Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 25-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_631g_for MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine pop=ful l gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------- Gauche 3 6-31G* --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.5381 -0.68335 0.18136 H -3.14306 0.06163 0.66534 H -2.95523 -1.67087 0.12513 C -1.35265 -0.40223 -0.31702 H -0.7731 -1.17436 -0.79001 C -0.7028 0.95801 -0.26253 H -1.36264 1.65947 0.23587 H -0.53608 1.32577 -1.27194 C 0.65967 0.91632 0.48207 H 0.51552 0.48271 1.46466 H 1.01001 1.93628 0.61569 C 1.69717 0.1355 -0.28725 H 1.95582 0.53958 -1.25177 C 2.2762 -0.96963 0.13292 H 2.04388 -1.40207 1.08869 H 3.008 -1.48587 -0.45891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0735 estimate D2E/DX2 ! ! R3 R(1,4) 1.3163 estimate D2E/DX2 ! ! R4 R(4,5) 1.0751 estimate D2E/DX2 ! ! R5 R(4,6) 1.5085 estimate D2E/DX2 ! ! R6 R(6,7) 1.0844 estimate D2E/DX2 ! ! R7 R(6,8) 1.0872 estimate D2E/DX2 ! ! R8 R(6,9) 1.5532 estimate D2E/DX2 ! ! R9 R(9,10) 1.0836 estimate D2E/DX2 ! ! R10 R(9,11) 1.0867 estimate D2E/DX2 ! ! R11 R(9,12) 1.5093 estimate D2E/DX2 ! ! R12 R(12,13) 1.0773 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0745 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2637 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.9616 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.7747 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9121 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.5321 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5495 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.7416 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.7282 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.7774 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5321 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.3171 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.6423 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.1924 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.4546 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.8711 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.8761 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.2813 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.0638 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.3012 estimate D2E/DX2 ! ! A20 A(9,12,14) 125.026 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.672 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.78 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8428 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3769 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.6888 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.6436 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.4153 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.4605 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -0.5931 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -118.5431 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.8625 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -179.6759 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 62.3742 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -58.2203 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -54.6568 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -171.967 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 67.7022 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 67.0437 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -50.2665 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -170.5973 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -175.8824 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 66.8074 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -53.5233 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 62.4633 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -117.2146 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -175.8017 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 4.5204 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -57.5113 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 122.8108 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.3415 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.8555 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9937 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1907 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538102 -0.683349 0.181355 2 1 0 -3.143058 0.061633 0.665340 3 1 0 -2.955232 -1.670870 0.125130 4 6 0 -1.352648 -0.402228 -0.317017 5 1 0 -0.773102 -1.174359 -0.790012 6 6 0 -0.702803 0.958006 -0.262530 7 1 0 -1.362642 1.659468 0.235871 8 1 0 -0.536079 1.325771 -1.271943 9 6 0 0.659665 0.916316 0.482070 10 1 0 0.515516 0.482714 1.464656 11 1 0 1.010014 1.936279 0.615685 12 6 0 1.697166 0.135504 -0.287251 13 1 0 1.955815 0.539582 -1.251768 14 6 0 2.276202 -0.969630 0.132917 15 1 0 2.043883 -1.402074 1.088688 16 1 0 3.008004 -1.485867 -0.458910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074808 0.000000 3 H 1.073479 1.824465 0.000000 4 C 1.316322 2.094221 2.091225 0.000000 5 H 2.073613 3.043422 2.417788 1.075074 0.000000 6 C 2.501880 2.760303 3.483490 1.508477 2.197762 7 H 2.621730 2.430515 3.693204 2.134567 3.070923 8 H 3.186963 3.485319 4.096825 2.136504 2.557164 9 C 3.588185 3.901894 4.459643 2.535055 2.835831 10 H 3.511573 3.768472 4.298645 2.729014 3.080577 11 H 4.431729 4.556838 5.382875 3.452640 3.851176 12 C 4.339079 4.933625 5.007779 3.097000 2.840904 13 H 4.872853 5.468294 5.558806 3.564645 3.255426 14 C 4.823052 5.542144 5.278229 3.700397 3.192486 15 H 4.725929 5.406109 5.098220 3.809478 3.393637 16 H 5.640325 6.441604 5.994624 4.495519 3.808337 6 7 8 9 10 6 C 0.000000 7 H 1.084362 0.000000 8 H 1.087181 1.751589 0.000000 9 C 1.553218 2.168551 2.161948 0.000000 10 H 2.166420 2.534194 3.050503 1.083635 0.000000 11 H 2.159172 2.418756 2.515206 1.086702 1.754460 12 C 2.537119 