -0.00340 0.01179 133 9PY -0.00819 -0.00306 0.00818 -0.02323 -0.00333 134 9PZ -0.00120 0.00052 0.00088 -0.00332 0.00986 135 10PX 0.00110 -0.00091 -0.00276 -0.00310 0.00934 136 10PY -0.00689 -0.00261 0.00660 -0.01777 -0.00193 137 10PZ -0.00077 0.00064 0.00074 0.00048 0.00962 138 11XX -0.00038 -0.00009 0.00032 -0.00325 0.00372 139 11YY -0.00085 -0.00051 0.00055 -0.00379 0.00336 140 11ZZ -0.00041 -0.00014 0.00034 -0.00317 0.00327 141 11XY -0.00002 -0.00011 0.00001 -0.00100 -0.00084 142 11XZ -0.00011 -0.00009 0.00003 -0.00097 -0.00052 143 11YZ -0.00009 -0.00008 -0.00000 0.00009 -0.00122 144 12XX -0.00049 -0.00050 0.00031 -0.00451 -0.00177 145 12YY 0.00016 -0.00006 0.00018 -0.00325 -0.00055 146 12ZZ -0.00027 -0.00036 0.00012 -0.00465 -0.00061 147 12XY 0.00036 0.00035 -0.00039 0.00355 0.00215 148 12XZ 0.00024 0.00025 -0.00019 0.00275 0.00194 149 12YZ -0.00016 -0.00012 -0.00003 -0.00020 0.00001 150 16 H 1S -0.00035 0.00015 -0.00070 -0.00187 0.00509 151 2S -0.00108 0.00113 -0.00006 0.01336 0.01480 152 17 H 1S -0.00051 0.00001 0.00033 0.00015 -0.00017 153 2S -0.00031 0.00003 0.00024 -0.00005 -0.00115 154 18 H 1S 0.00018 -0.00063 -0.00089 -0.00216 -0.00098 155 2S 0.00038 -0.00072 -0.00150 -0.00195 -0.00066 156 19 H 1S -0.00021 -0.00008 -0.00000 -0.00019 0.00048 157 2S 0.00013 0.00010 -0.00013 0.00101 -0.00058 158 20 H 1S 0.00013 -0.00020 0.00005 0.00008 -0.00409 159 2S 0.00014 -0.00024 0.00009 0.00024 -0.00486 116 117 118 119 120 116 13 H 1S 0.20698 117 2S 0.12726 0.08855 118 14 H 1S -0.01474 -0.02743 0.20549 119 2S -0.03165 -0.02572 0.13183 0.09698 120 15 Br 1S 0.00124 0.00034 -0.00122 -0.00353 2.39676 121 2S -0.00670 -0.00196 0.00737 0.01823 -1.27379 122 3S 0.00596 0.00193 -0.00791 -0.01488 0.48532 123 4S 0.00983 0.00310 -0.01340 -0.02364 0.74905 124 5S -0.00195 0.00007 0.01063 0.00895 0.15829 125 6S -0.01232 -0.00537 0.00895 0.00546 0.15438 126 7PX 0.00243 0.00260 -0.00277 0.00088 -0.00022 127 7PY -0.00457 -0.00500 0.00996 0.01220 0.00016 128 7PZ -0.00043 -0.00254 0.00135 0.00070 0.00039 129 8PX -0.00807 -0.00963 0.00884 -0.00137 0.00166 130 8PY 0.01636 0.01690 -0.03209 -0.04743 -0.00101 131 8PZ 0.00221 0.01173 -0.00420 -0.00350 -0.00163 132 9PX 0.01492 0.01837 -0.01648 0.00202 -0.00095 133 9PY -0.03117 -0.03159 0.06128 0.09264 0.00076 134 9PZ -0.00427 -0.02306 0.00844 0.00758 0.00203 135 10PX 0.01711 0.01672 -0.01541 0.00066 -0.00908 136 10PY -0.02779 -0.02751 0.05513 0.07664 0.00472 137 10PZ -0.00608 -0.01920 0.00552 0.00527 0.00587 138 11XX -0.00333 -0.00171 0.00250 0.00801 -0.38937 139 11YY -0.00317 -0.00050 0.00603 0.00835 -0.38929 140 11ZZ -0.00289 -0.00072 0.00274 0.00801 -0.38928 141 11XY 0.00048 0.00058 0.00005 0.00115 0.00001 142 11XZ 0.00035 -0.00022 0.00081 0.00124 0.00001 143 11YZ -0.00006 0.00087 0.00041 -0.00099 -0.00005 144 12XX -0.00017 0.00003 0.00600 0.00584 -0.11054 145 12YY 0.00053 0.00036 -0.00285 0.00109 -0.11071 146 12ZZ -0.00009 -0.00040 0.00355 0.00408 -0.11049 147 12XY 0.00003 -0.00018 -0.00361 -0.00476 0.00069 148 12XZ -0.00011 0.00110 -0.00281 -0.00216 0.00064 149 12YZ -0.00000 0.00002 0.00024 0.00139 -0.00003 150 16 H 1S 0.00652 0.01083 -0.00163 0.00059 0.00163 151 2S 0.00042 0.00299 0.00196 0.00167 -0.00014 152 17 H 1S -0.00063 -0.00288 0.00242 0.00316 -0.00123 153 2S -0.00072 -0.00232 0.00292 0.00137 -0.00268 154 18 H 1S 0.00484 0.00916 0.00013 0.00018 0.00152 155 2S 0.00919 0.01273 -0.00234 -0.00217 -0.00208 156 19 H 1S 0.00021 0.00031 0.00045 0.00290 0.00113 157 2S 0.00053 0.00137 -0.00190 -0.00084 -0.00575 158 20 H 1S 0.00044 -0.00221 -0.00025 -0.00208 -0.00059 159 2S 0.00075 -0.00250 -0.00035 -0.00225 -0.00182 121 122 123 124 125 121 2S 4.74429 122 3S -2.57308 1.99673 123 4S -3.79615 2.98538 4.49813 124 5S -0.60003 0.11688 -0.01094 1.05104 125 6S -0.63367 0.23658 0.23056 0.69069 0.52872 126 7PX 0.00678 -0.01443 -0.01445 0.01678 -0.02426 127 7PY -0.00392 0.00810 0.00840 -0.01025 0.01515 128 7PZ -0.00501 0.00899 0.01021 -0.00871 -0.00041 129 8PX -0.01333 0.01981 0.03011 -0.02986 -0.03547 130 8PY 0.00798 -0.01159 -0.01812 0.02043 0.01365 131 8PZ 0.01208 -0.01675 -0.02545 0.01835 0.04592 132 9PX 0.01275 -0.02361 -0.04808 0.04411 0.10576 133 9PY -0.00848 0.01450 0.02984 -0.03238 -0.04750 134 9PZ -0.01651 0.02387 0.04349 -0.02921 -0.10065 135 10PX 0.04671 -0.03762 -0.06209 0.01771 0.04507 136 10PY -0.02421 0.01932 0.03247 -0.01232 -0.01734 137 10PZ -0.03137 0.02747 0.04450 -0.01236 -0.05212 138 11XX 1.80007 -1.11735 -1.65701 -0.18184 -0.20750 139 11YY 1.79973 -1.11705 -1.65659 -0.17747 -0.22119 140 11ZZ 1.79967 -1.11712 -1.65623 -0.17805 -0.21849 141 11XY -0.00027 0.00097 -0.00020 0.00672 -0.01780 142 11XZ -0.00027 0.00110 -0.00044 0.00851 -0.02313 143 11YZ 0.00032 -0.00050 -0.00033 -0.00371 0.01134 144 12XX 0.52298 -0.34301 -0.51141 -0.03326 -0.06263 145 12YY 0.52325 -0.34216 -0.50950 -0.03794 -0.05978 146 12ZZ 0.52247 -0.34209 -0.50973 -0.03537 -0.06232 147 12XY -0.00484 0.00613 0.01092 -0.01141 0.00028 148 12XZ -0.00499 0.00692 0.01256 -0.01504 0.00278 149 12YZ 0.00076 -0.00166 -0.00318 0.00512 -0.00241 150 16 H 1S -0.00973 0.01014 0.01769 -0.01870 -0.00057 151 2S 0.00004 0.00112 0.00223 -0.00930 0.01081 152 17 H 1S 0.00781 -0.00894 -0.01540 0.01114 0.01950 153 2S 0.01427 -0.01236 -0.02020 0.00700 0.01556 154 18 H 1S -0.00850 0.00803 0.01305 -0.00655 -0.00974 155 2S 0.00947 -0.00545 -0.00810 -0.00079 -0.00738 156 19 H 1S -0.00608 0.00551 0.00786 -0.01863 0.03675 157 2S 0.02732 -0.01811 -0.02813 -0.01302 0.03157 158 20 H 1S 0.00335 -0.00328 -0.00482 0.00910 -0.01265 159 2S 0.00906 -0.00685 -0.01001 0.00706 -0.01190 126 127 128 129 130 126 7PX 2.30197 127 7PY 0.00324 2.30361 128 7PZ 0.00422 -0.00129 2.30303 129 8PX -0.85661 -0.00980 -0.01279 2.44444 130 8PY -0.00980 -0.86139 0.00391 0.02941 2.45803 131 8PZ -0.01278 0.00391 -0.85952 0.03849 -0.01173 132 9PX 0.05163 0.01904 0.02477 -0.29742 -0.05472 133 9PY 0.01912 0.06184 -0.00770 -0.05458 -0.32278 134 9PZ 0.02474 -0.00768 0.05858 -0.07137 0.02190 135 10PX 0.11178 0.01407 0.02431 -0.27719 -0.04942 136 10PY 0.01427 0.11681 -0.00474 -0.05076 -0.30086 137 10PZ 0.02242 -0.00324 0.10871 -0.07318 0.01533 138 11XX 0.01154 -0.00535 -0.00554 -0.01230 0.00419 139 11YY 0.00932 -0.00680 -0.00451 -0.00589 0.00851 140 11ZZ 0.00989 -0.00488 -0.00689 -0.00789 0.00268 141 11XY -0.00134 0.00175 0.00023 0.00377 -0.00512 142 11XZ -0.00183 0.00022 0.00228 0.00545 -0.00049 143 11YZ 0.00034 -0.00079 -0.00090 -0.00100 0.00220 144 12XX 0.00712 -0.00817 -0.00726 0.01331 0.00559 145 12YY 0.01487 -0.00321 -0.00691 -0.01005 -0.00993 146 12ZZ 0.01462 -0.00844 -0.00115 -0.00698 0.00766 147 12XY 0.00420 -0.00534 -0.00041 -0.01154 0.01608 148 12XZ 0.00420 -0.00097 -0.00514 -0.01361 0.00142 149 12YZ -0.00036 0.00335 0.00297 0.00123 -0.00929 150 16 H 1S -0.00283 0.00191 -0.00814 0.00637 -0.00413 151 2S -0.00744 -0.00102 -0.01341 0.01507 -0.00008 152 17 H 1S -0.00784 -0.00118 0.00749 0.02455 0.00418 153 2S -0.00900 -0.00508 0.00622 0.03481 0.01838 154 18 H 1S 0.00341 -0.00031 -0.00334 -0.01408 -0.00060 155 2S 0.00658 -0.00210 -0.00286 -0.02078 0.00847 156 19 H 1S -0.00035 0.00072 0.00233 -0.00277 -0.00256 157 2S 0.00203 -0.00068 0.00276 0.00698 0.01089 158 20 H 1S -0.00040 0.00024 -0.00129 0.00338 -0.00014 159 2S 0.00193 0.00043 -0.00357 0.00451 0.00045 131 132 133 134 135 131 8PZ 2.45189 132 9PX -0.07165 0.65371 133 9PY 0.02188 0.09874 0.69775 134 9PZ -0.31121 0.12956 -0.03955 0.67549 135 10PX -0.07748 0.47942 0.09401 0.14459 0.36431 136 10PY 0.01852 0.09702 0.52625 -0.03594 0.08408 137 10PZ -0.27947 0.13771 -0.03061 0.48779 0.13316 138 11XX 0.00729 0.01560 -0.00391 -0.01003 0.02265 139 11YY 0.00380 0.00358 -0.01200 -0.00328 0.01912 140 11ZZ 0.01120 0.00717 -0.00083 -0.01683 0.02046 141 11XY -0.00056 -0.00737 0.00985 0.00123 0.00015 142 11XZ -0.00685 -0.01047 0.00111 0.01303 -0.00028 143 11YZ 0.00262 0.00202 -0.00408 -0.00491 -0.00156 144 12XX 0.00437 -0.03720 -0.00305 -0.00124 -0.02019 145 12YY 0.00739 0.00526 0.02545 -0.00818 0.01000 146 12ZZ -0.01239 -0.00114 -0.00730 0.02856 0.00663 147 12XY 0.00036 0.02063 -0.02925 -0.00040 0.01295 148 12XZ 0.01673 0.02506 -0.00205 -0.03085 0.01436 149 12YZ -0.00873 -0.00226 0.01657 0.01582 0.00060 150 16 H 1S 0.02776 -0.01018 0.00633 -0.05552 -0.01564 151 2S 0.03956 -0.02496 0.00124 -0.07323 -0.02862 152 17 H 1S -0.02289 -0.04706 -0.00813 0.04392 -0.04615 153 2S -0.02300 -0.06811 -0.03515 0.04545 -0.06048 154 18 H 1S 0.01267 0.02753 0.00221 -0.02473 0.02525 155 2S 0.00643 0.03828 -0.01631 -0.01095 0.03264 156 19 H 1S -0.00868 0.00839 0.00527 0.01734 -0.00603 157 2S -0.00338 -0.01698 -0.02342 0.00509 -0.02458 158 20 H 1S 0.00351 -0.00777 0.00002 -0.00636 -0.00188 159 2S 0.00730 -0.01293 -0.00140 -0.01221 -0.00592 136 137 138 139 140 136 10PY 0.40345 137 10PZ -0.02451 0.36068 138 11XX -0.00908 -0.01335 2.69964 139 11YY -0.01408 -0.01235 -0.27435 2.69958 140 11ZZ -0.00902 -0.01812 -0.27432 -0.27445 2.69957 141 11XY 0.00203 -0.00216 -0.00027 -0.00014 -0.00056 142 11XZ -0.00228 0.00255 -0.00026 -0.00051 -0.00020 143 11YZ -0.00062 -0.00081 0.00031 0.00009 0.00012 144 12XX -0.00630 -0.00654 0.25340 0.19226 0.19210 145 12YY 0.01619 -0.00861 0.18918 0.25631 0.19195 146 12ZZ -0.00802 0.01665 0.18891 0.19181 0.25604 147 12XY -0.02009 0.00182 -0.00280 -0.00320 -0.00188 148 12XZ 0.00000 -0.01924 -0.00323 -0.00193 -0.00339 149 12YZ 0.01121 0.01042 0.00021 0.00072 0.00074 150 16 H 1S 0.00685 -0.05159 -0.00132 -0.00392 -0.00935 151 2S 0.00323 -0.05821 0.00083 0.00002 -0.00161 152 17 H 1S -0.00748 0.04154 0.00480 0.00292 0.00456 153 2S -0.02909 0.03892 0.00567 0.00665 0.00717 154 18 H 1S -0.00334 -0.02180 -0.00373 -0.00468 -0.00392 155 2S -0.01668 -0.01048 0.00531 0.00292 0.00267 156 19 H 1S 0.00522 0.01991 -0.00325 -0.00340 -0.00232 157 2S -0.01785 0.00978 0.00850 0.01149 0.01310 158 20 H 1S 0.00134 -0.00616 0.00157 0.00199 0.00154 159 2S 0.00035 -0.01008 0.00278 0.00479 0.00439 141 142 143 144 145 141 11XY 1.98264 142 11XZ -0.00000 1.98276 143 11YZ 0.00016 0.00013 1.98276 144 12XX 0.00412 0.00504 -0.00274 0.06902 145 12YY 0.00375 0.00622 -0.00229 0.06349 0.06686 146 12ZZ 0.00499 0.00486 -0.00217 0.06387 0.06303 147 12XY 0.04300 0.00025 -0.00068 -0.00319 -0.00248 148 12XZ 0.00039 0.04307 -0.00073 -0.00403 -0.00107 149 12YZ -0.00057 -0.00051 0.04238 0.00092 0.00123 150 16 H 1S -0.00126 -0.00036 -0.00045 -0.01157 -0.00619 151 2S -0.00133 -0.00204 0.00025 -0.00711 -0.00349 152 17 H 1S 0.00128 -0.00150 -0.00076 0.00143 0.00216 153 2S 0.00080 0.00077 -0.00045 0.00357 0.00059 154 18 H 1S 0.00036 0.00023 -0.00021 -0.00236 0.00066 155 2S 0.00061 0.00020 -0.00030 -0.00032 0.00253 156 19 H 1S -0.00058 -0.00136 -0.00013 -0.00381 -0.00785 157 2S -0.00153 -0.00153 -0.00083 0.00168 -0.00293 158 20 H 1S 0.00017 0.00113 0.00050 0.00311 0.00296 159 2S -0.00010 0.00098 0.00030 0.00424 0.00327 146 147 148 149 150 146 12ZZ 0.06756 147 12XY -0.00103 0.00455 148 12XZ -0.00340 0.00202 0.00523 149 12YZ 0.00117 -0.00181 -0.00166 0.00267 150 16 H 1S 0.00579 0.00245 0.00278 -0.00030 0.21126 151 2S 0.00160 0.00201 0.00536 -0.00203 0.12490 152 17 H 1S 0.00222 -0.00530 -0.00042 0.00405 -0.01309 153 2S 0.00279 -0.00451 -0.00173 0.00349 -0.00922 154 18 H 1S -0.00256 0.00020 0.00048 -0.00042 -0.01151 155 2S 0.00101 0.00060 0.00094 0.00005 -0.00909 156 19 H 1S -0.00930 0.00081 0.00216 0.00169 -0.00060 157 2S -0.00366 -0.00001 0.00142 0.00099 -0.00057 158 20 H 1S 0.00396 -0.00062 -0.00264 -0.00132 -0.00958 159 2S 0.00362 -0.00021 -0.00230 -0.00173 -0.01383 151 152 153 154 155 151 2S 0.09105 152 17 H 1S -0.01120 0.20935 153 2S -0.00668 0.14449 0.11717 154 18 H 1S -0.01004 -0.01736 -0.03696 0.21031 155 2S -0.00851 -0.03126 -0.03137 0.13743 0.10290 156 19 H 1S -0.00212 0.02689 0.04745 -0.01450 -0.01466 157 2S -0.00295 0.04205 0.05737 -0.01223 -0.01096 158 20 H 1S -0.01901 -0.01668 -0.01803 -0.01120 -0.00946 159 2S -0.01940 -0.01645 -0.01604 -0.00929 -0.00745 156 157 158 159 156 19 H 1S 0.21247 157 2S 0.15218 0.12644 158 20 H 1S -0.02044 -0.04040 0.21167 159 2S -0.03431 -0.03615 0.14262 0.10660 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05096 2 2S -0.01150 0.30099 3 2PX 0.00000 0.00000 0.40700 4 2PY 0.00000 0.00000 0.00000 0.39642 5 2PZ 0.00000 0.00000 0.00000 -0.00000 0.38417 6 3S -0.03441 0.23056 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11140 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.09931 -0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.00000 0.09304 10 4XX -0.00139 -0.00059 0.00000 0.00000 0.00000 11 4YY -0.00130 -0.00247 0.00000 0.00000 0.00000 12 4ZZ -0.00126 -0.00324 0.00000 0.00000 0.00000 13 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00015 -0.00036 -0.00000 -0.00091 17 2S -0.00015 0.00404 0.00723 0.00005 0.01889 18 2PX -0.00030 0.00609 0.00173 0.00004 0.02086 19 2PY -0.00000 0.00001 0.00002 0.00062 0.00009 20 2PZ -0.00087 0.01747 0.02140 0.00010 0.03897 21 3S 0.00027 0.00103 0.01176 0.00024 0.02478 22 3PX -0.00025 0.00414 -0.00144 -0.00003 0.01348 23 3PY 0.00000 -0.00003 -0.00006 0.00225 0.00008 24 3PZ -0.00095 0.01279 0.01231 -0.00003 0.01325 25 4XX -0.00000 -0.00001 -0.00032 -0.00001 0.00024 26 4YY 0.00000 -0.00023 -0.00020 -0.00000 -0.00045 27 4ZZ -0.00006 0.00120 0.00174 -0.00000 -0.00040 28 4XY -0.00000 0.00000 -0.00001 0.00040 0.00000 29 4XZ -0.00006 0.00109 -0.00010 0.00001 0.00148 30 4YZ -0.00000 -0.00000 0.00001 0.00091 -0.00002 31 3 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00003 -0.00013 -0.00003 -0.00004 33 2PX 0.00000 -0.00009 -0.00020 -0.00010 -0.00018 34 2PY 0.00000 -0.00003 -0.00014 -0.00001 -0.00002 35 2PZ 0.00000 -0.00003 -0.00007 0.00001 -0.00001 36 3S 0.00001 -0.00007 -0.00223 -0.00069 0.00060 37 3PX 0.00007 -0.00111 -0.00188 -0.00150 -0.00161 38 3PY 0.00004 -0.00053 -0.00277 0.00001 -0.00026 39 3PZ 0.00000 0.00009 0.00038 0.00058 0.00019 40 4XX -0.00000 0.00000 0.00002 0.00000 0.00001 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 0.00001 0.00000 0.00001 44 4XZ -0.00000 0.00001 0.00003 0.00000 0.00002 45 4YZ -0.00000 0.00000 0.00001 0.00000 0.00001 46 4 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 48 2PX 0.00000 -0.00000 -0.00000 -0.00002 0.00000 49 2PY 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 50 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 51 3S 0.00002 -0.00045 -0.00052 -0.00071 -0.00004 52 3PX 0.00001 -0.00016 0.00009 -0.00019 0.00010 53 3PY 0.00002 -0.00028 -0.00066 0.00036 -0.00009 54 3PZ 0.00000 -0.00003 0.00012 -0.00013 -0.00023 55 4XX -0.00000 0.00000 0.00000 -0.00000 0.00000 56 4YY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 57 4ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 58 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 60 4YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00002 -0.00002 -0.00012 -0.00002 63 2PX 0.00000 -0.00002 -0.00000 -0.00011 -0.00001 64 2PY 0.00000 -0.00012 -0.00003 -0.00040 -0.00006 65 2PZ 0.00000 -0.00000 0.00000 -0.00003 -0.00000 66 3S 0.00001 -0.00001 -0.00069 -0.00160 -0.00005 67 3PX 0.00002 -0.00035 0.00018 -0.00195 -0.00015 68 3PY 0.00009 -0.00140 -0.00014 -0.00374 -0.00035 69 3PZ -0.00001 0.00005 0.00004 -0.00026 -0.00022 70 4XX 0.00000 -0.00000 0.00000 -0.00001 -0.00000 71 4YY -0.00000 0.00001 -0.00000 0.00008 0.00001 72 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 73 4XY -0.00000 0.00000 -0.00000 0.00001 -0.00000 74 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 -0.00000 0.00001 0.00000 76 6 C 1S 0.00000 -0.00015 -0.00007 -0.00107 -0.00009 77 2S -0.00015 0.00393 0.00155 0.02149 0.00194 78 2PX -0.00009 0.00186 -0.00059 0.00655 0.00056 79 2PY -0.00102 0.02076 0.00609 0.05658 0.00742 80 2PZ -0.00010 0.00198 0.00054 0.00712 -0.00067 81 3S 0.00036 -0.00012 0.00158 0.02958 0.00159 82 3PX -0.00014 0.00148 -0.00163 0.00463 0.00035 83 3PY -0.00118 0.01606 0.00472 0.01993 0.00437 84 3PZ -0.00009 0.00135 0.00042 0.00406 -0.00106 85 4XX 0.00000 -0.00023 0.00002 -0.00055 -0.00006 86 4YY -0.00009 0.00185 0.00059 0.00035 0.00067 87 4ZZ 0.00000 -0.00022 -0.00007 -0.00041 0.00001 88 4XY -0.00002 0.00031 0.00052 0.00074 0.00017 89 4XZ -0.00000 0.00003 0.00004 0.00018 0.00005 90 4YZ -0.00002 0.00042 0.00017 0.00081 0.00035 91 7 H 1S 0.00000 -0.00012 -0.00010 -0.00015 -0.00019 92 2S 0.00011 -0.00184 -0.00126 -0.00187 -0.00275 93 8 H 1S 0.00000 -0.00013 -0.00015 -0.00038 -0.00002 94 2S 0.00013 -0.00215 -0.00199 -0.00546 -0.00045 95 9 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 96 2S 0.00000 -0.00004 0.00003 -0.00015 0.00006 97 10 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 98 2S -0.00000 0.00007 0.00000 0.00028 0.00003 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 100 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 101 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY -0.00000 0.00000 -0.00000 0.00000 0.00000 103 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 104 3S 0.00000 -0.00000 -0.00000 0.00000 0.00000 105 3PX -0.00000 0.00000 0.00000 0.00001 0.00000 106 3PY -0.00000 0.00000 0.00000 0.00000 0.00000 107 3PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 108 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 111 4XY 0.00000 0.00000 -0.00000 0.00000 0.00000 112 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 114 12 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 115 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 116 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 118 14 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 119 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 120 15 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 121 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 122 3S 0.00000 0.00000 0.00000 -0.00000 0.00000 123 4S -0.00000 0.00000 0.00000 -0.00000 0.00000 124 5S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 125 6S -0.00000 0.00002 0.00027 -0.00003 0.00001 126 7PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 127 7PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 128 7PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 129 8PX -0.00000 0.00000 0.00000 -0.00000 0.00000 130 8PY -0.00000 0.00000 0.00000 0.00000 0.00000 131 8PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 132 9PX 0.00000 -0.00000 -0.00001 0.00000 -0.00000 133 9PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 134 9PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 135 10PX 0.00001 -0.00028 -0.00030 0.00000 0.00001 136 10PY 0.00000 -0.00004 -0.00006 -0.00002 -0.00000 137 10PZ 0.00000 0.00000 0.00002 -0.00000 -0.00011 138 11XX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 139 11YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 140 11ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 141 11XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 142 11XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 143 11YZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 144 12XX 0.00000 -0.00001 -0.00004 0.00000 0.00000 145 12YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 146 12ZZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 147 12XY -0.00000 0.00000 0.00000 0.00000 -0.00000 148 12XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 149 12YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 150 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00000 0.00005 0.00016 0.00002 0.00014 152 17 H 1S 0.00000 -0.00012 0.00000 -0.00002 -0.00044 153 2S 0.00011 -0.00191 0.00012 -0.00043 -0.00652 154 18 H 1S 0.00000 -0.00010 -0.00012 -0.00011 -0.00022 155 2S 0.00009 -0.00150 -0.00169 -0.00163 -0.00281 156 19 H 1S -0.00171 0.02685 0.02893 0.01956 0.04939 157 2S -0.00049 0.00831 0.01699 0.01121 0.02855 158 20 H 1S -0.00177 0.02907 0.06680 0.02973 0.00222 159 2S -0.00086 0.01341 0.03605 0.01608 0.00123 6 7 8 9 10 6 3S 0.29240 7 3PX 0.00000 0.09599 8 3PY 0.00000 0.00000 0.08122 9 3PZ 0.00000 0.00000 -0.00000 0.07214 10 4XX 0.00037 0.00000 0.00000 0.00000 0.00077 11 4YY -0.00162 0.00000 0.00000 0.00000 -0.00001 12 4ZZ -0.00229 0.00000 0.00000 0.00000 -0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 16 2 C 1S 0.00027 -0.00044 -0.00001 -0.00112 0.00000 17 2S 0.00040 0.00544 0.00005 0.01473 -0.00003 18 2PX 0.00519 -0.00289 0.00002 0.01103 -0.00022 19 2PY -0.00003 0.00001 -0.00071 0.00016 -0.00000 20 2PZ 0.01958 0.01162 0.00014 0.01113 0.00029 21 3S -0.01577 0.01001 0.00023 0.01861 -0.00053 22 3PX 0.00252 -0.00300 -0.00003 0.00916 -0.00034 23 3PY -0.00004 -0.00005 -0.00050 0.00017 0.00001 24 3PZ 0.01199 0.00820 0.00003 0.00065 0.00046 25 4XX 0.00013 -0.00072 -0.00001 0.00046 0.00001 26 4YY -0.00094 -0.00045 -0.00000 -0.00084 0.00000 27 4ZZ 0.00184 0.00143 0.00000 -0.00035 -0.00008 28 4XY 0.00000 0.00000 0.00025 0.00000 0.00000 29 4XZ 0.00060 0.00005 0.00000 0.00021 0.00001 30 4YZ 0.00000 0.00000 0.00055 -0.00000 0.00000 31 3 C 1S 0.00000 0.00009 0.00003 -0.00001 -0.00000 32 2S -0.00016 -0.00165 -0.00043 -0.00029 0.00001 33 2PX -0.00156 -0.00159 -0.00080 -0.00200 0.00002 34 2PY -0.00005 -0.00107 0.00000 -0.00011 0.00002 35 2PZ -0.00068 -0.00071 0.00008 -0.00017 0.00001 36 3S 0.00133 -0.00626 -0.00158 0.00212 0.00023 37 3PX -0.00304 -0.00277 -0.00216 -0.00344 0.00023 38 3PY -0.00058 -0.00464 0.00032 -0.00023 0.00017 39 3PZ -0.00061 0.00007 0.00103 -0.00001 0.00003 40 4XX 0.00005 0.00013 -0.00004 0.00005 -0.00000 41 4YY -0.00008 -0.00011 0.00000 -0.00005 0.00000 42 4ZZ 0.00007 0.00012 0.00003 0.00003 -0.00000 43 4XY 0.00001 0.00002 0.00000 0.00001 0.00000 44 4XZ 0.00007 0.00012 0.00002 0.00005 -0.00000 45 4YZ 0.00003 0.00005 0.00000 0.00002 0.00000 46 4 C 1S 0.00001 0.00000 0.00002 0.00000 -0.00000 47 2S -0.00037 -0.00011 -0.00044 -0.00001 0.00000 48 2PX -0.00021 0.00008 -0.00050 -0.00003 0.00000 49 2PY -0.00023 0.00000 -0.00014 -0.00010 -0.00000 50 2PZ 0.00002 0.00008 -0.00004 -0.00007 0.00000 51 3S -0.00325 -0.00181 -0.00309 -0.00012 0.00003 52 3PX -0.00125 0.00023 -0.00078 0.00014 0.00001 53 3PY -0.00076 -0.00101 0.00051 -0.00025 -0.00001 54 3PZ 0.00004 0.00034 -0.00021 -0.00083 0.00000 55 4XX 0.00002 0.00001 -0.00003 0.00000 -0.00000 56 4YY 0.00001 -0.00003 0.00003 -0.00001 0.00000 57 4ZZ 0.00000 0.00001 0.00001 0.00000 -0.00000 58 4XY -0.00003 -0.00001 -0.00003 0.00000 0.00000 59 4XZ -0.00000 0.00000 -0.00000 -0.00001 -0.00000 60 4YZ 0.00000 0.00000 -0.00000 -0.00001 -0.00000 61 5 C 1S 0.00002 0.00002 0.00010 0.00002 -0.00000 62 2S -0.00038 -0.00029 -0.00165 -0.00029 0.00000 63 2PX -0.00006 0.00006 -0.00088 -0.00007 -0.00000 64 2PY -0.00222 0.00007 -0.00375 -0.00057 -0.00000 65 2PZ 0.00005 0.00015 -0.00039 -0.00003 -0.00000 66 3S 0.00109 -0.00192 -0.00415 -0.00043 0.00001 67 3PX -0.00030 0.00073 -0.00335 -0.00026 0.00001 68 3PY -0.00508 0.00018 -0.00663 -0.00103 0.00001 69 3PZ 0.00071 0.00031 -0.00060 -0.00061 -0.00001 70 4XX -0.00009 0.00001 -0.00027 -0.00002 0.00000 71 4YY 0.00028 0.00000 0.00066 0.00008 -0.00000 72 4ZZ -0.00005 -0.00002 -0.00007 -0.00000 0.00000 73 4XY -0.00001 0.00000 0.00002 -0.00001 -0.00000 74 4XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 75 4YZ 0.00001 0.00000 0.00002 -0.00000 -0.00000 76 6 C 1S 0.00031 -0.00009 -0.00135 -0.00007 0.00000 77 2S 0.00001 0.00124 0.01703 0.00125 -0.00023 78 2PX 0.00319 -0.00013 0.00366 0.00015 0.00002 79 2PY 0.02519 0.00315 0.02161 0.00402 -0.00059 80 2PZ 0.00196 0.00032 0.00311 -0.00108 -0.00005 81 3S -0.01776 0.00140 0.02363 0.00077 -0.00081 82 3PX 0.00258 -0.00131 0.00312 0.00016 -0.00015 83 3PY 0.01941 0.00336 0.00573 0.00304 -0.00098 84 3PZ 0.00068 0.00035 0.00193 -0.00133 -0.00006 85 4XX -0.00074 -0.00012 -0.00096 -0.00009 0.00000 86 4YY 0.00304 0.00035 0.00043 0.00040 0.00000 87 4ZZ -0.00097 -0.00008 -0.00063 -0.00016 0.00000 88 4XY 0.00014 0.00047 0.00012 0.00005 0.00000 89 4XZ 0.00002 0.00004 0.00005 0.00004 0.00000 90 4YZ 0.00023 0.00005 0.00014 0.00032 -0.00001 91 7 H 1S -0.00227 -0.00057 -0.00099 -0.00102 0.00000 92 2S -0.00640 -0.00203 -0.00272 -0.00394 0.00007 93 8 H 1S -0.00278 -0.00079 -0.00408 -0.00010 0.00001 94 2S -0.00741 -0.00342 -0.01127 -0.00084 0.00013 95 9 H 1S -0.00011 -0.00011 -0.00003 -0.00007 0.00000 96 2S -0.00071 -0.00015 -0.00041 0.00014 0.00001 97 10 H 1S 0.00006 -0.00001 0.00018 0.00001 -0.00000 98 2S 0.00087 0.00002 0.00212 0.00017 -0.00000 99 11 C 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 100 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 101 2PX 0.00000 0.00000 0.00000 0.00000 -0.00000 102 2PY -0.00000 -0.00000 0.00000 0.00000 0.00000 103 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 104 3S -0.00001 -0.00004 0.00002 0.00001 0.00000 105 3PX 0.00004 0.00000 0.00008 0.00001 -0.00000 106 3PY -0.00000 -0.00004 0.00003 0.00002 0.00000 107 3PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 108 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 4YY -0.00000 0.00000 -0.00000 0.00000 -0.00000 110 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 111 4XY -0.00000 -0.00000 -0.00000 0.00000 0.00000 112 4XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 113 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 114 12 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 116 13 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 117 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 118 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 119 2S 0.00001 0.00001 -0.00001 -0.00000 -0.00000 120 15 Br 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 121 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 122 3S 0.00000 0.00000 -0.00000 0.00000 0.00000 123 4S 0.00000 0.00001 -0.00001 0.00000 0.00000 124 5S -0.00006 -0.00030 0.00001 -0.00001 -0.00000 125 6S -0.00001 0.00138 -0.00018 0.00005 -0.00000 126 7PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 127 7PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 128 7PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 129 8PX -0.00000 0.00001 -0.00001 0.00000 -0.00000 130 8PY 0.00000 0.00000 0.00000 0.00000 -0.00000 131 8PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 132 9PX 0.00015 -0.00027 0.00024 -0.00005 0.00000 133 9PY -0.00008 -0.00009 -0.00003 -0.00001 0.00000 134 9PZ -0.00001 0.00000 -0.00001 -0.00009 -0.00000 135 10PX 0.00131 0.00007 0.00094 -0.00017 -0.00000 136 10PY -0.00056 -0.00041 -0.00033 -0.00003 0.00000 137 10PZ -0.00009 0.00004 -0.00005 -0.00081 -0.00000 138 11XX -0.00000 -0.00001 0.00001 -0.00000 0.00000 139 11YY -0.00000 0.00000 0.00000 -0.00000 -0.00000 140 11ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 141 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 143 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 144 12XX -0.00007 -0.00033 0.00010 -0.00001 0.00000 145 12YY -0.00001 -0.00010 0.00000 -0.00000 -0.00000 146 12ZZ -0.00001 -0.00011 0.00002 -0.00000 -0.00000 147 12XY 0.00000 0.00002 0.00001 -0.00000 0.00000 148 12XZ -0.00000 -0.00002 -0.00000 0.00000 0.00000 149 12YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 150 16 H 1S 0.00005 0.00008 0.00001 0.00010 -0.00000 151 2S 0.00063 0.00115 0.00020 0.00104 -0.00001 152 17 H 1S -0.00203 0.00004 -0.00024 -0.00395 -0.00001 153 2S -0.00518 0.00034 -0.00085 -0.01196 -0.00018 154 18 H 1S -0.00188 -0.00114 -0.00084 -0.00126 0.00000 155 2S -0.00524 -0.00327 -0.00292 -0.00400 -0.00003 156 19 H 1S 0.04309 0.02222 0.01091 0.03158 -0.00005 157 2S 0.02041 0.01994 0.00978 0.02808 -0.00019 158 20 H 1S 0.03852 0.04524 0.01978 0.00173 0.00274 159 2S 0.01923 0.03861 0.01691 0.00154 0.00247 11 12 13 14 15 11 4YY 0.00093 12 4ZZ -0.00012 0.00107 13 4XY -0.00000 -0.00000 0.00132 14 4XZ 0.00000 -0.00000 -0.00000 0.00124 15 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00087 16 2 C 1S 0.00000 -0.00006 0.00000 -0.00007 0.00000 17 2S -0.00026 0.00138 0.00000 