3.458113 2.715463 1.509281 2.141502 13 H 2.867389 3.805177 2.613051 2.197300 3.075167 14 C 3.570242 4.490428 3.892483 2.508364 2.642508 15 H 3.865236 4.658836 4.435078 2.767486 2.455541 16 H 4.447603 5.429401 4.596396 3.488642 3.713208 11 12 13 14 15 11 H 0.000000 12 C 2.128441 0.000000 13 H 2.516482 1.077252 0.000000 14 C 3.206338 1.316490 2.073095 0.000000 15 H 3.526644 2.092264 3.042288 1.074466 0.000000 16 H 4.105825 2.092034 2.416230 1.073450 1.825270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.538102 -0.683349 0.181355 2 1 0 -3.143058 0.061633 0.665340 3 1 0 -2.955232 -1.670870 0.125130 4 6 0 -1.352648 -0.402228 -0.317017 5 1 0 -0.773102 -1.174359 -0.790012 6 6 0 -0.702803 0.958006 -0.262530 7 1 0 -1.362642 1.659468 0.235871 8 1 0 -0.536079 1.325771 -1.271943 9 6 0 0.659665 0.916316 0.482070 10 1 0 0.515516 0.482714 1.464656 11 1 0 1.010014 1.936279 0.615685 12 6 0 1.697166 0.135504 -0.287251 13 1 0 1.955815 0.539582 -1.251768 14 6 0 2.276202 -0.969630 0.132917 15 1 0 2.043883 -1.402074 1.088688 16 1 0 3.008004 -1.485867 -0.458910 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090138 1.9298091 1.6593603 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -4.796317673829 -1.291341953869 0.342711241748 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -4.796317673829 -1.291341953869 0.342711241748 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -4.796317673829 -1.291341953869 0.342711241748 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -4.796317673829 -1.291341953869 0.342711241748 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -5.939518795305 0.116470033330 1.257310344173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -5.939518795305 0.116470033330 1.257310344173 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -5.584579189948 -3.157486171403 0.236461389927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -5.584579189948 -3.157486171403 0.236461389927 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -2.556134255235 -0.760100318860 -0.599075350550 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 10 SP 3 bf 21 - 24 -2.556134255235 -0.760100318860 -0.599075350550 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 11 SP 1 bf 25 - 28 -2.556134255235 -0.760100318860 -0.599075350550 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -2.556134255235 -0.760100318860 -0.599075350550 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -1.460951076289 -2.219216479444 -1.492906362774 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -1.460951076289 -2.219216479444 -1.492906362774 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -1.328105101604 1.810369382041 -0.496109842747 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 16 SP 3 bf 38 - 41 -1.328105101604 1.810369382041 -0.496109842747 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 17 SP 1 bf 42 - 45 -1.328105101604 1.810369382041 -0.496109842747 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -1.328105101604 1.810369382041 -0.496109842747 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -2.575020064824 3.135940490955 0.445731551609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -2.575020064824 3.135940490955 0.445731551609 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 21 S 3 bf 54 - 54 -1.013042381599 2.505344504133 -2.403623967722 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 22 S 1 bf 55 - 55 -1.013042381599 2.505344504133 -2.403623967722 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 23 S 6 bf 56 - 56 1.246586280924 1.731586624632 0.910980235799 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 24 SP 3 bf 57 - 60 1.246586280924 1.731586624632 0.910980235799 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 25 SP 1 bf 61 - 64 1.246586280924 1.731586624632 0.910980235799 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 26 D 1 bf 65 - 70 1.246586280924 1.731586624632 0.910980235799 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 0.974184124749 0.912197601888 2.767798677807 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 0.974184124749 0.912197601888 2.767798677807 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 29 S 3 bf 73 - 73 1.908649997947 3.659037341041 1.163475993045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 30 S 1 bf 74 - 74 1.908649997947 3.659037341041 1.163475993045 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 31 S 6 bf 75 - 75 3.207178990578 0.256065726304 -0.542825762479 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 32 SP 3 bf 76 - 79 3.207178990578 0.256065726304 -0.542825762479 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 33 SP 1 bf 80 - 83 3.207178990578 0.256065726304 -0.542825762479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 34 D 1 bf 84 - 89 3.207178990578 0.256065726304 -0.542825762479 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 3.695954787345 1.019662468404 -2.365498742991 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 3.695954787345 1.019662468404 -2.365498742991 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 4.301398390883 -1.832334905681 0.251176687324 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 38 SP 3 bf 93 - 96 4.301398390883 -1.832334905681 0.251176687324 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 39 SP 1 bf 97 - 100 4.301398390883 -1.832334905681 0.251176687324 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 4.301398390883 -1.832334905681 0.251176687324 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 3.862379081635 -2.649535620714 2.057322123078 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 3.862379081635 -2.649535620714 2.057322123078 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 5.684303725990 -2.807881495589 -0.867214260724 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 5.684303725990 -2.807881495589 -0.867214260724 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6590146774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 3.93D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.609139105 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0091 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18375 -10.18344 -10.18310 -10.17807 -10.17102 Alpha occ. eigenvalues -- -10.16751 -0.81074 -0.76792 -0.71254 -0.63088 Alpha occ. eigenvalues -- -0.56117 -0.54629 -0.47254 -0.46007 -0.43076 Alpha occ. eigenvalues -- -0.42870 -0.39132 -0.36968 -0.36083 -0.33496 Alpha occ. eigenvalues -- -0.32698 -0.26018 -0.24719 Alpha virt. eigenvalues -- 0.02289 0.03388 0.11778 0.13007 0.13411 Alpha virt. eigenvalues -- 0.13828 0.15496 0.17744 0.18532 0.19425 Alpha virt. eigenvalues -- 0.19712 0.20485 0.23479 0.29616 0.30828 Alpha virt. eigenvalues -- 0.37470 0.38057 0.49147 0.49636 0.52748 Alpha virt. eigenvalues -- 0.53630 0.55807 0.58053 0.61914 0.63035 Alpha virt. eigenvalues -- 0.64234 0.66512 0.68013 0.69391 0.70684 Alpha virt. eigenvalues -- 0.72678 0.76248 0.84179 0.85552 0.86412 Alpha virt. eigenvalues -- 0.87219 0.89829 0.90785 0.93344 0.94102 Alpha virt. eigenvalues -- 0.94858 0.98074 0.99093 1.00416 1.07891 Alpha virt. eigenvalues -- 1.14621 1.15595 1.24299 1.28947 1.39071 Alpha virt. eigenvalues -- 1.42141 1.48839 1.51413 1.57831 1.63375 Alpha virt. eigenvalues -- 1.68711 1.71516 1.81146 1.85459 1.87398 Alpha virt. eigenvalues -- 1.89776 1.96322 1.99664 2.00360 2.06602 Alpha virt. eigenvalues -- 2.10223 2.19119 2.20765 2.25226 2.25891 Alpha virt. eigenvalues -- 2.35240 2.38456 2.44547 2.50471 2.51709 Alpha virt. eigenvalues -- 2.58185 2.62381 2.79504 2.80842 2.89534 Alpha virt. eigenvalues -- 2.91158 4.12433 4.14803 4.19064 4.34162 Alpha virt. eigenvalues -- 4.42719 4.50698 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18375 -10.18344 -10.18310 -10.17807 -10.17102 1 1 C 1S 0.00016 0.00049 -0.00004 0.04662 -0.00003 2 2S -0.00001 -0.00017 -0.00013 0.00170 0.00000 3 2PX 0.00002 -0.00011 0.00008 -0.00037 0.00000 4 2PY -0.00001 -0.00009 0.00000 -0.00011 0.00000 5 2PZ 0.00004 -0.00002 -0.00003 0.00014 0.00000 6 3S 0.00000 0.00070 0.00192 0.00515 0.00003 7 3PX 0.00007 0.00051 0.00077 0.00204 0.00002 8 3PY -0.00028 -0.00018 0.00016 0.00124 -0.00025 9 3PZ -0.00036 -0.00016 -0.00037 -0.00054 -0.00010 10 4XX 0.00003 -0.00001 0.00004 -0.00072 -0.00001 11 4YY 0.00002 -0.00005 -0.00004 -0.00066 -0.00001 12 4ZZ 0.00001 -0.00010 -0.00003 -0.00065 0.00000 13 4XY 0.00000 -0.00002 0.00002 0.00001 -0.00001 14 4XZ -0.00005 -0.00006 -0.00006 0.00008 -0.00001 15 4YZ -0.00001 0.00006 0.00000 -0.00001 0.00000 16 2 H 1S 0.00002 -0.00002 -0.00004 -0.00017 0.00002 17 2S 0.00023 0.00005 -0.00002 -0.00028 0.00010 18 3 H 1S -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 19 2S -0.00001 0.00013 -0.00001 0.00033 -0.00012 20 4 C 1S 0.00580 0.02228 0.00163 0.99141 -0.00005 21 2S -0.00008 0.00099 0.00024 0.04956 0.00002 22 2PX -0.00010 0.00006 -0.00014 0.00003 0.00001 23 2PY -0.00013 -0.00014 -0.00007 0.00013 -0.00004 24 2PZ -0.00006 0.00001 0.00000 0.00010 -0.00004 25 3S 0.00253 0.00379 -0.00180 -0.01559 -0.00011 26 3PX 0.00092 0.00126 0.00118 0.00099 -0.00007 27 3PY 0.00138 0.00269 0.00067 -0.00131 0.00064 28 3PZ 0.00026 0.00008 -0.00033 -0.00106 0.00026 29 4XX -0.00018 -0.00029 -0.00013 -0.00906 0.00002 30 4YY -0.00024 -0.00051 0.00005 -0.00935 0.00004 31 4ZZ -0.00026 -0.00026 -0.00001 -0.00944 0.00003 32 4XY -0.00003 -0.00011 -0.00007 0.00011 0.00001 33 4XZ 0.00006 -0.00008 0.00005 -0.00025 -0.00001 34 4YZ 0.00003 0.00003 0.00003 0.00001 0.00000 35 5 H 1S -0.00010 -0.00009 -0.00016 -0.00037 -0.00007 36 2S -0.00001 0.00035 0.00066 0.00190 0.00069 37 6 C 1S 0.30214 0.94337 0.06615 -0.02323 -0.00006 38 2S 0.01509 0.04796 0.00306 -0.00116 0.00010 39 2PX 0.00003 0.00011 -0.00010 0.00007 0.00000 40 2PY -0.00001 -0.00011 0.00011 0.00019 -0.00001 41 2PZ -0.00004 -0.00002 0.00004 -0.00003 0.00000 42 3S -0.00203 -0.02091 -0.00098 0.00281 -0.00077 43 3PX 0.00201 -0.00117 0.00037 -0.00194 0.00008 44 3PY 0.00089 0.00148 -0.00013 -0.00124 0.00030 45 3PZ 0.00076 -0.00064 -0.00022 0.00005 -0.00005 46 4XX -0.00301 -0.00844 -0.00055 0.00006 0.00003 47 4YY -0.00288 -0.00846 -0.00072 -0.00020 0.00000 48 4ZZ -0.00289 -0.00835 -0.00068 0.00019 0.00005 49 4XY -0.00004 -0.00005 -0.00001 -0.00009 -0.00001 50 4XZ -0.00019 -0.00006 0.00004 -0.00006 0.00000 51 4YZ 0.00000 0.00002 0.00001 -0.00003 0.00001 52 7 H 1S -0.00013 0.00009 0.00002 -0.00009 0.00002 53 2S 0.00068 0.00260 0.00053 -0.00047 0.00002 54 8 H 1S -0.00014 0.00013 -0.00006 -0.00013 0.00001 55 2S 0.00071 0.00286 -0.00005 0.00042 0.00008 56 9 C 1S 0.92782 -0.28239 -0.21340 0.00110 0.00062 57 2S 0.04702 -0.01451 -0.01084 -0.00034 -0.00014 58 2PX -0.00004 0.00002 -0.00013 0.00013 -0.00002 59 2PY -0.00002 -0.00001 0.00011 0.00015 0.00004 60 2PZ -0.00011 0.00004 0.00010 0.00005 -0.00001 61 3S -0.01744 0.00950 0.00744 0.00167 0.00042 62 3PX -0.00036 -0.00235 0.00164 -0.00079 -0.00002 63 3PY 0.00052 0.00001 -0.00149 -0.00089 -0.00014 64 3PZ 0.00129 -0.00104 -0.00035 -0.00077 -0.00013 65 4XX -0.00857 0.00229 0.00166 -0.00008 -0.00001 66 4YY -0.00832 0.00241 0.00183 -0.00014 -0.00001 67 4ZZ -0.00842 0.00241 0.00169 -0.00009 -0.00001 68 4XY 0.00011 0.00001 0.00010 0.00003 -0.00006 69 4XZ -0.00006 -0.00013 0.00014 0.00007 -0.00004 70 4YZ -0.00008 0.00002 -0.00011 0.00000 0.00001 71 10 H 1S -0.00001 -0.00020 -0.00014 -0.00024 -0.00005 72 2S 0.00250 -0.00085 -0.00101 0.00025 -0.00002 73 11 H 1S 0.00001 -0.00011 -0.00015 0.00002 0.00001 74 2S 0.00263 -0.00099 -0.00029 0.00056 0.00001 75 12 C 1S 0.18357 -0.12672 0.96655 0.00019 -0.04118 76 2S 0.00891 -0.00658 0.04838 0.00003 -0.00259 77 2PX 0.00008 0.00010 -0.00017 0.00005 -0.00018 78 2PY -0.00009 -0.00004 -0.00004 0.00000 0.00035 79 2PZ -0.00012 0.00005 0.00008 -0.00002 -0.00016 80 3S 0.00144 0.00209 -0.01629 -0.00028 0.00509 81 3PX -0.00238 0.00012 0.00111 0.00049 0.00106 82 3PY 0.00213 -0.00024 0.00062 -0.00017 -0.00183 83 3PZ 0.00107 -0.00030 -0.00203 -0.00006 0.00064 84 4XX -0.00195 0.00121 -0.00907 -0.00007 0.00020 85 4YY -0.00193 0.00103 -0.00885 0.00001 0.00015 86 4ZZ -0.00190 0.00115 -0.00905 -0.00001 0.00018 87 4XY 0.00006 -0.00002 -0.00027 0.00000 0.00009 88 4XZ 0.00008 -0.00001 -0.00001 0.00002 0.00004 89 4YZ -0.00016 0.00010 -0.00015 0.00004 0.00004 90 13 H 1S -0.00021 0.00001 -0.00033 0.00003 -0.00004 91 2S 0.00050 -0.00071 0.00169 -0.00007 -0.00008 92 14 C 1S 0.00692 -0.00490 0.03975 0.00008 0.99184 93 2S 0.00006 -0.00006 0.00141 0.00006 0.04955 94 2PX 0.00009 -0.00013 0.00015 -0.00002 -0.00004 95 2PY -0.00011 0.00007 -0.00032 0.00001 0.00004 96 2PZ -0.00002 -0.00001 0.00011 0.00000 -0.00003 97 3S 0.00191 -0.00109 0.00498 -0.00036 -0.01368 98 3PX -0.00032 0.00056 -0.00149 0.00007 0.00053 99 3PY 0.00088 -0.00036 0.00185 -0.00017 -0.00095 100 3PZ -0.00053 0.00002 0.00006 0.00009 0.00035 101 4XX -0.00017 0.00011 -0.00051 0.00002 -0.00963 102 4YY -0.00011 0.00015 -0.00063 0.00002 -0.00940 103 4ZZ -0.00010 0.00011 -0.00059 0.00003 -0.00954 104 4XY -0.00005 0.00000 0.00004 0.00001 -0.00029 105 4XZ -0.00003 0.00001 0.00001 0.00001 -0.00007 106 4YZ -0.00008 0.00003 0.00009 0.00001 -0.00018 107 15 H 1S -0.00004 0.00008 -0.00016 0.00002 -0.00033 108 2S 0.00009 0.00015 -0.00032 -0.00005 0.00224 109 16 H 1S -0.00007 0.00000 -0.00003 0.00001 -0.00034 110 2S 0.00017 -0.00016 0.00033 -0.00001 0.00222 6 7 8 9 10 O O O O O Eigenvalues -- -10.16751 -0.81074 -0.76792 -0.71254 -0.63088 1 1 C 1S 0.99158 -0.05560 -0.10343 -0.10871 0.08779 2 2S 0.04952 0.10527 0.19682 0.20902 -0.17246 3 2PX 0.00004 0.04286 0.06471 0.04150 0.02065 4 2PY 0.00001 0.01599 0.01952 0.00016 0.02874 5 2PZ -0.00002 -0.01576 -0.02651 -0.02091 -0.00558 6 3S -0.01379 0.07647 0.15243 0.17261 -0.14732 7 3PX -0.00108 0.00536 0.00656 -0.00005 0.01829 8 3PY -0.00027 0.00346 0.00620 0.00053 0.01170 9 3PZ 0.00045 -0.00102 -0.00226 -0.00037 -0.00649 10 4XX -0.00933 0.00235 0.00294 0.00089 0.00228 11 4YY -0.00952 -0.00061 -0.00047 0.00057 -0.00308 12 4ZZ -0.00973 -0.00426 -0.00758 -0.00772 0.00619 13 4XY 0.00011 0.00218 0.00294 0.00121 0.00078 14 4XZ -0.00026 -0.00390 -0.00708 -0.00650 0.00321 15 4YZ 0.00005 0.00065 0.00169 0.00284 -0.00399 16 2 H 1S -0.00033 0.02679 0.05332 0.06153 -0.06481 17 2S 0.00223 0.00497 0.00928 0.01202 -0.02018 18 3 H 1S -0.00034 0.02352 0.05120 0.06819 -0.08137 19 2S 0.00222 0.00362 0.01059 0.01772 -0.02876 20 4 C 1S -0.04717 -0.09075 -0.11681 -0.06011 -0.02413 21 2S -0.00292 0.17377 0.22661 0.11874 0.04872 22 2PX 0.00039 -0.00028 -0.05392 -0.10157 0.10461 23 2PY 0.00007 0.03130 0.00354 -0.06955 0.10073 24 2PZ -0.00018 0.01412 0.02408 0.02590 -0.03763 25 3S 0.00538 0.11111 0.14400 0.08074 0.03618 26 3PX -0.00204 0.00838 0.00363 -0.00883 0.02857 27 3PY -0.00059 0.00075 -0.00953 -0.01963 0.02436 28 3PZ 0.00083 -0.00304 -0.00395 -0.00201 -0.01250 29 4XX 0.00019 0.00072 0.00047 0.00322 -0.00623 30 4YY 0.00019 0.00245 -0.00102 -0.00770 0.00948 31 4ZZ 0.00029 -0.00716 -0.00842 -0.00325 -0.00267 32 4XY -0.00004 0.00382 0.00180 -0.00265 0.00146 33 4XZ 0.00006 -0.00393 -0.00667 -0.00594 0.00163 34 4YZ -0.00002 0.00219 0.00219 0.00002 0.00156 35 5 H 1S -0.00003 0.04598 0.05735 0.03493 0.01924 36 2S -0.00015 0.00432 0.00401 0.00605 0.00652 37 6 C 1S 0.00053 -0.11003 -0.05495 0.08758 -0.10646 38 2S -0.00013 0.20715 0.10203 -0.17099 0.21308 39 2PX 0.00005 0.02036 -0.05057 -0.05702 -0.08191 40 2PY 0.00001 -0.02873 -0.03584 -0.03528 -0.00642 41 2PZ -0.00002 0.01370 -0.00659 -0.01664 -0.05494 42 3S 0.00034 0.16578 0.10024 -0.14551 0.20903 43 3PX 0.00000 0.00074 -0.01587 -0.02171 -0.02084 44 3PY -0.00018 -0.00286 -0.01534 -0.01283 0.00579 45 3PZ 0.00010 0.00369 0.00083 0.00273 -0.01873 46 4XX 0.00001 0.00229 -0.00340 -0.00115 -0.00997 47 4YY 0.00005 0.00006 0.00462 0.00608 0.00230 48 4ZZ -0.00006 -0.00157 -0.00243 -0.00214 0.00120 49 4XY 0.00004 0.00098 0.00410 0.00463 -0.00149 50 4XZ -0.00003 0.00139 -0.00286 -0.00206 -0.00759 51 4YZ 0.00001 -0.00012 0.00020 0.00006 0.00056 52 7 H 1S -0.00004 0.05656 0.03558 -0.05689 0.08725 53 2S -0.00002 0.00728 0.00819 -0.01443 0.02809 54 8 H 1S 0.00002 0.05889 0.02823 -0.05999 0.09471 55 2S 0.00003 0.00818 0.00468 -0.01310 0.03123 56 9 C 1S -0.00004 -0.11288 0.04317 0.09215 0.10370 57 2S 0.00008 0.21231 -0.08026 -0.18037 -0.20736 58 2PX -0.00002 -0.00926 -0.06022 0.05418 -0.09628 59 2PY -0.00002 -0.02061 0.02227 -0.03253 -0.00788 60 2PZ 0.00002 -0.03139 0.00758 0.00881 -0.03832 61 3S -0.00058 0.17021 -0.07706 -0.14934 -0.20452 62 3PX 0.00008 0.00143 -0.01196 0.01876 -0.02625 63 3PY 0.00024 -0.00439 0.01518 -0.01410 -0.00720 64 3PZ -0.00006 -0.00492 -0.00322 -0.00488 -0.01208 65 4XX 0.00003 0.00213 0.00207 0.00100 0.00940 66 4YY 0.00003 -0.00092 -0.00165 0.00192 -0.00321 67 4ZZ 0.00003 -0.00053 0.00053 0.00006 0.00005 68 4XY 0.00000 -0.00148 0.00398 -0.00429 -0.00220 69 4XZ 0.00001 0.00057 0.00557 -0.00468 0.00784 70 4YZ 0.00001 0.00091 -0.00183 0.00255 0.00067 71 10 H 1S 0.00003 0.06064 -0.02350 -0.05532 -0.08469 72 2S 0.00018 0.00912 -0.00066 -0.00895 -0.02860 73 11 H 1S 0.00000 0.05769 -0.02599 -0.06644 -0.09575 74 2S -0.00003 0.00673 -0.00714 -0.01665 -0.03379 75 12 C 1S 0.00002 -0.09876 0.11376 -0.05423 0.02718 76 2S -0.00006 0.18950 -0.22024 0.10723 -0.05515 77 2PX 0.00002 -0.02078 -0.02380 0.08287 0.08127 78 2PY 0.00001 -0.00491 0.04524 -0.10319 -0.11736 79 2PZ 0.00000 0.02873 -0.02683 -0.00121 -0.02563 80 3S 0.00046 0.11772 -0.14816 0.07408 -0.04095 81 3PX -0.00017 -0.00584 -0.00211 0.02012 0.01691 82 3PY -0.00011 0.00722 -0.00562 -0.01895 -0.03213 83 3PZ 0.00014 -0.00506 0.00946 -0.00969 -0.00348 84 4XX -0.00001 -0.00221 0.00656 -0.00645 -0.00003 85 4YY -0.00003 -0.00121 0.00047 0.00135 0.00315 86 4ZZ -0.00003 -0.00138 0.00206 -0.00237 -0.00343 87 4XY 0.00000 -0.00703 0.00660 -0.00108 0.00111 88 4XZ -0.00001 -0.00474 0.00275 0.00341 0.00700 89 4YZ -0.00001 -0.00179 0.00456 -0.00681 -0.00493 90 13 H 1S -0.00001 0.04884 -0.05949 0.02969 -0.02188 91 2S 0.00003 0.00616 -0.00571 0.00386 -0.00503 92 14 C 1S 0.00003 -0.06290 0.10213 -0.10889 -0.08286 93 2S 0.00000 0.11871 -0.19505 0.20949 