0.00127 -0.00000 18 2PX -0.00025 0.00171 -0.00000 0.00006 0.00001 19 2PY -0.00000 -0.00000 0.00031 0.00002 0.00076 20 2PZ -0.00055 -0.00016 0.00002 0.00202 0.00000 21 3S -0.00107 0.00264 -0.00001 0.00082 -0.00000 22 3PX -0.00053 0.00107 -0.00000 -0.00005 0.00000 23 3PY 0.00000 -0.00001 0.00013 0.00001 0.00050 24 3PZ -0.00117 -0.00004 0.00000 0.00029 0.00000 25 4XX 0.00001 -0.00009 0.00000 -0.00000 -0.00000 26 4YY 0.00001 -0.00002 0.00000 -0.00000 0.00000 27 4ZZ -0.00002 0.00010 -0.00000 -0.00008 0.00001 28 4XY 0.00000 -0.00000 -0.00002 -0.00000 -0.00003 29 4XZ -0.00000 -0.00011 0.00000 0.00004 -0.00000 30 4YZ 0.00000 0.00001 -0.00002 -0.00001 -0.00007 31 3 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 32 2S 0.00000 -0.00000 0.00001 0.00000 0.00000 33 2PX -0.00000 -0.00001 0.00002 0.00001 0.00001 34 2PY 0.00000 -0.00001 0.00001 0.00001 0.00000 35 2PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 36 3S -0.00003 -0.00012 0.00009 0.00004 0.00001 37 3PX -0.00000 -0.00014 0.00008 -0.00002 0.00005 38 3PY 0.00004 -0.00014 0.00000 0.00001 -0.00000 39 3PZ -0.00003 -0.00000 0.00001 0.00002 -0.00000 40 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 42 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 43 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 45 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 47 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 48 2PX -0.00000 0.00000 0.00000 0.00000 -0.00000 49 2PY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 50 2PZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 51 3S 0.00001 0.00000 0.00000 -0.00000 -0.00000 52 3PX -0.00003 0.00001 0.00001 0.00000 -0.00000 53 3PY 0.00005 -0.00002 0.00000 -0.00000 -0.00000 54 3PZ -0.00002 0.00000 0.00000 -0.00001 -0.00001 55 4XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 56 4YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 57 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 58 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 62 2S 0.00001 -0.00000 0.00001 0.00000 0.00000 63 2PX 0.00001 -0.00000 0.00000 0.00000 0.00000 64 2PY 0.00003 -0.00000 0.00003 0.00000 0.00001 65 2PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 66 3S 0.00008 -0.00004 0.00009 0.00001 0.00002 67 3PX 0.00005 -0.00001 -0.00004 -0.00000 0.00001 68 3PY 0.00016 -0.00003 0.00014 0.00002 0.00003 69 3PZ 0.00003 -0.00000 0.00000 -0.00000 0.00000 70 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00000 71 4YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 72 4ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 73 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 74 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 75 4YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 76 6 C 1S -0.00008 0.00000 -0.00002 -0.00000 -0.00002 77 2S 0.00185 -0.00022 0.00033 0.00004 0.00044 78 2PX 0.00051 -0.00009 0.00051 0.00004 0.00014 79 2PY 0.00101 -0.00052 0.00048 0.00012 0.00081 80 2PZ 0.00073 0.00002 0.00015 0.00007 0.00035 81 3S 0.00267 -0.00069 0.00024 0.00004 0.00027 82 3PX 0.00037 -0.00015 0.00036 0.00003 0.00003 83 3PY 0.00083 -0.00082 0.00005 0.00003 0.00015 84 3PZ 0.00054 -0.00027 0.00003 0.00006 0.00034 85 4XX -0.00001 0.00000 0.00000 0.00000 -0.00001 86 4YY 0.00002 -0.00005 -0.00004 -0.00003 -0.00002 87 4ZZ -0.00004 0.00001 0.00001 -0.00000 -0.00000 88 4XY -0.00001 0.00001 -0.00008 0.00000 -0.00003 89 4XZ -0.00002 -0.00000 0.00000 0.00000 -0.00001 90 4YZ -0.00001 0.00000 -0.00004 -0.00001 -0.00003 91 7 H 1S -0.00001 0.00003 0.00002 0.00003 0.00004 92 2S -0.00034 0.00038 0.00003 0.00013 0.00011 93 8 H 1S 0.00003 -0.00000 0.00006 0.00000 0.00001 94 2S 0.00005 -0.00001 0.00022 0.00003 0.00008 95 9 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 96 2S -0.00000 -0.00001 -0.00001 0.00001 -0.00002 97 10 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 98 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 99 11 C 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 100 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 101 2PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 102 2PY 0.00000 -0.00000 0.00000 0.00000 0.00000 103 2PZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 104 3S 0.00000 -0.00000 0.00000 0.00000 -0.00000 105 3PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 106 3PY 0.00000 -0.00000 0.00000 0.00000 0.00000 107 3PZ 0.00000 -0.00000 0.00000 0.00000 0.00000 108 4XX -0.00000 -0.00000 -0.00000 0.00000 0.00000 109 4YY 0.00000 0.00000 -0.00000 -0.00000 0.00000 110 4ZZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 111 4XY 0.00000 -0.00000 0.00000 0.00000 -0.00000 112 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 113 4YZ -0.00000 -0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 115 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 118 14 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 119 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 120 15 Br 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 0.00000 122 3S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 123 4S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 124 5S 0.00000 -0.00000 0.00000 -0.00000 0.00000 125 6S -0.00000 0.00000 -0.00000 0.00000 -0.00000 126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 7PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 128 7PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 129 8PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 130 8PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 131 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 132 9PX -0.00000 -0.00000 0.00000 0.00000 0.00000 133 9PY -0.00000 0.00000 0.00000 0.00000 -0.00000 134 9PZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 135 10PX -0.00000 0.00001 0.00000 0.00000 -0.00000 136 10PY -0.00000 0.00000 0.00000 0.00000 -0.00000 137 10PZ -0.00000 0.00000 -0.00000 -0.00001 0.00000 138 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 11YY -0.00000 -0.00000 0.00000 0.00000 0.00000 140 11ZZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 141 11XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 142 11XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 143 11YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 144 12XX 0.00000 -0.00000 0.00000 -0.00000 0.00000 145 12YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 146 12ZZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 147 12XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 148 12XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 149 12YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 150 16 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 151 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 152 17 H 1S -0.00000 0.00010 -0.00000 -0.00000 0.00001 153 2S -0.00002 0.00060 -0.00000 -0.00004 0.00007 154 18 H 1S 0.00001 0.00000 0.00002 0.00002 0.00003 155 2S 0.00023 -0.00016 0.00007 0.00003 0.00014 156 19 H 1S -0.00064 0.00100 0.00100 0.00262 0.00180 157 2S -0.00079 0.00148 0.00023 0.00050 0.00036 158 20 H 1S -0.00005 -0.00092 0.00351 0.00028 0.00010 159 2S 0.00018 -0.00191 0.00066 0.00004 0.00002 16 17 18 19 20 16 2 C 1S 2.05133 17 2S -0.01173 0.30543 18 2PX 0.00000 0.00000 0.38111 19 2PY 0.00000 0.00000 -0.00000 0.40009 20 2PZ 0.00000 0.00000 -0.00000 0.00000 0.41313 21 3S -0.03524 0.23576 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.09018 -0.00000 -0.00000 23 3PY 0.00000 0.00000 -0.00000 0.10217 -0.00000 24 3PZ 0.00000 0.00000 -0.00000 0.00000 0.10757 25 4XX -0.00123 -0.00346 0.00000 0.00000 0.00000 26 4YY -0.00139 -0.00066 0.00000 0.00000 0.00000 27 4ZZ -0.00135 -0.00190 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 -0.00021 -0.00097 -0.00064 -0.00001 32 2S -0.00019 0.00518 0.02006 0.01243 0.00011 33 2PX -0.00076 0.01416 0.02018 0.02946 -0.00000 34 2PY -0.00054 0.01052 0.03087 0.00841 0.00016 35 2PZ 0.00000 -0.00004 -0.00014 0.00006 0.00187 36 3S 0.00054 0.00038 0.02176 0.01724 0.00047 37 3PX -0.00048 0.00877 0.00343 0.01573 -0.00007 38 3PY -0.00022 0.00514 0.01963 -0.00067 -0.00001 39 3PZ 0.00001 -0.00012 -0.00004 0.00001 0.00696 40 4XX -0.00004 0.00072 -0.00105 0.00171 -0.00001 41 4YY -0.00002 0.00028 0.00111 -0.00086 -0.00001 42 4ZZ 0.00000 -0.00029 -0.00055 -0.00025 0.00000 43 4XY -0.00009 0.00137 0.00096 0.00027 0.00002 44 4XZ -0.00000 0.00000 -0.00001 0.00002 0.00111 45 4YZ 0.00000 -0.00000 0.00000 -0.00002 0.00058 46 4 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00002 -0.00003 -0.00012 -0.00002 48 2PX 0.00000 -0.00002 -0.00000 -0.00005 0.00001 49 2PY 0.00000 -0.00008 -0.00011 -0.00033 -0.00007 50 2PZ 0.00000 -0.00002 0.00001 -0.00008 -0.00000 51 3S 0.00001 -0.00016 0.00009 -0.00249 -0.00073 52 3PX 0.00001 -0.00024 -0.00002 0.00035 0.00048 53 3PY 0.00005 -0.00074 0.00025 -0.00228 -0.00088 54 3PZ 0.00002 -0.00036 0.00037 -0.00176 0.00012 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 0.00002 0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00001 -0.00000 60 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 63 2PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 64 2PY 0.00000 -0.00000 0.00000 -0.00001 -0.00001 65 2PZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 66 3S 0.00001 -0.00020 0.00000 -0.00035 -0.00035 67 3PX -0.00000 0.00000 -0.00003 0.00001 -0.00000 68 3PY 0.00001 -0.00026 -0.00000 -0.00013 -0.00023 69 3PZ 0.00001 -0.00023 -0.00000 -0.00044 -0.00034 70 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY -0.00000 0.00000 0.00000 0.00000 -0.00000 72 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 73 4XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 74 4XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00004 -0.00005 -0.00005 -0.00008 78 2PX 0.00000 -0.00003 -0.00001 -0.00001 -0.00011 79 2PY 0.00000 -0.00005 -0.00007 -0.00005 -0.00016 80 2PZ 0.00000 -0.00011 -0.00014 -0.00006 -0.00013 81 3S 0.00003 -0.00039 -0.00085 -0.00119 -0.00071 82 3PX 0.00002 -0.00019 -0.00002 0.00006 -0.00107 83 3PY 0.00003 -0.00058 -0.00053 -0.00036 -0.00196 84 3PZ 0.00010 -0.00138 -0.00118 -0.00042 -0.00053 85 4XX -0.00000 0.00000 0.00000 -0.00000 0.00000 86 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 87 4ZZ -0.00000 0.00001 0.00001 0.00001 0.00002 88 4XY -0.00000 0.00000 0.00000 0.00000 0.00001 89 4XZ -0.00000 0.00001 0.00001 0.00001 0.00002 90 4YZ -0.00000 0.00001 0.00001 0.00000 0.00003 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00000 0.00009 0.00011 0.00003 0.00020 93 8 H 1S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 94 2S 0.00001 -0.00023 -0.00017 0.00008 -0.00029 95 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00000 0.00001 0.00001 -0.00001 97 10 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00000 -0.00000 0.00000 -0.00001 -0.00000 99 11 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 100 2S -0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 104 3S -0.00000 0.00000 0.00002 0.00004 0.00000 105 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 106 3PY -0.00000 0.00002 0.00005 0.00010 0.00001 107 3PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 108 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 112 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 113 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 114 12 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 115 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 116 13 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 14 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 119 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 120 15 Br 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 121 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 122 3S -0.00000 0.00000 0.00000 -0.00000 0.00000 123 4S -0.00000 0.00000 0.00000 -0.00000 0.00000 124 5S 0.00000 -0.00000 -0.00002 0.00000 -0.00001 125 6S 0.00000 0.00004 -0.00029 0.00007 -0.00020 126 7PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 127 7PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 128 7PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 129 8PX -0.00000 0.00000 0.00000 -0.00000 0.00000 130 8PY -0.00000 0.00000 0.00000 -0.00000 0.00000 131 8PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 132 9PX 0.00000 -0.00003 -0.00015 0.00000 -0.00006 133 9PY 0.00000 -0.00001 -0.00002 0.00000 -0.00000 134 9PZ 0.00000 -0.00001 -0.00007 0.00001 -0.00002 135 10PX 0.00007 -0.00103 -0.00297 0.00011 -0.00152 136 10PY 0.00001 -0.00025 -0.00045 0.00025 -0.00002 137 10PZ 0.00000 -0.00011 -0.00130 0.00020 -0.00029 138 11XX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 139 11YY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 140 11ZZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 141 11XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 142 11XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 143 11YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 144 12XX -0.00000 -0.00002 0.00004 0.00001 -0.00003 145 12YY -0.00000 -0.00000 -0.00001 0.00000 -0.00000 146 12ZZ 0.00000 -0.00002 -0.00004 -0.00000 -0.00001 147 12XY -0.00000 0.00001 0.00004 -0.00000 0.00002 148 12XZ 0.00000 -0.00001 0.00006 0.00000 -0.00001 149 12YZ -0.00000 0.00000 0.00003 -0.00000 0.00000 150 16 H 1S 0.00000 -0.00011 -0.00032 -0.00012 -0.00010 151 2S 0.00009 -0.00135 -0.00415 -0.00139 -0.00156 152 17 H 1S -0.00163 0.02625 0.03322 0.00996 0.05292 153 2S -0.00028 0.00657 0.01890 0.00570 0.02984 154 18 H 1S -0.00177 0.02882 0.01154 0.07993 0.00708 155 2S -0.00069 0.01060 0.00612 0.04205 0.00389 156 19 H 1S 0.00000 -0.00014 -0.00001 -0.00004 -0.00049 157 2S 0.00013 -0.00238 0.00002 -0.00040 -0.00678 158 20 H 1S 0.00000 -0.00015 -0.00026 -0.00004 -0.00014 159 2S 0.00015 -0.00232 -0.00342 -0.00049 -0.00143 21 22 23 24 25 21 3S 0.32249 22 3PX 0.00000 0.07111 23 3PY 0.00000 -0.00000 0.08813 24 3PZ 0.00000 -0.00000 -0.00000 0.09097 25 4XX -0.00361 0.00000 0.00000 0.00000 0.00078 26 4YY 0.00011 0.00000 0.00000 0.00000 0.00000 27 4ZZ -0.00003 0.00000 0.00000 0.00000 -0.00006 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 0.00077 -0.00102 -0.00047 0.00000 -0.00004 32 2S -0.00308 0.01407 0.00710 0.00007 0.00092 33 2PX 0.01250 0.00270 0.01287 0.00009 -0.00017 34 2PY 0.00649 0.01357 -0.00094 0.00007 0.00168 35 2PZ 0.00000 0.00001 0.00007 0.00053 0.00001 36 3S -0.03409 0.01172 0.00879 0.00051 0.00218 37 3PX 0.00184 -0.00276 0.00734 0.00001 -0.00011 38 3PY -0.00223 0.01139 -0.00205 -0.00004 0.00143 39 3PZ -0.00002 0.00006 0.00004 0.00555 0.00000 40 4XX 0.00165 -0.00095 0.00189 -0.00001 0.00001 41 4YY 0.00082 0.00135 -0.00109 0.00000 -0.00009 42 4ZZ -0.00132 -0.00100 -0.00056 -0.00001 0.00001 43 4XY 0.00072 0.00008 -0.00000 0.00000 -0.00000 44 4XZ 0.00000 -0.00000 0.00001 0.00072 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00035 -0.00000 46 4 C 1S 0.00001 0.00002 0.00008 0.00001 0.00000 47 2S -0.00027 -0.00032 -0.00153 -0.00011 -0.00000 48 2PX -0.00070 -0.00006 -0.00065 0.00019 -0.00000 49 2PY -0.00156 -0.00132 -0.00267 -0.00093 -0.00001 50 2PZ -0.00002 0.00025 -0.00068 -0.00001 -0.00000 51 3S 0.00135 0.00040 -0.00619 -0.00140 -0.00007 52 3PX -0.00161 0.00035 -0.00012 0.00115 -0.00001 53 3PY -0.00185 0.00018 -0.00348 -0.00220 -0.00009 54 3PZ -0.00002 0.00112 -0.00236 0.00061 -0.00006 55 4XX 0.00005 -0.00000 0.00015 -0.00003 0.00000 56 4YY -0.00006 0.00003 0.00006 -0.00004 0.00000 57 4ZZ -0.00002 -0.00002 -0.00005 0.00001 -0.00000 58 4XY 0.00003 0.00001 0.00008 0.00005 -0.00000 59 4XZ 0.00001 0.00000 0.00002 0.00000 -0.00000 60 4YZ -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00001 -0.00000 62 2S -0.00014 -0.00000 -0.00009 -0.00017 0.00000 63 2PX -0.00000 -0.00005 0.00000 -0.00000 -0.00000 64 2PY -0.00036 -0.00000 -0.00015 -0.00022 0.00000 65 2PZ -0.00033 -0.00001 -0.00019 -0.00023 0.00000 66 3S -0.00117 0.00000 -0.00074 -0.00170 0.00001 67 3PX -0.00000 0.00007 0.00001 -0.00001 0.00000 68 3PY -0.00211 -0.00001 -0.00057 -0.00043 0.00001 69 3PZ -0.00137 -0.00001 -0.00062 -0.00106 0.00000 70 4XX 0.00000 -0.00000 0.00000 0.00001 0.00000 71 4YY 0.00001 0.00000 0.00000 -0.00005 -0.00000 72 4ZZ -0.00000 0.00000 -0.00001 0.00002 -0.00000 73 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 74 4XZ -0.00000 -0.00001 0.00000 -0.00000 -0.00000 75 4YZ -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 76 6 C 1S 0.00003 0.00005 0.00004 0.00004 -0.00000 77 2S -0.00029 -0.00072 -0.00033 -0.00072 0.00000 78 2PX -0.00071 -0.00004 0.00014 -0.00187 0.00000 79 2PY -0.00028 -0.00064 -0.00013 -0.00178 0.00000 80 2PZ -0.00200 -0.00154 0.00046 -0.00063 0.00000 81 3S 0.00100 -0.00255 -0.00211 -0.00089 -0.00001 82 3PX -0.00094 0.00004 0.00061 -0.00327 -0.00000 83 3PY -0.00050 -0.00104 -0.00012 -0.00424 0.00001 84 3PZ -0.00532 -0.00285 0.00060 -0.00051 -0.00000 85 4XX -0.00000 0.00002 -0.00001 0.00006 -0.00000 86 4YY -0.00013 -0.00008 -0.00000 -0.00023 0.00000 87 4ZZ 0.00017 0.00013 0.00004 0.00022 -0.00000 88 4XY 0.00002 -0.00000 0.00001 0.00005 -0.00000 89 4XZ 0.00008 0.00002 0.00000 0.00006 -0.00000 90 4YZ 0.00006 0.00006 0.00001 0.00006 0.00000 91 7 H 1S 0.00008 0.00008 -0.00002 0.00014 -0.00000 92 2S 0.00112 0.00085 0.00002 0.00151 -0.00000 93 8 H 1S -0.00024 -0.00051 0.00009 0.00016 -0.00000 94 2S -0.00135 -0.00135 0.00093 -0.00013 -0.00002 95 9 H 1S 0.00001 0.00000 0.00000 0.00003 -0.00000 96 2S 0.00003 0.00007 0.00003 0.00024 -0.00000 97 10 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 98 2S 0.00005 -0.00001 -0.00009 -0.00011 -0.00000 99 11 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 100 2S 0.00001 0.00001 0.00002 0.00000 0.00000 101 2PX -0.00000 0.00000 0.00001 0.00000 0.00000 102 2PY 0.00005 0.00008 0.00010 0.00001 0.00000 103 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 3S -0.00002 0.00016 0.00033 0.00004 0.00000 105 3PX -0.00006 -0.00000 -0.00002 0.00001 0.00000 106 3PY 0.00052 0.00059 0.00086 0.00012 0.00000 107 3PZ 0.00002 -0.00000 -0.00002 -0.00001 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 112 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 113 4YZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 114 12 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 115 2S 0.00007 0.00002 0.00006 -0.00000 -0.00000 116 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 2S -0.00002 -0.00002 -0.00005 -0.00000 -0.00000 118 14 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 119 2S -0.00001 -0.00002 -0.00001 -0.00000 0.00000 120 15 Br 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 121 2S 0.00001 0.00002 0.00000 0.00001 0.00000 122 3S -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 123 4S -0.00003 -0.00007 -0.00003 -0.00007 -0.00000 124 5S -0.00019 -0.00058 0.00005 -0.00016 0.00000 125 6S 0.00045 -0.00022 0.00032 -0.00024 -0.00004 126 7PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 127 7PY -0.00000 -0.00000 0.00000 0.00000 -0.00000 128 7PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 129 8PX 0.00011 0.00011 0.00002 0.00009 -0.00000 130 8PY 0.00001 0.00001 -0.00001 -0.00001 0.00000 131 8PZ -0.00000 0.00007 -0.00002 0.00002 -0.00000 132 9PX -0.00269 -0.00209 -0.00049 -0.00155 0.00001 133 9PY -0.00036 -0.00025 0.00026 0.00020 -0.00000 134 9PZ 0.00036 -0.00144 0.00044 -0.00025 0.00000 135 10PX -0.01205 -0.00561 -0.00121 -0.00491 0.00022 136 10PY -0.00172 -0.00089 0.00171 0.00048 -0.00000 137 10PZ 0.00240 -0.00406 0.00147 -0.00029 0.00009 138 11XX 0.00003 0.00003 0.00002 0.00004 0.00000 139 11YY 0.00001 0.00004 0.00001 0.00003 0.00000 140 11ZZ 0.00001 0.00006 0.00000 0.00003 0.00000 141 11XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 142 11XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 143 11YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 144 12XX -0.00040 0.00013 -0.00000 -0.00004 0.00001 145 12YY 0.00011 0.00004 0.00000 -0.00001 0.00000 146 12ZZ -0.00006 -0.00020 0.00004 0.00001 0.00001 147 12XY 0.00004 0.00014 -0.00004 0.00012 -0.00000 148 12XZ -0.00021 -0.00002 0.00000 -0.00008 0.00001 149 12YZ -0.00000 0.00009 0.00001 0.00002 0.00000 150 16 H 1S -0.00179 -0.00190 -0.00092 -0.00065 0.00002 151 2S -0.00350 -0.00623 -0.00260 -0.00287 0.00003 152 17 H 1S 0.04055 0.02079 0.00909 0.03472 -0.00063 153 2S 0.01347 0.01781 0.00795 0.03015 -0.00066 154 18 H 1S 0.04116 0.00919 0.05163 0.00483 -0.00061 155 2S 0.01934 0.00780 0.04171 0.00405 -0.00093 156 19 H 1S -0.00245 -0.00026 -0.00044 -0.00453 -0.00001 157 2S -0.00753 -0.00031 -0.00108 -0.01253 -0.00022 158 20 H 1S -0.00401 -0.00020 0.00030 -0.00109 0.00006 159 2S -0.01217 -0.00263 0.00026 -0.00241 0.00055 26 27 28 29 30 26 4YY 0.00103 27 4ZZ -0.00014 0.00115 28 4XY -0.00000 -0.00000 0.00136 29 4XZ -0.00000 0.00000 -0.00000 0.00114 30 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00094 31 3 C 1S -0.00002 0.00000 -0.00011 0.00000 0.00000 32 2S 0.00045 -0.00037 0.00189 -0.00001 -0.00000 33 2PX 0.00079 -0.00051 0.00173 0.00002 0.00000 34 2PY -0.00039 -0.00041 0.00091 0.00000 -0.00000 35 2PZ -0.00001 -0.00000 0.00001 0.00054 0.00045 36 3S 0.00025 -0.00148 0.00123 -0.00001 -0.00000 37 3PX 0.00080 -0.00097 0.00014 0.00000 -0.00000 38 3PY -0.00023 -0.00107 -0.00002 -0.00000 -0.00000 39 3PZ 0.00001 0.00000 0.00000 0.00023 0.00027 40 4XX -0.00015 0.00003 -0.00001 0.00000 -0.00001 41 4YY 0.00004 -0.00002 -0.00006 -0.00000 0.00000 42 4ZZ -0.00001 0.00002 -0.00002 -0.00000 0.00000 43 4XY 0.00001 -0.00002 0.00004 -0.00000 0.00000 44 4XZ -0.00000 -0.00000 -0.00000 -0.00010 0.00001 45 4YZ 0.00000 0.00000 -0.00000 -0.00003 -0.00001 46 4 C 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 47 2S 0.00001 -0.00000 -0.00000 0.00000 0.00000 48 2PX 0.00001 -0.00000 0.00000 -0.00000 0.00000 49 2PY 0.00003 0.00000 -0.00000 0.00001 0.00001 50 2PZ 0.00002 -0.00000 0.00000 0.00000 0.00000 51 3S 0.00022 -0.00003 -0.00004 0.00001 0.00002 52 3PX 0.00003 -0.00002 0.00001 -0.00000 0.00000 53 3PY 0.00025 -0.00004 -0.00004 0.00001 0.00007 54 3PZ 0.00020 -0.00002 -0.00004 0.00000 -0.00001 55 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 56 4YY -0.00000 -0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 58 4XY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 59 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 63 2PX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 64 2PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 65 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 66 3S 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 67 3PX 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 68 3PY 0.00000 -0.00001 0.00000 -0.00000 -0.00002 69 3PZ -0.00001 0.00001 -0.00000 -0.00000 -0.00001 70 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 71 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 72 4ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 73 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 6 C 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 77 2S 0.00000 -0.00000 0.00001 0.00000 0.00001 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00001 79 2PY 0.00000 0.00000 0.00001 0.00001 0.00003 80 2PZ 0.00001 -0.00000 0.00001 0.00001 0.00002 81 3S 0.00009 -0.00008 0.00006 0.00003 0.00010 82 3PX 0.00002 0.00001 0.00001 0.00000 0.00005 83 3PY 0.00006 -0.00002 0.00003 0.00002 0.00007 84 3PZ 0.00013 -0.00006 0.00005 0.00003 0.00007 85 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 88 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 0.00000 -0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 92 2S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 93 8 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 94 2S 0.00002 0.00002 0.00000 -0.00002 -0.00002 95 9 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 96 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 97 10 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 99 11 C 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 100 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 101 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 102 2PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 103 2PZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 104 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 105 3PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 106 3PY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 107 3PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 108 4XX -0.00000 -0.00000 0.00000 0.00000 -0.00000 109 4YY 0.00000 0.00000 -0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 -0.00000 0.00000 111 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 112 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 114 12 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 115 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 117 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 118 14 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 119 2S -0.00000 0.00000 -0.00000 0.00000 0.00000 120 15 Br 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 121 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 122 3S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 123 4S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 124 5S -0.00000 0.00000 -0.00000 0.00000 -0.00000 125 6S -0.00000 0.00003 -0.00000 0.00000 -0.00001 126 7PX 0.00000 0.00000 -0.00000 0.00000 -0.00000 127 7PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 128 7PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 129 8PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 130 8PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 131 8PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 132 9PX -0.00000 0.00000 -0.00000 0.00001 -0.00000 133 9PY -0.00000 -0.00000 0.00000 0.00000 0.00000 134 9PZ -0.00000 0.00000 -0.00000 0.00001 -0.00000 135 10PX -0.00021 0.00017 -0.00003 0.00015 -0.00002 136 10PY -0.00000 0.00000 0.00002 0.00001 0.00000 137 10PZ -0.00009 0.00004 -0.00001 0.00005 -0.00000 138 11XX 0.00000 0.00000 0.00000 0.00000 -0.00000 139 11YY -0.00000 -0.00000 0.00000 0.00000 -0.00000 140 11ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 141 11XY -0.00000 0.00000 0.00000 0.00000 0.00000 142 11XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 143 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12XX -0.00000 -0.00000 0.00000 0.00001 0.00000 145 12YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 146 12ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 147 12XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 148 12XZ -0.00000 -0.00000 0.00000 0.00000 0.00000 149 12YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 150 16 H 1S -0.00000 0.00000 0.00001 0.00003 0.00001 151 2S -0.00016 0.00017 -0.00003 0.00012 0.00003 152 17 H 1S -0.00057 0.00206 0.00065 0.00302 0.00121 153 2S -0.00125 0.00255 0.00011 0.00060 0.00025 154 18 H 1S 0.00382 -0.00080 0.00182 0.00014 0.00122 155 2S 0.00320 -0.00141 0.00031 0.00003 0.00024 156 19 H 1S -0.00000 0.00010 0.00000 -0.00001 0.00003 157 2S -0.00001 0.00065 -0.00000 -0.00005 0.00012 158 20 H 1S 0.00000 -0.00002 0.00003 0.00004 0.00001 159 2S 0.00006 -0.00036 0.00011 0.00009 0.00003 31 32 33 34 35 31 3 C 1S 2.05600 32 2S -0.01456 0.34178 33 2PX 0.00000 0.00000 0.36716 34 2PY 0.00000 0.00000 0.00000 0.40338 35 2PZ 0.00000 0.00000 -0.00000 0.00000 0.37689 36 3S -0.04048 0.28151 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.09604 0.00000 -0.00000 38 3PY 0.00000 0.00000 0.00000 0.09670 -0.00000 39 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.08992 40 4XX -0.00117 -0.00481 0.00000 0.00000 0.00000 41 4YY -0.00108 -0.00546 0.00000 0.00000 0.00000 42 4ZZ -0.00137 -0.00094 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 -0.00025 -0.00001 -0.00121 -0.00059 47 2S -0.00026 0.00652 0.00013 0.02293 0.01074 48 2PX 0.00000 -0.00002 0.00431 -0.00029 0.00020 49 2PY -0.00109 0.01990 0.00002 0.03026 0.02978 50 2PZ -0.00068 0.01252 0.00038 0.03714 0.00382 51 3S 0.00103 -0.00520 0.00038 0.02145 0.01127 52 3PX 0.00000 -0.00010 0.00616 -0.00017 0.00008 53 3PY 0.00053 0.00427 0.00012 0.00344 0.01095 54 3PZ 0.00000 0.00366 0.00019 0.01666 -0.00207 55 4XX 0.00000 -0.00039 0.00000 -0.00080 -0.00030 56 4YY -0.00006 0.00122 0.00000 -0.00058 0.00244 57 4ZZ -0.00001 0.00024 -0.00001 0.00073 -0.00058 58 4XY -0.00000 0.00001 0.00124 0.00002 0.00004 59 4XZ 0.00000 -0.00001 0.00045 -0.00000 -0.00001 60 4YZ -0.00012 0.00181 0.00002 0.00238 0.00022 61 5 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00003 -0.00002 -0.00005 -0.00007 63 2PX 0.00000 -0.00003 -0.00000 -0.00002 -0.00010 64 2PY 0.00000 -0.00004 0.00000 -0.00004 -0.00010 65 2PZ 0.00000 -0.00012 -0.00008 -0.00016 -0.00018 66 3S 0.00003 -0.00070 -0.00077 -0.00073 -0.00110 67 3PX 0.00004 -0.00057 -0.00005 0.00002 -0.00118 68 3PY 0.00001 -0.00052 -0.00009 -0.00015 -0.00110 69 3PZ 0.00007 -0.00159 -0.00117 -0.00147 -0.00170 70 4XX 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 71 4YY -0.00000 0.00000 -0.00000 0.00000 0.00001 72 4ZZ -0.00000 0.00000 0.00001 0.00002 0.00001 73 4XY -0.00000 0.00000 0.00000 0.00000 0.00001 74 4XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00001 0.00001 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 78 2PX 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 79 2PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 80 2PZ 0.00000 -0.00000 -0.00001 0.00000 -0.00000 81 3S 0.00001 -0.00020 -0.00035 -0.00000 -0.00013 82 3PX 0.00002 -0.00037 -0.00028 -0.00002 -0.00022 83 3PY -0.00000 0.00000 -0.00007 -0.00014 0.00006 84 3PZ -0.00000 0.00006 0.00017 0.00005 0.00007 85 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 86 4YY -0.00000 0.00000 -0.00000 0.00000 0.00000 87 4ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 89 4XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 90 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00000 0.00000 0.00001 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00001 0.00004 0.00002 0.00000 95 9 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00000 0.00012 0.00006 0.00012 -0.00000 97 10 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 98 2S -0.00000 0.00006 -0.00002 0.00014 0.00012 99 11 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00003 -0.00002 -0.00014 -0.00000 101 2PX 0.00000 -0.00001 0.00000 -0.00009 -0.00001 102 2PY 0.00000 -0.00016 -0.00008 -0.00047 -0.00006 103 2PZ 0.00000 -0.00002 0.00000 -0.00004 -0.00000 104 3S 0.00005 -0.00072 -0.00046 -0.00292 -0.00001 105 3PX 0.00001 -0.00005 -0.00014 -0.00077 -0.00003 106 3PY 0.00012 -0.00181 -0.00098 -0.00388 -0.00070 107 3PZ 0.00001 -0.00017 0.00005 -0.00009 0.00004 108 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 4YY -0.00000 0.00001 0.00000 0.00004 0.00001 110 4ZZ -0.00000 0.00000 0.00000 0.00000 -0.00000 111 4XY -0.00000 0.00000 -0.00000 0.00001 -0.00000 112 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 113 4YZ -0.00000 0.00000 -0.00000 0.00002 -0.00000 114 12 H 1S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 115 2S 0.00001 -0.00032 -0.00001 -0.00047 0.00001 116 13 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 117 2S -0.00000 0.00010 -0.00000 0.00033 0.00001 118 14 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 119 2S -0.00000 0.00002 0.00001 -0.00015 -0.00000 120 15 Br 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 121 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 122 3S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 123 4S -0.00000 0.00003 -0.00002 -0.00002 -0.00002 124 5S 0.00000 -0.00063 0.00066 0.00022 0.00095 125 6S 0.00063 -0.00745 -0.00302 0.00022 -0.00549 126 7PX -0.00000 -0.00000 0.00000 0.00000 0.00000 127 7PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 128 7PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 129 8PX 0.00000 -0.00001 -0.00017 -0.00004 -0.00013 130 8PY 0.00000 -0.00000 -0.00001 0.00000 -0.00000 131 8PZ 0.00000 -0.00001 -0.00020 -0.00005 -0.00018 132 9PX -0.00003 0.00091 0.00685 0.00204 0.00629 133 9PY 0.00000 0.00020 0.00032 -0.00044 0.00002 134 9PZ -0.00003 0.00096 0.00929 0.00219 0.00757 135 10PX 0.00011 -0.00168 0.00581 0.00332 0.00581 136 10PY 0.00005 0.00029 -0.00011 -0.00357 -0.00084 137 10PZ 0.00010 -0.00158 0.01235 0.00366 0.00664 138 11XX 0.00000 -0.00002 0.00001 0.00000 -0.00003 139 11YY 0.00000 0.00000 0.00001 0.00000 0.00001 140 11ZZ 0.00000 -0.00002 -0.00002 0.00000 0.00003 141 11XY 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 142 11XZ 0.00000 -0.00002 -0.00003 -0.00001 -0.00004 143 11YZ 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 144 12XX -0.00005 0.00089 0.00006 0.00030 0.00355 145 12YY 0.00000 -0.00011 0.00001 0.00006 0.00025 146 12ZZ -0.00006 0.00091 0.00250 0.00027 0.00010 147 12XY -0.00001 0.00019 0.00046 0.00027 0.00095 148 12XZ -0.00011 0.00212 0.00178 0.00071 0.00259 149 12YZ -0.00001 0.00023 0.00074 0.00036 0.00044 150 16 H 1S -0.00201 0.03251 0.02983 0.00099 0.07092 151 2S -0.00080 0.00938 0.01452 0.00044 0.03311 152 17 H 1S 0.00000 -0.00032 -0.00006 -0.00018 0.00008 153 2S 0.00028 -0.00458 -0.00312 -0.00119 0.00001 154 18 H 1S 0.00000 -0.00013 -0.00017 -0.00034 -0.00004 155 2S 0.00014 -0.00205 -0.00123 -0.00493 -0.00029 156 19 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 157 2S 0.00001 -0.00017 -0.00002 -0.00029 -0.00019 158 20 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00000 0.00009 0.00018 0.00011 0.00002 36 37 38 39 40 36 3S 0.42385 37 3PX 0.00000 0.08694 38 3PY 0.00000 0.00000 0.08412 39 3PZ 0.00000 -0.00000 -0.00000 0.07717 40 4XX -0.00334 0.00000 0.00000 0.00000 0.00133 41 4YY -0.00561 0.00000 0.00000 0.00000 -0.00017 42 4ZZ 0.00032 0.00000 0.00000 0.00000 0.00004 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 0.00094 -0.00001 -0.00042 -0.00018 0.00000 47 2S -0.00472 0.00014 0.00966 0.00382 -0.00044 48 2PX -0.00025 0.00582 -0.00009 0.00004 -0.00000 49 2PY 0.01883 0.00018 0.00466 0.01248 -0.00063 50 2PZ 0.01354 0.00017 0.01916 -0.00164 -0.00054 51 3S -0.05271 0.00054 0.00376 -0.00139 -0.00152 52 3PX -0.00056 0.00667 -0.00012 -0.00003 0.00001 53 3PY -0.00658 0.00021 -0.00112 0.00416 -0.00087 54 3PZ 0.00232 0.00008 0.01113 -0.00345 -0.00081 55 4XX -0.00143 -0.00001 -0.00115 -0.00030 0.00003 56 4YY 0.00237 0.00001 -0.00056 0.00180 -0.00000 57 4ZZ 0.00097 -0.00001 0.00136 -0.00077 -0.00000 58 4XY 0.00000 0.00057 0.00000 0.00001 -0.00000 59 4XZ -0.00001 0.00030 -0.00000 0.00000 -0.00000 60 4YZ 0.00104 0.00000 0.00021 -0.00003 -0.00003 61 5 C 1S 0.00003 0.00002 0.00005 0.00005 -0.00000 62 2S -0.00044 -0.00041 -0.00071 -0.00075 0.00000 63 2PX -0.00062 -0.00002 -0.00012 -0.00101 0.00000 64 2PY -0.00089 0.00018 -0.00040 -0.00151 -0.00000 65 2PZ -0.00161 -0.00030 -0.00219 -0.00037 0.00000 66 3S -0.00121 -0.00256 -0.00199 -0.00144 0.00005 67 3PX -0.00174 0.00029 0.00066 -0.00206 0.00001 68 3PY -0.00158 0.00036 -0.00005 -0.00292 -0.00001 69 3PZ -0.00507 -0.00139 -0.00371 -0.00127 0.00006 70 4XX -0.00008 -0.00001 -0.00011 -0.00011 0.00000 71 4YY 0.00007 -0.00004 0.00005 0.00022 -0.00000 72 4ZZ 0.00007 0.00007 0.00015 -0.00003 -0.00000 73 4XY 0.00002 0.00000 0.00001 0.00003 -0.00000 74 4XZ -0.00003 0.00000 -0.00004 0.00002 -0.00000 75 4YZ 0.00001 0.00001 0.00001 0.00004 -0.00000 76 6 C 1S 0.00001 0.00002 0.00000 0.00001 -0.00000 77 2S -0.00035 -0.00056 -0.00004 -0.00016 -0.00000 78 2PX -0.00052 -0.00051 -0.00018 0.00003 0.00000 79 2PY -0.00002 -0.00012 -0.00008 0.00008 -0.00000 80 2PZ -0.00043 -0.00024 -0.00003 -0.00021 -0.00000 81 3S -0.00202 -0.00225 -0.00007 -0.00072 -0.00001 82 3PX -0.00190 -0.00103 -0.00026 -0.00004 0.00003 83 3PY -0.00010 -0.00031 -0.00024 0.00024 -0.00001 84 3PZ -0.00105 0.00011 0.00000 -0.00027 -0.00002 85 4XX -0.00002 0.00001 -0.00001 -0.00003 0.00000 86 4YY 0.00000 0.00000 -0.00000 0.00001 -0.00000 87 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 88 4XY -0.00001 -0.00001 -0.00002 0.00000 0.00000 89 4XZ 0.00001 -0.00001 0.00000 0.00003 0.00000 90 4YZ 0.00000 -0.00001 -0.00000 0.00000 0.00000 91 7 H 1S 0.00001 0.00000 0.00000 0.00001 0.00000 92 2S 0.00017 0.00004 0.00003 0.00012 0.00000 93 8 H 1S -0.00005 0.00002 0.00002 -0.00006 -0.00000 94 2S -0.00052 0.00037 0.00021 -0.00036 0.00000 95 9 H 1S 0.00006 0.00001 0.00012 -0.00016 -0.00000 96 2S 0.00049 0.00024 0.00078 -0.00117 -0.00001 97 10 H 1S 0.00006 -0.00003 0.00013 0.00013 -0.00000 98 2S 0.00066 -0.00006 0.00113 0.00100 -0.00000 99 11 C 1S 0.00005 0.00001 0.00010 -0.00000 -0.00000 100 2S -0.00078 -0.00016 -0.00150 0.00010 0.00000 101 2PX -0.00016 -0.00006 -0.00111 -0.00012 0.00000 102 2PY -0.00389 0.00024 -0.00260 -0.00060 0.00000 103 2PZ -0.00053 0.00005 -0.00021 -0.00013 0.00000 104 3S -0.00059 -0.00110 -0.00627 0.00062 0.00002 105 3PX 0.00009 -0.00038 -0.00194 -0.00011 0.00001 106 3PY -0.00795 -0.00034 -0.00411 -0.00117 0.00004 107 3PZ -0.00126 0.00006 -0.00013 0.00001 -0.00001 108 4XX -0.00005 -0.00001 -0.00007 0.00000 0.00000 109 4YY 0.00001 0.00003 0.00017 0.00001 -0.00000 110 4ZZ 0.00007 -0.00001 0.00003 0.00000 0.00000 111 4XY 0.00000 0.00001 0.00003 -0.00001 -0.00000 112 4XZ 0.00001 0.00000 0.00002 -0.00000 -0.00000 113 4YZ 0.00005 -0.00001 0.00010 -0.00002 -0.00000 114 12 H 1S -0.00057 -0.00001 -0.00006 -0.00001 0.00000 115 2S -0.00243 0.00064 -0.00018 -0.00002 0.00002 116 13 H 1S 0.00012 -0.00002 0.00015 0.00003 -0.00000 117 2S 0.00141 -0.00017 0.00187 0.00007 -0.00001 118 14 H 1S 0.00001 0.00000 -0.00026 -0.00000 0.00000 119 2S -0.00023 0.00001 -0.00091 -0.00000 0.00001 120 15 Br 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 121 2S -0.00012 0.00033 -0.00001 -0.00015 -0.00000 122 3S 0.00045 -0.00042 0.00001 0.00040 0.00000 123 4S 0.00164 -0.00097 0.00005 0.00127 0.00000 124 5S -0.00529 -0.00287 0.00023 -0.00043 0.00015 125 6S -0.02227 -0.01013 -0.00142 -0.01299 0.00040 126 7PX 0.00002 -0.00000 0.00001 0.00004 -0.00000 127 7PY -0.00001 0.00000 -0.00000 -0.00001 0.00000 128 7PZ 0.00003 0.00002 0.00000 0.00003 0.00000 129 8PX -0.00060 -0.00022 -0.00032 -0.00119 0.00000 130 8PY 0.00029 -0.00004 0.00015 0.00020 -0.00000 131 8PZ -0.00063 -0.00179 -0.00025 -0.00103 -0.00001 132 9PX 0.00754 0.00263 0.00416 0.01311 -0.00018 133 9PY -0.00414 0.00051 -0.00235 -0.00228 0.00013 134 9PZ 0.00597 0.02422 0.00360 0.00939 0.00097 135 10PX 0.00829 0.00045 0.00453 0.01100 -0.00052 136 10PY -0.00892 0.00002 -0.00652 -0.00376 0.00039 137 10PZ 0.00321 0.02694 0.00419 0.00287 0.00259 138 11XX -0.00060 0.00085 -0.00007 -0.00086 -0.00000 139 11YY 0.00008 0.00082 0.00003 -0.00008 -0.00000 140 11ZZ -0.00062 -0.00011 -0.00002 -0.00017 -0.00000 141 11XY -0.00001 -0.00001 -0.00001 -0.00001 0.00000 142 11XZ -0.00017 -0.00006 -0.00004 -0.00007 0.00000 143 11YZ -0.00001 -0.00004 -0.00002 -0.00001 0.00000 144 12XX 0.00182 0.00001 0.00064 0.00369 -0.00005 145 12YY -0.00163 0.00043 -0.00001 -0.00019 -0.00001 146 12ZZ 0.00258 0.00437 0.00030 0.00032 0.00005 147 12XY -0.00012 0.00010 0.00007 0.00037 -0.00000 148 12XZ 0.00285 0.00067 0.00060 0.00115 0.00005 149 12YZ 0.00007 0.00052 0.00043 0.00014 0.00002 150 16 H 1S 0.05286 0.01886 0.00168 0.03744 -0.00009 151 2S 0.02344 0.01344 0.00124 0.02701 0.00005 152 17 H 1S -0.00527 -0.00098 -0.00152 0.00096 0.00011 153 2S -0.01436 -0.00435 -0.00266 0.00086 0.00059 154 18 H 1S -0.00408 -0.00118 0.00001 -0.00002 -0.00002 155 2S -0.01072 -0.00230 -0.00373 -0.00008 -0.00039 156 19 H 1S -0.00029 0.00012 -0.00042 -0.00032 0.00000 157 2S -0.00200 0.00047 -0.00187 -0.00158 0.00000 158 20 H 1S 0.00010 0.00017 0.00014 -0.00002 -0.00000 159 2S 0.00118 0.00162 0.00124 -0.00008 -0.00001 41 42 43 44 45 41 4YY 0.00160 42 4ZZ -0.00019 0.00130 43 4XY 0.00000 -0.00000 0.00074 44 4XZ 0.00000 -0.00000 -0.00000 0.00208 45 4YZ 0.00000 -0.00000 -0.00000 0.00000 0.00103 46 4 C 1S -0.00007 -0.00000 -0.00000 0.00000 -0.00012 47 2S 0.00156 -0.00005 0.00002 -0.00000 0.00179 48 2PX 0.00002 -0.00000 0.00085 0.00078 -0.00002 49 2PY -0.00048 0.00094 0.00002 -0.00003 0.00205 50 2PZ 0.00244 -0.00053 -0.00001 -0.00000 0.00058 51 3S 0.00276 -0.00014 0.00000 -0.00001 0.00102 52 3PX -0.00000 0.00002 0.00048 0.00043 0.00000 53 3PY -0.00007 0.00066 -0.00000 -0.00001 0.00016 54 3PZ 0.00205 -0.00090 0.00000 0.00000 -0.00008 55 4XX -0.00003 0.00000 0.00000 0.00000 -0.00003 56 4YY -0.00002 0.00001 -0.00000 -0.00001 -0.00001 57 4ZZ -0.00005 0.00001 0.00000 0.00000 -0.00002 58 4XY -0.00001 0.00001 -0.00001 0.00007 0.00000 59 4XZ 0.00000 0.00000 -0.00004 -0.00001 -0.00000 60 4YZ 0.00002 -0.00003 0.00000 0.00000 0.00008 61 5 C 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 62 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 63 2PX -0.00000 0.00001 0.00000 0.00001 0.00000 64 2PY -0.00000 0.00000 0.00000 0.00001 0.00000 65 2PZ -0.00001 0.00002 0.00001 0.00001 0.00000 66 3S -0.00004 0.00004 0.00003 0.00001 -0.00002 67 3PX -0.00002 0.00008 0.00000 0.00001 -0.00001 68 3PY -0.00001 0.00006 0.00001 0.00004 -0.00000 69 3PZ -0.00016 0.00019 0.00005 0.00004 -0.00000 70 4XX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 71 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 72 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 73 4XY -0.00000 0.00000 0.00000 -0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 77 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 78 2PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 79 2PY -0.00000 0.00000 -0.00000 0.00000 -0.00000 80 2PZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 81 3S 0.00002 -0.00001 -0.00000 0.00000 0.00000 82 3PX 0.00001 -0.00004 -0.00000 -0.00002 -0.00000 83 3PY 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 84 3PZ 0.00002 -0.00002 0.00000 0.00000 0.00000 85 4XX -0.00000 0.00000 0.00000 0.00000 -0.00000 86 4YY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 87 4ZZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 90 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 92 2S -0.00000 0.00000 0.00000 0.00000 -0.00000 93 8 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 95 9 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 96 2S 0.00001 -0.00002 -0.00000 0.00000 0.00000 97 10 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 98 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 99 11 C 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 100 2S 0.00001 -0.00000 0.00000 0.00000 -0.00000 101 2PX 0.00001 -0.00000 0.00000 0.00000 -0.00000 102 2PY 0.00006 -0.00001 0.00002 0.00000 -0.00000 103 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 104 3S 0.00009 -0.00006 0.00001 0.00000 -0.00004 105 3PX 0.00004 0.00000 -0.00001 -0.00000 -0.00001 106 3PY 0.00035 -0.00024 0.00009 -0.00000 -0.00004 107 3PZ 0.00001 0.00001 -0.00000 0.00000 0.00001 108 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 4YY 0.00000 -0.00000 0.00000 0.00000 0.00000 110 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 111 4XY 0.00000 -0.00000 0.00000 -0.00000 0.00000 112 4XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 4YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 114 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 115 2S -0.00004 0.00001 -0.00001 0.00000 0.00000 116 13 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 117 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 118 14 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 119 2S -0.00004 0.00001 0.00000 -0.00000 0.00000 120 15 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 122 3S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 123 4S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 124 5S -0.00002 0.00007 0.00005 0.00031 0.00005 125 6S 0.00004 -0.00006 0.00003 0.00003 0.00006 126 7PX -0.00000 0.00000 0.00000 0.00000 0.00000 127 7PY 0.00000 0.00000 -0.00000 0.00000 -0.00000 128 7PZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 129 8PX 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 130 8PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 131 8PZ 0.00000 0.00000 -0.00000 -0.00002 -0.00000 132 9PX -0.00017 0.00108 0.00002 0.00071 0.00018 133 9PY -0.00001 0.00013 0.00011 0.00014 0.00007 134 9PZ -0.00013 -0.00017 0.00019 0.00096 0.00003 135 10PX -0.00086 0.00268 0.00001 0.00027 0.00018 136 10PY -0.00028 0.00027 0.00036 0.00010 0.00018 137 10PZ -0.00054 -0.00069 0.00016 0.00044 0.00001 138 11XX -0.00000 -0.00000 0.00000 -0.00000 -0.00000 139 11YY -0.00000 -0.00000 0.00000 -0.00000 0.00000 140 11ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 141 11XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 142 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 143 11YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 144 12XX -0.00005 0.00006 0.00001 0.00012 -0.00001 145 12YY -0.00000 -0.00001 0.00001 0.00002 0.00001 146 12ZZ -0.00008 -0.00000 0.00003 0.00004 0.00001 147 12XY -0.00001 0.00009 0.00000 0.00007 0.00003 148 12XZ -0.00008 0.00008 0.00001 0.00021 0.00001 149 12YZ -0.00000 0.00002 -0.00000 0.00005 0.00002 150 16 H 1S -0.00112 0.00268 0.00003 0.00372 0.00023 151 2S -0.00201 0.00250 -0.00000 0.00062 0.00005 152 17 H 1S -0.00001 0.00001 0.00000 0.00009 0.00001 153 2S -0.00026 0.00024 -0.00006 0.00028 0.00002 154 18 H 1S 0.00013 -0.00000 0.00002 0.00000 0.00001 155 2S 0.00088 -0.00006 -0.00001 0.00000 0.00006 156 19 H 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 157 2S -0.00000 0.00003 -0.00001 -0.00002 -0.00001 158 20 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 159 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 46 47 48 49 50 46 4 C 1S 2.05759 47 2S -0.01678 0.37107 48 2PX 0.00000 0.00000 0.34289 49 2PY 0.00000 0.00000 0.00000 0.38735 50 2PZ 0.00000 0.00000 -0.00000 0.00000 0.37605 51 3S -0.03876 0.28325 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07970 0.00000 -0.00000 53 3PY 0.00000 0.00000 0.00000 0.06771 -0.00000 54 3PZ 0.00000 0.00000 -0.00000 0.00000 0.08481 55 4XX -0.00102 -0.00711 0.00000 0.00000 0.00000 56 4YY -0.00116 -0.00436 0.00000 0.00000 0.00000 57 4ZZ -0.00100 -0.00689 0.00000 0.00000 0.00000 58 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 60 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00019 -0.00069 -0.00001 -0.00062 62 2S -0.00020 0.00505 0.01292 0.00012 0.01162 63 2PX -0.00082 0.01657 0.01263 -0.00015 0.03216 64 2PY -0.00002 0.00036 0.00013 0.00153 0.00081 65 2PZ -0.00075 0.01496 0.03296 0.00060 0.01278 66 3S 0.00045 -0.00194 0.01280 0.00004 0.01053 67 3PX -0.00067 0.00992 0.00081 -0.00003 0.01537 68 3PY -0.00000 0.00013 0.00026 0.00148 0.00044 69 3PZ -0.00077 0.00881 0.01511 0.00036 0.00038 70 4XX -0.00003 0.00069 -0.00027 0.00007 0.00141 71 4YY 0.00000 -0.00038 -0.00032 0.00000 -0.00057 72 4ZZ -0.00003 0.00068 0.00045 -0.00006 -0.00026 73 4XY -0.00000 0.00001 0.00005 0.00051 0.00004 74 4XZ -0.00011 0.00193 0.00163 0.00007 0.00117 75 4YZ -0.00000 0.00000 0.00007 0.00043 -0.00002 76 6 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00003 -0.00009 -0.00001 -0.00002 78 2PX 0.00000 -0.00015 -0.00022 -0.00007 -0.00015 79 2PY 0.00000 -0.00002 -0.00005 -0.00000 -0.00001 80 2PZ 0.00000 -0.00002 -0.00007 0.00001 -0.00000 81 3S 0.00000 -0.00015 -0.00144 -0.00027 -0.00028 82 3PX 0.00009 -0.00172 -0.00247 -0.00061 -0.00147 83 3PY 0.00003 -0.00042 -0.00067 0.00012 0.00002 84 3PZ 0.00003 -0.00039 -0.00019 0.00021 0.00013 85 4XX -0.00000 0.00001 0.00002 0.00000 0.00001 86 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 87 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 88 4XY -0.00000 -0.00000 0.00001 -0.00000 -0.00000 89 4XZ -0.00000 0.00001 0.00003 -0.00000 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00000 0.00008 0.00020 0.00001 0.00009 93 8 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 94 2S -0.00000 0.00002 -0.00038 0.00002 0.00000 95 9 H 1S 0.00000 -0.00013 -0.00024 0.00001 -0.00016 96 2S 0.00012 -0.00206 -0.00176 0.00006 -0.00369 97 10 H 1S 0.00000 -0.00025 0.00001 0.00001 -0.00036 98 2S 0.00024 -0.00393 -0.00100 -0.00126 -0.00280 99 11 C 1S 0.00000 -0.00022 -0.00046 -0.00095 -0.00008 100 2S -0.00023 0.00582 0.00853 0.01694 0.00136 101 2PX -0.00045 0.00821 0.00167 0.02438 0.00272 102 2PY -0.00119 0.02333 0.02739 0.03053 0.00309 103 2PZ -0.00010 0.00212 0.00322 0.00282 0.00111 104 3S 0.00040 -0.00159 0.00806 0.01810 0.00152 105 3PX -0.00051 0.00458 -0.00172 0.01123 0.00114 106 3PY -0.00089 0.01333 0.01311 0.00636 0.00170 107 3PZ -0.00014 0.00153 0.00176 0.00146 0.00115 108 4XX -0.00001 0.00010 -0.00025 0.00007 -0.00008 109 4YY -0.00005 0.00105 0.00130 0.00004 0.00044 110 4ZZ 0.00000 -0.00034 -0.00027 -0.00060 0.00003 111 4XY -0.00010 0.00166 0.00030 0.00138 0.00020 112 4XZ -0.00001 0.00014 0.00000 0.00023 0.00027 113 4YZ -0.00001 0.00020 0.00011 0.00051 0.00034 114 12 H 1S 0.00000 -0.00012 -0.00023 -0.00018 -0.00016 115 2S 0.00007 -0.00142 -0.00365 -0.00146 -0.00200 116 13 H 1S 0.00000 -0.00013 -0.00001 -0.00054 0.00002 117 2S 0.00013 -0.00194 -0.00075 -0.00530 -0.00038 118 14 H 1S 0.00000 -0.00032 -0.00005 -0.00008 0.00013 119 2S 0.00025 -0.00456 -0.00027 -0.00285 -0.00019 120 15 Br 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 121 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 122 3S -0.00000 0.00000 0.00000 0.00000 -0.00000 123 4S -0.00000 0.00001 0.00000 0.00001 -0.00000 124 5S 0.00000 -0.00034 -0.00002 -0.00011 0.00002 125 6S 0.00030 -0.00373 -0.00151 -0.00346 0.00026 126 7PX -0.00000 -0.00000 0.00000 0.00000 0.00000 127 7PY -0.00000 -0.00000 0.00000 0.00000 0.00000 128 7PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 129 8PX -0.00000 0.00000 -0.00003 -0.00001 -0.00001 130 8PY 0.00000 0.00000 -0.00005 -0.00004 -0.00002 131 8PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 132 9PX 0.00000 -0.00024 0.00220 0.00109 0.00096 133 9PY -0.00000 -0.00067 0.00431 0.00286 0.00164 134 9PZ 0.00000 0.00004 0.00001 -0.00012 -0.00009 135 10PX 0.00027 -0.00329 0.00322 0.00000 0.00260 136 10PY 0.00031 -0.00708 0.01066 0.00439 0.00483 137 10PZ 0.00003 0.00020 -0.00044 -0.00097 -0.00103 138 11XX 0.00000 -0.00000 0.00000 -0.00001 0.00000 139 11YY 0.00000 -0.00001 -0.00001 -0.00000 0.00000 140 11ZZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 141 11XY 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 142 11XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 143 11YZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 144 12XX -0.00001 0.00015 0.00006 0.00124 0.00004 145 12YY -0.00002 0.00048 0.00107 0.00014 -0.00005 146 12ZZ 0.00000 -0.00008 -0.00001 -0.00004 0.00000 147 12XY -0.00002 0.00071 0.00082 0.00183 0.00025 148 12XZ 0.00000 -0.00002 0.00026 0.00036 0.00000 149 12YZ -0.00001 0.00012 0.00041 0.00043 0.00010 150 16 H 1S 0.00000 -0.00016 -0.00008 -0.00020 -0.00036 151 2S 0.00013 -0.00225 -0.00111 -0.00138 -0.00507 152 17 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 153 2S -0.00000 0.00003 -0.00010 0.00004 -0.00012 154 18 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00000 0.00008 0.00002 0.00021 0.00009 156 19 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 157 2S -0.00000 0.00005 -0.00003 0.00002 -0.00001 158 20 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 159 2S -0.00000 -0.00000 0.00000 0.00000 -0.00000 51 52 53 54 55 51 3S 0.39559 52 3PX 0.00000 0.06706 53 3PY 0.00000 -0.00000 0.05134 54 3PZ 0.00000 -0.00000 -0.00000 0.07067 55 4XX -0.00500 0.00000 0.00000 0.00000 0.00138 56 4YY -0.00424 0.00000 0.00000 0.00000 -0.00006 57 4ZZ -0.00578 0.00000 0.00000 0.00000 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 -0.00000 59 4XZ -0.00000 0.00000 0.00000 0.00000 -0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 61 5 C 1S 0.00044 -0.00024 0.00002 0.00001 -0.00003 62 2S 0.00029 0.00734 -0.00020 0.00451 0.00065 63 2PX 0.02067 0.00076 -0.00013 0.01541 -0.00097 64 2PY 0.00129 0.00032 0.00560 0.00059 -0.00000 65 2PZ 0.01902 0.01472 0.00013 0.00028 0.00156 66 3S -0.02656 0.00560 -0.00024 -0.00044 0.00171 67 3PX 0.01100 -0.00219 -0.00003 0.00895 -0.00094 68 3PY 0.00112 0.00045 0.00514 0.00047 -0.00002 69 3PZ 0.01255 0.00749 0.00003 -0.00354 0.00177 70 4XX 0.00203 -0.00028 0.00001 0.00141 -0.00000 71 4YY -0.00208 -0.00064 0.00001 -0.00112 0.00002 72 4ZZ 0.00112 0.00057 -0.00002 -0.00028 -0.00016 73 4XY -0.00001 0.00000 0.00017 0.00001 -0.00000 74 4XZ 0.00109 0.00007 0.00001 0.00003 0.00001 75 4YZ -0.00000 0.00001 0.00020 -0.00000 0.00000 76 6 C 1S 0.00000 0.00004 -0.00000 0.00001 -0.00000 77 2S -0.00008 -0.00069 0.00012 -0.00019 0.00001 78 2PX -0.00252 -0.00107 0.00066 -0.00165 0.00006 79 2PY 0.00001 -0.00024 0.00009 0.00014 0.00001 80 2PZ -0.00048 -0.00111 0.00030 0.00027 0.00000 81 3S 0.00205 -0.00232 0.00023 -0.00071 0.00009 82 3PX -0.00584 -0.00272 0.00077 -0.00338 0.00038 83 3PY -0.00035 -0.00079 0.00054 0.00048 0.00008 84 3PZ -0.00142 -0.00129 0.00067 0.00146 -0.00001 85 4XX 0.00011 0.00014 0.00002 0.00009 0.00000 86 4YY -0.00010 -0.00012 0.00000 -0.00008 0.00000 87 4ZZ 0.00006 0.00005 -0.00004 0.00004 -0.00000 88 4XY 0.00000 0.00003 -0.00000 -0.00001 0.00000 89 4XZ 0.00005 0.00013 -0.00002 -0.00002 0.00000 90 4YZ 0.00002 0.00001 -0.00000 -0.00000 -0.00000 91 7 H 1S 0.00007 0.00015 -0.00003 0.00013 -0.00000 92 2S 0.00083 0.00152 -0.00022 0.00107 -0.00001 93 8 H 1S 0.00008 -0.00043 0.00001 0.00000 -0.00000 94 2S 0.00047 -0.00217 0.00002 -0.00000 -0.00005 95 9 H 1S -0.00222 -0.00121 0.00005 -0.00136 -0.00002 96 2S -0.00517 -0.00245 0.00008 -0.00512 -0.00040 97 10 H 1S -0.00571 -0.00147 0.00120 -0.00279 0.00003 98 2S -0.01643 -0.00332 0.00032 -0.00499 0.00010 99 11 C 1S 0.00024 -0.00020 -0.00026 -0.00008 -0.00001 100 2S 0.00050 0.00431 0.00726 0.00107 0.00007 101 2PX 0.01134 -0.00048 0.01090 0.00121 -0.00039 102 2PY 0.02640 0.01309 0.00384 0.00204 0.00059 103 2PZ 0.00262 0.00142 0.00089 0.00240 -0.00001 104 3S -0.02530 0.00196 0.00831 0.00109 0.00045 105 3PX 0.00732 -0.00062 0.00713 0.00059 -0.00071 106 3PY 0.01522 0.00808 -0.00148 0.00152 0.00092 107 3PZ 0.00207 0.00108 0.00054 0.00135 0.00009 108 4XX 0.00004 -0.00041 0.00012 -0.00002 0.00000 109 4YY 0.00169 0.00076 -0.00001 0.00022 -0.00007 110 4ZZ -0.00113 -0.00029 -0.00074 -0.00014 0.00001 111 4XY 0.00084 -0.00006 0.00010 0.00005 -0.00001 112 4XZ 0.00006 -0.00001 0.00001 0.00012 0.00001 113 4YZ 0.00017 0.00003 0.00003 0.00020 -0.00001 114 12 H 1S -0.00296 -0.00053 -0.00153 -0.00052 0.00006 115 2S -0.00640 -0.00339 -0.00250 -0.00226 0.00048 116 13 H 1S -0.00260 -0.00053 -0.00255 0.00039 0.00000 117 2S -0.00687 -0.00157 -0.00575 -0.00016 -0.00008 118 14 H 1S -0.00320 -0.00035 -0.00003 0.00021 -0.00001 119 2S -0.00831 -0.00039 -0.00333 -0.00074 -0.00021 120 15 Br 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 121 2S -0.00007 -0.00013 -0.00001 0.00001 -0.00000 122 3S 0.00020 0.00030 0.00012 -0.00001 0.00000 123 4S 0.00071 0.00094 0.00046 -0.00001 0.00000 124 5S -0.00182 -0.00130 -0.00189 -0.00041 0.00005 125 6S -0.00604 -0.00374 -0.00546 -0.00044 0.00020 126 7PX -0.00000 0.00001 -0.00000 0.00001 -0.00000 127 7PY 0.00002 0.00002 0.00002 0.00000 -0.00000 128 7PZ -0.00000 0.00000 -0.00001 -0.00000 0.00000 129 8PX 0.00018 -0.00031 -0.00004 -0.00026 0.00000 130 8PY -0.00044 -0.00123 -0.00085 -0.00027 -0.00000 131 8PZ 0.00012 0.00004 0.00022 -0.00002 -0.00000 132 9PX -0.00342 0.00368 0.00082 0.00356 -0.00003 133 9PY 0.00589 0.01700 0.00962 0.00423 0.00024 134 9PZ -0.00174 -0.00082 -0.00212 0.00060 0.00004 135 10PX -0.01034 0.00155 -0.00131 0.00518 -0.00013 136 10PY 0.00927 0.02378 0.00780 0.00647 0.00114 137 10PZ -0.00344 -0.00178 -0.00348 0.00201 0.00020 138 11XX -0.00017 -0.00026 -0.00014 0.00000 -0.00000 139 11YY -0.00041 -0.00059 -0.00011 0.00002 -0.00000 140 11ZZ -0.00005 -0.00008 0.00004 0.00002 -0.00000 141 11XY -0.00008 -0.00004 -0.00006 -0.00002 -0.00000 142 11XZ -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 143 11YZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 144 12XX -0.00016 -0.00007 0.00114 0.00026 -0.00003 145 12YY 0.00169 0.00135 0.00068 -0.00002 -0.00001 146 12ZZ -0.00114 -0.00054 -0.00062 -0.00000 -0.00000 147 12XY 0.00141 0.00067 0.00110 0.00037 -0.00003 148 12XZ -0.00029 0.00012 0.00002 -0.00007 -0.00000 149 12YZ 0.00010 0.00041 0.00018 0.00016 0.00000 150 16 H 1S -0.00390 -0.00034 -0.00201 -0.00419 0.00000 151 2S -0.00846 -0.00142 -0.00244 -0.01087 0.00011 152 17 H 1S 0.00002 -0.00016 -0.00004 -0.00012 0.00000 153 2S -0.00012 -0.00060 -0.00042 -0.00050 0.00001 154 18 H 1S 0.00009 -0.00002 0.00018 0.00011 -0.00000 155 2S 0.00100 -0.00000 0.00145 0.00098 -0.00000 156 19 H 1S -0.00003 -0.00005 -0.00009 -0.00001 0.00000 157 2S -0.00003 -0.00033 -0.00059 -0.00008 -0.00000 158 20 H 1S 0.00001 -0.00000 0.00000 -0.00000 0.00000 159 2S 0.00016 0.00001 0.00007 -0.00000 0.00000 56 57 58 59 60 56 4YY 0.00154 57 4ZZ -0.00009 0.00133 58 4XY -0.00000 -0.00000 0.00160 59 4XZ 0.00000 -0.00000 -0.00000 0.00076 60 4YZ 0.00000 0.00000 -0.00000 0.00000 0.00143 61 5 C 1S 0.00000 -0.00003 -0.00000 -0.00009 -0.00000 62 2S -0.00034 0.00049 0.00002 0.00144 -0.00000 63 2PX -0.00055 0.00154 0.00001 0.00078 0.00001 64 2PY 0.00001 0.00001 0.00088 0.00004 0.00072 65 2PZ -0.00043 -0.00092 0.00007 0.00065 -0.00003 66 3S -0.00133 0.00112 0.00002 0.00082 -0.00000 67 3PX -0.00102 0.00173 0.00000 0.00003 0.00001 68 3PY -0.00003 0.00004 0.00054 0.00001 0.00049 69 3PZ -0.00074 -0.00095 0.00003 0.00002 -0.00000 70 4XX -0.00001 -0.00005 -0.00000 -0.00001 -0.00002 71 4YY 0.00002 -0.00002 -0.00001 -0.00002 -0.00000 72 4ZZ -0.00001 0.00004 -0.00002 0.00002 0.00000 73 4XY -0.00000 0.00001 -0.00004 0.00000 -0.00004 74 4XZ -0.00003 -0.00009 0.00001 0.00006 0.00000 75 4YZ -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 76 6 C 1S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 77 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 78 2PX -0.00000 -0.00001 0.00002 0.00001 0.00001 79 2PY -0.00000 -0.00000 0.00000 0.00000 0.00000 80 2PZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 81 3S -0.00000 -0.00005 0.00004 -0.00001 0.00000 82 3PX 0.00003 -0.00018 0.00008 0.00001 0.00002 83 3PY 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 84 3PZ -0.00001 0.00002 0.00002 0.00000 0.00000 85 4XX -0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 87 4ZZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 88 4XY -0.00000 -0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 90 4YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 91 7 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 92 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 93 8 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 94 2S -0.00000 0.00002 0.00000 -0.00000 -0.00000 95 9 H 1S -0.00000 0.00014 0.00000 0.00001 -0.00000 96 2S 0.00003 0.00078 0.00000 -0.00003 -0.00000 97 10 H 1S 0.00002 -0.00000 0.00008 0.00001 0.00005 98 2S 0.00035 -0.00008 0.00026 -0.00005 0.00014 99 11 C 1S -0.00005 0.00000 -0.00009 -0.00000 -0.00002 100 2S 0.00091 -0.00031 0.00135 0.00005 0.00029 101 2PX 0.00144 -0.00025 -0.00008 -0.00004 0.00046 102 2PY -0.00143 -0.00060 0.00148 0.00026 0.00031 103 2PZ 0.00022 0.00003 0.00038 0.00031 0.00073 104 3S 0.00158 -0.00082 0.00081 0.00001 0.00018 105 3PX 0.00122 -0.00029 0.00007 0.00002 0.00011 106 3PY -0.00118 -0.00059 0.00017 0.00005 0.00003 107 3PZ 0.00020 -0.00020 0.00008 0.00025 0.00058 108 4XX -0.00005 0.00001 -0.00000 0.00001 0.00002 109 4YY 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 110 4ZZ 0.00001 0.00001 -0.00000 0.00000 0.00001 111 4XY -0.00007 -0.00004 0.00006 0.00000 -0.00004 112 4XZ -0.00007 0.00000 0.00001 -0.00001 -0.00001 113 4YZ 0.00000 0.00000 -0.00003 -0.00001 -0.00007 114 12 H 1S -0.00002 0.00001 0.00002 0.00004 0.00001 115 2S -0.00038 0.00015 -0.00001 0.00014 0.00002 116 13 H 1S 0.00005 -0.00000 0.00004 0.00001 0.00004 117 2S 0.00024 0.00004 0.00007 0.00004 0.00015 118 14 H 1S 0.00012 0.00001 -0.00001 -0.00000 0.00008 119 2S 0.00058 0.00013 -0.00003 -0.00000 0.00018 120 15 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 122 3S 0.00000 0.00000 0.00000 -0.00000 -0.00000 123 4S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 124 5S 0.00005 -0.00001 0.00010 0.00002 0.00002 125 6S -0.00021 0.00019 -0.00002 0.00002 0.00006 126 7PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 127 7PY -0.00000 -0.00000 0.00000 0.00000 0.00000 128 7PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 129 8PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 130 8PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 131 8PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 132 9PX 0.00039 -0.00005 0.00030 0.00000 0.00013 133 9PY 0.00007 -0.00008 0.00055 0.00010 0.00008 134 9PZ 0.00007 -0.00000 0.00005 0.00002 0.00001 135 10PX 0.00126 -0.00029 0.00022 0.00000 0.00022 136 10PY 0.00023 -0.00061 0.00056 0.00015 0.00010 137 10PZ 0.00016 -0.00013 0.00004 0.00012 0.00005 138 11XX -0.00000 -0.00000 -0.00000 0.00000 0.00000 139 11YY -0.00000 -0.00000 -0.00000 0.00000 0.00000 140 11ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 141 11XY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 142 11XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 143 11YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 144 12XX 0.00009 -0.00004 0.00004 0.00001 0.00001 145 12YY -0.00002 -0.00005 0.00002 0.00002 0.00000 146 12ZZ 0.00000 -0.00000 0.00001 0.00000 0.00000 147 12XY 0.00009 -0.00004 0.00014 0.00001 0.00001 148 12XZ 0.00008 -0.00001 0.00004 -0.00000 0.00000 149 12YZ 0.00002 -0.00000 0.00004 -0.00000 0.00000 150 16 H 1S -0.00002 0.00007 0.00001 0.00001 0.00002 151 2S -0.00037 0.00048 0.00003 0.00006 -0.00003 152 17 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 153 2S 0.00001 0.00000 -0.00001 -0.00000 -0.00001 154 18 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 155 2S -0.00001 0.00000 -0.00000 -0.00000 0.00000 156 19 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 157 2S 0.00000 0.00001 0.00000 -0.00000 0.00000 158 20 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 159 2S 0.00000 -0.00000 0.00000 -0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05144 62 2S -0.01167 0.30457 63 2PX 0.00000 0.00000 0.38226 64 2PY 0.00000 0.00000 0.00000 0.42187 65 2PZ 0.00000 0.00000 0.00000 -0.00000 0.39265 66 3S -0.03610 0.24019 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.09854 0.00000 0.00000 68 3PY 0.00000 0.00000 -0.00000 0.11558 -0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00000 0.10160 70 4XX -0.00121 -0.00402 0.00000 0.00000 0.00000 71 4YY -0.00142 -0.00049 0.00000 0.00000 0.00000 72 4ZZ -0.00137 -0.00125 0.00000 0.00000 0.00000 73 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 74 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00014 -0.00065 -0.00041 -0.00003 77 2S -0.00014 0.00372 0.01358 0.00843 0.00059 78 2PX -0.00079 0.01651 0.02585 0.02401 0.00151 79 2PY -0.00039 0.00847 0.02159 0.00526 0.00073 80 2PZ -0.00002 0.00048 0.00134 0.00061 -0.00007 81 3S 0.00034 0.00007 0.01227 0.00981 0.00052 82 3PX -0.00112 0.01414 0.00656 0.01245 0.00056 83 3PY -0.00039 0.00577 0.01028 -0.00179 0.00011 84 3PZ -0.00003 0.00040 0.00084 -0.00008 -0.00184 85 4XX -0.00004 0.00085 -0.00017 0.00146 0.00005 86 4YY -0.00001 0.00018 0.00060 -0.00047 0.00002 87 4ZZ 0.00000 -0.00025 -0.00047 -0.00020 0.00001 88 4XY -0.00007 0.00139 0.00161 0.00044 0.00011 89 4XZ -0.00000 0.00007 0.00003 0.00013 0.00062 90 4YZ -0.00000 0.00005 0.00009 -0.00000 0.00022 91 7 H 1S 0.00000 -0.00015 -0.00029 -0.00012 -0.00005 92 2S 0.00015 -0.00221 -0.00363 -0.00127 -0.00065 93 8 H 1S 0.00000 -0.00015 -0.00041 -0.00002 -0.00012 94 2S 0.00013 -0.00224 -0.00477 -0.00033 -0.00181 95 9 H 1S -0.00170 0.02764 0.01601 0.00314 0.07807 96 2S -0.00037 0.00807 0.00789 0.00175 0.04062 97 10 H 1S -0.00170 0.02725 0.00741 0.09046 0.00001 98 2S -0.00044 0.00801 0.00395 0.04884 -0.00000 99 11 C 1S -0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00003 -0.00008 -0.00004 -0.00005 101 2PX 0.00000 -0.00008 -0.00011 -0.00008 -0.00016 102 2PY 0.00000 -0.00002 -0.00011 0.00000 -0.00004 103 2PZ 0.00000 -0.00004 -0.00014 -0.00002 -0.00002 104 3S 0.00003 -0.00047 -0.00181 -0.00106 -0.00062 105 3PX 0.00005 -0.00076 -0.00055 -0.00023 -0.00120 106 3PY 0.00001 -0.00007 -0.00115 -0.00002 -0.00047 107 3PZ 0.00003 -0.00055 -0.00178 0.00019 0.00011 108 4XX -0.00000 0.00000 0.00001 0.00000 0.00002 109 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 110 4ZZ -0.00000 0.00000 0.00001 -0.00000 0.00000 111 4XY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 112 4XZ -0.00000 0.00001 0.00002 0.00001 0.00001 113 4YZ -0.00000 0.00000 0.00001 -0.00000 0.00000 114 12 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00000 0.00006 0.00015 0.00004 0.00013 116 13 H 1S 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 117 2S 0.00001 -0.00015 -0.00024 0.00001 -0.00011 118 14 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 119 2S 0.00000 -0.00002 0.00005 -0.00009 -0.00014 120 15 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 121 2S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 122 3S 0.00000 0.00000 0.00000 0.00000 -0.00000 123 4S -0.00000 0.00000 0.00000 0.00000 -0.00000 124 5S 0.00000 -0.00000 -0.00002 -0.00000 0.00000 125 6S 0.00000 0.00003 0.00016 0.00001 -0.00002 126 7PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 127 7PY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 128 7PZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 129 8PX -0.00000 0.00000 0.00000 0.00000 -0.00000 130 8PY -0.00000 0.00000 0.00000 0.00000 -0.00000 131 8PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 132 9PX 0.00000 -0.00001 -0.00005 -0.00002 0.00000 133 9PY 0.00000 -0.00000 -0.00004 -0.00001 0.00000 134 9PZ 0.00000 -0.00000 -0.00001 -0.00000 0.00000 135 10PX 0.00002 -0.00042 -0.00129 -0.00064 0.00012 136 10PY 0.00001 -0.00010 -0.00120 -0.00029 0.00013 137 10PZ 0.00001 -0.00013 -0.00023 -0.00009 0.00003 138 11XX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 139 11YY 0.00000 -0.00000 -0.00000 -0.00000 0.00000 140 11ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 141 11XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 142 11XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 143 11YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 144 12XX 0.00000 -0.00002 -0.00004 -0.00002 0.00001 145 12YY 0.00000 -0.00001 -0.00005 -0.00001 0.00000 146 12ZZ -0.00000 0.00000 -0.00001 -0.00000 -0.00000 147 12XY 0.00000 -0.00001 0.00002 -0.00000 -0.00001 148 12XZ -0.00000 0.00000 0.00002 0.00001 -0.00000 149 12YZ -0.00000 0.00000 0.00001 0.00000 -0.00000 150 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00000 0.00004 0.00008 0.00002 0.00019 152 17 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 153 2S 0.00000 -0.00000 -0.00001 -0.00000 0.00000 154 18 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00000 0.00000 0.00000 0.00000 0.00000 156 19 H 1S 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 157 2S 0.00001 -0.00020 -0.00004 -0.00029 0.00001 158 20 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00000 0.00007 0.00010 0.00020 0.00001 66 67 68 69 70 66 3S 0.32569 67 3PX 0.00000 0.08627 68 3PY 0.00000 0.00000 0.10076 69 3PZ 0.00000 0.00000 -0.00000 0.08702 70 4XX -0.00434 0.00000 0.00000 0.00000 0.00105 71 4YY 0.00167 0.00000 0.00000 0.00000 -0.00023 72 4ZZ -0.00067 0.00000 0.00000 0.00000 0.00008 73 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 75 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 76 6 C 1S 0.00048 -0.00073 -0.00049 -0.00004 -0.00004 77 2S -0.00061 0.01071 0.00676 0.00065 0.00075 78 2PX 0.02537 0.00675 0.01506 0.00135 -0.00103 79 2PY 0.00849 0.01578 -0.00214 0.00057 0.00130 80 2PZ 0.00007 0.00187 0.00060 0.00152 0.00009 81 3S -0.01846 0.00636 0.00645 0.00031 0.00139 82 3PX 0.02264 -0.00197 0.00946 0.00075 -0.00085 83 3PY 0.00391 0.00962 -0.00596 0.00017 0.00110 84 3PZ -0.00013 0.00158 0.00013 -0.00085 0.00007 85 4XX 0.00122 -0.00000 0.00123 0.00001 0.00003 86 4YY 0.00103 0.00051 -0.00073 0.00009 -0.00013 87 4ZZ -0.00136 -0.00088 -0.00040 -0.00007 0.00003 88 4XY 0.00088 0.00024 -0.00005 0.00003 -0.00003 89 4XZ 0.00007 -0.00001 0.00003 0.00033 -0.00000 90 4YZ 0.00005 0.00002 0.00000 0.00016 -0.00002 91 7 H 1S -0.00379 -0.00054 -0.00084 0.00034 0.00006 92 2S -0.01066 -0.00330 -0.00214 0.00010 0.00034 93 8 H 1S -0.00292 -0.00468 -0.00036 -0.00061 0.00006 94 2S -0.00789 -0.01188 -0.00070 -0.00284 0.00040 95 9 H 1S 0.03850 0.01379 0.00238 0.05338 -0.00030 96 2S 0.01082 0.01104 0.00208 0.04290 -0.00006 97 10 H 1S 0.04394 0.00368 0.06200 -0.00018 -0.00127 98 2S 0.01975 0.00289 0.05191 -0.00017 -0.00231 99 11 C 1S 0.00004 0.00005 0.00003 0.00003 -0.00000 100 2S -0.00068 -0.00068 -0.00061 -0.00052 0.00000 101 2PX -0.00234 -0.00104 -0.00091 -0.00173 0.00001 102 2PY 0.00014 -0.00081 0.00002 -0.00016 0.00001 103 2PZ -0.00150 -0.00080 0.00039 -0.00027 0.00001 104 3S -0.00130 -0.00360 -0.00316 -0.00142 0.00002 105 3PX -0.00520 -0.00110 -0.00112 -0.00280 0.00003 106 3PY 0.00112 -0.00169 0.00008 -0.00042 0.00005 107 3PZ -0.00357 -0.00255 0.00136 -0.00003 0.00004 108 4XX 0.00012 0.00008 0.00001 0.00015 -0.00000 109 4YY -0.00007 -0.00008 -0.00001 -0.00010 0.00000 110 4ZZ 0.00001 0.00011 -0.00000 0.00001 -0.00000 111 4XY -0.00003 -0.00001 0.00000 -0.00001 0.00000 112 4XZ 0.00009 0.00007 0.00005 0.00005 0.00000 113 4YZ -0.00001 0.00003 -0.00000 0.00001 0.00000 114 12 H 1S 0.00009 0.00008 0.00001 0.00009 -0.00000 115 2S 0.00109 0.00091 0.00024 0.00100 -0.00000 116 13 H 1S -0.00042 -0.00015 0.00009 -0.00007 -0.00000 117 2S -0.00171 0.00020 0.00050 -0.00044 -0.00002 118 14 H 1S -0.00017 0.00001 -0.00048 -0.00022 -0.00000 119 2S -0.00065 0.00002 -0.00103 -0.00029 -0.00001 120 15 Br 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 121 2S 0.00000 0.00000 0.00001 0.00000 0.00000 122 3S 0.00000 0.00001 -0.00002 -0.00001 -0.00000 123 4S 0.00000 0.00003 -0.00008 -0.00002 -0.00000 124 5S -0.00009 -0.00058 -0.00017 0.00007 -0.00000 125 6S -0.00018 0.00093 0.00015 -0.00002 -0.00000 126 7PX -0.00000 -0.00000 -0.00000 0.00000 0.00000 127 7PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 128 7PZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 129 8PX 0.00002 0.00006 0.00001 -0.00001 -0.00000 130 8PY 0.00001 0.00005 0.00003 -0.00001 -0.00000 131 8PZ 0.00001 0.00001 0.00000 0.00000 0.00000 132 9PX -0.00023 -0.00135 0.00007 0.00024 0.00000 133 9PY -0.00027 -0.00130 -0.00049 0.00026 0.00000 134 9PZ -0.00019 -0.00017 0.00002 -0.00007 -0.00000 135 10PX -0.00132 -0.00356 0.00032 0.00079 0.00009 136 10PY -0.00109 -0.00441 -0.00113 0.00093 0.00012 137 10PZ -0.00094 -0.00066 -0.00000 -0.00037 -0.00000 138 11XX -0.00001 -0.00001 0.00003 0.00001 0.00000 139 11YY 0.00000 0.00000 0.00004 0.00001 0.00000 140 11ZZ 0.00000 -0.00001 0.00004 0.00001 0.00000 141 11XY 0.00000 0.00000 -0.00000 -0.00000 0.00000 142 11XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 143 11YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 144 12XX -0.00016 -0.00035 0.00014 0.00007 0.00000 145 12YY -0.00010 -0.00041 -0.00001 0.00006 0.00000 146 12ZZ 0.00006 -0.00012 0.00004 0.00000 -0.00000 147 12XY -0.00014 -0.00003 -0.00005 -0.00001 0.00000 148 12XZ 0.00000 0.00009 0.00006 -0.00000 -0.00000 149 12YZ 0.00001 0.00006 0.00002 0.00000 0.00000 150 16 H 1S 0.00003 0.00006 0.00002 0.00011 0.00000 151 2S 0.00030 0.00056 0.00023 0.00139 0.00000 152 17 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 153 2S 0.00002 -0.00002 0.00008 0.00024 0.00000 154 18 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 155 2S 0.00009 0.00002 -0.00005 0.00004 -0.00000 156 19 H 1S -0.00012 -0.00003 -0.00008 -0.00002 0.00000 157 2S -0.00103 -0.00017 -0.00005 -0.00002 0.00002 158 20 H 1S 0.00007 0.00011 0.00011 0.00000 0.00000 159 2S 0.00092 0.00109 0.00141 0.00004 0.00000 71 72 73 74 75 71 4YY 0.00200 72 4ZZ -0.00023 0.00102 73 4XY -0.00000 -0.00000 0.00069 74 4XZ -0.00000 0.00000 -0.00000 0.00165 75 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00024 76 6 C 1S -0.00001 0.00000 -0.00006 -0.00000 -0.00000 77 2S 0.00014 -0.00020 0.00120 0.00006 0.00004 78 2PX 0.00085 -0.00036 0.00114 0.00011 0.00011 79 2PY -0.00049 -0.00009 0.00017 0.00016 -0.00000 80 2PZ 0.00004 0.00001 0.00013 0.00078 0.00027 81 3S 0.00004 -0.00054 0.00067 0.00003 0.00002 82 3PX 0.00093 -0.00063 0.00013 0.00002 0.00003 83 3PY -0.00079 -0.00010 -0.00001 0.00005 0.00000 84 3PZ 0.00010 -0.00007 0.00003 0.00064 0.00020 85 4XX -0.00011 0.00001 0.00001 0.00000 -0.00000 86 4YY 0.00004 -0.00001 -0.00002 0.00001 0.00000 87 4ZZ -0.00001 0.00001 -0.00001 0.00000 0.00000 88 4XY 0.00000 -0.00002 0.00003 -0.00001 -0.00000 89 4XZ -0.00002 -0.00000 -0.00001 -0.00010 -0.00001 90 4YZ 0.00001 0.00000 0.00000 -0.00000 0.00000 91 7 H 1S -0.00000 -0.00000 0.00002 0.00005 0.00001 92 2S -0.00007 -0.00003 0.00001 0.00019 0.00003 93 8 H 1S -0.00001 0.00001 -0.00000 0.00006 0.00000 94 2S -0.00037 0.00026 -0.00005 0.00023 0.00001 95 9 H 1S -0.00087 0.00352 0.00014 0.00280 0.00024 96 2S -0.00196 0.00288 0.00002 0.00051 0.00003 97 10 H 1S 0.00681 -0.00074 0.00087 -0.00000 -0.00001 98 2S 0.00540 -0.00171 0.00015 0.00000 0.00000 99 11 C 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 100 2S -0.00000 0.00000 0.00000 -0.00000 0.00000 101 2PX -0.00000 0.00001 0.00001 -0.00000 0.00001 102 2PY -0.00000 -0.00000 0.00001 0.00000 0.00000 103 2PZ 0.00000 -0.00000 0.00001 0.00000 0.00000 104 3S -0.00001 -0.00001 0.00006 -0.00004 0.00001 105 3PX 0.00002 0.00004 0.00005 -0.00002 0.00005 106 3PY -0.00001 -0.00002 0.00001 -0.00002 0.00000 107 3PZ 0.00007 -0.00006 0.00005 0.00001 -0.00000 108 4XX -0.00000 0.00000 -0.00000 0.00000 -0.00000 109 4YY -0.00000 0.00000 0.00000 -0.00000 0.00000 110 4ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 111 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 112 4XZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 113 4YZ -0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 115 2S 0.00000 -0.00000 -0.00000 0.00001 -0.00000 116 13 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 117 2S 0.00002 0.00001 -0.00001 -0.00001 -0.00000 118 14 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 119 2S -0.00000 0.00001 -0.00001 -0.00001 0.00000 120 15 Br 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 121 2S 0.00000 -0.00000 0.00000 0.00000 0.00000 122 3S -0.00000 0.00000 -0.00000 -0.00000 -0.00000 123 4S -0.00000 0.00000 -0.00000 -0.00000 0.00000 124 5S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 125 6S -0.00001 0.00001 -0.00000 -0.00000 -0.00000 126 7PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 127 7PY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 128 7PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 129 8PX -0.00000 0.00000 -0.00000 -0.00000 0.00000 130 8PY -0.00000 0.00000 -0.00000 -0.00000 -0.00000 131 8PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 132 9PX 0.00000 -0.00000 0.00000 0.00000 -0.00000 133 9PY 0.00000 -0.00000 0.00000 0.00000 0.00000 134 9PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 135 10PX 0.00013 -0.00015 0.00003 0.00000 -0.00000 136 10PY 0.00007 -0.00012 0.00001 0.00000 0.00000 137 10PZ 0.00002 -0.00001 0.00001 0.00000 -0.00000 138 11XX 0.00000 -0.00000 0.00000 0.00000 0.00000 139 11YY 0.00000 -0.00000 0.00000 -0.00000 0.00000 140 11ZZ -0.00000 -0.00000 0.00000 0.00000 0.00000 141 11XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 142 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 143 11YZ 0.00000 0.00000 0.00000 0.00000 -0.00000 144 12XX 0.00000 -0.00000 0.00000 0.00000 0.00000 145 12YY 0.00000 -0.00000 0.00000 0.00000 0.00000 146 12ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 147 12XY 0.00000 -0.00000 0.00000 0.00000 0.00000 148 12XZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 149 12YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 150 16 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 151 2S -0.00000 -0.00001 -0.00000 0.00001 -0.00000 152 17 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 153 2S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 154 18 H 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 156 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 157 2S -0.00005 0.00001 -0.00000 -0.00000 0.00000 158 20 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 159 2S -0.00001 0.00000 0.00000 0.00000 -0.00000 76 77 78 79 80 76 6 C 1S 2.05098 77 2S -0.01157 0.30245 78 2PX 0.00000 0.00000 0.38389 79 2PY 0.00000 0.00000 -0.00000 0.38201 80 2PZ 0.00000 0.00000 -0.00000 -0.00000 0.41981 81 3S -0.03441 0.23034 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09179 -0.00000 -0.00000 83 3PY 0.00000 0.00000 -0.00000 0.09245 -0.00000 84 3PZ 0.00000 0.00000 -0.00000 -0.00000 0.11734 85 4XX -0.00133 -0.00211 0.00000 0.00000 0.00000 86 4YY -0.00118 -0.00461 0.00000 0.00000 0.00000 87 4ZZ -0.00145 0.00057 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 -0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00177 0.02906 0.02663 0.00010 0.07224 92 2S -0.00082 0.01272 0.01448 0.00005 0.03941 93 8 H 1S -0.00170 0.02691 0.03357 0.01630 0.04803 94 2S -0.00050 0.00861 0.01953 0.01004 0.02889 95 9 H 1S 0.00000 -0.00011 -0.00021 -0.00002 -0.00020 96 2S 0.00008 -0.00143 -0.00324 0.00009 -0.00284 97 10 H 1S 0.00000 -0.00011 -0.00006 -0.00041 -0.00000 98 2S 0.00010 -0.00154 -0.00073 -0.00555 -0.00004 99 11 C 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 100 2S -0.00000 0.00000 0.00000 0.00000 0.00000 101 2PX -0.00000 0.00000 0.00000 0.00000 0.00000 102 2PY -0.00000 0.00000 0.00000 0.00000 0.00000 103 2PZ -0.00000 0.00000 0.00000 0.00000 -0.00000 104 3S -0.00000 0.00001 0.00006 0.00001 -0.00000 105 3PX -0.00000 0.00001 0.00004 -0.00001 0.00000 106 3PY -0.00000 0.00001 0.00007 0.00001 0.00000 107 3PZ -0.00000 0.00001 0.00003 0.00000 0.00000 108 4XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 109 4YY -0.00000 0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 111 4XY -0.00000 0.00000 0.00000 0.00000 -0.00000 112 4XZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 113 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 114 12 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 115 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 116 13 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 117 2S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 118 14 H 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 119 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 120 15 Br 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 121 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 122 3S 0.00000 -0.00000 -0.00000 0.00000 0.00000 123 4S 0.00000 -0.00000 -0.00000 0.00000 0.00000 124 5S -0.00000 0.00000 0.00000 0.00000 -0.00000 125 6S 0.00000 -0.00001 -0.00003 -0.00001 0.00000 126 7PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 127 7PY 0.00000 0.00000 0.00000 -0.00000 0.00000 128 7PZ 0.00000 0.00000 -0.00000 0.00000 0.00000 129 8PX 0.00000 -0.00000 -0.00000 0.00000 -0.00000 130 8PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 131 8PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 132 9PX -0.00000 0.00000 0.00000 -0.00000 -0.00000 133 9PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 134 9PZ -0.00000 0.00000 -0.00000 0.00000 0.00000 135 10PX -0.00000 0.00005 0.00011 -0.00004 0.00000 136 10PY -0.00000 0.00001 0.00005 0.00001 -0.00000 137 10PZ -0.00000 0.00000 0.00000 0.00000 0.00000 138 11XX -0.00000 0.00000 0.00000 0.00000 -0.00000 139 11YY 0.00000 0.00000 0.00000 0.00000 -0.00000 140 11ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 141 11XY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 142 11XZ -0.00000 0.00000 0.00000 0.00000 0.00000 143 11YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 144 12XX 0.00000 0.00000 0.00000 0.00000 -0.00000 145 12YY -0.00000 0.00000 0.00000 -0.00000 -0.00000 146 12ZZ -0.00000 0.00000 0.00000 0.00000 0.00000 147 12XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 148 12XZ 0.00000 -0.00000 0.00000 0.00000 0.00000 149 12YZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 150 16 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 151 2S -0.00000 0.00000 0.00000 0.00000 -0.00001 152 17 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00001 153 2S 0.00000 -0.00012 -0.00007 -0.00022 0.00010 154 18 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00000 0.00007 0.00004 0.00017 0.00013 156 19 H 1S 0.00000 -0.00013 -0.00011 -0.00039 -0.00002 157 2S 0.00012 -0.00196 -0.00182 -0.00512 -0.00039 158 20 H 1S 0.00000 -0.00013 -0.00003 -0.00037 -0.00003 159 2S 0.00013 -0.00195 -0.00053 -0.00472 -0.00048 81 82 83 84 85 81 3S 0.29232 82 3PX 0.00000 0.07043 83 3PY 0.00000 -0.00000 0.07245 84 3PZ 0.00000 -0.00000 -0.00000 0.10317 85 4XX -0.00126 0.00000 0.00000 0.00000 0.00058 86 4YY -0.00411 0.00000 0.00000 0.00000 -0.00004 87 4ZZ 0.00182 0.00000 0.00000 0.00000 0.00003 88 4XY -0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ -0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 91 7 H 1S 0.03795 0.01758 0.00005 0.04935 -0.00028 92 2S 0.01724 0.01519 0.00003 0.04238 -0.00019 93 8 H 1S 0.04226 0.01813 0.01163 0.03480 -0.00000 94 2S 0.02042 0.01655 0.01128 0.03237 0.00024 95 9 H 1S -0.00120 -0.00148 0.00010 -0.00218 0.00002 96 2S -0.00208 -0.00482 0.00091 -0.00685 0.00009 97 10 H 1S -0.00212 -0.00035 -0.00357 0.00013 -0.00001 98 2S -0.00537 -0.00090 -0.01038 0.00023 -0.00029 99 11 C 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 100 2S 0.00001 0.00003 0.00002 -0.00000 -0.00000 101 2PX 0.00001 0.00005 0.00002 -0.00001 -0.00000 102 2PY 0.00001 0.00004 0.00001 -0.00001 -0.00000 103 2PZ 0.00002 0.00004 0.00001 0.00000 -0.00000 104 3S 0.00012 0.00062 0.00016 -0.00001 0.00000 105 3PX 0.00009 0.00029 -0.00001 -0.00005 -0.00000 106 3PY 0.00009 0.00044 0.00009 -0.00001 -0.00000 107 3PZ 0.00021 0.00039 0.00004 -0.00000 -0.00000 108 4XX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 109 4YY 0.00000 0.00000 0.00000 0.00000 -0.00000 110 4ZZ 0.00000 -0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 112 4XZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 113 4YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 114 12 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 115 2S -0.00002 -0.00006 -0.00002 -0.00001 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 117 2S 0.00005 0.00005 0.00001 0.00001 -0.00000 118 14 H 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 119 2S -0.00007 -0.00008 0.00001 0.00003 0.00000 120 15 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 121 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 3S 0.00000 0.00000 0.00000 0.00000 0.00000 123 4S 0.00000 0.00001 0.00000 0.00000 0.00000 124 5S 0.00001 0.00006 0.00001 -0.00000 -0.00000 125 6S -0.00006 -0.00014 -0.00008 0.00001 0.00000 126 7PX 0.00000 0.00000 0.00000 -0.00000 0.00000 127 7PY 0.00000 0.00000 -0.00000 -0.00000 0.00000 128 7PZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 129 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 8PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 131 8PZ 0.00000 0.00000 0.00000 -0.00000 0.00000 132 9PX -0.00008 -0.00008 -0.00003 -0.00002 -0.00000 133 9PY 0.00001 0.00003 0.00000 -0.00000 -0.00000 134 9PZ -0.00000 -0.00001 -0.00000 0.00001 -0.00000 135 10PX -0.00106 -0.00071 -0.00031 -0.00012 -0.00000 136 10PY 0.00007 0.00025 0.00007 -0.00001 -0.00000 137 10PZ -0.00002 -0.00006 -0.00001 0.00009 -0.00000 138 11XX -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 139 11YY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 140 11ZZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 11XY 0.00000 0.00000 0.00000 -0.00000 0.00000 142 11XZ 0.00000 0.00000 0.00000 0.00000 -0.00000 143 11YZ -0.00000 -0.00000 -0.00000 0.00000 -0.00000 144 12XX -0.00006 -0.00010 -0.00000 -0.00001 -0.00000 145 12YY -0.00000 0.00001 0.00000 -0.00000 -0.00000 146 12ZZ -0.00000 0.00001 0.00000 -0.00000 -0.00000 147 12XY -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 148 12XZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 149 12YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 150 16 H 1S 0.00000 -0.00000 -0.00000 -0.00001 0.00000 151 2S -0.00002 -0.00009 -0.00001 -0.00018 0.00000 152 17 H 1S -0.00025 0.00005 -0.00000 -0.00049 -0.00000 153 2S -0.00144 -0.00008 -0.00051 -0.00034 0.00000 154 18 H 1S 0.00007 0.00002 0.00013 0.00005 -0.00000 155 2S 0.00100 0.00029 0.00132 0.00090 -0.00000 156 19 H 1S -0.00271 -0.00100 -0.00401 -0.00003 0.00000 157 2S -0.00722 -0.00336 -0.01091 -0.00064 0.00010 158 20 H 1S -0.00280 -0.00001 -0.00202 -0.00018 -0.00000 159 2S -0.00787 -0.00061 -0.00657 -0.00066 0.00002 86 87 88 89 90 86 4YY 0.00120 87 4ZZ -0.00016 0.00106 88 4XY 0.00000 -0.00000 0.00110 89 4XZ 0.00000 -0.00000 -0.00000 0.00152 90 4YZ 0.00000 -0.00000 0.00000 -0.00000 0.00074 91 7 H 1S -0.00099 0.00362 -0.00000 0.00334 0.00000 92 2S -0.00208 0.00309 -0.00000 0.00064 -0.00000 93 8 H 1S -0.00075 0.00119 0.00106 0.00281 0.00151 94 2S -0.00086 0.00113 0.00021 0.00062 0.00031 95 9 H 1S -0.00000 0.00001 -0.00000 0.00006 0.00001 96 2S -0.00010 0.00013 -0.00007 0.00028 -0.00000 97 10 H 1S 0.00008 -0.00000 0.00001 -0.00000 0.00000 98 2S 0.00062 -0.00004 -0.00003 -0.00001 0.00002 99 11 C 1S 0.00000 0.00000 -0.00000 0.00000 0.00000 100 2S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 101 2PX -0.00000 0.00000 -0.00000 -0.00000 -0.00000 102 2PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 103 2PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 104 3S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 105 3PX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 106 3PY 0.00000 -0.00000 0.00000 -0.00000 -0.00000 107 3PZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 108 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 109 4YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 110 4ZZ -0.00000 0.00000 -0.00000 0.00000 0.00000 111 4XY -0.00000 -0.00000 0.00000 0.00000 -0.00000 112 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 113 4YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00000 0.00000 0.00000 116 13 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 117 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 118 14 H 1S -0.00000 0.00000 -0.00000 -0.00000 0.00000 119 2S -0.00000 0.00000 -0.00000 -0.00000 0.00000 120 15 Br 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 122 3S -0.00000 -0.00000 0.00000 0.00000 0.00000 123 4S -0.00000 -0.00000 0.00000 0.00000 0.00000 124 5S 0.00000 -0.00000 -0.00000 0.00000 0.00000 125 6S -0.00000 0.00000 0.00000 -0.00000 -0.00000 126 7PX -0.00000 -0.00000 0.00000 0.00000 0.00000 127 7PY 0.00000 -0.00000 0.00000 0.00000 0.00000 128 7PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 129 8PX -0.00000 0.00000 0.00000 0.00000 -0.00000 130 8PY -0.00000 0.00000 0.00000 -0.00000 -0.00000 131 8PZ -0.00000 0.00000 0.00000 0.00000 0.00000 132 9PX 0.00000 0.00000 -0.00000 -0.00000 0.00000 133 9PY 0.00000 -0.00000 -0.00000 0.00000 0.00000 134 9PZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 135 10PX 0.00001 0.00000 -0.00000 -0.00000 -0.00000 136 10PY 0.00000 -0.00000 0.00000 0.00000 -0.00000 137 10PZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 138 11XX 0.00000 0.00000 -0.00000 -0.00000 0.00000 139 11YY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 140 11ZZ 0.00000 0.00000 -0.00000 0.00000 0.00000 141 11XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 142 11XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 143 11YZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 144 12XX 0.00000 0.00000 -0.00000 0.00000 0.00000 145 12YY 0.00000 -0.00000 0.00000 0.00000 -0.00000 146 12ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 147 12XY 0.00000 0.00000 0.00000 -0.00000 -0.00000 148 12XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 149 12YZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 150 16 H 1S -0.00000 0.00000 0.00000 0.00000 0.00000 151 2S -0.00000 0.00000 0.00000 0.00000 0.00000 152 17 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 153 2S 0.00000 0.00002 0.00000 -0.00001 -0.00003 154 18 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 155 2S 0.00000 -0.00001 0.00000 -0.00000 -0.00000 156 19 H 1S 0.00004 -0.00000 0.00004 0.00000 0.00002 157 2S 0.00008 -0.00001 0.00017 0.00003 0.00009 158 20 H 1S 0.00007 -0.00000 0.00003 0.00000 0.00001 159 2S 0.00029 -0.00008 0.00014 0.00001 0.00004 91 92 93 94 95 91 7 H 1S 0.21189 92 2S 0.09442 0.10824 93 8 H 1S -0.00042 -0.00541 0.21253 94 2S -0.00659 -0.01558 0.10272 0.13119 95 9 H 1S -0.00002 -0.00091 0.00000 0.00032 0.20838 96 2S -0.00111 -0.00414 0.00037 0.00333 0.08681 97 10 H 1S -0.00000 -0.00006 -0.00002 -0.00072 -0.00032 98 2S -0.00005 -0.00001 -0.00084 -0.00295 -0.00508 99 11 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 100 2S -0.00000 -0.00000 0.00000 0.00000 0.00000 101 2PX -0.00000 -0.00000 0.00000 0.00001 0.00000 102 2PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 103 2PZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 104 3S -0.00000 -0.00002 -0.00000 -0.00009 0.00002 105 3PX -0.00000 -0.00003 -0.00000 -0.00001 0.00010 106 3PY -0.00000 -0.00002 -0.00000 -0.00003 0.00003 107 3PZ -0.00000 -0.00001 -0.00000 -0.00002 -0.00035 108 4XX 0.00000 0.00000 -0.00000 -0.00000 -0.00000 109 4YY -0.00000 -0.00000 0.00000 0.00000 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4XY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 112 4XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 115 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00001 116 13 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 117 2S -0.00000 -0.00000 0.00000 0.00000 0.00008 118 14 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 119 2S -0.00000 -0.00000 0.00000 0.00008 0.00001 120 15 Br 1S -0.00000 0.00000 0.00000 0.00000 0.00000 121 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 122 3S -0.00000 0.00000 0.00000 0.00000 0.00000 123 4S -0.00000 0.00000 0.00000 0.00000 0.00000 124 5S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 125 6S -0.00000 -0.00000 0.00000 0.00004 0.00013 126 7PX -0.00000 -0.00000 -0.00000 0.00000 -0.00000 127 7PY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 128 7PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 129 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 8PZ -0.00000 0.00000 -0.00000 -0.00000 0.00000 132 9PX -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 133 9PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 134 9PZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 135 10PX -0.00000 -0.00014 0.00000 0.00002 -0.00089 136 10PY -0.00000 -0.00001 -0.00000 -0.00002 -0.00083 137 10PZ 0.00000 -0.00001 0.00000 0.00001 -0.00023 138 11XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 139 11YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 140 11ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 141 11XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 142 11XZ -0.00000 -0.00000 0.00000 0.00000 -0.00000 143 11YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 144 12XX 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 145 12YY 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 146 12ZZ 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 147 12XY 0.00000 -0.00000 0.00000 0.00000 0.00000 148 12XZ 0.00000 0.00000 -0.00000 -0.00000 0.00001 149 12YZ 0.00000 0.00000 -0.00000 -0.00000 0.00001 150 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 151 2S 0.00000 0.00001 -0.00000 -0.00007 -0.00000 152 17 H 1S 0.00000 0.00000 -0.00000 0.00032 -0.00000 153 2S -0.00000 -0.00005 0.00039 0.00357 0.00000 154 18 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 155 2S -0.00000 -0.00011 0.00001 0.00001 0.00000 156 19 H 1S -0.00001 -0.00048 0.00000 0.00040 0.00000 157 2S -0.00048 -0.00218 0.00038 0.00406 0.00013 158 20 H 1S -0.00001 -0.00041 -0.00001 -0.00056 0.00000 159 2S -0.00040 -0.00157 -0.00059 -0.00257 -0.00000 96 97 98 99 100 96 2S 0.09698 97 10 H 1S -0.00499 0.20984 98 2S -0.01152 0.09134 0.10563 99 11 C 1S -0.00000 0.00000 0.00002 2.05103 100 2S 0.00008 -0.00001 -0.00037 -0.01160 0.29991 101 2PX 0.00018 -0.00004 -0.00053 0.00000 0.00000 102 2PY -0.00001 -0.00000 -0.00001 0.00000 0.00000 103 2PZ -0.00007 -0.00001 -0.00018 0.00000 0.00000 104 3S 0.00029 -0.00065 -0.00215 -0.03462 0.23792 105 3PX 0.00062 -0.00034 0.00002 0.00000 0.00000 106 3PY 0.00010 -0.00000 -0.00003 0.00000 0.00000 107 3PZ -0.00112 0.00023 0.00045 0.00000 0.00000 108 4XX -0.00001 0.00000 0.00001 -0.00148 -0.00015 109 4YY 0.00001 -0.00000 -0.00001 -0.00134 -0.00250 110 4ZZ 0.00000 -0.00000 0.00000 -0.00151 0.00052 111 4XY -0.00000 -0.00000 -0.00000 0.00000 -0.00000 112 4XZ -0.00001 0.00000 -0.00001 -0.00000 0.00000 113 4YZ 0.00000 -0.00000 -0.00000 -0.00000 0.00000 114 12 H 1S -0.00001 0.00000 0.00000 -0.00181 0.02909 115 2S -0.00021 0.00002 0.00018 -0.00068 0.01080 116 13 H 1S -0.00001 -0.00000 0.00013 -0.00178 0.02888 117 2S 0.00064 0.00008 0.00091 -0.00065 0.01114 118 14 H 1S 0.00002 -0.00000 0.00009 -0.00162 0.02634 119 2S 0.00018 -0.00005 0.00082 -0.00029 0.00735 120 15 Br 1S -0.00000 -0.00000 -0.00000 0.00000 0.00000 121 2S 0.00001 0.00000 0.00000 0.00000 -0.00000 122 3S -0.00002 -0.00000 -0.00000 0.00000 0.00000 123 4S -0.00005 -0.00000 -0.00000 -0.00000 0.00000 124 5S -0.00020 0.00000 0.00001 0.00000 -0.00000 125 6S 0.00115 -0.00000 -0.00007 0.00000 0.00003 126 7PX -0.00000 0.00000 0.00000 0.00000 0.00000 127 7PY -0.00000 0.00000 0.00000 0.00000 -0.00000 128 7PZ -0.00000 0.00000 0.00000 0.00000 0.00000 129 8PX 0.00003 -0.00000 -0.00000 0.00000 -0.00000 130 8PY 0.00002 -0.00000 -0.00000 -0.00000 0.00000 131 8PZ -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 132 9PX -0.00075 0.00000 0.00006 -0.00000 0.00000 133 9PY -0.00050 0.00000 0.00004 0.00000 -0.00003 134 9PZ 0.00022 0.00000 0.00001 -0.00000 0.00000 135 10PX -0.00276 0.00004 0.00075 -0.00001 0.00014 136 10PY -0.00236 0.00005 0.00063 0.00006 -0.00121 137 10PZ 0.00076 0.00001 0.00013 -0.00000 0.00006 138 11XX 0.00003 0.00000 0.00000 0.00000 -0.00000 139 11YY 0.00002 0.00000 0.00000 0.00000 -0.00000 140 11ZZ 0.00002 0.00000 0.00000 0.00000 -0.00000 141 11XY -0.00000 0.00000 -0.00000 -0.00000 0.00000 142 11XZ -0.00000 0.00000 0.00000 -0.00000 0.00000 143 11YZ -0.00000 0.00000 0.00000 0.00000 0.00000 144 12XX -0.00004 0.00000 0.00003 0.00000 -0.00000 145 12YY -0.00006 0.00000 0.00002 -0.00000 -0.00001 146 12ZZ -0.00010 0.00000 0.00000 0.00000 -0.00000 147 12XY 0.00003 0.00000 0.00001 0.00000 -0.00001 148 12XZ 0.00011 -0.00000 -0.00000 0.00000 -0.00000 149 12YZ 0.00005 -0.00000 -0.00000 0.00000 -0.00000 150 16 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00001 151 2S -0.00010 -0.00000 -0.00005 0.00001 -0.00019 152 17 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 153 2S 0.00001 -0.00000 -0.00000 0.00000 0.00000 154 18 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 155 2S 0.00001 0.00000 0.00001 0.00000 -0.00000 156 19 H 1S 0.00015 0.00000 0.00000 0.00000 -0.00000 157 2S 0.00166 -0.00000 -0.00000 0.00000 0.00000 158 20 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 159 2S -0.00004 -0.00000 -0.00010 -0.00000 0.00000 101 102 103 104 105 101 2PX 0.40867 102 2PY -0.00000 0.38417 103 2PZ 0.00000 0.00000 0.42000 104 3S 0.00000 0.00000 0.00000 0.31158 105 3PX 0.10592 -0.00000 0.00000 0.00000 0.08702 106 3PY -0.00000 0.09319 0.00000 0.00000 -0.00000 107 3PZ 0.00000 0.00000 0.11913 0.00000 0.00000 108 4XX 0.00000 0.00000 0.00000 0.00066 0.00000 109 4YY 0.00000 0.00000 0.00000 -0.00217 0.00000 110 4ZZ 0.00000 0.00000 0.00000 0.00180 0.00000 111 4XY 0.00000 0.00000 0.00000 -0.00000 0.00000 112 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.06263 0.00451 0.03202 0.04276 0.03975 115 2S 0.03215 0.00215 0.01640 0.01732 0.03199 116 13 H 1S 0.00748 0.02381 0.06678 0.04288 0.00441 117 2S 0.00388 0.01207 0.03308 0.01973 0.00361 118 14 H 1S 0.03514 0.03524 0.02510 0.03700 0.02637 119 2S 0.01865 0.01877 0.01353 0.00950 0.02174 120 15 Br 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 121 2S -0.00000 -0.00000 -0.00000 0.00000 0.00000 122 3S 0.00000 0.00000 0.00000 -0.00000 -0.00000 123 4S 0.00000 0.00000 0.00000 -0.00001 -0.00000 124 5S -0.00000 -0.00001 -0.00000 -0.00015 -0.00009 125 6S -0.00002 -0.00001 -0.00013 -0.00007 -0.00004 126 7PX -0.00000 0.00000 -0.00000 0.00000 0.00000 127 7PY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 128 7PZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 129 8PX 0.00000 -0.00000 0.00000 -0.00001 -0.00000 130 8PY 0.00000 0.00000 0.00000 0.00006 0.00002 131 8PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 132 9PX 0.00000 0.00000 -0.00000 0.00018 0.00017 133 9PY -0.00002 -0.00012 -0.00003 -0.00165 -0.00041 134 9PZ -0.00000 -0.00000 0.00000 -0.00003 -0.00002 135 10PX 0.00012 0.00014 -0.00011 0.00097 0.00115 136 10PY -0.00049 -0.00295 -0.00083 -0.00767 -0.00153 137 10PZ -0.00006 0.00005 0.00001 -0.00014 -0.00001 138 11XX -0.00000 -0.00000 -0.00000 0.00001 0.00000 139 11YY -0.00000 -0.00000 -0.00000 0.00001 -0.00000 140 11ZZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 141 11XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 142 11XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 143 11YZ -0.00000 -0.00000 0.00000 -0.00000 -0.00000 144 12XX 0.00000 -0.00002 -0.00000 0.00000 -0.00000 145 12YY -0.00001 0.00008 0.00003 -0.00010 0.00004 146 12ZZ -0.00000 -0.00001 -0.00000 -0.00000 -0.00003 147 12XY 0.00000 -0.00004 -0.00000 -0.00013 0.00005 148 12XZ 0.00000 -0.00001 0.00000 -0.00000 0.00002 149 12YZ 0.00000 -0.00000 -0.00000 -0.00009 0.00001 150 16 H 1S -0.00000 -0.00002 -0.00000 -0.00037 0.00000 151 2S -0.00005 -0.00071 0.00025 -0.00081 -0.00008 152 17 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 153 2S 0.00000 -0.00000 0.00000 -0.00003 0.00000 154 18 H 1S -0.00000 -0.00000 0.00000 -0.00000 -0.00000 155 2S -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 156 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 157 2S -0.00000 0.00000 0.00000 -0.00001 -0.00001 158 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 -0.00000 106 107 108 109 110 106 3PY 0.07432 107 3PZ 0.00000 0.10736 108 4XX 0.00000 0.00000 0.00070 109 4YY 0.00000 0.00000 -0.00002 0.00060 110 4ZZ 0.00000 0.00000 -0.00002 -0.00003 0.00081 111 4XY 0.00000 0.00000 -0.00000 0.00000 -0.00000 112 4XZ 0.00000 0.00000 -0.00000 0.00000 0.00000 113 4YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 114 12 H 1S 0.00403 0.02193 0.00197 -0.00076 0.00019 115 2S 0.00297 0.01720 0.00177 -0.00147 0.00017 116 13 H 1S 0.01495 0.04765 -0.00097 -0.00031 0.00324 117 2S 0.01179 0.03646 -0.00177 -0.00018 0.00251 118 14 H 1S 0.02206 0.01750 0.00091 -0.00023 -0.00029 119 2S 0.01821 0.01413 0.00092 -0.00006 -0.00049 120 15 Br 1S -0.00000 -0.00000 0.00000 -0.00000 0.00000 121 2S 0.00003 0.00001 -0.00000 0.00000 -0.00000 122 3S -0.00005 -0.00001 0.00000 -0.00000 0.00000 123 4S -0.00016 -0.00003 0.00000 -0.00000 0.00000 124 5S -0.00032 -0.00001 0.00000 -0.00000 -0.00000 125 6S 0.00058 -0.00063 0.00001 -0.00003 -0.00000 126 7PX -0.00000 -0.00000 0.00000 0.00000 0.00000 127 7PY -0.00000 -0.00000 0.00000 0.00000 0.00000 128 7PZ -0.00000 0.00000 0.00000 0.00000 0.00000 129 8PX 0.00001 0.00001 0.00000 -0.00000 -0.00000 130 8PY 0.00012 0.00000 0.00000 -0.00000 -0.00000 131 8PZ 0.00001 0.00000 -0.00000 -0.00000 0.00000 132 9PX -0.00017 -0.00019 -0.00000 0.00000 0.00000 133 9PY -0.00232 -0.00004 -0.00000 0.00001 0.00000 134 9PZ -0.00023 -0.00007 0.00000 0.00000 -0.00000 135 10PX -0.00025 -0.00071 -0.00000 0.00000 -0.00000 136 10PY -0.00673 -0.00050 -0.00004 0.00012 -0.00000 137 10PZ -0.00037 -0.00062 0.00001 0.00000 -0.00000 138 11XX 0.00008 0.00002 -0.00000 0.00000 -0.00000 139 11YY 0.00006 0.00002 0.00000 0.00000 0.00000 140 11ZZ 0.00007 0.00001 -0.00000 0.00000 -0.00000 141 11XY 0.00000 0.00000 0.00000 -0.00000 0.00000 142 11XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 143 11YZ -0.00000 0.00000 0.00000 0.00000 0.00000 144 12XX -0.00015 0.00001 -0.00000 0.00000 0.00000 145 12YY 0.00063 0.00039 -0.00000 0.00001 -0.00000 146 12ZZ 0.00001 0.00002 -0.00000 0.00000 -0.00000 147 12XY -0.00025 -0.00001 -0.00000 0.00000 0.00000 148 12XZ -0.00005 -0.00000 -0.00000 0.00000 -0.00000 149 12YZ -0.00011 -0.00001 -0.00000 0.00000 -0.00000 150 16 H 1S -0.00040 0.00012 -0.00000 -0.00000 0.00000 151 2S -0.00123 0.00144 0.00001 -0.00006 0.00003 152 17 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 153 2S -0.00009 0.00002 -0.00000 0.00000 0.00000 154 18 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 155 2S -0.00005 -0.00000 -0.00000 0.00000 0.00000 156 19 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 -0.00000 -0.00000 0.00000 0.00000 158 20 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00000 159 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 111 112 113 114 115 111 4XY 0.00112 112 4XZ -0.00000 0.00127 113 4YZ 0.00000 -0.00000 0.00096 114 12 H 1S 0.00054 0.00316 0.00023 0.20906 115 2S 0.00008 0.00057 0.00003 0.08655 0.09406 116 13 H 1S 0.00016 0.00074 0.00243 -0.00039 -0.00504 117 2S 0.00004 0.00013 0.00042 -0.00479 -0.01127 118 14 H 1S 0.00213 0.00176 0.00121 -0.00034 -0.00449 119 2S 0.00038 0.00031 0.00025 -0.00487 -0.00992 120 15 Br 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 121 2S 0.00000 0.00000 0.00000 -0.00000 0.00000 122 3S -0.00000 -0.00000 -0.00000 0.00000 -0.00001 123 4S -0.00000 -0.00000 -0.00000 0.00000 -0.00002 124 5S 0.00000 0.00000 0.00000 -0.00000 -0.00008 125 6S 0.00000 -0.00000 0.00000 0.00007 0.00038 126 7PX 0.00000 -0.00000 0.00000 -0.00000 0.00000 127 7PY 0.00000 0.00000 0.00000 -0.00000 0.00000 128 7PZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 129 8PX -0.00000 0.00000 -0.00000 0.00000 -0.00000 130 8PY -0.00000 -0.00000 -0.00000 0.00000 0.00000 131 8PZ -0.00000 0.00000 -0.00000 0.00000 -0.00000 132 9PX -0.00000 0.00000 0.00000 -0.00000 0.00003 133 9PY 0.00000 0.00000 0.00001 -0.00001 -0.00009 134 9PZ 0.00000 -0.00000 0.00000 -0.00000 0.00015 135 10PX -0.00001 0.00000 0.00001 -0.00001 0.00013 136 10PY 0.00010 0.00001 0.00014 -0.00066 -0.00031 137 10PZ 0.00000 0.00000 -0.00000 0.00001 0.00088 138 11XX 0.00000 0.00000 0.00000 -0.00000 0.00001 139 11YY 0.00000 0.00000 0.00000 -0.00000 0.00001 140 11ZZ 0.00000 0.00000 0.00000 -0.00000 0.00001 141 11XY -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 142 11XZ -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 143 11YZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 144 12XX -0.00000 -0.00000 0.00000 -0.00000 -0.00003 145 12YY -0.00000 0.00000 0.00000 -0.00001 -0.00004 146 12ZZ 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 147 12XY -0.00000 -0.00000 0.00000 0.00000 0.00002 148 12XZ -0.00000 -0.00000 0.00000 0.00000 0.00001 149 12YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 150 16 H 1S -0.00000 -0.00000 0.00000 -0.00000 0.00020 151 2S -0.00000 -0.00000 0.00000 0.00052 0.00261 152 17 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00000 153 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 154 18 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 155 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 156 19 H 1S -0.00000 -0.00000 -0.00000 -0.00000 0.00000 157 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 158 20 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 159 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 116 117 118 119 120 116 13 H 1S 0.20698 117 2S 0.08377 0.08855 118 14 H 1S -0.00029 -0.00421 0.20549 119 2S -0.00486 -0.01051 0.08678 0.09698 120 15 Br 1S 0.00000 0.00000 -0.00000 -0.00000 2.39676 121 2S -0.00000 -0.00000 0.00000 0.00000 -0.50357 122 3S 0.00000 0.00000 -0.00000 -0.00000 0.07185 123 4S 0.00000 0.00000 -0.00000 -0.00000 0.06078 124 5S -0.00000 0.00000 0.00000 0.00001 0.00394 125 6S -0.00003 -0.00018 0.00000 0.00005 0.00187 126 7PX -0.00000 -0.00000 0.00000 -0.00000 0.00000 127 7PY -0.00000 -0.00000 0.00000 0.00000 0.00000 128 7PZ -0.00000 -0.00000 0.00000 0.00000 0.00000 129 8PX 0.00000 0.00000 -0.00000 0.00000 0.00000 130 8PY 0.00000 0.00001 -0.00000 -0.00000 0.00000 131 8PZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 132 9PX -0.00000 -0.00002 0.00000 -0.00000 0.00000 133 9PY -0.00000 -0.00038 0.00000 0.00016 0.00000 134 9PZ -0.00000 -0.00000 0.00000 0.00001 0.00000 135 10PX -0.00003 -0.00018 0.00001 -0.00001 0.00000 136 10PY -0.00049 -0.00296 0.00014 0.00245 0.00000 137 10PZ -0.00000 -0.00000 0.00001 0.00007 0.00000 138 11XX -0.00000 -0.00000 0.00000 0.00000 -0.00964 139 11YY -0.00000 -0.00000 0.00000 0.00000 -0.00964 140 11ZZ -0.00000 -0.00000 0.00000 0.00000 -0.00964 141 11XY -0.00000 -0.00000 -0.00000 -0.00000 0.00000 142 11XZ -0.00000 0.00000 -0.00000 -0.00000 -0.00000 143 11YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 144 12XX -0.00000 0.00000 0.00000 0.00001 -0.00001 145 12YY 0.00000 0.00001 -0.00000 0.00001 -0.00001 146 12ZZ -0.00000 -0.00000 0.00000 0.00001 -0.00001 147 12XY -0.00000 0.00000 0.00000 0.00002 0.00000 148 12XZ 0.00000 -0.00000 0.00000 0.00000 -0.00000 149 12YZ -0.00000 0.00000 0.00000 0.00001 0.00000 150 16 H 1S 0.00000 0.00001 -0.00000 0.00000 0.00000 151 2S 0.00000 0.00006 0.00001 0.00010 -0.00000 152 17 H 1S -0.00000 -0.00000 0.00000 0.00000 -0.00000 153 2S -0.00000 -0.00000 0.00000 0.00001 -0.00000 154 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 156 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 158 20 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 159 2S 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 121 122 123 124 125 121 2S 4.74429 122 3S -1.87086 1.99673 123 4S -1.79408 2.63168 4.49813 124 5S -0.09799 0.04715 -0.00709 1.05104 125 6S -0.05145 0.05013 0.08565 0.58444 0.52872 126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 129 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 130 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 131 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 133 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 134 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 135 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 136 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 137 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 138 11XX 0.58504 -0.71962 -1.22317 -0.09758 -0.06820 139 11YY 0.58493 -0.71942 -1.22287 -0.09523 -0.07270 140 11ZZ 0.58491 -0.71947 -1.22260 -0.09554 -0.07182 141 11XY -0.00000 0.00000 -0.00000 0.00000 -0.00000 142 11XZ 0.00000 -0.00000 0.00000 -0.00000 0.00000 143 11YZ -0.00000 0.00000 0.00000 0.00000 -0.00000 144 12XX 0.00163 -0.00918 -0.04777 -0.01695 -0.04429 145 12YY 0.00163 -0.00916 -0.04759 -0.01933 -0.04227 146 12ZZ 0.00163 -0.00916 -0.04762 -0.01802 -0.04407 147 12XY -0.00000 0.00000 0.00000 -0.00000 0.00000 148 12XZ 0.00000 -0.00000 -0.00000 0.00000 -0.00000 149 12YZ -0.00000 0.00000 0.00000 -0.00000 0.00000 150 16 H 1S -0.00000 0.00000 0.00000 -0.00004 -0.00002 151 2S 0.00000 0.00001 0.00002 -0.00051 0.00164 152 17 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00001 153 2S 0.00000 -0.00000 -0.00000 0.00001 0.00018 154 18 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00006 155 2S 0.00000 -0.00000 -0.00001 -0.00001 -0.00040 156 19 H 1S -0.00000 0.00000 0.00000 -0.00000 0.00034 157 2S 0.00001 -0.00002 -0.00008 -0.00025 0.00229 158 20 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 159 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00004 126 127 128 129 130 126 7PX 2.30197 127 7PY 0.00000 2.30361 128 7PZ -0.00000 0.00000 2.30303 129 8PX -0.30737 -0.00000 0.00000 2.44444 130 8PY -0.00000 -0.30909 -0.00000 0.00000 2.45803 131 8PZ 0.00000 -0.00000 -0.30842 -0.00000 0.00000 132 9PX 0.00146 0.00000 -0.00000 -0.11019 -0.00000 133 9PY 0.00000 0.00175 0.00000 -0.00000 -0.11959 134 9PZ -0.00000 0.00000 0.00166 0.00000 -0.00000 135 10PX 0.00075 0.00000 -0.00000 -0.03148 -0.00000 136 10PY 0.00000 0.00078 0.00000 -0.00000 -0.03417 137 10PZ -0.00000 0.00000 0.00073 0.00000 -0.00000 138 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 145 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 146 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 148 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 151 2S 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 152 17 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 153 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 154 18 H 1S -0.00000 0.00000 -0.00000 0.00000 0.00000 155 2S -0.00000 0.00000 -0.00000 0.00002 -0.00001 156 19 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 157 2S -0.00000 0.00000 -0.00000 -0.00001 -0.00001 158 20 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00000 159 2S -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 131 132 133 134 135 131 8PZ 2.45189 132 9PX 0.00000 0.65371 133 9PY -0.00000 0.00000 0.69775 134 9PZ -0.11530 -0.00000 0.00000 0.67549 135 10PX 0.00000 0.31726 0.00000 -0.00000 0.36431 136 10PY -0.00000 0.00000 0.34825 0.00000 0.00000 137 10PZ -0.03174 -0.00000 0.00000 0.32280 -0.00000 138 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 139 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 140 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 141 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 142 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 145 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 146 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 147 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 148 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 150 16 H 1S 0.00000 0.00002 0.00001 -0.00029 0.00059 151 2S 0.00027 0.00068 0.00002 -0.00566 0.00304 152 17 H 1S -0.00000 0.00000 0.00000 0.00000 0.00015 153 2S -0.00000 0.00015 0.00000 0.00007 0.00219 154 18 H 1S 0.00000 -0.00000 -0.00000 -0.00000 -0.00056 155 2S 0.00000 -0.00059 0.00017 -0.00014 -0.00346 156 19 H 1S 0.00000 -0.00000 -0.00000 -0.00000 0.00026 157 2S 0.00000 0.00052 0.00027 -0.00003 0.00436 158 20 H 1S 0.00000 0.00000 -0.00000 -0.00000 0.00000 159 2S 0.00000 0.00001 0.00000 -0.00000 0.00010 136 137 138 139 140 136 10PY 0.40345 137 10PZ 0.00000 0.36068 138 11XX 0.00000 0.00000 2.69964 139 11YY 0.00000 0.00000 -0.09145 2.69958 140 11ZZ 0.00000 0.00000 -0.09144 -0.09148 2.69957 141 11XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 142 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 143 11YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 144 12XX 0.00000 0.00000 0.04926 0.01246 0.01245 145 12YY 0.00000 0.00000 0.01226 0.04983 0.01244 146 12ZZ 0.00000 0.00000 0.01224 0.01243 0.04978 147 12XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 148 