0.16275 94 2PX 0.00001 -0.02772 0.03165 -0.01269 0.02184 95 2PY -0.00001 0.04473 -0.05993 0.03558 -0.02735 96 2PZ 0.00000 -0.01191 0.02025 -0.02236 -0.01137 97 3S -0.00016 0.08989 -0.15147 0.16739 0.14135 98 3PX 0.00009 -0.00510 0.00348 0.00060 0.01276 99 3PY -0.00006 0.00657 -0.00693 -0.00243 -0.01821 100 3PZ -0.00001 -0.00063 0.00041 0.00224 -0.00077 101 4XX -0.00001 -0.00251 0.00464 -0.00520 -0.00324 102 4YY 0.00000 0.00127 -0.00123 -0.00102 -0.00389 103 4ZZ -0.00001 -0.00165 0.00152 -0.00025 0.00209 104 4XY 0.00000 -0.00542 0.00746 -0.00602 -0.00267 105 4XZ 0.00000 -0.00128 0.00282 -0.00408 -0.00497 106 4YZ 0.00000 -0.00294 0.00450 -0.00436 -0.00219 107 15 H 1S 0.00001 0.03037 -0.05258 0.06227 0.06213 108 2S 0.00001 0.00566 -0.00953 0.01182 0.01982 109 16 H 1S 0.00000 0.02687 -0.05141 0.06936 0.07805 110 2S -0.00002 0.00401 -0.00991 0.01867 0.02738 11 12 13 14 15 O O O O O Eigenvalues -- -0.56117 -0.54629 -0.47254 -0.46007 -0.43076 1 1 C 1S 0.05854 0.05996 0.00792 0.01551 -0.00086 2 2S -0.11704 -0.12054 -0.01835 -0.03334 0.00102 3 2PX 0.09830 0.13465 0.04023 0.18742 0.14283 4 2PY -0.00795 -0.02190 0.20022 0.12124 0.15002 5 2PZ -0.05183 -0.06365 0.04246 -0.05303 -0.06110 6 3S -0.10485 -0.11357 -0.00328 -0.03381 0.00691 7 3PX 0.03683 0.04737 0.02223 0.07040 0.05183 8 3PY -0.00001 -0.00633 0.08163 0.04785 0.05956 9 3PZ -0.01890 -0.02209 0.01509 -0.01827 -0.02670 10 4XX 0.00501 0.00660 0.00236 0.00470 0.00168 11 4YY -0.00684 -0.00872 -0.00398 -0.01031 -0.00878 12 4ZZ 0.00443 0.00423 0.00037 0.00081 0.00156 13 4XY 0.00064 0.00092 -0.00159 0.00065 -0.00120 14 4XZ 0.00014 0.00026 -0.00072 -0.00134 -0.00373 15 4YZ -0.00412 -0.00440 -0.00020 -0.00349 -0.00313 16 2 H 1S -0.09141 -0.11233 0.06493 -0.04314 -0.00477 17 2S -0.04752 -0.06108 0.04513 -0.02932 -0.00698 18 3 H 1S -0.06474 -0.06862 -0.11800 -0.12043 -0.11502 19 2S -0.03057 -0.03480 -0.07736 -0.08376 -0.09001 20 4 C 1S -0.07545 -0.08581 -0.00706 -0.03445 -0.01986 21 2S 0.15436 0.17399 0.01773 0.07380 0.04337 22 2PX 0.08135 0.07780 -0.05559 -0.14047 -0.17603 23 2PY -0.04571 -0.09408 0.18130 0.01207 0.03424 24 2PZ -0.05887 -0.03924 0.10006 0.08529 0.01888 25 3S 0.13420 0.16572 -0.01040 0.04509 0.01893 26 3PX 0.03682 0.04160 -0.00120 -0.02777 -0.04480 27 3PY -0.01625 -0.03127 0.05000 0.00124 0.01418 28 3PZ -0.02637 -0.01759 0.02778 0.01788 -0.01102 29 4XX -0.00348 -0.00375 -0.00189 -0.00267 -0.00004 30 4YY 0.00078 -0.00192 -0.00315 -0.00489 -0.00526 31 4ZZ -0.00456 -0.00473 -0.00043 -0.00149 -0.00155 32 4XY -0.00460 -0.00597 0.00012 -0.00256 -0.00195 33 4XZ -0.00303 -0.00207 0.00241 -0.00059 -0.00340 34 4YZ 0.00355 0.00621 0.00066 0.00207 -0.00488 35 5 H 1S 0.11406 0.13507 -0.10270 -0.03622 -0.05544 36 2S 0.05220 0.06275 -0.08046 -0.03967 -0.05237 37 6 C 1S 0.02427 0.05293 0.00009 0.02069 0.01441 38 2S -0.04941 -0.10928 0.00096 -0.04358 -0.03314 39 2PX -0.00770 0.02882 -0.15359 -0.09015 -0.06536 40 2PY -0.10686 -0.12712 -0.08477 0.04267 0.06689 41 2PZ -0.07012 0.04850 0.11373 0.14441 -0.15834 42 3S -0.04851 -0.11018 0.00314 -0.05661 -0.03401 43 3PX 0.00013 0.00931 -0.07785 -0.05053 -0.03583 44 3PY -0.03903 -0.04191 -0.03188 0.01502 0.03146 45 3PZ -0.02194 0.01968 0.05230 0.07057 -0.06047 46 4XX -0.00217 0.00075 0.00141 0.00514 0.00354 47 4YY 0.00629 0.00688 0.00414 0.00310 -0.00111 48 4ZZ -0.00302 -0.00389 -0.00610 -0.00497 0.00228 49 4XY 0.00421 0.00511 -0.00069 0.00371 0.00655 50 4XZ -0.00095 0.00811 -0.00190 -0.00012 -0.00623 51 4YZ -0.00076 0.00081 0.00152 0.00552 -0.00228 52 7 H 1S -0.06843 -0.08561 0.05248 0.06444 -0.00905 53 2S -0.03802 -0.04950 0.03428 0.04520 -0.00830 54 8 H 1S -0.00445 -0.08830 -0.09030 -0.09506 0.08252 55 2S 0.00369 -0.04895 -0.06420 -0.05738 0.06985 56 9 C 1S 0.03808 -0.04792 0.01177 -0.01333 0.00480 57 2S -0.07668 0.09879 -0.02719 0.02656 -0.00798 58 2PX 0.07779 -0.00245 0.01253 -0.00969 0.22451 59 2PY -0.06551 -0.03225 -0.16115 0.17718 0.09918 60 2PZ -0.09667 0.11597 0.10650 0.09729 -0.12000 61 3S -0.08366 0.10636 -0.01010 0.03812 -0.01750 62 3PX 0.02636 0.00207 0.00488 -0.00697 0.10235 63 3PY -0.02350 -0.01573 -0.07500 0.08585 0.05036 64 3PZ -0.03148 0.04291 0.04478 0.02821 -0.06492 65 4XX 0.00281 -0.00740 0.00319 -0.00126 -0.00080 66 4YY -0.00195 0.00251 -0.00263 0.00480 0.00704 67 4ZZ 0.00101 0.00092 0.00198 -0.00190 -0.00614 68 4XY -0.00301 0.00531 -0.00546 0.00810 -0.00179 69 4XZ -0.00555 -0.00025 -0.00453 -0.00263 -0.00288 70 4YZ 0.00652 -0.00395 -0.00226 -0.00167 0.00563 71 10 H 1S -0.06738 0.10102 0.07714 0.02224 -0.10784 72 2S -0.03751 0.05297 0.05166 0.01701 -0.06584 73 11 H 1S -0.05467 0.03211 -0.08738 0.11436 0.08648 74 2S -0.02632 0.01504 -0.05873 0.07851 0.06619 75 12 C 1S -0.09204 0.06479 -0.03513 0.00950 -0.00252 76 2S 0.18662 -0.13266 0.07557 -0.02150 0.00848 77 2PX -0.01046 -0.04729 0.00652 0.12201 -0.08994 78 2PY 0.07039 -0.03586 -0.10071 0.04879 0.15707 79 2PZ -0.09947 0.12738 0.12098 -0.16034 0.08181 80 3S 0.17147 -0.12416 0.04909 -0.00652 0.00539 81 3PX -0.01064 -0.00751 0.00539 0.05327 -0.02454 82 3PY 0.03362 -0.02414 -0.02130 0.00877 0.05797 83 3PZ -0.04278 0.04232 0.02454 -0.04139 0.03303 84 4XX -0.00573 0.00536 -0.00368 -0.00112 -0.00364 85 4YY -0.00783 0.00390 -0.00409 0.00269 0.00207 86 4ZZ 0.00322 -0.00258 -0.00129 0.00491 0.00229 87 4XY 0.00240 -0.00058 0.00206 -0.00098 0.00019 88 4XZ -0.00433 0.00147 -0.00027 -0.00279 0.00167 89 4YZ -0.00437 0.00535 -0.00176 0.00188 -0.00040 90 13 H 1S 0.13335 -0.12603 -0.04692 0.09704 -0.01384 91 2S 0.06246 -0.06846 -0.05112 0.07699 -0.00725 92 14 C 1S 0.07707 -0.03612 0.01842 -0.00262 -0.00252 93 2S -0.15515 0.07162 -0.03863 0.00672 0.00545 94 2PX -0.04872 0.00518 -0.14053 0.15473 -0.03154 95 2PY 0.11526 -0.07894 0.16449 -0.04549 -0.08806 96 2PZ -0.07515 0.08866 0.03458 -0.16316 0.22495 97 3S -0.14145 0.06750 -0.04431 -0.00749 0.02459 98 3PX -0.02044 -0.00083 -0.05475 0.06070 -0.01146 99 3PY 0.04324 -0.02801 0.06120 -0.01974 -0.02819 100 3PZ -0.02578 0.03068 0.01931 -0.06048 0.08784 101 4XX 0.00199 -0.00009 -0.00200 0.00118 -0.00313 102 4YY 0.00633 -0.00421 0.00369 0.00045 -0.00014 103 4ZZ -0.00514 0.00295 -0.00535 -0.00050 0.00727 104 4XY 0.00112 -0.00031 -0.00029 -0.00114 0.00425 105 4XZ 0.00938 -0.00549 0.00659 -0.00334 -0.00275 106 4YZ -0.00155 0.00169 -0.00290 0.00414 -0.00372 107 15 H 1S -0.11659 0.08623 -0.02289 -0.08517 0.14637 108 2S -0.05849 0.04902 -0.01570 -0.05900 0.10615 109 16 H 1S -0.09057 0.03018 -0.12712 0.12507 -0.05670 110 2S -0.04336 0.01618 -0.08381 0.08987 -0.04498 16 17 18 19 20 O O O O O Eigenvalues -- -0.42870 -0.39132 -0.36968 -0.36083 -0.33496 1 1 C 1S 0.00263 -0.00836 0.02509 0.00386 0.00963 2 2S -0.00596 0.01706 -0.05250 -0.00903 -0.02014 3 2PX 0.11657 0.16599 -0.19447 -0.02608 -0.04088 4 2PY -0.18760 -0.13015 -0.03103 -0.14436 -0.17278 5 2PZ -0.11883 -0.06544 0.09838 -0.07482 -0.01154 6 3S -0.01719 0.01335 -0.07773 -0.01464 -0.02562 7 3PX 0.04493 0.06529 -0.06997 -0.01539 -0.01464 8 3PY -0.07075 -0.04746 -0.00889 -0.03992 -0.05179 9 3PZ -0.04636 -0.01941 0.03948 -0.03063 -0.00012 10 4XX -0.00090 0.00124 -0.00006 -0.00428 -0.00203 11 4YY -0.00151 -0.00264 0.00768 0.00601 0.00879 12 4ZZ -0.00112 -0.00429 0.00185 -0.00072 -0.00335 13 4XY 0.00734 0.00900 -0.00473 0.01096 0.01401 14 4XZ 0.00139 0.00448 0.00039 0.00224 0.00578 15 4YZ -0.00442 -0.00369 0.00455 -0.00468 -0.00392 16 2 H 1S -0.14986 -0.13021 0.07041 -0.08928 -0.09171 17 2S -0.11020 -0.11418 0.08180 -0.08827 -0.09635 18 3 H 1S 0.07475 0.04677 0.03953 0.10102 0.12409 19 2S 0.06055 0.04078 0.04782 0.10230 0.13744 20 4 C 1S 0.00414 0.01220 -0.00581 0.00497 -0.01089 21 2S -0.01089 -0.02427 0.01035 -0.00816 0.02967 22 2PX -0.11080 -0.12592 0.23860 -0.02777 0.07703 23 2PY -0.15321 -0.05206 -0.01855 0.11208 0.19112 24 2PZ -0.02055 0.14737 -0.09537 -0.05205 0.03962 25 3S -0.01131 -0.06263 0.04873 -0.03294 0.02663 26 3PX -0.03432 -0.03538 0.06627 -0.02995 0.02421 27 3PY -0.05011 -0.03157 -0.00693 0.01247 0.05409 28 3PZ -0.01412 0.06678 -0.02358 -0.03203 0.01426 29 4XX -0.00235 0.00206 -0.00685 -0.00451 -0.00513 30 4YY 0.00410 -0.00324 0.01147 0.00540 0.00700 31 4ZZ -0.00051 -0.00021 0.00071 -0.00175 -0.00364 32 4XY 0.00068 0.00899 -0.01136 0.00559 0.00992 33 4XZ 0.00019 0.00401 -0.00010 0.00370 0.00531 34 4YZ -0.00132 -0.00061 0.01087 -0.00613 -0.00051 35 5 H 1S 0.02730 -0.07677 0.13669 -0.05976 -0.07282 36 2S 0.01993 -0.06210 0.13048 -0.06290 -0.08742 37 6 C 1S -0.01140 -0.01551 0.00409 -0.00140 -0.01697 38 2S 0.02167 0.03137 -0.00591 -0.00266 0.03610 39 2PX -0.08548 0.06335 -0.19168 -0.22990 -0.14198 40 2PY 0.23546 0.05302 0.00956 -0.01903 -0.16878 41 2PZ 0.00489 0.22438 0.17285 -0.15174 0.11141 42 3S 0.03729 0.05224 -0.02192 0.03463 0.09151 43 3PX -0.03622 0.01920 -0.06906 -0.12051 -0.07132 44 3PY 0.11857 0.01450 0.00175 -0.03741 -0.07790 45 3PZ 0.00469 0.10202 0.07315 -0.07036 0.04786 46 4XX -0.00204 0.00837 -0.00203 -0.00818 0.00459 47 4YY -0.00047 -0.00341 0.01118 0.00239 0.00713 48 4ZZ 0.00646 -0.00830 -0.00873 0.00761 -0.01591 49 4XY -0.00656 -0.00926 -0.00638 -0.00261 0.00300 50 4XZ -0.00503 -0.00145 -0.00356 -0.00395 -0.00248 51 4YZ 0.00405 0.00088 0.01376 -0.00250 0.00664 52 7 H 1S 0.13273 0.07697 0.13991 0.03555 0.03594 53 2S 0.08838 0.05252 0.14056 0.02640 0.01791 54 8 H 1S 0.04832 -0.09949 -0.13104 0.07374 -0.12263 55 2S 0.02958 -0.08447 -0.11457 0.07933 -0.14433 56 9 C 1S 0.01652 0.00354 0.02547 0.00579 -0.00731 57 2S -0.03599 -0.00279 -0.05199 -0.01466 0.01522 58 2PX 0.02333 -0.13725 0.06129 0.15852 0.18335 59 2PY 0.09167 -0.15418 0.12826 -0.19430 0.04481 60 2PZ 0.09129 -0.15184 0.05318 0.23827 -0.18767 61 3S -0.04886 -0.02184 -0.11197 -0.00404 0.04768 62 3PX 0.00877 -0.07211 0.01330 0.08040 0.09386 63 3PY 0.02808 -0.05691 0.06094 -0.07905 0.00376 64 3PZ 0.05266 -0.07712 0.03417 0.10513 -0.08192 65 4XX 0.00135 0.00771 0.00472 -0.00565 0.00930 66 4YY 0.00723 -0.01212 0.00542 -0.00770 0.00570 67 4ZZ -0.00326 0.00048 -0.00588 0.01631 -0.01789 68 4XY -0.00589 -0.00689 0.00452 -0.00059 0.00090 69 4XZ 0.00138 -0.00225 -0.00548 -0.01040 -0.00227 70 4YZ -0.00336 0.00128 0.00203 -0.00813 0.01160 71 10 H 1S 0.00774 -0.03573 -0.03069 0.18327 -0.15678 72 2S 0.00111 -0.01566 -0.01403 0.16988 -0.17389 73 11 H 1S 0.04812 -0.14110 0.07397 -0.08057 0.06653 74 2S 0.04602 -0.12336 0.08260 -0.07705 0.06809 75 12 C 1S -0.01929 -0.01079 -0.00859 -0.00133 -0.01242 76 2S 0.04231 0.02305 0.01145 0.00361 0.03019 77 2PX 0.11214 -0.12422 0.06029 -0.02120 -0.06701 78 2PY -0.15953 0.10978 0.10702 0.17860 0.04943 79 2PZ 0.11229 -0.10524 -0.10350 -0.05249 0.21165 80 3S 0.01338 0.05533 0.06567 0.01285 0.03910 81 3PX 0.03266 -0.05143 0.01921 0.01344 -0.00132 82 3PY -0.02769 0.02899 0.04698 0.05200 0.02880 83 3PZ 0.03283 -0.02726 -0.01538 -0.01265 0.07166 84 4XX -0.00585 0.00169 -0.00862 -0.00164 0.00394 85 4YY 0.00253 -0.00501 -0.00057 -0.00796 0.00396 86 4ZZ -0.00391 0.00594 0.01037 0.01368 -0.01384 87 4XY -0.00057 0.00383 0.00708 0.00491 -0.00917 88 4XZ 0.00495 -0.00417 -0.00008 -0.00831 0.00222 89 4YZ -0.00147 -0.00713 -0.00767 0.00156 0.01092 90 13 H 1S -0.06088 0.08447 0.11394 0.08542 -0.13516 91 2S -0.05695 0.07473 0.10749 0.08878 -0.16263 92 14 C 1S -0.00289 0.00971 0.00770 0.02224 -0.00667 93 2S 0.00475 -0.01887 -0.01661 -0.04684 0.01564 94 2PX -0.13523 -0.02296 -0.04742 0.12857 0.08738 95 2PY 0.21446 -0.13765 -0.04025 -0.11948 0.03381 96 2PZ 0.00010 0.13569 0.19312 0.01776 -0.08873 97 3S 0.01170 -0.02573 -0.02331 -0.07229 0.02309 98 3PX -0.04928 -0.01067 -0.01092 0.04834 0.04031 99 3PY 0.08280 -0.05697 -0.01957 -0.03509 0.00909 100 3PZ 0.00031 0.04737 0.06703 0.01743 -0.01957 101 4XX -0.00484 0.00054 -0.00619 0.00198 0.00436 102 4YY 0.00379 -0.00345 0.00016 0.00152 0.00345 103 4ZZ -0.00669 0.00898 0.00898 0.00392 -0.00868 104 4XY 0.00044 0.00329 0.00854 0.00005 -0.00655 105 4XZ 0.00664 -0.00087 0.00108 -0.00532 -0.00346 106 4YZ -0.00352 -0.00543 -0.00970 0.00361 0.01098 107 15 H 1S -0.03494 0.10974 0.13073 0.00721 -0.08735 108 2S -0.02903 0.09870 0.12851 0.02117 -0.11004 109 16 H 1S -0.11850 -0.02577 -0.09408 0.07055 