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 149 12YZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 150 16 H 1S 0.00018 -0.00555 -0.00000 -0.00000 -0.00000 151 2S 0.00024 -0.01756 0.00001 0.00000 -0.00002 152 17 H 1S 0.00000 0.00010 0.00000 0.00000 0.00000 153 2S 0.00005 0.00102 0.00000 0.00000 0.00000 154 18 H 1S 0.00005 -0.00039 -0.00000 -0.00000 -0.00000 155 2S 0.00120 -0.00091 0.00001 0.00000 0.00000 156 19 H 1S -0.00008 -0.00019 -0.00000 -0.00000 -0.00000 157 2S 0.00120 -0.00038 0.00003 0.00003 0.00003 158 20 H 1S -0.00000 -0.00000 0.00000 0.00000 0.00000 159 2S -0.00000 -0.00001 0.00000 0.00000 0.00000 141 142 143 144 145 141 11XY 1.98264 142 11XZ 0.00000 1.98276 143 11YZ -0.00000 0.00000 1.98276 144 12XX 0.00000 -0.00000 0.00000 0.06902 145 12YY 0.00000 -0.00000 0.00000 0.02116 0.06686 146 12ZZ 0.00000 -0.00000 0.00000 0.02129 0.02101 147 12XY 0.00836 -0.00000 0.00000 -0.00000 -0.00000 148 12XZ -0.00000 0.00837 -0.00000 0.00000 0.00000 149 12YZ 0.00000 -0.00000 0.00824 -0.00000 -0.00000 150 16 H 1S 0.00000 0.00000 -0.00000 -0.00006 -0.00002 151 2S 0.00000 0.00001 0.00000 -0.00049 -0.00022 152 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 153 2S 0.00000 -0.00000 0.00000 0.00003 0.00000 154 18 H 1S 0.00000 -0.00000 0.00000 -0.00000 0.00000 155 2S 0.00000 -0.00000 0.00000 -0.00001 0.00006 156 19 H 1S -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 157 2S -0.00000 -0.00000 -0.00000 0.00013 -0.00008 158 20 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 159 2S -0.00000 -0.00000 -0.00000 0.00001 0.00000 146 147 148 149 150 146 12ZZ 0.06756 147 12XY -0.00000 0.00455 148 12XZ 0.00000 -0.00000 0.00523 149 12YZ -0.00000 0.00000 -0.00000 0.00267 150 16 H 1S 0.00018 -0.00001 -0.00005 -0.00000 0.21126 151 2S 0.00027 -0.00003 -0.00037 -0.00010 0.08222 152 17 H 1S 0.00000 -0.00000 0.00000 -0.00000 -0.00001 153 2S 0.00001 -0.00000 0.00001 -0.00000 -0.00034 154 18 H 1S -0.00000 0.00000 -0.00000 0.00000 -0.00000 155 2S 0.00003 0.00002 -0.00003 -0.00000 -0.00029 156 19 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 157 2S -0.00008 -0.00000 0.00003 0.00001 -0.00000 158 20 H 1S 0.00000 -0.00000 0.00000 0.00000 -0.00000 159 2S 0.00000 -0.00000 0.00000 0.00000 -0.00000 151 152 153 154 155 151 2S 0.09105 152 17 H 1S -0.00042 0.20935 153 2S -0.00114 0.09511 0.11717 154 18 H 1S -0.00032 -0.00036 -0.00575 0.21031 155 2S -0.00133 -0.00486 -0.01293 0.09047 0.10290 156 19 H 1S -0.00000 0.00000 0.00038 -0.00001 -0.00052 157 2S -0.00004 0.00033 0.00375 -0.00044 -0.00182 158 20 H 1S -0.00000 -0.00001 -0.00070 -0.00000 -0.00030 159 2S -0.00008 -0.00064 -0.00281 -0.00029 -0.00115 156 157 158 159 156 19 H 1S 0.21247 157 2S 0.10018 0.12644 158 20 H 1S -0.00041 -0.00626 0.21167 159 2S -0.00531 -0.01486 0.09388 0.10660 Gross orbital populations: 1 1 1 C 1S 1.99209 2 2S 0.67546 3 2PX 0.72100 4 2PY 0.70634 5 2PZ 0.68890 6 3S 0.62027 7 3PX 0.34048 8 3PY 0.26540 9 3PZ 0.26427 10 4XX 0.00159 11 4YY -0.00109 12 4ZZ -0.00217 13 4XY 0.01003 14 4XZ 0.00969 15 4YZ 0.00734 16 2 C 1S 1.99214 17 2S 0.68150 18 2PX 0.68386 19 2PY 0.71277 20 2PZ 0.72738 21 3S 0.60673 22 3PX 0.25597 23 3PY 0.31596 24 3PZ 0.28902 25 4XX -0.00439 26 4YY 0.00319 27 4ZZ 0.00113 28 4XY 0.01074 29 4XZ 0.00935 30 4YZ 0.00655 31 3 C 1S 1.99266 32 2S 0.72040 33 2PX 0.63605 34 2PY 0.69408 35 2PZ 0.66026 36 3S 0.64835 37 3PX 0.27691 38 3PY 0.22808 39 3PZ 0.26724 40 4XX -0.00454 41 4YY -0.00589 42 4ZZ 0.00437 43 4XY 0.00663 44 4XZ 0.01362 45 4YZ 0.00851 46 4 C 1S 1.99277 47 2S 0.75049 48 2PX 0.58967 49 2PY 0.67594 50 2PZ 0.63958 51 3S 0.58321 52 3PX 0.23075 53 3PY 0.16059 54 3PZ 0.20601 55 4XX -0.00931 56 4YY -0.00059 57 4ZZ -0.01038 58 4XY 0.01205 59 4XZ 0.00679 60 4YZ 0.01201 61 5 C 1S 1.99215 62 2S 0.68046 63 2PX 0.68688 64 2PY 0.73885 65 2PZ 0.70099 66 3S 0.61866 67 3PX 0.25765 68 3PY 0.33982 69 3PZ 0.30190 70 4XX -0.00446 71 4YY 0.00747 72 4ZZ 0.00169 73 4XY 0.00628 74 4XZ 0.01297 75 4YZ 0.00206 76 6 C 1S 1.99211 77 2S 0.67688 78 2PX 0.68724 79 2PY 0.68558 80 2PZ 0.73799 81 3S 0.61595 82 3PX 0.26531 83 3PY 0.23830 84 3PZ 0.36411 85 4XX -0.00220 86 4YY -0.00466 87 4ZZ 0.00551 88 4XY 0.00971 89 4XZ 0.01125 90 4YZ 0.00588 91 7 H 1S 0.52409 92 2S 0.27606 93 8 H 1S 0.52644 94 2S 0.29671 95 9 H 1S 0.51349 96 2S 0.25019 97 10 H 1S 0.51787 98 2S 0.26365 99 11 C 1S 1.99186 100 2S 0.67900 101 2PX 0.72637 102 2PY 0.69115 103 2PZ 0.73997 104 3S 0.66321 105 3PX 0.33434 106 3PY 0.26630 107 3PZ 0.38408 108 4XX 0.00230 109 4YY -0.00305 110 4ZZ 0.00371 111 4XY 0.00884 112 4XZ 0.00900 113 4YZ 0.00732 114 12 H 1S 0.51882 115 2S 0.26338 116 13 H 1S 0.51399 117 2S 0.25142 118 14 H 1S 0.50723 119 2S 0.25714 120 15 Br 1S 2.00270 121 2S 2.18609 122 3S 0.74151 123 4S 1.66694 124 5S 1.22296 125 6S 0.77831 126 7PX 1.99686 127 7PY 1.99709 128 7PZ 1.99707 129 8PX 1.99261 130 8PY 1.99319 131 8PZ 1.99299 132 9PX 0.90829 133 9PY 0.95931 134 9PZ 0.93809 135 10PX 0.65930 136 10PY 0.72602 137 10PZ 0.67577 138 11XX 1.05637 139 11YY 1.05649 140 11ZZ 1.05646 141 11XY 1.99071 142 11XZ 1.99069 143 11YZ 1.99085 144 12XX 0.08097 145 12YY 0.07116 146 12ZZ 0.07585 147 12XY 0.02248 148 12XZ 0.02632 149 12YZ 0.01591 150 16 H 1S 0.51930 151 2S 0.22571 152 17 H 1S 0.51605 153 2S 0.27365 154 18 H 1S 0.51987 155 2S 0.26271 156 19 H 1S 0.52578 157 2S 0.29348 158 20 H 1S 0.52367 159 2S 0.27540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036341 0.360743 -0.041941 -0.017048 -0.041640 0.365129 2 C 0.360743 5.080160 0.337098 -0.032431 -0.014302 -0.043666 3 C -0.041941 0.337098 5.196067 0.315403 -0.049555 -0.014709 4 C -0.017048 -0.032431 0.315403 4.974018 0.353803 -0.028367 5 C -0.041640 -0.014302 -0.049555 0.353803 5.148535 0.340775 6 C 0.365129 -0.043666 -0.014709 -0.028367 0.340775 5.027893 7 H -0.027639 0.004182 0.000398 0.003900 -0.028446 0.379038 8 H -0.040658 -0.003039 -0.000297 -0.002393 -0.041003 0.384560 9 H -0.001553 0.000416 0.000642 -0.024747 0.362974 -0.025030 10 H 0.003786 -0.000161 0.003322 -0.041633 0.374793 -0.030308 11 C 0.000133 0.003024 -0.048588 0.374059 -0.047163 0.002971 12 H 0.000007 0.000163 -0.003470 -0.028723 0.003870 -0.000117 13 H 0.000001 -0.000097 0.003876 -0.027944 -0.002513 0.000118 14 H 0.000006 -0.000050 -0.001521 -0.023256 -0.003020 -0.000116 15 Br -0.000506 -0.040507 0.146186 0.087557 -0.019304 -0.002231 16 H 0.003627 -0.029243 0.371503 -0.043735 0.003037 -0.000301 17 H -0.032513 0.363337 -0.035351 -0.002098 0.000354 -0.003400 18 H -0.028269 0.374306 -0.030520 0.004176 0.000111 0.004179 19 H 0.380944 -0.038607 -0.006557 -0.001200 -0.002058 -0.039154 20 H 0.380647 -0.029412 0.004737 0.000259 0.004127 -0.028311 7 8 9 10 11 12 1 C -0.027639 -0.040658 -0.001553 0.003786 0.000133 0.000007 2 C 0.004182 -0.003039 0.000416 -0.000161 0.003024 0.000163 3 C 0.000398 -0.000297 0.000642 0.003322 -0.048588 -0.003470 4 C 0.003900 -0.002393 -0.024747 -0.041633 0.374059 -0.028723 5 C -0.028446 -0.041003 0.362974 0.374793 -0.047163 0.003870 6 C 0.379038 0.384560 -0.025030 -0.030308 0.002971 -0.000117 7 H 0.508973 -0.028004 -0.006181 -0.000119 -0.000084 0.000002 8 H -0.028004 0.549157 0.004023 -0.004517 -0.000150 -0.000004 9 H -0.006181 0.004023 0.478980 -0.021909 -0.000158 -0.000220 10 H -0.000119 -0.004517 -0.021909 0.498157 -0.003618 0.000201 11 C -0.000084 -0.000150 -0.000158 -0.003618 5.156902 0.371675 12 H 0.000002 -0.000004 -0.000220 0.000201 0.371675 0.476219 13 H -0.000001 0.000001 0.000709 0.001127 0.372602 -0.021503 14 H -0.000002 0.000090 0.000215 0.000858 0.351539 -0.019629 15 Br -0.000177 0.000053 -0.006303 0.001707 -0.026458 0.000404 16 H 0.000010 -0.000075 -0.000099 -0.000057 -0.002075 0.003327 17 H -0.000050 0.004276 0.000009 -0.000002 -0.000105 -0.000004 18 H -0.000110 0.000019 0.000013 0.000006 -0.000089 -0.000001 19 H -0.003154 0.004838 0.001939 -0.000003 -0.000037 -0.000000 20 H -0.002383 -0.003729 -0.000039 -0.000107 0.000004 -0.000000 13 14 15 16 17 18 1 C 0.000001 0.000006 -0.000506 0.003627 -0.032513 -0.028269 2 C -0.000097 -0.000050 -0.040507 -0.029243 0.363337 0.374306 3 C 0.003876 -0.001521 0.146186 0.371503 -0.035351 -0.030520 4 C -0.027944 -0.023256 0.087557 -0.043735 -0.002098 0.004176 5 C -0.002513 -0.003020 -0.019304 0.003037 0.000354 0.000111 6 C 0.000118 -0.000116 -0.002231 -0.000301 -0.003400 0.004179 7 H -0.000001 -0.000002 -0.000177 0.000010 -0.000050 -0.000110 8 H 0.000001 0.000090 0.000053 -0.000075 0.004276 0.000019 9 H 0.000709 0.000215 -0.006303 -0.000099 0.000009 0.000013 10 H 0.001127 0.000858 0.001707 -0.000057 -0.000002 0.000006 11 C 0.372602 0.351539 -0.026458 -0.002075 -0.000105 -0.000089 12 H -0.021503 -0.019629 0.000404 0.003327 -0.000004 -0.000001 13 H 0.463074 -0.019862 -0.004250 0.000070 -0.000001 0.000002 14 H -0.019862 0.476031 0.002957 0.000120 0.000009 -0.000001 15 Br -0.004250 0.002957 34.746802 -0.023859 0.003988 -0.005015 16 H 0.000070 0.000120 -0.023859 0.466748 -0.001908 -0.001948 17 H -0.000001 0.000009 0.003988 -0.001908 0.516752 -0.023890 18 H 0.000002 -0.000001 -0.005015 -0.001948 -0.023890 0.494137 19 H 0.000001 -0.000000 0.008246 -0.000039 0.004462 -0.002784 20 H -0.000000 -0.000000 0.000063 -0.000088 -0.004161 -0.001743 19 20 1 C 0.380944 0.380647 2 C -0.038607 -0.029412 3 C -0.006557 0.004737 4 C -0.001200 0.000259 5 C -0.002058 0.004127 6 C -0.039154 -0.028311 7 H -0.003154 -0.002383 8 H 0.004838 -0.003729 9 H 0.001939 -0.000039 10 H -0.000003 -0.000107 11 C -0.000037 0.000004 12 H -0.000000 -0.000000 13 H 0.000001 -0.000000 14 H -0.000000 -0.000000 15 Br 0.008246 0.000063 16 H -0.000039 -0.000088 17 H 0.004462 -0.004161 18 H -0.002784 -0.001743 19 H 0.539267 -0.026844 20 H -0.026844 0.506046 Mulliken charges: 1 1 C -0.299596 2 C -0.291914 3 C -0.146720 4 C 0.160400 5 C -0.343375 6 C -0.288953 7 H 0.199848 8 H 0.176853 9 H 0.236320 10 H 0.218476 11 C -0.504385 12 H 0.217802 13 H 0.234590 14 H 0.235632 15 Br 0.130648 16 H 0.254986 17 H 0.210295 18 H 0.217421 19 H 0.180740 20 H 0.200932 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082076 2 C 0.135802 3 C 0.108265 4 C 0.160400 5 C 0.111421 6 C 0.087748 11 C 0.183640 15 Br 0.130648 Electronic spatial extent (au): = 1331.0280 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4290 Y= 2.4145 Z= 1.5923 Tot= 3.2260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3216 YY= -47.1633 ZZ= -51.8247 XY= 0.9427 XZ= 0.1556 YZ= -0.1904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1149 YY= 2.2732 ZZ= -2.3882 XY= 0.9427 XZ= 0.1556 YZ= -0.1904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 30.5220 YYY= 1.3782 ZZZ= -4.8477 XYY= 13.5243 XXY= -8.8768 XXZ= -6.3959 XZZ= 12.0844 YZZ= -4.2034 YYZ= 0.8187 XYZ= 4.5158 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -734.3727 YYYY= -481.8861 ZZZZ= -243.2191 XXXY= -20.1553 XXXZ= -14.0868 YYYX= -16.5175 YYYZ= 9.0144 ZZZX= -10.9996 ZZZY= 3.0204 XXYY= -203.1953 XXZZ= -159.3258 YYZZ= -124.7936 XXYZ= 3.7552 YYXZ= -6.1787 ZZXY= -7.5282 N-N= 6.389140827402D+02 E-N=-8.026509007748D+03 KE= 2.826896829145D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -483.121891 583.666177 2 O -62.083236 119.540901 3 O -56.603523 117.117467 4 O -56.599939 117.139400 5 O -56.598838 117.142249 6 O -10.481423 15.890486 7 O -10.455921 15.888177 8 O -10.375668 15.884012 9 O -10.374469 15.880461 10 O -10.368175 15.884171 11 O -10.345091 15.884882 12 O -10.341192 15.884818 13 O -8.793357 27.613663 14 O -6.747455 26.125022 15 O -6.735614 26.144551 16 O -6.731777 26.148413 17 O -2.863066 21.387763 18 O -2.860613 21.393221 19 O -2.857533 21.398040 20 O -2.848107 21.404991 21 O -2.847898 21.404835 22 O -1.079670 1.745970 23 O -0.969218 2.290198 24 O -0.961893 1.417643 25 O -0.918296 2.226864 26 O -0.870918 1.729987 27 O -0.811831 1.502761 28 O -0.777664 1.386649 29 O -0.703288 1.242127 30 O -0.674013 1.152015 31 O -0.648833 1.242088 32 O -0.628198 1.199427 33 O -0.618288 1.068775 34 O -0.606270 1.201886 35 O -0.584871 1.121238 36 O -0.579007 1.257747 37 O -0.561382 1.332208 38 O -0.557509 1.233239 39 O -0.523162 1.543002 40 O -0.505447 1.645777 41 O -0.494452 1.423866 42 O -0.491056 1.419537 43 O -0.484779 2.067156 44 O -0.472584 2.174555 45 V -0.275635 2.125416 46 V -0.212878 1.975325 47 V -0.084771 0.974928 48 V -0.050919 0.992667 49 V -0.040686 1.042214 50 V -0.030299 0.940734 51 V -0.022733 1.275546 52 V -0.018023 1.154903 53 V -0.008780 1.224603 54 V 0.001934 1.322609 55 V 0.007366 1.271305 56 V 0.015712 1.353273 57 V 0.021893 1.169565 58 V 0.037085 1.221189 59 V 0.043848 1.095568 60 V 0.049063 1.265794 61 V 0.077853 1.625792 62 V 0.089536 1.512598 63 V 0.095074 1.559422 64 V 0.124514 1.633345 65 V 0.138647 1.630725 66 V 0.173785 1.756376 67 V 0.229543 1.951247 68 V 0.244668 2.203523 69 V 0.247293 2.038704 70 V 0.264856 2.133641 71 V 0.295586 2.402459 72 V 0.307598 2.162968 73 V 0.316915 2.457874 74 V 0.334374 2.864279 75 V 0.340430 2.100160 76 V 0.349511 1.956379 77 V 0.379267 1.950270 78 V 0.408501 1.873624 79 V 0.445629 2.130479 80 V 0.463638 2.396287 81 V 0.476365 2.527892 82 V 0.485358 2.605469 83 V 0.500117 2.561660 84 V 0.532504 2.489208 85 V 0.552102 2.316448 86 V 0.575548 2.484577 87 V 0.579950 2.450887 88 V 0.599426 2.388359 89 V 0.615751 2.592864 90 V 0.623811 2.344554 91 V 0.664593 2.612282 92 V 0.680702 2.671880 93 V 0.686850 2.627333 94 V 0.700763 2.523159 95 V 0.708862 2.517374 96 V 0.721250 2.473701 97 V 0.747633 2.504165 98 V 0.752875 2.467551 99 V 0.759392 2.645989 100 V 0.769398 2.507460 101 V 0.782300 2.694196 102 V 0.797655 2.678104 103 V 0.806052 2.664806 104 V 0.823960 2.746421 105 V 0.849458 2.176977 106 V 0.909847 2.261843 107 V 0.974639 2.265449 108 V 1.018974 2.544183 109 V 1.093430 2.541026 110 V 1.150541 2.573806 111 V 1.195288 2.516164 112 V 1.235402 2.707986 113 V 1.298602 2.655734 114 V 1.323443 2.754082 115 V 1.344824 3.654624 116 V 1.422026 4.040493 117 V 1.454243 2.638974 118 V 1.508939 2.969323 119 V 1.554317 3.130944 120 V 1.565041 3.592568 121 V 1.602185 3.147317 122 V 1.653414 3.264248 123 V 1.682814 3.363315 124 V 1.726397 3.335265 125 V 1.730615 3.419176 126 V 1.753195 3.200120 127 V 1.766066 3.240793 128 V 1.802317 3.330715 129 V 1.819249 3.362588 130 V 1.820730 3.321315 131 V 1.915536 3.583953 132 V 1.956332 3.544274 133 V 1.973381 3.527076 134 V 2.006329 3.585950 135 V 2.031894 3.610604 136 V 2.062023 3.608084 137 V 2.104407 3.692645 138 V 2.151934 3.693871 139 V 2.177693 3.696496 140 V 2.195690 3.793788 141 V 2.227993 3.805388 142 V 2.236491 3.789020 143 V 2.259972 3.834970 144 V 2.362888 4.141671 145 V 2.403703 4.157312 146 V 2.451397 4.266677 147 V 2.493663 4.277913 148 V 2.511656 4.307798 149 V 2.660101 4.494390 150 V 2.698511 4.552111 151 V 3.918301 10.234311 152 V 4.027491 10.323982 153 V 4.073766 10.372678 154 V 4.168117 10.480160 155 V 4.301053 10.463294 156 V 4.347503 10.573769 157 V 4.412146 10.428182 158 V 8.474265 33.479322 159 V 73.983419 341.344746 Total kinetic energy from orbitals= 2.826896829145D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/648708/Gau-21582.EIn" output file "/scratch/webmo-13362/648708/Gau-21582.EOu" message file "/scratch/webmo-13362/648708/Gau-21582.EMs" fchk file "/scratch/webmo-13362/648708/Gau-21582.EFC" mat. el file "/scratch/webmo-13362/648708/Gau-21582.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/648708/Gau-21582.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 64 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 64 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 64 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 156 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 156 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 156 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 192 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 20 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 42 to matrix element file. Write BOND TYPES from file 0 offset 0 length 42 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 20 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 20 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 80 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 20 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 20 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 20 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 20 to matrix element file. Write REAL QUADRUPOLEMOMENT from file 0 offset 0 length 20 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 20 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 20 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 20 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 60 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 60 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 12720 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 12720 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 12720 length 12720 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 12720 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 25281 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 38160 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 159 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 25281 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 12720 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 12720 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 12720 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 12720 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C7H12Br(+1) bromonium 2 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.34115 2 C 1 s Val( 2s) 1.04380 -0.31878 3 C 1 s Ryd( 3s) 0.00052 1.29061 4 C 1 s Ryd( 4s) 0.00004 4.12185 5 C 1 px Val( 2p) 1.20877 -0.23189 6 C 1 px Ryd( 3p) 0.00438 0.67715 7 C 1 py Val( 2p) 1.11937 -0.21400 8 C 1 py Ryd( 3p) 0.00232 0.51217 9 C 1 pz Val( 2p) 1.09496 -0.21197 10 C 1 pz Ryd( 3p) 0.00214 0.53970 11 C 1 dxy Ryd( 3d) 0.00110 1.96954 12 C 1 dxz Ryd( 3d) 0.00110 2.00767 13 C 1 dyz Ryd( 3d) 0.00061 1.88268 14 C 1 dx2y2 Ryd( 3d) 0.00056 1.89659 15 C 1 dz2 Ryd( 3d) 0.00066 1.93460 16 C 2 s Cor( 1s) 1.99999 -10.36813 17 C 2 s Val( 2s) 1.04466 -0.34386 18 C 2 s Ryd( 3s) 0.00091 1.26468 19 C 2 s Ryd( 4s) 0.00005 4.14750 20 C 2 px Val( 2p) 1.08584 -0.24186 21 C 2 px Ryd( 3p) 0.00291 0.53382 22 C 2 py Val( 2p) 1.19133 -0.25547 23 C 2 py Ryd( 3p) 0.00402 0.62209 24 C 2 pz Val( 2p) 1.16469 -0.24726 25 C 2 pz Ryd( 3p) 0.00311 0.49313 26 C 2 dxy Ryd( 3d) 0.00119 2.01725 27 C 2 dxz Ryd( 3d) 0.00089 2.02817 28 C 2 dyz Ryd( 3d) 0.00083 1.79980 29 C 2 dx2y2 Ryd( 3d) 0.00042 1.81307 30 C 2 dz2 Ryd( 3d) 0.00085 1.95261 31 C 3 s Cor( 1s) 1.99999 -10.45588 32 C 3 s Val( 2s) 1.04751 -0.41194 33 C 3 s Ryd( 3s) 0.00249 1.05213 34 C 3 s Ryd( 4s) 0.00004 4.09232 35 C 3 px Val( 2p) 1.02170 -0.32277 36 C 3 px Ryd( 3p) 0.00357 0.56974 37 C 3 py Val( 2p) 1.02338 -0.29832 38 C 3 py Ryd( 3p) 0.00382 0.48437 39 C 3 pz Val( 2p) 1.08799 -0.32072 40 C 3 pz Ryd( 3p) 0.00536 0.66623 41 C 3 dxy Ryd( 3d) 0.00073 1.91120 42 C 3 dxz Ryd( 3d) 0.00244 1.82958 43 C 3 dyz Ryd( 3d) 0.00111 1.91783 44 C 3 dx2y2 Ryd( 3d) 0.00108 1.81438 45 C 3 dz2 Ryd( 3d) 0.00108 1.80045 46 C 4 s Cor( 1s) 1.99999 -10.48138 47 C 4 s Val( 2s) 0.97372 -0.38759 48 C 4 s Ryd( 3s) 0.00226 0.93641 49 C 4 s Ryd( 4s) 0.00005 4.16507 50 C 4 px Val( 2p) 0.89520 -0.30939 51 C 4 px Ryd( 3p) 0.00446 0.66554 52 C 4 py Val( 2p) 0.96640 -0.28545 53 C 4 py Ryd( 3p) 0.00500 0.69753 54 C 4 pz Val( 2p) 0.94653 -0.30093 55 C 4 pz Ryd( 3p) 0.00342 0.60053 56 C 4 dxy Ryd( 3d) 0.00152 1.91056 57 C 4 dxz Ryd( 3d) 0.00075 1.95306 58 C 4 dyz Ryd( 3d) 0.00122 1.98258 59 C 4 dx2y2 Ryd( 3d) 0.00087 1.89609 60 C 4 dz2 Ryd( 3d) 0.00086 1.77958 61 C 5 s Cor( 1s) 1.99999 -10.37563 62 C 5 s Val( 2s) 1.04489 -0.35173 63 C 5 s Ryd( 3s) 0.00084 1.29186 64 C 5 s Ryd( 4s) 0.00004 4.12800 65 C 5 px Val( 2p) 1.07201 -0.24261 66 C 5 px Ryd( 3p) 0.00192 0.51343 67 C 5 py Val( 2p) 1.23077 -0.26935 68 C 5 py Ryd( 3p) 0.00514 0.62572 69 C 5 pz Val( 2p) 1.16412 -0.26401 70 C 5 pz Ryd( 3p) 0.00184 0.49981 71 C 5 dxy Ryd( 3d) 0.00060 1.95740 72 C 5 dxz Ryd( 3d) 0.00144 2.02545 73 C 5 dyz Ryd( 3d) 0.00022 1.76814 74 C 5 dx2y2 Ryd( 3d) 0.00125 1.89281 75 C 5 dz2 Ryd( 3d) 0.00072 1.94026 76 C 6 s Cor( 1s) 1.99999 -10.34505 77 C 6 s Val( 2s) 1.04519 -0.32269 78 C 6 s Ryd( 3s) 0.00056 1.30420 79 C 6 s Ryd( 4s) 0.00004 4.12058 80 C 6 px Val( 2p) 1.10877 -0.21892 81 C 6 px Ryd( 3p) 0.00194 0.50554 82 C 6 py Val( 2p) 1.04212 -0.20333 83 C 6 py Ryd( 3p) 0.00184 0.49757 84 C 6 pz Val( 2p) 1.26249 -0.24179 85 C 6 pz Ryd( 3p) 0.00512 0.74079 86 C 6 dxy Ryd( 3d) 0.00082 2.02474 87 C 6 dxz Ryd( 3d) 0.00131 2.00289 88 C 6 dyz Ryd( 3d) 0.00060 1.84400 89 C 6 dx2y2 Ryd( 3d) 0.00045 1.90521 90 C 6 dz2 Ryd( 3d) 0.00079 1.91307 91 H 7 s Val( 1s) 0.71833 -0.01584 92 H 7 s Ryd( 2s) 0.00082 0.50900 93 H 8 s Val( 1s) 0.74636 -0.03946 94 H 8 s Ryd( 2s) 0.00138 0.52493 95 H 9 s Val( 1s) 0.69066 -0.05537 96 H 9 s Ryd( 2s) 0.00112 0.51042 97 H 10 s Val( 1s) 0.70392 -0.05445 98 H 10 s Ryd( 2s) 0.00094 0.51185 99 C 11 s Cor( 1s) 1.99999 -10.37443 100 C 11 s Val( 2s) 1.11150 -0.38115 101 C 11 s Ryd( 3s) 0.00054 1.10111 102 C 11 s Ryd( 4s) 0.00003 4.06606 103 C 11 px Val( 2p) 1.21921 -0.27557 104 C 11 px Ryd( 3p) 0.00209 0.46725 105 C 11 py Val( 2p) 1.12009 -0.26388 106 C 11 py Ryd( 3p) 0.00288 0.39345 107 C 11 pz Val( 2p) 1.26922 -0.28336 108 C 11 pz Ryd( 3p) 0.00280 0.48581 109 C 11 dxy Ryd( 3d) 0.00111 1.96340 110 C 11 dxz Ryd( 3d) 0.00135 1.94345 111 C 11 dyz Ryd( 3d) 0.00089 1.90059 112 C 11 dx2y2 Ryd( 3d) 0.00038 1.77635 113 C 11 dz2 Ryd( 3d) 0.00068 1.76946 114 H 12 s Val( 1s) 0.71853 -0.05775 115 H 12 s Ryd( 2s) 0.00072 0.50472 116 H 13 s Val( 1s) 0.70530 -0.05462 117 H 13 s Ryd( 2s) 0.00056 0.50059 118 H 14 s Val( 1s) 0.69530 -0.07698 119 H 14 s Ryd( 2s) 0.00069 0.50750 120 Br 15 s Cor( 1s) 2.00000 -475.23202 121 Br 15 s Cor( 2s) 2.00000 -50.64965 122 Br 15 s Cor( 3s) 1.99985 -28.08294 123 Br 15 s Val( 4s) 1.91124 -0.92744 124 Br 15 s Ryd( 5s) 0.00100 0.42031 125 Br 15 s Ryd( 6s) 0.00003 2.66235 126 Br 15 s Ryd( 8s) 0.00001 42.41168 127 Br 15 s Ryd( 7s) 0.00000 38.59487 128 Br 15 px Cor( 3p) 2.00000 -22.97200 129 Br 15 px Cor( 2p) 1.99998 -40.36804 130 Br 15 px Val( 4p) 1.54187 -0.45878 131 Br 15 px Ryd( 5p) 0.00103 0.52042 132 Br 15 py Cor( 3p) 2.00000 -22.97001 133 Br 15 py Cor( 2p) 1.99999 -40.36721 134 Br 15 py Val( 4p) 1.66151 -0.46702 135 Br 15 py Ryd( 5p) 0.00075 0.43674 136 Br 15 pz Cor( 3p) 2.00000 -22.97082 137 Br 15 pz Cor( 2p) 1.99999 -40.36756 138 Br 15 pz Val( 4p) 1.59762 -0.45980 139 Br 15 pz Ryd( 5p) 0.00098 0.40516 140 Br 15 dxy Cor( 3d) 1.99999 -2.85557 141 Br 15 dxy Ryd( 4d) 0.00284 0.63087 142 Br 15 dxz Cor( 3d) 1.99999 -2.85633 143 Br 15 dxz Ryd( 4d) 0.00341 0.66857 144 Br 15 dyz Cor( 3d) 2.00000 -2.85448 145 Br 15 dyz Ryd( 4d) 0.00140 0.41364 146 Br 15 dx2y2 Cor( 3d) 2.00000 -2.85554 147 Br 15 dx2y2 Ryd( 4d) 0.00151 0.51959 148 Br 15 dz2 Cor( 3d) 2.00000 -2.85531 149 Br 15 dz2 Ryd( 4d) 0.00132 0.54434 150 H 16 s Val( 1s) 0.68790 -0.05300 151 H 16 s Ryd( 2s) 0.00119 0.41022 152 H 17 s Val( 1s) 0.71063 -0.06091 153 H 17 s Ryd( 2s) 0.00139 0.51974 154 H 18 s Val( 1s) 0.70506 -0.03547 155 H 18 s Ryd( 2s) 0.00097 0.49553 156 H 19 s Val( 1s) 0.74542 -0.03799 157 H 19 s Ryd( 2s) 0.00141 0.54130 158 H 20 s Val( 1s) 0.71714 -0.01330 159 H 20 s Ryd( 2s) 0.00082 0.51414 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.48032 1.99999 4.46690 0.01343 6.48032 C 2 -0.50169 1.99999 4.48653 0.01517 6.50169 C 3 -0.20230 1.99999 4.18059 0.02172 6.20230 C 4 0.19774 1.99999 3.78185 0.02042 5.80226 C 5 -0.52578 1.99999 4.51179 0.01400 6.52578 C 6 -0.47203 1.99999 4.45857 0.01347 6.47203 H 7 0.28086 0.00000 0.71833 0.00082 0.71914 H 8 0.25225 0.00000 0.74636 0.00138 0.74775 H 9 0.30822 0.00000 0.69066 0.00112 0.69178 H 10 0.29514 0.00000 0.70392 0.00094 0.70486 C 11 -0.73276 1.99999 4.72002 0.01274 6.73276 H 12 0.28074 0.00000 0.71853 0.00072 0.71926 H 13 0.29414 0.00000 0.70530 0.00056 0.70586 H 14 0.30401 0.00000 0.69530 0.00069 0.69599 Br 15 0.27371 27.99977 6.71224 0.01429 34.72629 H 16 0.31091 0.00000 0.68790 0.00119 0.68909 H 17 0.28798 0.00000 0.71063 0.00139 0.71202 H 18 0.29397 0.00000 0.70506 0.00097 0.70603 H 19 0.25317 0.00000 0.74542 0.00141 0.74683 H 20 0.28203 0.00000 0.71714 0.00082 0.71797 ==================================================================== * Total * 1.00000 41.99973 45.86303 0.13724 88.00000 Natural Population --------------------------------------------------------- Core 41.99973 ( 99.9994% of 42) Valence 45.86303 ( 99.7022% of 46) Natural Minimal Basis 87.86276 ( 99.8440% of 88) Natural Rydberg Basis 0.13724 ( 0.1560% of 88) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.04)2p( 3.42)3p( 0.01) C 2 [core]2s( 1.04)2p( 3.44)3p( 0.01) C 3 [core]2s( 1.05)2p( 3.13)3p( 0.01)3d( 0.01) C 4 [core]2s( 0.97)2p( 2.81)3p( 0.01)3d( 0.01) C 5 [core]2s( 1.04)2p( 3.47)3p( 0.01) C 6 [core]2s( 1.05)2p( 3.41)3p( 0.01) H 7 1s( 0.72) H 8 1s( 0.75) H 9 1s( 0.69) H 10 1s( 0.70) C 11 [core]2s( 1.11)2p( 3.61)3p( 0.01) H 12 1s( 0.72) H 13 1s( 0.71) H 14 1s( 0.70) Br 15 [core]4s( 1.91)4p( 4.80)4d( 0.01) H 16 1s( 0.69) H 17 1s( 0.71) H 18 1s( 0.71) H 19 1s( 0.75) H 20 1s( 0.72) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 86.87961 1.12039 21 20 0 3 1 2 2 2 1.89 87.29403 0.70597 21 21 0 2 0 2 3 2 1.73 86.21971 1.78029 21 19 0 4 1 2 4 2 1.71 86.92696 1.07304 21 20 0 3 0 2 5 2 1.89 87.29403 0.70597 21 21 0 2 0 2 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 41.99973 ( 99.999% of 42) Valence Lewis 45.29429 ( 98.466% of 46) ================== ============================= Total Lewis 87.29403 ( 99.198% of 88) ----------------------------------------------------- Valence non-Lewis 0.62223 ( 0.707% of 88) Rydberg non-Lewis 0.08375 ( 0.095% of 88) ================== ============================= Total non-Lewis 0.70597 ( 0.802% of 88) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99999) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99999) CR ( 1) C 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 1) C 11 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 1)Br 15 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 2)Br 15 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99985) CR ( 3)Br 15 s(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 4)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 5)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 6)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 7)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 8)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99999) CR ( 9)Br 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR (10)Br 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR (11)Br 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR (12)Br 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR (13)Br 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 21. (2.00000) CR (14)Br 15 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 22. (1.99655) LP ( 1)Br 15 s( 91.31%)p 0.10( 8.69%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.9556 0.0029 0.0002 -0.0002 0.0000 0.0000 0.0000 -0.1864 -0.0032 0.0000 0.0000 0.1113 0.0016 0.0000 0.0000 0.1994 0.0026 0.0000 0.0006 0.0000 -0.0007 0.0000 0.0022 0.0000 0.0015 0.0000 0.0008 23. (1.98284) LP ( 2)Br 15 s( 0.06%)p99.99( 99.89%)d 0.97( 0.06%) 0.0000 0.0000 0.0000 0.0240 -0.0019 0.0003 -0.0003 0.0000 0.0000 0.0000 -0.7184 0.0105 0.0000 0.0000 -0.4251 0.0059 0.0000 0.0000 -0.5494 0.0073 0.0000 -0.0014 0.0000 0.0008 0.0000 -0.0111 0.0000 0.0176 0.0000 -0.0113 24. (1.98373) BD ( 1) C 1- C 2 ( 48.09%) 0.6934* C 1 s( 25.69%)p 2.89( 74.25%)d 0.00( 0.06%) 0.0000 0.5068 -0.0069 0.0025 0.4574 -0.0044 0.0280 -0.0244 0.7292 0.0169 0.0029 0.0195 0.0035 0.0056 0.0128 ( 51.91%) 0.7205* C 2 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) 0.0000 0.5334 -0.0047 -0.0024 -0.4361 -0.0096 -0.0351 -0.0272 -0.7230 0.0054 -0.0001 0.0138 -0.0035 0.0040 0.0150 25. (1.98524) BD ( 1) C 1- C 6 ( 49.80%) 0.7057* C 1 s( 26.79%)p 2.73( 73.15%)d 0.00( 0.05%) 0.0000 0.5176 -0.0065 0.0023 -0.2174 -0.0241 0.7870 -0.0018 -0.2532 -0.0147 -0.0067 0.0025 -0.0084 -0.0179 -0.0100 ( 50.20%) 0.7085* C 6 s( 27.35%)p 2.65( 72.60%)d 0.00( 0.05%) 0.0000 0.5229 -0.0057 0.0024 0.2276 -0.0208 -0.7855 -0.0169 0.2374 -0.0105 -0.0120 0.0043 -0.0107 -0.0125 -0.0088 26. (1.98054) BD ( 1) C 1- H 19 ( 62.81%) 0.7926* C 1 s( 23.36%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 0.4833 0.0088 -0.0021 0.4789 -0.0225 -0.3859 -0.0166 -0.6217 -0.0005 -0.0129 -0.0206 0.0147 0.0044 0.0067 ( 37.19%) 0.6098* H 19 s(100.00%) 1.0000 0.0027 27. (1.97691) BD ( 1) C 1- H 20 ( 64.02%) 0.8001* C 1 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 0.4908 0.0018 -0.0017 -0.7156 0.0163 -0.4792 -0.0016 0.1269 -0.0153 0.0216 -0.0073 -0.0052 0.0094 -0.0124 ( 35.98%) 0.5998* H 20 s(100.00%) 1.0000 0.0014 28. (1.98406) BD ( 1) C 2- C 3 ( 46.48%) 0.6817* C 2 s( 25.36%)p 2.94( 74.57%)d 0.00( 0.07%) 0.0000 0.5033 -0.0164 -0.0017 0.6685 0.0258 0.5428 0.0012 -0.0587 0.0113 0.0229 -0.0016 -0.0012 0.0034 -0.0133 ( 53.52%) 0.7316* C 3 s( 34.12%)p 1.93( 65.83%)d 0.00( 0.05%) 0.0000 0.5840 -0.0100 -0.0019 -0.6055 0.0048 -0.5385 -0.0150 -0.0028 0.0375 0.0195 0.0043 0.0003 0.0025 -0.0103 29. (1.94303) BD ( 1) C 2- H 17 ( 63.90%) 0.7994* C 2 s( 22.12%)p 3.52( 77.79%)d 0.00( 0.09%) 0.0000 0.4702 0.0116 0.0018 -0.5246 0.0004 0.2813 -0.0263 0.6503 0.0023 -0.0103 -0.0202 0.0175 0.0012 0.0101 ( 36.10%) 0.6008* H 17 s(100.00%) 1.0000 0.0031 30. (1.97154) BD ( 1) C 2- H 18 ( 64.57%) 0.8035* C 2 s( 24.04%)p 3.16( 75.88%)d 0.00( 0.08%) 0.0000 0.4903 0.0041 0.0017 0.2925 -0.0202 -0.7892 0.0083 0.2235 0.0026 -0.0177 0.0054 -0.0129 -0.0129 -0.0111 ( 35.43%) 0.5953* H 18 s(100.00%) 1.0000 0.0019 31. (1.98316) BD ( 1) C 3- C 4 ( 49.46%) 0.7033* C 3 s( 30.11%)p 2.32( 69.79%)d 0.00( 0.11%) 0.0000 0.5485 -0.0133 -0.0014 -0.0967 -0.0017 0.7060 0.0257 -0.4350 0.0110 0.0000 -0.0015 -0.0281 -0.0161 0.0036 ( 50.54%) 0.7109* C 4 s( 31.28%)p 2.19( 68.64%)d 0.00( 0.08%) 0.0000 0.5593 -0.0013 -0.0001 -0.0368 -0.0043 -0.6235 0.0081 0.5439 0.0195 -0.0031 0.0022 -0.0232 -0.0168 -0.0004 32. (1.92605) BD ( 1) C 3-Br 15 ( 37.34%) 0.6110* C 3 s( 6.98%)p13.30( 92.85%)d 0.02( 0.17%) 0.0000 -0.2585 -0.0543 -0.0016 -0.6515 0.0178 0.4488 -0.0096 0.5482 -0.0409 0.0160 0.0345 -0.0103 -0.0111 -0.0069 ( 62.66%) 0.7916*Br 15 s( 6.36%)p14.65( 93.25%)d 0.06( 0.39%) 0.0000 0.0000 0.0000 0.2516 -0.0190 -0.0001 0.0006 0.0002 0.0000 0.0000 0.5276 0.0157 0.0000 0.0000 0.1491 -0.0053 0.0000 0.0000 -0.7944 -0.0207 0.0000 0.0223 0.0000 0.0509 0.0000 -0.0176 0.0000 -0.0197 0.0000 -0.0104 33. (1.98173) BD ( 1) C 3- H 16 ( 65.82%) 0.8113* C 3 s( 28.92%)p 2.45( 70.99%)d 0.00( 0.09%) 0.0000 0.5377 0.0010 0.0022 0.4429 -0.0131 0.0823 -0.0181 0.7117 0.0038 0.0054 0.0254 0.0047 0.0075 0.0130 ( 34.18%) 0.5847* H 16 s(100.00%) 1.0000 0.0041 34. (1.98305) BD ( 1) C 4- C 5 ( 53.27%) 0.7299* C 4 s( 33.36%)p 2.00( 66.59%)d 0.00( 0.05%) 0.0000 0.5775 -0.0017 -0.0002 -0.5734 0.0044 0.0472 0.0191 -0.5783 -0.0092 0.0011 0.0205 -0.0013 0.0079 0.0046 ( 46.73%) 0.6836* C 5 s( 25.96%)p 2.85( 73.96%)d 0.00( 0.08%) 0.0000 0.5093 -0.0145 -0.0020 0.6091 0.0158 -0.1006 0.0054 0.5984 0.0074 -0.0038 0.0240 -0.0027 0.0126 0.0063 35. (1.98666) BD ( 1) C 4- C 11 ( 53.23%) 0.7296* C 4 s( 33.76%)p 1.96( 66.18%)d 0.00( 0.05%) 0.0000 0.5810 -0.0067 -0.0003 0.4639 -0.0015 0.6452 0.0138 0.1736 -0.0041 0.0186 0.0075 0.0052 -0.0042 -0.0093 ( 46.77%) 0.6839* C 11 s( 27.90%)p 2.58( 72.02%)d 0.00( 0.08%) 0.0000 0.5279 -0.0170 0.0018 -0.4261 -0.0031 -0.7045 -0.0177 -0.2048 -0.0060 0.0220 0.0053 0.0099 -0.0086 -0.0125 36. (1.89398) BD ( 1) C 4-Br 15 ( 24.79%) 0.4979* C 4 s( 1.90%)p51.53( 97.92%)d 0.09( 0.18%) 0.0000 -0.1210 -0.0659 -0.0047 -0.6696 0.0584 0.4343 -0.0555 0.5787 -0.0288 0.0328 0.0148 -0.0156 0.0018 0.0149 ( 75.21%) 0.8672*Br 15 s( 2.27%)p43.00( 97.49%)d 0.11( 0.25%) 0.0000 0.0000 0.0000 0.1504 -0.0079 -0.0015 0.0009 0.0002 0.0000 0.0000 0.4090 0.0083 0.0000 0.0000 -0.8848 -0.0036 0.0000 0.0000 0.1564 -0.0100 0.0000 0.0392 0.0000 0.0199 0.0000 -0.0170 0.0000 0.0002 0.0000 0.0158 37. (1.97884) BD ( 1) C 5- C 6 ( 52.53%) 0.7248* C 5 s( 28.61%)p 2.49( 71.34%)d 0.00( 0.04%) 0.0000 0.5349 -0.0071 -0.0022 -0.6594 -0.0144 -0.5107 0.0168 0.1307 -0.0147 0.0171 -0.0058 -0.0065 0.0016 -0.0067 ( 47.47%) 0.6890* C 6 s( 25.43%)p 2.93( 74.51%)d 0.00( 0.06%) 0.0000 0.5042 -0.0084 0.0023 0.6926 -0.0029 0.5021 0.0199 -0.1121 -0.0197 0.0190 -0.0028 -0.0027 0.0085 -0.0120 38. (1.94650) BD ( 1) C 5- H 9 ( 64.90%) 0.8056* C 5 s( 22.26%)p 3.49( 77.65%)d 0.00( 0.09%) 0.0000 0.4718 0.0089 0.0017 0.3548 -0.0160 -0.1652 0.0133 -0.7892 -0.0053 -0.0060 -0.0221 0.0071 0.0068 0.0152 ( 35.10%) 0.5925* H 9 s(100.00%) 1.0000 0.0022 39. (1.95808) BD ( 1) C 5- H 10 ( 64.39%) 0.8024* C 5 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.09%) 0.0000 0.4811 0.0078 0.0018 -0.2588 -0.0059 0.8367 -0.0136 -0.0041 -0.0184 -0.0098 0.0007 0.0028 -0.0243 -0.0124 ( 35.61%) 0.5968* H 10 s(100.00%) 1.0000 0.0016 40. (1.97839) BD ( 1) C 6- H 7 ( 63.96%) 0.7997* C 6 s( 24.10%)p 3.15( 75.82%)d 0.00( 0.08%) 0.0000 0.4909 0.0016 -0.0017 -0.4551 -0.0063 -0.0296 0.0034 -0.7415 0.0201 0.0007 0.0210 0.0004 0.0057 0.0179 ( 36.04%) 0.6003* H 7 s(100.00%) 1.0000 0.0013 41. (1.98182) BD ( 1) C 6- H 8 ( 62.73%) 0.7920* C 6 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 0.4802 0.0094 -0.0021 -0.5099 -0.0172 0.3585 -0.0020 0.6158 -0.0202 -0.0115 -0.0204 0.0157 0.0025 0.0087 ( 37.27%) 0.6105* H 8 s(100.00%) 1.0000 0.0024 42. (1.98517) BD ( 1) C 11- H 12 ( 63.97%) 0.7998* C 11 s( 25.26%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0000 0.5026 0.0028 -0.0005 0.6904 0.0030 -0.1832 0.0257 0.4854 -0.0075 -0.0111 0.0228 -0.0078 0.0105 -0.0004 ( 36.03%) 0.6002* H 12 s(100.00%) 1.0000 0.0008 43. (1.97420) BD ( 1) C 11- H 13 ( 64.44%) 0.8028* C 11 s( 24.43%)p 3.09( 75.49%)d 0.00( 0.08%) 0.0000 0.4943 0.0033 -0.0005 0.2548 0.0154 0.4230 0.0078 -0.7144 0.0182 0.0048 -0.0088 -0.0176 -0.0055 0.0191 ( 35.56%) 0.5963* H 13 s(100.00%) 1.0000 0.0006 44. (1.93224) BD ( 1) C 11- H 14 ( 64.28%) 0.8017* C 11 s( 22.40%)p 3.46( 77.51%)d 0.00( 0.09%) 0.0000 0.4732 0.0068 -0.0005 -0.5246 0.0191 0.5374 0.0140 0.4588 0.0025 -0.0174 -0.0197 0.0127 0.0074 -0.0057 ( 35.72%) 0.5977* H 14 s(100.00%) 1.0000 0.0013 ---------------- non-Lewis ---------------------------------------------------- 45. (0.01287) BD*( 1) C 1- C 2 ( 51.91%) 0.7205* C 1 s( 25.69%)p 2.89( 74.25%)d 0.00( 0.06%) 0.0000 -0.5068 0.0069 -0.0025 -0.4574 0.0044 -0.0280 0.0244 -0.7292 -0.0169 -0.0029 -0.0195 -0.0035 -0.0056 -0.0128 ( 48.09%) -0.6934* C 2 s( 28.46%)p 2.51( 71.50%)d 0.00( 0.04%) 0.0000 -0.5334 0.0047 0.0024 0.4361 0.0096 0.0351 0.0272 0.7230 -0.0054 0.0001 -0.0138 0.0035 -0.0040 -0.0150 46. (0.01168) BD*( 1) C 1- C 6 ( 50.20%) 0.7085* C 1 s( 26.79%)p 2.73( 73.15%)d 0.00( 0.05%) 0.0000 -0.5176 0.0065 -0.0023 0.2174 0.0241 -0.7870 0.0018 0.2532 0.0147 0.0067 -0.0025 0.0084 0.0179 0.0100 ( 49.80%) -0.7057* C 6 s( 27.35%)p 2.65( 72.60%)d 0.00( 0.05%) 0.0000 -0.5229 0.0057 -0.0024 -0.2276 0.0208 0.7855 0.0169 -0.2374 0.0105 0.0120 -0.0043 0.0107 0.0125 0.0088 47. (0.01422) BD*( 1) C 1- H 19 ( 37.19%) 0.6098* C 1 s( 23.36%)p 3.28( 76.55%)d 0.00( 0.09%) 0.0000 -0.4833 -0.0088 0.0021 -0.4789 0.0225 0.3859 0.0166 0.6217 0.0005 0.0129 0.0206 -0.0147 -0.0044 -0.0067 ( 62.81%) -0.7926* H 19 s(100.00%) -1.0000 -0.0027 48. (0.00910) BD*( 1) C 1- H 20 ( 35.98%) 0.5998* C 1 s( 24.09%)p 3.15( 75.83%)d 0.00( 0.08%) 0.0000 -0.4908 -0.0018 0.0017 0.7156 -0.0163 0.4792 0.0016 -0.1269 0.0153 -0.0216 0.0073 0.0052 -0.0094 0.0124 ( 64.02%) -0.8001* H 20 s(100.00%) -1.0000 -0.0014 49. (0.02140) BD*( 1) C 2- C 3 ( 53.52%) 0.7316* C 2 s( 25.36%)p 2.94( 74.57%)d 0.00( 0.07%) 0.0000 -0.5033 0.0164 0.0017 -0.6685 -0.0258 -0.5428 -0.0012 0.0587 -0.0113 -0.0229 0.0016 0.0012 -0.0034 0.0133 ( 46.48%) -0.6817* C 3 s( 34.12%)p 1.93( 65.83%)d 0.00( 0.05%) 0.0000 -0.5840 0.0100 0.0019 0.6055 -0.0048 0.5385 0.0150 0.0028 -0.0375 -0.0195 -0.0043 -0.0003 -0.0025 0.0103 50. (0.01451) BD*( 1) C 2- H 17 ( 36.10%) 0.6008* C 2 s( 22.12%)p 3.52( 77.79%)d 0.00( 0.09%) 0.0000 -0.4702 -0.0116 -0.0018 0.5246 -0.0004 -0.2813 0.0263 -0.6503 -0.0023 0.0103 0.0202 -0.0175 -0.0012 -0.0101 ( 63.90%) -0.7994* H 17 s(100.00%) -1.0000 -0.0031 51. (0.01004) BD*( 1) C 2- H 18 ( 35.43%) 0.5953* C 2 s( 24.04%)p 3.16( 75.88%)d 0.00( 0.08%) 0.0000 -0.4903 -0.0041 -0.0017 -0.2925 0.0202 0.7892 -0.0083 -0.2235 -0.0026 0.0177 -0.0054 0.0129 0.0129 0.0111 ( 64.57%) -0.8035* H 18 s(100.00%) -1.0000 -0.0019 52. (0.02743) BD*( 1) C 3- C 4 ( 50.54%) 0.7109* C 3 s( 30.11%)p 2.32( 69.79%)d 0.00( 0.11%) 0.0000 -0.5485 0.0133 0.0014 0.0967 0.0017 -0.7060 -0.0257 0.4350 -0.0110 0.0000 0.0015 0.0281 0.0161 -0.0036 ( 49.46%) -0.7033* C 4 s( 31.28%)p 2.19( 68.64%)d 0.00( 0.08%) 0.0000 -0.5593 0.0013 0.0001 0.0368 0.0043 0.6235 -0.0081 -0.5439 -0.0195 0.0031 -0.0022 0.0232 0.0168 0.0004 53. (0.14993) BD*( 1) C 3-Br 15 ( 62.66%) 0.7916* C 3 s( 6.98%)p13.30( 92.85%)d 0.02( 0.17%) 0.0000 0.2585 0.0543 0.0016 0.6515 -0.0178 -0.4488 0.0096 -0.5482 0.0409 -0.0160 -0.0345 0.0103 0.0111 0.0069 ( 37.34%) -0.6110*Br 15 s( 6.36%)p14.65( 93.25%)d 0.06( 0.39%) 0.0000 0.0000 0.0000 -0.2516 0.0190 0.0001 -0.0006 -0.0002 0.0000 0.0000 -0.5276 -0.0157 0.0000 0.0000 -0.1491 0.0053 0.0000 0.0000 0.7944 0.0207 0.0000 -0.0223 0.0000 -0.0509 0.0000 0.0176 0.0000 0.0197 0.0000 0.0104 54. (0.01590) BD*( 1) C 3- H 16 ( 34.18%) 0.5847* C 3 s( 28.92%)p 2.45( 70.99%)d 0.00( 0.09%) 0.0000 -0.5377 -0.0010 -0.0022 -0.4429 0.0131 -0.0823 0.0181 -0.7117 -0.0038 -0.0054 -0.0254 -0.0047 -0.0075 -0.0130 ( 65.82%) -0.8113* H 16 s(100.00%) -1.0000 -0.0041 55. (0.02532) BD*( 1) C 4- C 5 ( 46.73%) 0.6836* C 4 s( 33.36%)p 2.00( 66.59%)d 0.00( 0.05%) 0.0000 0.5775 -0.0017 -0.0002 -0.5734 0.0044 0.0472 0.0191 -0.5783 -0.0092 0.0011 0.0205 -0.0013 0.0079 0.0046 ( 53.27%) -0.7299* C 5 s( 25.96%)p 2.85( 73.96%)d 0.00( 0.08%) 0.0000 0.5093 -0.0145 -0.0020 0.6091 0.0158 -0.1006 0.0054 0.5984 0.0074 -0.0038 0.0240 -0.0027 0.0126 0.0063 56. (0.01368) BD*( 1) C 4- C 11 ( 46.77%) 0.6839* C 4 s( 33.76%)p 1.96( 66.18%)d 0.00( 0.05%) 0.0000 0.5810 -0.0067 -0.0003 0.4639 -0.0015 0.6452 0.0138 0.1736 -0.0041 0.0186 0.0075 0.0052 -0.0042 -0.0093 ( 53.23%) -0.7296* C 11 s( 27.90%)p 2.58( 72.02%)d 0.00( 0.08%) 0.0000 0.5279 -0.0170 0.0018 -0.4261 -0.0031 -0.7045 -0.0177 -0.2048 -0.0060 0.0220 0.0053 0.0099 -0.0086 -0.0125 57. (0.22258) BD*( 1) C 4-Br 15 ( 75.21%) 0.8672* C 4 s( 1.90%)p51.53( 97.92%)d 0.09( 0.18%) 0.0000 0.1210 0.0659 0.0047 0.6696 -0.0584 -0.4343 0.0555 -0.5787 0.0288 -0.0328 -0.0148 0.0156 -0.0018 -0.0149 ( 24.79%) -0.4979*Br 15 s( 2.27%)p43.00( 97.49%)d 0.11( 0.25%) 0.0000 0.0000 0.0000 -0.1504 0.0079 0.0015 -0.0009 -0.0002 0.0000 0.0000 -0.4090 -0.0083 0.0000 0.0000 0.8848 0.0036 0.0000 0.0000 -0.1564 0.0100 0.0000 -0.0392 0.0000 -0.0199 0.0000 0.0170 0.0000 -0.0002 0.0000 -0.0158 58. (0.01325) BD*( 1) C 5- C 6 ( 47.47%) 0.6890* C 5 s( 28.61%)p 2.49( 71.34%)d 0.00( 0.04%) 0.0000 0.5349 -0.0071 -0.0022 -0.6594 -0.0144 -0.5107 0.0168 0.1307 -0.0147 0.0171 -0.0058 -0.0065 0.0016 -0.0067 ( 52.53%) -0.7248* C 6 s( 25.43%)p 2.93( 74.51%)d 0.00( 0.06%) 0.0000 0.5042 -0.0084 0.0023 0.6926 -0.0029 0.5021 0.0199 -0.1121 -0.0197 0.0190 -0.0028 -0.0027 0.0085 -0.0120 59. (0.01138) BD*( 1) C 5- H 9 ( 35.10%) 0.5925* C 5 s( 22.26%)p 3.49( 77.65%)d 0.00( 0.09%) 0.0000 -0.4718 -0.0089 -0.0017 -0.3548 0.0160 0.1652 -0.0133 0.7892 0.0053 0.0060 0.0221 -0.0071 -0.0068 -0.0152 ( 64.90%) -0.8056* H 9 s(100.00%) -1.0000 -0.0022 60. (0.01028) BD*( 1) C 5- H 10 ( 35.61%) 0.5968* C 5 s( 23.15%)p 3.32( 76.76%)d 0.00( 0.09%) 0.0000 -0.4811 -0.0078 -0.0018 0.2588 0.0059 -0.8367 0.0136 0.0041 0.0184 0.0098 -0.0007 -0.0028 0.0243 0.0124 ( 64.39%) -0.8024* H 10 s(100.00%) -1.0000 -0.0016 61. (0.00827) BD*( 1) C 6- H 7 ( 36.04%) 0.6003* C 6 s( 24.10%)p 3.15( 75.82%)d 0.00( 0.08%) 0.0000 -0.4909 -0.0016 0.0017 0.4551 0.0063 0.0296 -0.0034 0.7415 -0.0201 -0.0007 -0.0210 -0.0004 -0.0057 -0.0179 ( 63.96%) -0.7997* H 7 s(100.00%) -1.0000 -0.0013 62. (0.01224) BD*( 1) C 6- H 8 ( 37.27%) 0.6105* C 6 s( 23.07%)p 3.33( 76.84%)d 0.00( 0.09%) 0.0000 -0.4802 -0.0094 0.0021 0.5099 0.0172 -0.3585 0.0020 -0.6158 0.0202 0.0115 0.0204 -0.0157 -0.0025 -0.0087 ( 62.73%) -0.7920* H 8 s(100.00%) -1.0000 -0.0024 63. (0.00515) BD*( 1) C 11- H 12 ( 36.03%) 0.6002* C 11 s( 25.26%)p 2.96( 74.66%)d 0.00( 0.08%) 0.0000 -0.5026 -0.0028 0.0005 -0.6904 -0.0030 0.1832 -0.0257 -0.4854 0.0075 0.0111 -0.0228 0.0078 -0.0105 0.0004 ( 63.97%) -0.7998* H 12 s(100.00%) -1.0000 -0.0008 64. (0.00522) BD*( 1) C 11- H 13 ( 35.56%) 0.5963* C 11 s( 24.43%)p 3.09( 75.49%)d 0.00( 0.08%) 0.0000 -0.4943 -0.0033 0.0005 -0.2548 -0.0154 -0.4230 -0.0078 0.7144 -0.0182 -0.0048 0.0088 0.0176 0.0055 -0.0191 ( 64.44%) -0.8028* H 13 s(100.00%) -1.0000 -0.0006 65. (0.00780) BD*( 1) C 11- H 14 ( 35.72%) 0.5977* C 11 s( 22.40%)p 3.46( 77.51%)d 0.00( 0.09%) 0.0000 -0.4732 -0.0068 0.0005 0.5246 -0.0191 -0.5374 -0.0140 -0.4588 -0.0025 0.0174 0.0197 -0.0127 -0.0074 0.0057 ( 64.28%) -0.8017* H 14 s(100.00%) -1.0000 -0.0013 66. (0.00390) RY ( 1) C 1 s( 2.74%)p33.37( 91.59%)d 2.06( 5.66%) 0.0000 -0.0163 0.1647 0.0082 -0.0356 -0.8323 -0.0113 -0.2231 0.0141 0.4145 -0.1844 -0.0707 0.0800 -0.0229 0.1034 67. (0.00155) RY ( 2) C 1 s( 0.58%)p99.99( 81.85%)d30.34( 17.57%) 0.0000 0.0191 0.0735 0.0050 0.0060 -0.0231 0.0045 0.8385 0.0079 0.3388 0.1313 -0.2204 0.3302 -0.0168 -0.0235 68. (0.00094) RY ( 3) C 1 s( 1.27%)p71.10( 89.98%)d 6.92( 8.76%) 0.0000 0.0050 0.1111 0.0170 -0.0103 0.4854 0.0139 -0.3623 -0.0157 0.7297 -0.0518 -0.0966 0.1160 -0.0670 -0.2399 69. (0.00032) RY ( 4) C 1 s( 65.99%)p 0.03( 1.91%)d 0.49( 32.10%) 0.0000 -0.0021 0.7950 0.1668 0.0144 -0.0269 0.0059 -0.0480 0.0020 -0.1256 0.5041 0.0165 -0.1379 -0.1856 -0.1147 70. (0.00016) RY ( 5) C 1 s( 7.57%)p 0.14( 1.04%)d12.08( 91.39%) 0.0000 0.0015 0.2481 0.1189 -0.0030 -0.0227 0.0021 0.0668 -0.0060 -0.0733 -0.2744 0.5607 0.3282 0.5098 -0.3958 71. (0.00008) RY ( 6) C 1 s( 1.32%)p 6.29( 8.29%)d68.55( 90.39%) 72. (0.00005) RY ( 7) C 1 s( 16.43%)p 0.61( 10.02%)d 4.48( 73.55%) 73. (0.00001) RY ( 8) C 1 s( 5.83%)p 0.65( 3.80%)d15.51( 90.37%) 74. (0.00001) RY ( 9) C 1 s( 33.55%)p 0.27( 9.02%)d 1.71( 57.43%) 75. (0.00000) RY (10) C 1 s( 64.80%)p 0.04( 2.71%)d 0.50( 32.49%) 76. (0.00387) RY ( 1) C 2 s( 1.60%)p57.47( 92.05%)d 3.96( 6.35%) 0.0000 -0.0172 0.1244 -0.0160 0.0144 0.5691 -0.0332 -0.6792 0.0012 0.3659 0.0941 -0.0283 0.1853 0.1041 0.0931 77. (0.00303) RY ( 2) C 2 s( 0.32%)p99.99( 95.76%)d12.32( 3.92%) 0.0000 -0.0014 0.0558 -0.0085 -0.0169 -0.1011 0.0066 0.3751 0.0045 0.8980 0.0429 0.1640 -0.0771 -0.0196 -0.0647 78. (0.00085) RY ( 3) C 2 s( 5.00%)p13.76( 68.85%)d 5.23( 26.15%) 0.0000 0.0124 0.2171 -0.0525 -0.0121 0.6684 -0.0045 0.4833 -0.0109 -0.0886 -0.2625 -0.2192 -0.1861 -0.1886 0.2728 79. (0.00048) RY ( 4) C 2 s( 73.85%)p 0.17( 12.74%)d 0.18( 13.40%) 0.0000 -0.0018 0.8532 -0.1026 0.0225 -0.3123 0.0191 -0.1667 -0.0074 -0.0346 0.0345 0.0659 -0.0852 -0.3044 0.1692 80. (0.00018) RY ( 5) C 2 s( 4.52%)p 0.48( 2.16%)d20.63( 93.31%) 0.0000 -0.0008 0.1629 -0.1367 -0.0039 0.0798 0.0119 -0.1062 0.0099 -0.0609 -0.3126 0.3244 -0.6039 0.5477 -0.2561 81. (0.00015) RY ( 6) C 2 s( 4.70%)p 2.57( 12.09%)d17.72( 83.22%) 0.0000 -0.0067 -0.0965 0.1939 0.0331 -0.2841 0.0143 -0.1356 -0.0061 0.1429 -0.6809 -0.1275 0.1201 0.1850 0.5510 82. (0.00005) RY ( 7) C 2 s( 17.60%)p 0.18( 3.09%)d 4.51( 79.31%) 83. (0.00002) RY ( 8) C 2 s( 17.24%)p 0.25( 4.30%)d 4.55( 78.46%) 84. (0.00001) RY ( 9) C 2 s( 15.93%)p 0.53( 8.43%)d 4.75( 75.64%) 85. (0.00000) RY (10) C 2 s( 59.25%)p 0.01( 0.80%)d 0.67( 39.95%) 86. (0.00501) RY ( 1) C 3 s( 0.65%)p99.99( 94.07%)d 8.18( 5.29%) 0.0000 -0.0141 0.0791 0.0042 0.0023 0.5821 0.0074 0.5470 0.0381 0.5487 0.0002 -0.1772 0.0369 -0.1368 -0.0376 87. (0.00358) RY ( 2) C 3 s( 15.88%)p 4.32( 68.61%)d 0.98( 15.51%) 0.0000 -0.0061 0.3984 0.0039 -0.0376 -0.6462 0.0112 0.4998 0.0310 0.1274 -0.2979 0.0036 0.0933 0.0813 -0.2259 88. (0.00215) RY ( 3) C 3 s( 0.30%)p99.99( 73.05%)d88.76( 26.65%) 0.0000 0.0312 0.0449 -0.0031 0.0112 0.2779 -0.0355 0.4320 -0.0173 -0.6819 -0.0749 0.4004 0.1573 -0.2645 -0.0766 89. (0.00072) RY ( 4) C 3 s( 33.69%)p 0.15( 5.22%)d 1.81( 61.09%) 0.0000 0.0074 0.5786 -0.0456 -0.0411 0.1587 0.0190 -0.0507 0.0094 -0.1494 -0.1094 -0.1540 0.1748 0.2664 0.6882 90. (0.00070) RY ( 5) C 3 s( 16.44%)p 1.49( 24.55%)d 3.59( 59.01%) 0.0000 -0.0154 0.3990 -0.0706 -0.0070 -0.0013 0.0138 -0.3823 -0.0069 0.3149 -0.1015 0.4531 0.0860 -0.6058 -0.0022 91. (0.00037) RY ( 6) C 3 s( 4.13%)p 1.72( 7.11%)d21.50( 88.77%) 0.0000 0.0107 0.1887 -0.0747 -0.0058 0.0841 -0.0160 -0.0712 0.0274 -0.2406 -0.3642 -0.4629 -0.6500 -0.3252 -0.1113 92. (0.00021) RY ( 7) C 3 s( 33.10%)p 0.14( 4.76%)d 1.88( 62.14%) 0.0000 -0.0001 0.4992 -0.2861 0.0007 0.1718 0.0187 -0.1004 0.0002 -0.0873 0.5061 0.0410 -0.1385 0.3081 -0.4995 93. (0.00007) RY ( 8) C 3 s( 3.95%)p 4.61( 18.18%)d19.73( 77.87%) 94. (0.00002) RY ( 9) C 3 s( 0.49%)p 9.92( 4.88%)d99.99( 94.62%) 95. (0.00000) RY (10) C 3 s( 91.25%)p 0.00( 0.11%)d 0.09( 8.64%) 96. (0.00710) RY ( 1) C 4 s( 16.39%)p 4.74( 77.66%)d 0.36( 5.96%) 0.0000 -0.0163 0.4039 0.0227 -0.0743 -0.6544 0.0561 0.3487 0.0546 0.4638 -0.1657 -0.1245 0.1077 0.0109 -0.0699 97. (0.00427) RY ( 2) C 4 s( 0.75%)p99.99( 95.48%)d 5.04( 3.77%) 0.0000 -0.0131 0.0844 -0.0130 -0.0007 0.6782 0.0108 0.4910 0.0041 0.5037 -0.1256 0.0631 0.0046 -0.0426 0.1268 98. (0.00277) RY ( 3) C 4 s( 2.41%)p39.24( 94.72%)d 1.19( 2.87%) 0.0000 0.0196 0.1539 -0.0082 0.0117 0.0851 0.0008 -0.7528 -0.0251 0.6103 0.1257 -0.0173 -0.0001 0.0665 0.0904 99. (0.00104) RY ( 4) C 4 s( 24.69%)p 0.21( 5.07%)d 2.84( 70.24%) 0.0000 -0.0043 0.4896 -0.0846 0.0001 0.0137 -0.0023 0.1295 0.0064 -0.1835 0.5857 -0.0861 -0.2522 0.1718 0.5088 100. (0.00079) RY ( 5) C 4 s( 17.29%)p 0.49( 8.55%)d 4.29( 74.17%) 0.0000 0.0064 0.4128 -0.0492 -0.0120 0.1124 0.0251 -0.1769 0.0003 -0.2019 -0.4387 -0.2593 -0.2801 -0.6276 0.0981 101. (0.00059) RY ( 6) C 4 s( 2.51%)p 0.93( 2.34%)d37.97( 95.16%) 0.0000 0.0062 0.1575 -0.0142 -0.0047 0.0199 -0.0105 -0.0618 0.0153 -0.1370 0.0062 0.2295 0.8452 -0.2526 0.3475 102. (0.00047) RY ( 7) C 4 s( 17.73%)p 0.34( 5.97%)d 4.30( 76.30%) 0.0000 0.0029 0.4122 -0.0861 0.0006 0.0853 0.0073 -0.1134 0.0251 -0.1972 -0.4758 0.4823 -0.0673 0.5454 -0.0440 103. (0.00028) RY ( 8) C 4 s( 21.96%)p 0.22( 4.86%)d 3.33( 73.18%) 0.0000 -0.0031 0.3936 -0.2542 -0.0172 0.2046 -0.0058 0.0028 0.0073 -0.0800 0.3581 -0.0275 0.1870 -0.0987 -0.7471 104. (0.00002) RY ( 9) C 4 s( 34.16%)p 0.17( 5.91%)d 1.75( 59.93%) 105. (0.00000) RY (10) C 4 s( 61.82%)p 0.00( 0.11%)d 0.62( 38.07%) 106. (0.00482) RY ( 1) C 5 s( 0.64%)p99.99( 95.48%)d 6.06( 3.88%) 0.0000 -0.0080 0.0789 -0.0104 -0.0053 -0.0242 0.0278 0.9593 0.0074 0.1822 0.0426 -0.0626 0.0426 0.1720 0.0406 107. (0.00171) RY ( 2) C 5 s( 3.82%)p21.38( 81.64%)d 3.81( 14.54%) 0.0000 0.0047 0.1947 -0.0160 -0.0029 -0.6515 0.0034 -0.1599 0.0200 0.6049 -0.1345 -0.2209 -0.1419 -0.0014 0.2417 108. (0.00082) RY ( 3) C 5 s( 0.76%)p99.99( 80.00%)d25.44( 19.24%) 0.0000 -0.0156 0.0821 -0.0240 0.0119 -0.6649 0.0022 0.0541 0.0100 -0.5956 -0.0434 0.3041 0.1132 0.2917 -0.0123 109. (0.00041) RY ( 4) C 5 s( 80.85%)p 0.07( 5.93%)d 0.16( 13.22%) 0.0000 -0.0002 0.8821 -0.1742 0.0135 0.1016 -0.0148 0.0181 0.0161 -0.2191 0.0647 -0.1327 -0.1776 -0.2692 -0.0800 110. (0.00018) RY ( 5) C 5 s( 0.29%)p13.52( 3.89%)d99.99( 95.83%) 0.0000 -0.0008 0.0074 0.0531 0.0001 0.0860 0.0028 -0.0664 0.0170 -0.1636 -0.4269 -0.6509 -0.0864 0.5124 -0.2869 111. (0.00011) RY ( 6) C 5 s( 8.98%)p 1.61( 14.49%)d 8.53( 76.54%) 0.0000 0.0083 0.2391 -0.1803 -0.0298 0.3272 0.0074 -0.1152 -0.0159 0.1529 -0.2562 0.4445 -0.1160 0.5604 0.4179 112. (0.00004) RY ( 7) C 5 s( 4.71%)p 1.33( 6.26%)d18.89( 89.03%) 113. (0.00003) RY ( 8) C 5 s( 13.08%)p 0.40( 5.19%)d 6.25( 81.74%) 114. (0.00001) RY ( 9) C 5 s( 9.58%)p 0.36( 3.43%)d 9.09( 86.99%) 115. (0.00000) RY (10) C 5 s( 77.31%)p 0.05( 3.98%)d 0.24( 18.71%) 116. (0.00429) RY ( 1) C 6 s( 2.07%)p44.45( 92.19%)d 2.76( 5.73%) 0.0000 -0.0147 0.1432 0.0052 -0.0092 -0.0586 -0.0066 -0.2082 -0.0367 -0.9347 -0.0463 -0.2181 0.0729 -0.0227 -0.0426 117. (0.00154) RY ( 2) C 6 s( 0.31%)p99.99( 82.48%)d54.79( 17.21%) 0.0000 0.0187 0.0528 -0.0006 0.0110 0.7516 0.0021 -0.5039 0.0047 0.0758 -0.2175 0.0174 0.1236 0.3056 0.1256 118. (0.00087) RY ( 3) C 6 s( 1.12%)p79.06( 88.18%)d 9.60( 10.70%) 0.0000 0.0059 0.1046 0.0130 -0.0054 0.4574 -0.0202 0.7972 0.0056 -0.1916 -0.2639 0.1165 0.1505 -0.0341 -0.0056 119. (0.00031) RY ( 4) C 6 s( 82.41%)p 0.03( 2.85%)d 0.18( 14.74%) 0.0000 -0.0012 0.8874 0.1915 0.0114 -0.1450 0.0057 -0.0422 0.0051 0.0746 -0.0857 0.2806 -0.2124 0.1269 -0.0070 120. (0.00017) RY ( 5) C 6 s( 2.58%)p 0.86( 2.23%)d36.86( 95.19%) 0.0000 0.0027 0.1517 0.0531 -0.0007 -0.0135 -0.0027 -0.1136 -0.0045 0.0956 0.1693 0.1472 0.7741 -0.1933 -0.5148 121. (0.00009) RY ( 6) C 6 s( 1.53%)p 4.72( 7.24%)d59.44( 91.22%) 122. (0.00002) RY ( 7) C 6 s( 22.39%)p 0.55( 12.31%)d 2.92( 65.30%) 123. (0.00001) RY ( 8) C 6 s( 7.26%)p 0.88( 6.36%)d11.90( 86.38%) 124. (0.00000) RY ( 9) C 6 s( 25.68%)p 0.06( 1.42%)d 2.84( 72.90%) 125. (0.00000) RY (10) C 6 s( 54.71%)p 0.09( 4.95%)d 0.74( 40.34%) 126. (0.00082) RY ( 1) H 7 s(100.00%) -0.0013 1.0000 127. (0.00139) RY ( 1) H 8 s(100.00%) -0.0024 1.0000 128. (0.00112) RY ( 1) H 9 s(100.00%) -0.0022 1.0000 129. (0.00095) RY ( 1) H 10 s(100.00%) -0.0016 1.0000 130. (0.00394) RY ( 1) C 11 s( 1.38%)p69.50( 95.89%)d 1.98( 2.73%) 0.0000 0.0019 0.1164 0.0160 -0.0140 -0.4403 0.0083 0.5578 -0.0226 -0.6731 0.0015 0.1193 0.0837 0.0767 0.0143 131. (0.00121) RY ( 2) C 11 s( 1.58%)p57.49( 90.68%)d 4.91( 7.75%) 0.0000 0.0039 0.1252 0.0096 -0.0123 -0.6249 -0.0044 0.3062 0.0093 0.6498 0.1384 -0.0192 -0.2394 -0.0097 -0.0226 132. (0.00033) RY ( 3) C 11 s( 22.39%)p 3.27( 73.21%)d 0.20( 4.40%) 0.0000 -0.0171 0.4722 0.0255 -0.0070 0.5647 -0.0341 0.6073 -0.0109 0.2074 0.0199 -0.1482 0.1410 0.0068 -0.0418 133. (0.00014) RY ( 4) C 11 s( 37.29%)p 0.37( 13.75%)d 1.31( 48.96%) 0.0000 0.0059 0.5535 0.2580 0.0006 0.0098 0.0140 -0.3062 0.0159 -0.2078 0.5719 0.0751 -0.3383 -0.1676 -0.1195 134. (0.00007) RY ( 5) C 11 s( 11.74%)p 0.55( 6.45%)d 6.97( 81.81%) 135. (0.00002) RY ( 6) C 11 s( 19.98%)p 0.25( 5.03%)d 3.75( 74.99%) 136. (0.00001) RY ( 7) C 11 s( 38.75%)p 0.19( 7.48%)d 1.39( 53.77%) 137. (0.00000) RY ( 8) C 11 s( 7.93%)p 0.27( 2.18%)d11.34( 89.89%) 138. (0.00000) RY ( 9) C 11 s( 14.73%)p 0.04( 0.59%)d 5.75( 84.68%) 139. (0.00000) RY (10) C 11 s( 44.23%)p 0.11( 5.08%)d 1.15( 50.68%) 140. (0.00072) RY ( 1) H 12 s(100.00%) -0.0008 1.0000 141. (0.00056) RY ( 1) H 13 s(100.00%) -0.0006 1.0000 142. (0.00069) RY ( 1) H 14 s(100.00%) -0.0013 1.0000 143. (0.00206) RY ( 1)Br 15 s( 21.37%)p 1.54( 32.94%)d 2.14( 45.70%) 0.0000 0.0000 0.0000 0.0148 0.4618 -0.0122 0.0104 0.0008 0.0000 0.0000 0.0436 -0.3667 0.0000 0.0000 -0.0314 0.4066 0.0000 0.0000 -0.0334 0.1597 0.0000 -0.4567 0.0000 -0.2766 0.0000 0.3311 0.0000 0.0509 0.0000 -0.2442 144. (0.00103) RY ( 2)Br 15 s( 4.52%)p10.45( 47.27%)d10.65( 48.20%) 0.0000 0.0000 0.0000 0.0045 0.2113 -0.0226 0.0070 0.0034 0.0000 0.0000 0.0171 -0.4442 0.0000 0.0000 0.0070 -0.5078 0.0000 0.0000 -0.0186 0.1300 0.0000 0.1904 0.0000 -0.3292 0.0000 -0.3498 0.0000 0.4611 0.0000 -0.0487 145. (0.00087) RY ( 3)Br 15 s( 8.05%)p 4.60( 37.04%)d 6.82( 54.92%) 0.0000 0.0000 0.0000 0.0040 0.2826 -0.0212 0.0108 0.0058 0.0000 0.0000 0.0059 0.1676 0.0000 0.0000 0.0017 -0.1079 0.0000 0.0000 -0.0261 0.5744 0.0000 0.1822 0.0000 -0.2329 0.0000 0.1764 0.0000 -0.2973 0.0000 0.5850 146. (0.00029) RY ( 4)Br 15 s( 10.82%)p 1.19( 12.86%)d 7.06( 76.32%) 0.0000 0.0000 0.0000 -0.0082 0.3253 0.0203 0.0431 0.0019 0.0000 0.0000 -0.0241 -0.2369 0.0000 0.0000 0.0085 0.2234 0.0000 0.0000 0.0115 -0.1475 0.0000 0.4881 0.0000 -0.0099 0.0000 -0.3452 0.0000 -0.5851 0.0000 -0.2517 147. (0.00020) RY ( 5)Br 15 s( 4.76%)p 1.41( 6.73%)d18.58( 88.50%) 0.0000 0.0000 0.0000 -0.0036 0.2140 -0.0165 0.0396 -0.0028 0.0000 0.0000 -0.0080 -0.2047 0.0000 0.0000 0.0039 0.1559 0.0000 0.0000 0.0070 -0.0313 0.0000 -0.4052 0.0000 0.4498 0.0000 -0.5261 0.0000 0.0258 0.0000 0.4910 148. (0.00010) RY ( 6)Br 15 s( 1.42%)p10.79( 15.27%)d58.84( 83.31%) 0.0000 0.0000 0.0000 -0.0099 0.0778 -0.0317 0.0802 -0.0238 0.0000 0.0000 -0.0173 -0.3340 0.0000 0.0000 0.0123 0.1119 0.0000 0.0000 0.0091 0.1677 0.0000 0.4492 0.0000 0.6111 0.0000 0.4168 0.0000 0.2877 0.0000 0.0361 149. (0.00006) RY ( 7)Br 15 s( 31.77%)p 1.72( 54.49%)d 0.43( 13.74%) 150. (0.00003) RY ( 8)Br 15 s( 97.76%)p 0.02( 1.64%)d 0.01( 0.60%) 151. (0.00001) RY ( 9)Br 15 s( 9.28%)p 5.19( 48.15%)d 4.58( 42.56%) 152. (0.00001) RY (10)Br 15 s( 12.49%)p 3.46( 43.20%)d 3.55( 44.30%) 153. (0.00000) RY (11)Br 15 s( 97.96%)p 0.01( 0.97%)d 0.01( 1.07%) 154. (0.00000) RY (12)Br 15 s( 99.79%)p 0.00( 0.13%)d 0.00( 0.08%) 155. (0.00120) RY ( 1) H 16 s(100.00%) -0.0041 1.0000 156. (0.00140) RY ( 1) H 17 s(100.00%) -0.0031 1.0000 157. (0.00098) RY ( 1) H 18 s(100.00%) -0.0019 1.0000 158. (0.00141) RY ( 1) H 19 s(100.00%) -0.0027 1.0000 159. (0.00082) RY ( 1) H 20 s(100.00%) -0.0014 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 23. LP ( 2)Br 15 -- -- 55.7 32.3 -- -- -- -- 24. BD ( 1) C 1- C 2 31.6 3.6 -- -- -- 148.7 185.8 1.2 25. BD ( 1) C 1- C 6 106.7 105.6 -- -- -- 74.5 285.3 1.2 28. BD ( 1) C 2- C 3 91.6 40.4 92.8 38.6 2.2 89.6 221.6 1.8 31. BD ( 1) C 3- C 4 126.4 92.2 122.3 96.3 5.4 49.2 268.2 5.4 32. BD ( 1) C 3-Br 15 134.0 341.3 125.7 328.0 13.1 34.9 192.3 22.7 34. BD ( 1) C 4- C 5 134.0 173.4 135.5 174.7 1.8 46.4 351.7 1.3 35. BD ( 1) C 4- C 11 76.9 56.1 77.5 54.0 2.1 104.0 238.5 2.5 36. BD ( 1) C 4-Br 15 104.3 311.2 124.5 325.3 23.9 96.6 116.6 25.4 39. BD ( 1) C 5- H 10 91.3 105.8 90.2 106.4 1.2 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 10. CR ( 3)Br 15 143. RY ( 1)Br 15 0.53 28.45 0.110 22. LP ( 1)Br 15 53. BD*( 1) C 3-Br 15 0.64 0.70 0.019 22. LP ( 1)Br 15 57. BD*( 1) C 4-Br 15 1.47 0.64 0.027 22. LP ( 1)Br 15 96. RY ( 1) C 4 0.63 1.59 0.028 23. LP ( 2)Br 15 49. BD*( 1) C 2- C 3 1.22 0.69 0.026 23. LP ( 2)Br 15 54. BD*( 1) C 3- H 16 0.88 0.78 0.023 24. BD ( 1) C 1- C 2 50. BD*( 1) C 2- H 17 0.52 0.95 0.020 24. BD ( 1) C 1- C 2 51. BD*( 1) C 2- H 18 0.64 0.98 0.022 24. BD ( 1) C 1- C 2 54. BD*( 1) C 3- H 16 2.07 0.97 0.040 24. BD ( 1) C 1- C 2 61. BD*( 1) C 6- H 7 1.52 1.01 0.035 24. BD ( 1) C 1- C 2 88. RY ( 3) C 3 0.75 1.55 0.030 24. BD ( 1) C 1- C 2 116. RY ( 1) C 6 1.06 1.59 0.037 25. BD ( 1) C 1- C 6 48. BD*( 1) C 1- H 20 0.56 1.00 0.021 25. BD ( 1) C 1- C 6 51. BD*( 1) C 2- H 18 1.79 0.97 0.037 25. BD ( 1) C 1- C 6 60. BD*( 1) C 5- H 10 1.51 0.95 0.034 25. BD ( 1) C 1- C 6 61. BD*( 1) C 6- H 7 0.60 1.00 0.022 25. BD ( 1) C 1- C 6 76. RY ( 1) C 2 0.82 1.48 0.031 25. BD ( 1) C 1- C 6 106. RY ( 1) C 5 0.63 1.42 0.027 26. BD ( 1) C 1- H 19 50. BD*( 1) C 2- H 17 2.64 0.89 0.043 26. BD ( 1) C 1- H 19 62. BD*( 1) C 6- H 8 2.39 0.92 0.042 27. BD ( 1) C 1- H 20 49. BD*( 1) C 2- C 3 3.73 0.82 0.049 27. BD ( 1) C 1- H 20 58. BD*( 1) C 5- C 6 3.37 0.82 0.047 27. BD ( 1) C 1- H 20 78. RY ( 3) C 2 0.64 1.52 0.028 28. BD ( 1) C 2- C 3 48. BD*( 1) C 1- H 20 1.07 1.08 0.030 28. BD ( 1) C 2- C 3 51. BD*( 1) C 2- H 18 0.52 1.05 0.021 28. BD ( 1) C 2- C 3 52. BD*( 1) C 3- C 4 0.72 0.96 0.024 28. BD ( 1) C 2- C 3 54. BD*( 1) C 3- H 16 0.67 1.04 0.024 28. BD ( 1) C 2- C 3 56. BD*( 1) C 4- C 11 1.93 0.97 0.039 28. BD ( 1) C 2- C 3 66. RY ( 1) C 1 0.97 1.65 0.036 28. BD ( 1) C 2- C 3 97. RY ( 2) C 4 1.16 1.59 0.038 29. BD ( 1) C 2- H 17 47. BD*( 1) C 1- H 19 2.38 0.94 0.042 29. BD ( 1) C 2- H 17 53. BD*( 1) C 3-Br 15 9.82 0.42 0.058 30. BD ( 1) C 2- H 18 46. BD*( 1) C 1- C 6 2.54 0.87 0.042 30. BD ( 1) C 2- H 18 52. BD*( 1) C 3- C 4 3.77 0.84 0.050 30. BD ( 1) C 2- H 18 53. BD*( 1) C 3-Br 15 1.46 0.43 0.022 30. BD ( 1) C 2- H 18 67. RY ( 2) C 1 0.65 1.41 0.027 31. BD ( 1) C 3- C 4 49. BD*( 1) C 2- C 3 0.78 1.03 0.025 31. BD ( 1) C 3- C 4 51. BD*( 1) C 2- H 18 0.85 1.12 0.028 31. BD ( 1) C 3- C 4 54. BD*( 1) C 3- H 16 0.57 1.11 0.022 31. BD ( 1) C 3- C 4 55. BD*( 1) C 4- C 5 0.58 1.02 0.022 31. BD ( 1) C 3- C 4 56. BD*( 1) C 4- C 11 0.59 1.03 0.022 31. BD ( 1) C 3- C 4 64. BD*( 1) C 11- H 13 0.82 1.10 0.027 31. BD ( 1) C 3- C 4 76. RY ( 1) C 2 1.36 1.63 0.042 31. BD ( 1) C 3- C 4 106. RY ( 1) C 5 0.85 1.56 0.033 31. BD ( 1) C 3- C 4 130. RY ( 1) C 11 1.34 1.39 0.038 31. BD ( 1) C 3- C 4 143. RY ( 1)Br 15 0.60 1.18 0.024 32. BD ( 1) C 3-Br 15 50. BD*( 1) C 2- H 17 2.20 0.90 0.040 32. BD ( 1) C 3-Br 15 53. BD*( 1) C 3-Br 15 0.78 0.42 0.016 32. BD ( 1) C 3-Br 15 57. BD*( 1) C 4-Br 15 15.62 0.36 0.067 32. BD ( 1) C 3-Br 15 77. RY ( 2) C 2 1.10 1.26 0.033 32. BD ( 1) C 3-Br 15 98. RY ( 3) C 4 0.70 1.31 0.027 33. BD ( 1) C 3- H 16 45. BD*( 1) C 1- C 2 2.12 0.93 0.040 33. BD ( 1) C 3- H 16 55. BD*( 1) C 4- C 5 3.09 0.91 0.047 33. BD ( 1) C 3- H 16 97. RY ( 2) C 4 0.73 1.54 0.030 34. BD ( 1) C 4- C 5 52. BD*( 1) C 3- C 4 0.56 0.97 0.021 34. BD ( 1) C 4- C 5 54. BD*( 1) C 3- H 16 1.44 1.05 0.035 34. BD ( 1) C 4- C 5 56. BD*( 1) C 4- C 11 0.58 0.98 0.021 34. BD ( 1) C 4- C 5 59. BD*( 1) C 5- H 9 0.55 1.04 0.021 34. BD ( 1) C 4- C 5 61. BD*( 1) C 6- H 7 0.75 1.09 0.025 34. BD ( 1) C 4- C 5 63. BD*( 1) C 11- H 12 0.96 1.05 0.028 34. BD ( 1) C 4- C 5 86. RY ( 1) C 3 0.94 1.57 0.034 34. BD ( 1) C 4- C 5 116. RY ( 1) C 6 0.97 1.68 0.036 34. BD ( 1) C 4- C 5 130. RY ( 1) C 11 0.98 1.34 0.032 35. BD ( 1) C 4- C 11 49. BD*( 1) C 2- C 3 1.61 0.98 0.036 35. BD ( 1) C 4- C 11 52. BD*( 1) C 3- C 4 0.57 0.98 0.021 35. BD ( 1) C 4- C 11 55. BD*( 1) C 4- C 5 0.69 0.98 0.023 35. BD ( 1) C 4- C 11 58. BD*( 1) C 5- C 6 1.02 0.98 0.028 35. BD ( 1) C 4- C 11 64. BD*( 1) C 11- H 13 0.51 1.06 0.021 35. BD ( 1) C 4- C 11 86. RY ( 1) C 3 1.12 1.58 0.038 35. BD ( 1) C 4- C 11 106. RY ( 1) C 5 0.81 1.52 0.031 36. BD ( 1) C 4-Br 15 49. BD*( 1) C 2- C 3 0.99 0.76 0.024 36. BD ( 1) C 4-Br 15 53. BD*( 1) C 3-Br 15 23.31 0.34 0.079 36. BD ( 1) C 4-Br 15 54. BD*( 1) C 3- H 16 0.56 0.84 0.019 36. BD ( 1) C 4-Br 15 57. BD*( 1) C 4-Br 15 1.02 0.28 0.015 36. BD ( 1) C 4-Br 15 60. BD*( 1) C 5- H 10 0.88 0.83 0.024 36. BD ( 1) C 4-Br 15 65. BD*( 1) C 11- H 14 2.55 0.80 0.040 36. BD ( 1) C 4-Br 15 87. RY ( 2) C 3 1.21 1.27 0.035 36. BD ( 1) C 4-Br 15 88. RY ( 3) C 3 0.56 1.42 0.025 36. BD ( 1) C 4-Br 15 131. RY ( 2) C 11 0.60 1.17 0.024 36. BD ( 1) C 4-Br 15 143. RY ( 1)Br 15 0.57 0.91 0.020 37. BD ( 1) C 5- C 6 48. BD*( 1) C 1- H 20 1.38 1.01 0.033 37. BD ( 1) C 5- C 6 55. BD*( 1) C 4- C 5 0.53 0.89 0.019 37. BD ( 1) C 5- C 6 56. BD*( 1) C 4- C 11 2.02 0.90 0.038 37. BD ( 1) C 5- C 6 57. BD*( 1) C 4-Br 15 1.27 0.41 0.020 37. BD ( 1) C 5- C 6 59. BD*( 1) C 5- H 9 0.64 0.96 0.022 37. BD ( 1) C 5- C 6 60. BD*( 1) C 5- H 10 0.54 0.96 0.020 37. BD ( 1) C 5- C 6 66. RY ( 1) C 1 0.90 1.59 0.034 37. BD ( 1) C 5- C 6 98. RY ( 3) C 4 0.63 1.36 0.026 38. BD ( 1) C 5- H 9 52. BD*( 1) C 3- C 4 1.20 0.85 0.029 38. BD ( 1) C 5- H 9 57. BD*( 1) C 4-Br 15 7.11 0.37 0.046 38. BD ( 1) C 5- H 9 62. BD*( 1) C 6- H 8 1.87 0.95 0.038 38. BD ( 1) C 5- H 9 96. RY ( 1) C 4 0.81 1.32 0.029 38. BD ( 1) C 5- H 9 116. RY ( 1) C 6 0.68 1.56 0.029 39. BD ( 1) C 5- H 10 46. BD*( 1) C 1- C 6 2.49 0.87 0.042 39. BD ( 1) C 5- H 10 52. BD*( 1) C 3- C 4 2.68 0.85 0.043 39. BD ( 1) C 5- H 10 57. BD*( 1) C 4-Br 15 5.27 0.37 0.040 39. BD ( 1) C 5- H 10 117. RY ( 2) C 6 0.64 1.41 0.027 40. BD ( 1) C 6- H 7 45. BD*( 1) C 1- C 2 3.01 0.83 0.045 40. BD ( 1) C 6- H 7 55. BD*( 1) C 4- C 5 3.57 0.82 0.048 41. BD ( 1) C 6- H 8 47. BD*( 1) C 1- H 19 2.61 0.92 0.044 41. BD ( 1) C 6- H 8 59. BD*( 1) C 5- H 9 2.40 0.89 0.041 41. BD ( 1) C 6- H 8 106. RY ( 1) C 5 0.55 1.36 0.025 42. BD ( 1) C 11- H 12 55. BD*( 1) C 4- C 5 3.51 0.86 0.049 42. BD ( 1) C 11- H 12 57. BD*( 1) C 4-Br 15 0.54 0.39 0.013 42. BD ( 1) C 11- H 12 98. RY ( 3) C 4 0.52 1.33 0.024 43. BD ( 1) C 11- H 13 52. BD*( 1) C 3- C 4 3.67 0.86 0.050 43. BD ( 1) C 11- H 13 57. BD*( 1) C 4-Br 15 2.12 0.38 0.025 44. BD ( 1) C 11- H 14 57. BD*( 1) C 4-Br 15 13.29 0.38 0.064 44. BD ( 1) C 11- H 14 96. RY ( 1) C 4 0.59 1.33 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C7H12Br) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.34115 2. CR ( 1) C 2 1.99999 -10.36813 3. CR ( 1) C 3 1.99999 -10.45588 4. CR ( 1) C 4 1.99999 -10.48138 5. CR ( 1) C 5 1.99999 -10.37563 6. CR ( 1) C 6 1.99999 -10.34505 7. CR ( 1) C 11 1.99999 -10.37443 8. CR ( 1)Br 15 2.00000 -475.23202 9. CR ( 2)Br 15 2.00000 -50.64965 10. CR ( 3)Br 15 1.99985 -28.08294 143(g) 11. CR ( 4)Br 15 2.00000 -22.97200 12. CR ( 5)Br 15 1.99998 -40.36804 13. CR ( 6)Br 15 2.00000 -22.97001 14. CR ( 7)Br 15 1.99999 -40.36721 15. CR ( 8)Br 15 2.00000 -22.97082 16. CR ( 9)Br 15 1.99999 -40.36756 17. CR (10)Br 15 1.99999 -2.85557 18. CR (11)Br 15 1.99999 -2.85633 19. CR (12)Br 15 2.00000 -2.85448 20. CR (13)Br 15 2.00000 -2.85554 21. CR (14)Br 15 2.00000 -2.85531 22. LP ( 1)Br 15 1.99655 -0.90573 57(g),53(g),96(v) 23. LP ( 2)Br 15 1.98284 -0.48134 49(v),54(v) 24. BD ( 1) C 1- C 2 1.98373 -0.67812 54(v),61(v),116(v),88(v) 51(g),50(g) 25. BD ( 1) C 1- C 6 1.98524 -0.66615 51(v),60(v),76(v),106(v) 61(g),48(g) 26. BD ( 1) C 1- H 19 1.98054 -0.61251 50(v),62(v) 27. BD ( 1) C 1- H 20 1.97691 -0.60803 49(v),58(v),78(v) 28. BD ( 1) C 2- C 3 1.98406 -0.74808 56(v),97(v),48(v),66(v) 52(g),54(g),51(g) 29. BD ( 1) C 2- H 17 1.94303 -0.63129 53(v),47(v) 30. BD ( 1) C 2- H 18 1.97154 -0.63409 52(v),46(v),53(v),67(v) 31. BD ( 1) C 3- C 4 1.98316 -0.81386 76(v),130(v),51(v),106(v) 64(v),49(g),143(v),56(g) 55(g),54(g) 32. BD ( 1) C 3-Br 15 1.92605 -0.62785 57(g),50(v),77(v),53(g) 98(v) 33. BD ( 1) C 3- H 16 1.98173 -0.70653 55(v),45(v),97(v) 34. BD ( 1) C 4- C 5 1.98305 -0.75933 54(v),130(v),116(v),63(v) 86(v),61(v),56(g),52(g) 59(g) 35. BD ( 1) C 4- C 11 1.98666 -0.77236 49(v),86(v),58(v),106(v) 55(g),52(g),64(g) 36. BD ( 1) C 4-Br 15 1.89398 -0.54518 53(g),65(v),87(v),57(g) 49(v),60(v),131(v),143(g) 88(v),54(v) 37. BD ( 1) C 5- C 6 1.97884 -0.67984 56(v),48(v),57(v),66(v) 59(g),98(v),60(g),55(g) 38. BD ( 1) C 5- H 9 1.94650 -0.64125 57(v),62(v),52(v),96(v) 116(v) 39. BD ( 1) C 5- H 10 1.95808 -0.64080 57(v),52(v),46(v),117(v) 40. BD ( 1) C 6- H 7 1.97839 -0.61100 55(v),45(v) 41. BD ( 1) C 6- H 8 1.98182 -0.61312 47(v),59(v),106(v) 42. BD ( 1) C 11- H 12 1.98517 -0.65508 55(v),57(v),98(v) 43. BD ( 1) C 11- H 13 1.97420 -0.65048 52(v),57(v) 44. BD ( 1) C 11- H 14 1.93224 -0.64832 57(v),96(v) ------ non-Lewis ---------------------------------- 45. BD*( 1) C 1- C 2 0.01287 0.22199 46. BD*( 1) C 1- C 6 0.01168 0.23188 47. BD*( 1) C 1- H 19 0.01422 0.30928 48. BD*( 1) C 1- H 20 0.00910 0.33181 49. BD*( 1) C 2- C 3 0.02140 0.21249 50. BD*( 1) C 2- H 17 0.01451 0.27466 51. BD*( 1) C 2- H 18 0.01004 0.30558 52. BD*( 1) C 3- C 4 0.02743 0.21083 53. BD*( 1) C 3-Br 15 0.14993 -0.20764 54. BD*( 1) C 3- H 16 0.01590 0.29368 55. BD*( 1) C 4- C 5 0.02532 0.20618 56. BD*( 1) C 4- C 11 0.01368 0.21864 57. BD*( 1) C 4-Br 15 0.22258 -0.26637 58. BD*( 1) C 5- C 6 0.01325 0.20904 59. BD*( 1) C 5- H 9 0.01138 0.27994 60. BD*( 1) C 5- H 10 0.01028 0.28430 61. BD*( 1) C 6- H 7 0.00827 0.32965 62. BD*( 1) C 6- H 8 0.01224 0.30733 63. BD*( 1) C 11- H 12 0.00515 0.28771 64. BD*( 1) C 11- H 13 0.00522 0.28550 65. BD*( 1) C 11- H 14 0.00780 0.25633 66. RY ( 1) C 1 0.00390 0.90607 67. RY ( 2) C 1 0.00155 0.77787 68. RY ( 3) C 1 0.00094 0.63697 69. RY ( 4) C 1 0.00032 1.70089 70. RY ( 5) C 1 0.00016 1.78892 71. RY ( 6) C 1 0.00008 1.92795 72. RY ( 7) C 1 0.00005 2.14671 73. RY ( 8) C 1 0.00001 1.88737 74. RY ( 9) C 1 0.00001 1.78152 75. RY (10) C 1 0.00000 3.26121 76. RY ( 1) C 2 0.00387 0.81631 77. RY ( 2) C 2 0.00303 0.63403 78. RY ( 3) C 2 0.00085 0.91369 79. RY ( 4) C 2 0.00048 1.33170 80. RY ( 5) C 2 0.00018 1.76242 81. RY ( 6) C 2 0.00015 1.91717 82. RY ( 7) C 2 0.00005 2.24887 83. RY ( 8) C 2 0.00002 2.28077 84. RY ( 9) C 2 0.00001 1.70581 85. RY (10) C 2 0.00000 3.04241 86. RY ( 1) C 3 0.00501 0.81114 87. RY ( 2) C 3 0.00358 0.72234 88. RY ( 3) C 3 0.00215 0.87447 89. RY ( 4) C 3 0.00072 1.42722 90. RY ( 5) C 3 0.00070 1.38404 91. RY ( 6) C 3 0.00037 1.83642 92. RY ( 7) C 3 0.00021 1.98875 93. RY ( 8) C 3 0.00007 1.62761 94. RY ( 9) C 3 0.00002 1.75051 95. RY (10) C 3 0.00000 3.70070 96. RY ( 1) C 4 0.00710 0.68363 97. RY ( 2) C 4 0.00427 0.83703 98. RY ( 3) C 4 0.00277 0.67990 99. RY ( 4) C 4 0.00104 1.53998 100. RY ( 5) C 4 0.00079 1.67575 101. RY ( 6) C 4 0.00059 1.75305 102. RY ( 7) C 4 0.00047 1.76928 103. RY ( 8) C 4 0.00028 1.97018 104. RY ( 9) C 4 0.00002 2.44019 105. RY (10) C 4 0.00000 3.22576 106. RY ( 1) C 5 0.00482 0.75080 107. RY ( 2) C 5 0.00171 0.80622 108. RY ( 3) C 5 0.00082 0.78416 109. RY ( 4) C 5 0.00041 1.52275 110. RY ( 5) C 5 0.00018 1.68779 111. RY ( 6) C 5 0.00011 1.82714 112. RY ( 7) C 5 0.00004 1.93963 113. RY ( 8) C 5 0.00003 2.17258 114. RY ( 9) C 5 0.00001 1.91219 115. RY (10) C 5 0.00000 3.22153 116. RY ( 1) C 6 0.00429 0.91684 117. RY ( 2) C 6 0.00154 0.76832 118. RY ( 3) C 6 0.00087 0.67031 119. RY ( 4) C 6 0.00031 1.65324 120. RY ( 5) C 6 0.00017 1.72506 121. RY ( 6) C 6 0.00009 1.97406 122. RY ( 7) C 6 0.00002 2.19802 123. RY ( 8) C 6 0.00001 1.97484 124. RY ( 9) C 6 0.00000 1.95515 125. RY (10) C 6 0.00000 3.00577 126. RY ( 1) H 7 0.00082 0.50824 127. RY ( 1) H 8 0.00139 0.52353 128. RY ( 1) H 9 0.00112 0.50910 129. RY ( 1) H 10 0.00095 0.51089 130. RY ( 1) C 11 0.00394 0.57652 131. RY ( 2) C 11 0.00121 0.62483 132. RY ( 3) C 11 0.00033 0.62043 133. RY ( 4) C 11 0.00014 1.61017 134. RY ( 5) C 11 0.00007 1.98329 135. RY ( 6) C 11 0.00002 2.15918 136. RY ( 7) C 11 0.00001 1.71414 137. RY ( 8) C 11 0.00000 1.85047 138. RY ( 9) C 11 0.00000 2.07890 139. RY (10) C 11 0.00000 2.62745 140. RY ( 1) H 12 0.00072 0.50427 141. RY ( 1) H 13 0.00056 0.50021 142. RY ( 1) H 14 0.00069 0.50677 143. RY ( 1)Br 15 0.00206 0.36528 144. RY ( 2)Br 15 0.00103 0.42980 145. RY ( 3)Br 15 0.00087 0.39149 146. RY ( 4)Br 15 0.00029 0.85173 147. RY ( 5)Br 15 0.00020 0.66099 148. RY ( 6)Br 15 0.00010 1.31882 149. RY ( 7)Br 15 0.00006 0.61338 150. RY ( 8)Br 15 0.00003 5.65416 151. RY ( 9)Br 15 0.00001 0.64096 152. RY (10)Br 15 0.00001 0.88671 153. RY (11)Br 15 0.00000 42.41334 154. RY (12)Br 15 0.00000 33.99429 155. RY ( 1) H 16 0.00120 0.40786 156. RY ( 1) H 17 0.00140 0.51789 157. RY ( 1) H 18 0.00098 0.49442 158. RY ( 1) H 19 0.00141 0.53969 159. RY ( 1) H 20 0.00082 0.51329 ------------------------------- Total Lewis 87.29403 ( 99.1978%) Valence non-Lewis 0.62223 ( 0.7071%) Rydberg non-Lewis 0.08375 ( 0.0952%) ------------------------------- Total unit 1 88.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 15 2 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 11 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 19 initial TOPO matrices: NLS = 1; NBI = 18; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 13/19 0.06369501 15 25 0 40 0 1.038 0.986 2 35/60 0.05910661 47 105 0 41 0 0.123 0.067 3 38/93 0.05905340 16 47 -12 0 0 0.012 0.004 QPNRT(38/93): D(0)=0.06668120; D(w)=0.05905340; dbmax=0.012; dbrms=0.004 Timing(sec): search=3.37; Gram matrix=0.22; minimize=0.02; other=0.19 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3. C 0 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 4. C 0 0 1 0 1 0 0 0 0 0 1 0 0 0 1 0 0 5. C 0 0 0 1 0 1 0 0 1 1 0 0 0 0 0 0 0 6. C 1 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 7. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 8. H 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 9. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 10. H 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 11. C 0 0 0 1 0 0 0 0 0 0 0 1 1 1 0 0 0 12. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 14. H 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 15. Br 0 0 1 1 0 0 0 0 0 0 0 0 0 0 2 0 0 16. H 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 20. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 19 20 ---- --- --- --- 1. C 0 1 1 2. C 1 0 0 3. C 0 0 0 4. C 0 0 0 5. C 0 0 0 6. C 0 0 0 7. H 0 0 0 8. H 0 0 0 9. H 0 0 0 10. H 0 0 0 11. C 0 0 0 12. H 0 0 0 13. H 0 0 0 14. H 0 0 0 15. Br 0 0 0 16. H 0 0 0 17. H 0 0 0 18. H 0 0 0 19. H 0 0 0 20. H 0 0 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 37.90 2 9.47 C 3- C 4, ( C 3-Br 15), ( C 4-Br 15), Br 15 3 9.02 C 4- C 11, ( C 4-Br 15), ( C 11- H 14), Br 15 4 5.82 C 2- C 3, ( C 2- H 17), ( C 3-Br 15), Br 15 5 3.64 C 4- C 5, ( C 4-Br 15), ( C 5- H 9), Br 15 6 2.55 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 17 7 2.30 ( C 3- C 4), C 4- C 11, ( C 11- H 13), C 3 8 2.05 C 2- C 3, ( C 2- H 18), ( C 3- C 4), C 4 9 1.83 C 1- C 6, ( C 1- H 19), ( C 6- H 8), H 19 10 1.72 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 9 11 1.64 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3-Br 15), ( C 4- C 11), ( C 4-Br 15), C 2, Br 15 12 1.38 C 3- C 4, ( C 3-Br 15), C 4- C 5, ( C 4- C 11), ( C 4-Br 15), ( C 5- C 6), C 6, Br 15 13 1.38 C 4- C 5, ( C 4-Br 15), ( C 5- H 10), Br 15 14 1.31 ( C 1- C 2), C 2- C 3, ( C 3- H 16), C 1 15 1.27 C 3- C 4, ( C 3-Br 15), C 4- C 5, ( C 4- C 11), ( C 4-Br 15), ( C 5- C 6), C 11, Br 15 16 1.23 C 5- C 6, ( C 5- H 9), ( C 6- H 8), H 8 17 1.21 C 3- C 4, C 3- C 4, ( C 3-Br 15), ( C 3- H 16), ( C 4- C 5), ( C 4-Br 15), Br 15, H 16 18 1.18 ( C 1- C 6), C 5- C 6, ( C 5- H 10), C 1 19 1.11 ( C 1- C 2), C 1- C 6, ( C 6- H 7), C 2 20 1.06 ( C 4- C 5), C 4- C 11, ( C 11- H 12), C 5 21 0.98 C 3- C 4, ( C 3-Br 15), ( C 4- C 5), C 4- C 11, ( C 4-Br 15), ( C 11- H 12), C 5, Br 15 22 0.92 ( C 1- C 2), C 1- C 6, ( C 6- H 7), H 7 23 0.92 C 1- C 6, ( C 1- H 19), ( C 6- H 8), H 8 24 0.86 ( C 4- C 5), C 5- C 6, ( C 6- H 7), C 4 25 0.86 C 1- C 2, ( C 1- H 20), ( C 2- C 3), C 3 26 0.81 C 1- C 2, ( C 1- C 6), ( C 2- H 18), C 6 27 0.81 ( C 2- C 3), C 3- C 4, C 3- C 4, ( C 3-Br 15), ( C 4- C 11), ( C 4-Br 15), C 11, Br 15 28 0.73 C 1- C 6, ( C 1- H 20), ( C 5- C 6), C 5 29 0.69 C 1- C 2, ( C 1- H 20), ( C 2- C 3), H 20 30 0.68 C 1- C 6, ( C 1- H 20), ( C 5- C 6), H 20 31 0.67 ( C 1- C 6), C 5- C 6, ( C 5- H 10), H 10 32 0.65 C 1- C 2, ( C 1- C 6), ( C 2- H 18), H 18 33 0.32 C 1- C 2, ( C 1- H 19), ( C 2- H 17), H 19 34 0.29 C 3- C 4, C 3- C 4, ( C 3-Br 15), ( C 3- H 16), ( C 4- C 5), ( C 4-Br 15), C 5, Br 15 35 0.29 ( C 1- C 2), C 1- C 6, C 2- C 3, ( C 3- C 4), C 4- C 5, ( C 5- C 6) 36 0.26 C 3- C 4, ( C 3-Br 15), ( C 4- C 5), ( C 4-Br 15), C 5- C 6, ( C 6- H 7), C 4, Br 15 37 0.15 C 1- C 2, ( C 1- C 6), ( C 2- C 3), C 3- C 4, ( C 4- C 5), C 5- C 6 others 0.05 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0249 1.0236 0.0000 0.0000 0.0000 1.0300 0.0000 0.0000 0.0000 c --- 0.9596 0.0000 0.0000 0.0000 0.9961 0.0000 0.0000 0.0000 i --- 0.0640 0.0000 0.0000 0.0000 0.0339 0.0000 0.0000 0.0000 2. C t 1.0236 0.0275 1.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.9596 --- 0.9148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0640 --- 0.1388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 1.0536 0.0317 1.1678 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.9148 --- 1.1006 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.1388 --- 0.0672 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 1.1678 0.0317 1.0315 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 1.1006 --- 0.9242 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0672 --- 0.1073 0.0000 0.0000 0.0000 0.0000 5. C t 0.0000 0.0000 0.0000 1.0315 0.0306 1.0173 0.0000 0.0000 0.9342 c 0.0000 0.0000 0.0000 0.9242 --- 0.9393 0.0000 0.0000 0.6558 i 0.0000 0.0000 0.0000 0.1073 --- 0.0780 0.0000 0.0000 0.2784 6. C t 1.0300 0.0000 0.0000 0.0000 1.0173 0.0220 0.9685 0.9431 0.0000 c 0.9961 0.0000 0.0000 0.0000 0.9393 --- 0.6980 0.7030 0.0000 i 0.0339 0.0000 0.0000 0.0000 0.0780 --- 0.2704 0.2401 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9685 0.0092 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.6980 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2704 --- 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.9431 0.0000 0.0215 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.7030 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.2401 0.0000 --- 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.9342 0.0000 0.0000 0.0000 0.0172 c 0.0000 0.0000 0.0000 0.0000 0.6558 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.2784 0.0000 0.0000 0.0000 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.9676 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.6891 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2785 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0000 0.0000 1.0825 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.9193 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.1632 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. Br t 0.0000 0.0000 0.7686 0.6865 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.5928 0.3502 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.1758 0.3363 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.6639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.3075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.0000 0.9131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6592 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2540 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.0000 0.9649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2812 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. H t 0.9439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.9704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9131 0.9649 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6592 0.6837 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2540 0.2812 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.7686 0.9715 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.5928 0.6639 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.1758 0.3075 0.0000 0.0000 4. C t 0.0000 1.0825 0.0000 0.0000 0.0000 0.6865 0.0000 0.0000 0.0000 c 0.0000 0.9193 0.0000 0.0000 0.0000 0.3502 0.0000 0.0000 0.0000 i 0.0000 0.1632 0.0000 0.0000 0.0000 0.3363 0.0000 0.0000 0.0000 5. C t 0.9676 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.6891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. C t 0.0000 0.0208 0.9796 0.9770 0.9098 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.7059 0.6947 0.6500 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.2738 0.2823 0.2598 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.9796 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7059 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2738 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.9770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6947 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2823 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.9098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.6500 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2598 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. Br t 0.0000 0.0000 0.0000 0.0000 0.0000 2.3717 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0125 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0255 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 19. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 19 20 ---- ------ ------ 1. C t 0.9439 0.9704 c 0.7020 0.6983 i 0.2419 0.2721 2. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 3. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 4. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 5. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 6. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 7. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 8. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 9. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 10. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 11. C t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 12. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 13. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 14. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 15. Br t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 16. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 17. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 18. H t 0.0000 0.0000 c 0.0000 0.0000 i 0.0000 0.0000 19. H t 0.0215 0.0000 c --- 0.0000 i --- 0.0000 20. H t 0.0000 0.0137 c 0.0000 --- i 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9679 3.3559 0.6120 7.9856 2. C 3.9552 3.2173 0.7379 7.9655 3. C 3.9615 3.2722 0.6893 7.9862 4. C 3.9683 3.2944 0.6739 8.0000 5. C 3.9505 3.2084 0.7421 7.9622 6. C 3.9589 3.3364 0.6224 7.9616 7. H 0.9685 0.6980 0.2704 1.9554 8. H 0.9431 0.7030 0.2401 1.9290 9. H 0.9342 0.6558 0.2784 1.9027 10. H 0.9676 0.6891 0.2785 1.9487 11. C 3.9490 2.9699 0.9790 7.9395 12. H 0.9796 0.7059 0.2738 1.9593 13. H 0.9770 0.6947 0.2823 1.9539 14. H 0.9098 0.6500 0.2598 1.8196 15. Br 1.4551 0.9430 0.5120 7.6536 16. H 0.9715 0.6639 0.3075 1.9680 17. H 0.9131 0.6592 0.2540 1.8772 18. H 0.9649 0.6837 0.2812 1.9428 19. H 0.9439 0.7020 0.2419 1.9308 20. H 0.9704 0.6983 0.2721 1.9682 $NRTSTR STR ! Wgt=37.90%; rhoNL=0.70597; D(0)=0.06668 LONE 15 2 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 11 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=9.47%; rhoNL=1.72355; D(0)=0.10415 LONE 15 3 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 16 S 4 5 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=9.02%; rhoNL=1.65764; D(0)=0.10214 LONE 15 3 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 D 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 END END STR ! Wgt=5.82%; rhoNL=2.02012; D(0)=0.11275 LONE 15 3 END BOND S 1 2 S 1 6 S 1 19 S 1 20 D 2 3 S 2 18 S 3 4 S 3 16 S 4 5 S 4 11 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=3.64%; rhoNL=1.68994; D(0)=0.10313 LONE 15 3 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 11 S 5 6 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=2.55%; rhoNL=2.56690; D(0)=0.12708 LONE 15 2 17 1 END BOND D 1 2 S 1 6 S 1 20 S 2 3 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 11 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=2.30%; rhoNL=2.37037; D(0)=0.12212 LONE 3 1 15 2 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 15 S 3 16 S 4 5 D 4 11 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 14 END END STR ! Wgt=2.05%; rhoNL=2.34280; D(0)=0.12141 LONE 4 1 15 2 END BOND S 1 2 S 1 6 S 1 19 S 1 20 D 2 3 S 2 17 S 3 15 S 3 16 S 4 5 S 4 11 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.83%; rhoNL=2.57156; D(0)=0.12720 LONE 15 2 19 1 END BOND S 1 2 D 1 6 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 11 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.72%; rhoNL=2.59157; D(0)=0.12769 LONE 9 1 15 2 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 11 S 4 15 D 5 6 S 5 10 S 6 7 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.64%; rhoNL=3.61428; D(0)=0.15079 LONE 2 1 15 3 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 17 S 2 18 T 3 4 S 3 16 S 4 5 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.38%; rhoNL=3.60788; D(0)=0.15066 LONE 6 1 15 3 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 16 D 4 5 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.38%; rhoNL=1.72267; D(0)=0.10412 LONE 15 3 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 5 S 4 11 S 5 6 S 5 9 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.31%; rhoNL=2.38617; D(0)=0.12253 LONE 1 1 15 2 END BOND S 1 6 S 1 19 S 1 20 D 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 4 5 S 4 11 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.27%; rhoNL=3.61846; D(0)=0.15088 LONE 11 1 15 3 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 D 3 4 S 3 16 D 4 5 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.23%; rhoNL=2.53586; D(0)=0.12631 LONE 8 1 15 2 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 11 S 4 15 D 5 6 S 5 10 S 6 7 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.21%; rhoNL=3.65634; D(0)=0.15166 LONE 15 3 16 1 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 T 3 4 S 4 11 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.18%; rhoNL=2.36902; D(0)=0.12209 LONE 1 1 15 2 END BOND S 1 2 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 11 S 4 15 D 5 6 S 5 9 S 6 7 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.11%; rhoNL=2.34161; D(0)=0.12138 LONE 2 1 15 2 END BOND D 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 S 4 5 S 4 11 S 4 15 S 5 6 S 5 9 S 5 10 S 6 8 S 11 12 S 11 13 S 11 14 END END STR ! Wgt=1.06%; rhoNL=2.43028; D(0)=0.12366 LONE 5 1 15 2 END BOND S 1 2 S 1 6 S 1 19 S 1 20 S 2 3 S 2 17 S 2 18 S 3 4 S 3 15 S 3 16 D 4 11 S 4 15 S 5 6 S 5 9 S 5 10 S 6 7 S 6 8 S 11 13 S 11 14 END END $END NBO analysis completed in 4.61 CPU seconds (5 wall seconds) Maximum scratch memory used by NBO was 54307538 words (414.33 MB) Maximum scratch memory used by G16NBO was 47492 words (0.36 MB) Opening RunExU unformatted file "/scratch/webmo-13362/648708/Gau-21582.EUF" Read unf file /scratch/webmo-13362/648708/Gau-21582.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C7H12Br(+1) bromonium 2 NAtoms= 20 NBasis= 159 NBsUse= 159 ICharg= 1 Multip= 1 NE= 88 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 20 LenBuf= 4000 NRI=1 N= 20 Recovered energy= -2845.40684277 dipole= -0.562193185142 0.949923021369 0.626452952442 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\SP\RB3LYP\6-31G(d)\C7H12Br1(1+)\BESSELMAN\12-Oct- 2021\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connecti vity\\C7H12Br(+1) bromonium 2\\1,1\C\C,1,1.532796237\C,2,1.506551893,1 ,113.2732385\C,3,1.472404318,2,120.9659284,1,27.47888974,0\C,4,1.50853 763,3,120.0252756,2,-11.05864767,0\C,1,1.533235991,2,110.4741637,3,-50 .49237737,0\H,6,1.093609259,1,110.7562726,2,-179.5634423,0\H,6,1.09728 7113,1,109.3056869,2,-62.55455356,0\H,5,1.097491111,6,110.8920899,1,80 .60957275,0\H,5,1.097755528,6,111.1994616,1,-163.477785,0\C,4,1.490828 776,3,119.9222869,2,155.0812032,0\H,11,1.091868832,4,113.4831908,3,24. 48461194,0\H,11,1.093992749,4,111.64549,3,149.7367186,0\H,11,1.1025902 66,4,106.1644681,3,-94.28404515,0\Br,4,2.276249302,3,62.64379584,2,-10 9.7045847,0\H,3,1.089525476,2,116.6148976,1,177.3798645,0\H,2,1.102574 704,1,110.2179329,6,66.53579747,0\H,2,1.094792766,1,112.6364932,6,-175 .3236331,0\H,1,1.096958753,2,109.8107136,3,71.91090922,0\H,1,1.0936958 27,2,108.9779585,3,-171.5788848,0\\Version=ES64L-G16RevC.01\State=1-A\ HF=-2845.4068428\RMSD=4.416e-09\Dipole=0.0681392,1.2382226,0.2702222\Q uadrupole=1.1650006,-0.0218283,-1.1431723,1.1264775,0.8870624,-0.38028 93\PG=C01 [X(C7H12Br1)]\\@ The archive entry for this job was punched. "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 0 hours 4 minutes 30.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Oct 12 08:21:20 2021.