0.08300 110 2S -0.09544 -0.02108 -0.09037 0.08139 0.08268 21 22 23 24 25 O O O V V Eigenvalues -- -0.32698 -0.26018 -0.24719 0.02289 0.03388 1 1 C 1S 0.00693 -0.00153 0.00081 0.00032 0.00019 2 2S -0.01567 0.00450 -0.00308 -0.00365 0.00225 3 2PX -0.02887 0.10734 0.13183 0.11234 0.12801 4 2PY 0.11257 -0.03255 -0.08803 -0.05982 -0.07004 5 2PZ 0.03564 0.22544 0.27232 0.20562 0.28475 6 3S -0.02472 -0.01433 0.01057 0.03028 -0.01918 7 3PX -0.00076 0.06958 0.10473 0.19840 0.17737 8 3PY 0.04144 -0.03036 -0.06414 -0.06045 -0.10352 9 3PZ 0.00383 0.17075 0.19867 0.30210 0.45406 10 4XX 0.00193 0.00733 0.00708 -0.00952 -0.01272 11 4YY -0.00433 -0.00256 0.00023 0.00214 0.00143 12 4ZZ 0.00350 -0.00509 -0.00741 0.00723 0.01285 13 4XY -0.01380 -0.00446 0.00100 0.00317 0.00154 14 4XZ -0.00506 0.00553 0.00797 -0.00844 -0.01405 15 4YZ 0.00505 0.00402 0.00206 -0.00439 -0.00509 16 2 H 1S 0.08935 0.01955 -0.01417 -0.00881 0.00735 17 2S 0.11462 0.02096 -0.01462 0.00425 -0.01207 18 3 H 1S -0.08598 -0.02098 0.01469 0.00793 -0.00603 19 2S -0.08596 -0.02545 0.01744 0.03698 -0.01839 20 4 C 1S 0.01357 -0.00060 0.00040 0.00363 -0.00162 21 2S -0.03216 -0.00019 -0.00120 -0.00693 0.01268 22 2PX 0.01240 0.10768 0.11520 -0.10791 -0.14244 23 2PY -0.22653 -0.10968 -0.02146 0.06076 0.06591 24 2PZ -0.07526 0.20291 0.25640 -0.20003 -0.31219 25 3S -0.05212 0.02691 -0.00741 -0.09383 -0.04251 26 3PX 0.00460 0.05416 0.09259 -0.11945 -0.24776 27 3PY -0.08170 -0.08861 0.00586 0.08726 0.02338 28 3PZ -0.02377 0.12739 0.18401 -0.31105 -0.43827 29 4XX 0.00037 -0.00651 -0.01090 -0.00877 -0.01482 30 4YY 0.00238 0.00066 0.00329 -0.00074 0.00226 31 4ZZ 0.00323 0.00701 0.00707 0.00792 0.01201 32 4XY -0.01757 0.00019 0.00101 -0.00119 0.00288 33 4XZ -0.00408 -0.00841 -0.00925 -0.01021 -0.01131 34 4YZ 0.00828 -0.00317 -0.00811 -0.00462 -0.00302 35 5 H 1S 0.14406 0.02315 -0.01766 -0.00262 0.00633 36 2S 0.16195 -0.02357 0.02150 -0.00722 -0.00779 37 6 C 1S 0.01650 -0.01358 0.01151 0.02738 -0.02542 38 2S -0.03854 0.02215 -0.02289 -0.06165 0.04041 39 2PX -0.07590 0.07665 -0.11584 -0.07148 0.03885 40 2PY 0.25292 0.02901 0.00753 -0.00546 0.01965 41 2PZ 0.05998 -0.03496 -0.10651 -0.03448 0.01341 42 3S -0.07338 0.09524 -0.07863 -0.21154 0.32778 43 3PX -0.03546 0.05502 -0.04952 -0.01165 -0.04044 44 3PY 0.11578 0.01598 0.01560 -0.11954 -0.02261 45 3PZ 0.01506 0.01863 -0.05211 -0.09433 0.01813 46 4XX 0.00410 -0.00731 -0.00715 0.01198 0.00490 47 4YY 0.00133 0.00021 0.00589 -0.00476 -0.01029 48 4ZZ -0.00069 0.00483 0.00429 -0.00410 0.00016 49 4XY -0.01850 -0.00129 -0.00063 -0.00163 0.00851 50 4XZ -0.00815 -0.00360 -0.00970 0.00454 0.01350 51 4YZ 0.00499 -0.01043 -0.00829 0.01431 0.01535 52 7 H 1S 0.16666 -0.02248 0.00870 0.03116 -0.01807 53 2S 0.18826 -0.04018 0.01814 0.22523 -0.17271 54 8 H 1S -0.01029 0.06781 0.06815 -0.05863 -0.04734 55 2S -0.01232 0.07906 0.09518 -0.07138 -0.22541 56 9 C 1S -0.00952 0.01239 0.01556 -0.01515 -0.03200 57 2S 0.02235 -0.02165 -0.03346 0.04488 0.06288 58 2PX 0.12951 0.00057 0.14076 -0.04988 -0.06451 59 2PY -0.19089 -0.04585 0.05315 0.00255 0.01212 60 2PZ -0.08419 0.00077 0.06962 -0.02437 -0.01141 61 3S 0.05252 -0.08285 -0.08503 0.04949 0.33864 62 3PX 0.05436 0.03670 0.06642 -0.09696 -0.01361 63 3PY -0.08885 -0.03546 0.01475 0.12635 0.10836 64 3PZ -0.04080 -0.00853 0.02710 0.05051 0.02194 65 4XX 0.00244 0.01027 -0.01011 -0.02122 0.01190 66 4YY -0.00493 -0.00888 0.01211 0.01167 -0.01526 67 4ZZ -0.00062 0.00005 0.00197 0.00970 -0.00156 68 4XY -0.01387 -0.00175 0.00505 -0.00273 -0.00794 69 4XZ -0.00734 0.00127 -0.00269 -0.00170 -0.00038 70 4YZ 0.00078 -0.00642 0.00428 0.00999 -0.00799 71 10 H 1S -0.00619 0.00809 0.00722 0.00764 0.01089 72 2S -0.01737 0.04295 0.04023 -0.01207 -0.08428 73 11 H 1S -0.10052 -0.05789 0.07931 0.04004 -0.07398 74 2S -0.10539 -0.05718 0.11511 0.00794 -0.37599 75 12 C 1S -0.01530 0.00074 0.00090 -0.00485 -0.00664 76 2S 0.03502 -0.00054 -0.00261 0.00532 0.02297 77 2PX -0.18513 0.21726 -0.15927 -0.25919 0.17119 78 2PY 0.07696 0.16831 -0.11046 -0.18482 0.13476 79 2PZ 0.13147 0.13127 -0.08285 -0.14875 0.08809 80 3S 0.06305 -0.02416 -0.00852 0.16057 0.08173 81 3PX -0.06880 0.14838 -0.11082 -0.39317 0.27858 82 3PY 0.01542 0.11355 -0.07191 -0.26974 0.17363 83 3PZ 0.04822 0.08175 -0.05704 -0.17509 0.09238 84 4XX 0.00460 0.00868 -0.01001 0.01228 -0.00592 85 4YY -0.00165 -0.01210 0.01067 -0.01418 0.01078 86 4ZZ -0.00661 0.00262 -0.00043 0.00474 -0.00307 87 4XY -0.00440 -0.00393 0.00501 -0.01149 0.00194 88 4XZ -0.00497 0.00505 -0.00404 0.00826 -0.00757 89 4YZ 0.01010 -0.00332 0.00498 -0.00346 0.00111 90 13 H 1S -0.08503 0.00012 -0.00289 -0.00440 0.00196 91 2S -0.09687 0.00376 0.00221 -0.02902 -0.08936 92 14 C 1S 0.01030 0.00192 0.00169 -0.00309 -0.00465 93 2S -0.02320 -0.00574 -0.00573 0.01343 0.01788 94 2PX 0.08899 0.23211 -0.17508 0.23298 -0.17551 95 2PY -0.08108 0.16456 -0.13942 0.17483 -0.13162 96 2PZ -0.11887 0.12542 -0.11225 0.14196 -0.09348 97 3S -0.03227 0.00203 0.00147 -0.01425 0.02148 98 3PX 0.02192 0.15918 -0.14085 0.40249 -0.23316 99 3PY -0.03859 0.12556 -0.10002 0.23984 -0.22914 100 3PZ -0.03978 0.09218 -0.08583 0.21400 -0.12157 101 4XX 0.00915 -0.00637 0.00531 0.01037 -0.00929 102 4YY -0.00009 0.00989 -0.00708 -0.01631 0.01239 103 4ZZ -0.00628 -0.00349 0.00161 0.00595 -0.00152 104 4XY -0.00837 0.00425 -0.00381 -0.00677 0.00570 105 4XZ -0.00403 -0.00554 0.00363 0.00892 -0.00565 106 4YZ 0.01230 0.00277 -0.00068 -0.00403 0.00141 107 15 H 1S -0.08976 -0.00568 -0.00685 0.00632 0.01065 108 2S -0.09527 -0.00182 -0.00110 -0.01446 -0.03843 109 16 H 1S 0.11877 0.00610 0.00633 -0.00464 -0.00873 110 2S 0.13366 0.00983 0.01009 -0.03658 -0.04861 26 27 28 29 30 V V V V V Eigenvalues -- 0.11778 0.13007 0.13411 0.13828 0.15496 1 1 C 1S -0.02622 0.02655 0.06688 0.02963 0.07257 2 2S 0.05118 -0.04667 -0.10351 -0.05467 -0.08580 3 2PX -0.07013 0.06370 0.10973 0.00915 0.14746 4 2PY 0.00892 -0.06719 0.03320 0.20972 -0.05939 5 2PZ -0.01604 -0.05473 -0.06756 0.04039 -0.08555 6 3S 0.35830 -0.43556 -1.07277 -0.50481 -1.29539 7 3PX -0.27121 0.21137 0.37734 0.08441 0.31645 8 3PY 0.05746 -0.16222 0.09992 0.56041 -0.17616 9 3PZ -0.01383 -0.12178 -0.19933 0.10401 -0.27991 10 4XX 0.00690 -0.00325 0.00150 -0.00352 0.00656 11 4YY -0.00291 0.00030 0.00912 0.00953 0.00647 12 4ZZ -0.00511 0.00386 0.00062 -0.00253 0.00416 13 4XY -0.00514 -0.00258 0.00190 0.01254 -0.01023 14 4XZ 0.00044 -0.00064 0.00617 0.00500 -0.00014 15 4YZ 0.00062 -0.00032 0.00189 -0.00311 0.00319 16 2 H 1S 0.00834 0.01312 0.01627 -0.02926 0.07075 17 2S -0.32646 0.58943 0.73582 -0.40144 1.20710 18 3 H 1S -0.02743 0.00655 0.04360 0.05286 0.00362 19 2S -0.29610 0.07607 0.79486 1.02776 0.45104 20 4 C 1S -0.00590 -0.01449 0.02214 0.04216 0.00170 21 2S 0.03293 0.00651 -0.03102 -0.06397 0.02878 22 2PX 0.06168 0.00690 -0.03718 -0.10698 -0.01168 23 2PY -0.06329 -0.02720 0.01160 0.18054 -0.09636 24 2PZ 0.07360 -0.06983 0.08547 0.08738 0.04634 25 3S 0.08335 0.19162 -0.54162 -0.78066 -0.20361 26 3PX 0.10713 0.03242 -0.22225 -0.34617 -0.16883 27 3PY -0.28604 -0.03598 0.02439 0.23075 -0.31890 28 3PZ 0.15007 -0.00492 0.14012 0.23122 0.15439 29 4XX 0.00220 0.00111 -0.00267 -0.00359 -0.00068 30 4YY 0.00723 -0.00419 0.00129 0.00111 0.01270 31 4ZZ -0.00561 -0.00414 0.00248 0.00631 -0.00709 32 4XY -0.00290 0.00787 -0.00240 -0.02001 0.00778 33 4XZ -0.00113 0.00047 0.00076 -0.00150 0.00107 34 4YZ -0.00277 -0.00548 0.00219 0.00793 -0.00440 35 5 H 1S 0.02427 -0.04762 0.00840 0.07846 -0.02398 36 2S -0.20858 -0.31674 0.40899 1.16357 -0.15938 37 6 C 1S -0.06783 0.01022 0.04735 -0.01082 -0.04538 38 2S 0.06621 -0.01166 -0.06079 -0.01304 0.06296 39 2PX -0.08048 0.11215 0.01102 -0.06185 0.00942 40 2PY 0.12798 -0.07219 -0.11200 0.09972 -0.03062 41 2PZ -0.11195 -0.14020 0.00128 0.05542 -0.10560 42 3S 1.25094 -0.17997 -0.73432 0.37658 0.74328 43 3PX -0.25892 0.30269 -0.04139 -0.22603 -0.09134 44 3PY 0.30381 -0.16389 -0.49307 0.09691 -0.20419 45 3PZ -0.35929 -0.37702 0.00036 0.18867 -0.41590 46 4XX -0.00701 0.00579 0.00737 0.01038 -0.00116 47 4YY -0.00282 0.00228 -0.00575 -0.00954 -0.00593 48 4ZZ -0.00771 -0.00449 0.01025 -0.00542 -0.00262 49 4XY -0.00232 -0.00134 0.00269 0.01366 -0.00090 50 4XZ 0.00025 -0.00445 -0.00142 -0.00282 0.00328 51 4YZ -0.00274 0.00304 -0.00648 -0.00560 -0.00276 52 7 H 1S -0.00604 0.03330 -0.01533 -0.05199 -0.00232 53 2S -0.67273 0.77270 0.52805 -0.64127 0.03914 54 8 H 1S -0.00590 -0.03808 0.05132 0.00532 -0.00372 55 2S -0.92550 -0.50572 0.56946 0.09395 -0.63134 56 9 C 1S -0.04995 0.05230 -0.03055 -0.00731 -0.06851 57 2S 0.05205 -0.04662 0.04228 0.00815 0.05858 58 2PX 0.07792 0.02976 -0.03021 0.01171 0.04720 59 2PY 0.10759 -0.00075 0.03256 0.10299 0.03851 60 2PZ 0.05709 -0.20572 0.03681 -0.10067 0.09413 61 3S 0.92555 -0.97579 0.40515 0.07937 1.38165 62 3PX 0.23450 0.01196 -0.21564 0.17287 0.27414 63 3PY 0.18034 0.03957 0.22503 0.24358 0.02775 64 3PZ 0.23750 -0.46037 0.17452 -0.36796 0.20320 65 4XX -0.00837 0.00029 -0.00211 -0.00085 -0.00581 66 4YY -0.00777 0.00124 -0.01166 -0.00008 0.00037 67 4ZZ 0.00300 0.01283 0.00542 -0.00148 -0.01024 68 4XY 0.00120 0.00613 0.00736 -0.00435 -0.00122 69 4XZ -0.00008 0.00314 -0.00825 -0.00185 0.01135 70 4YZ 0.00345 -0.00217 0.00230 -0.00623 0.00393 71 10 H 1S 0.02161 0.04873 0.01026 0.01869 -0.04650 72 2S -0.27609 1.08026 -0.22681 0.52619 -0.74465 73 11 H 1S -0.00933 0.00036 -0.02181 -0.01624 0.02219 74 2S -0.75977 0.33990 -0.35388 -0.38296 -0.57764 75 12 C 1S -0.04301 -0.02068 -0.02077 0.00391 0.03251 76 2S 0.07700 0.02010 0.02397 -0.00907 -0.02233 77 2PX 0.00039 0.08275 0.05081 0.01264 -0.00277 78 2PY 0.01686 0.03096 0.08409 0.00019 -0.10121 79 2PZ -0.21887 -0.11328 -0.06624 -0.00305 0.03152 80 3S 0.69090 0.34631 0.54194 -0.22839 -0.56713 81 3PX 0.11272 0.10903 -0.03440 0.02856 0.25030 82 3PY -0.03207 0.16216 0.26980 -0.09908 -0.49178 83 3PZ -0.60588 -0.13847 -0.16272 -0.02356 -0.00367 84 4XX -0.00204 0.00535 0.00277 0.00192 -0.00062 85 4YY -0.00290 0.00331 0.00392 0.00011 -0.00249 86 4ZZ -0.00108 -0.01322 -0.00771 -0.00376 0.01361 87 4XY -0.00797 -0.00883 -0.00603 -0.00324 0.00140 88 4XZ -0.00323 -0.00183 0.00485 0.00428 -0.00560 89 4YZ 0.00764 0.00559 0.00220 0.00370 0.00060 90 13 H 1S -0.01242 -0.06420 -0.03347 -0.03615 0.05662 91 2S -1.03552 -0.67088 -0.55166 -0.03320 0.51307 92 14 C 1S -0.01394 0.03553 -0.07390 0.04105 0.04772 93 2S 0.02855 -0.04555 0.10810 -0.08877 -0.05463 94 2PX 0.11073 0.01744 0.08277 0.02874 -0.08286 95 2PY -0.03389 0.04027 -0.11057 0.11229 0.07618 96 2PZ -0.04922 -0.18243 -0.00630 -0.05052 0.05313 97 3S 0.19661 -0.55224 1.20172 -0.61405 -0.98822 98 3PX 0.25579 0.05967 0.23569 -0.05692 -0.18149 99 3PY -0.14426 0.16867 -0.38544 0.28182 0.15542 100 3PZ 0.00306 -0.46879 -0.01054 -0.20913 0.21538 101 4XX -0.00439 -0.00190 -0.00946 0.00152 0.00310 102 4YY -0.00234 0.00230 0.00064 -0.00323 -0.00071 103 4ZZ 0.00655 0.00681 -0.00580 0.00049 0.00839 104 4XY 0.00206 0.00641 0.00386 0.00399 -0.00013 105 4XZ 0.00759 -0.00056 0.00415 0.00112 -0.00143 106 4YZ -0.01087 -0.00452 -0.00614 0.00195 0.00001 107 15 H 1S 0.03220 0.03885 -0.01676 0.01145 0.03635 108 2S 0.09210 0.95349 -0.60459 0.67310 0.23807 109 16 H 1S -0.04363 -0.00128 -0.05571 0.00797 0.01308 110 2S -0.55023 -0.08216 -1.02415 0.34377 0.79841 31 32 33 34 35 V V V V V Eigenvalues -- 0.17744 0.18532 0.19425 0.19712 0.20485 1 1 C 1S -0.00223 -0.03930 -0.06327 0.03486 0.01699 2 2S 0.02494 0.05932 0.10329 -0.05161 -0.01752 3 2PX 0.07177 -0.01037 -0.00808 0.01848 -0.01175 4 2PY 0.10334 -0.07209 0.04249 0.05650 0.24359 5 2PZ 0.02154 0.02011 -0.01235 0.00472 0.09275 6 3S -0.18584 0.68840 1.05388 -0.55340 -0.14881 7 3PX 0.13599 0.06289 0.17423 -0.05638 -0.16247 8 3PY 0.19522 -0.27831 0.10269 0.20129 0.93478 9 3PZ 0.00056 -0.07707 -0.10285 0.08438 0.27721 10 4XX -0.00602 -0.00384 -0.00490 0.00419 0.00258 11 4YY 0.00545 0.00152 0.00530 -0.00204 0.00151 12 4ZZ 0.00125 -0.00189 -0.00763 0.00283 -0.00038 13 4XY -0.00255 -0.00157 0.00669 0.00003 0.00970 14 4XZ -0.00091 -0.00055 0.00719 -0.00058 0.00350 15 4YZ -0.00074 0.00204 0.00109 -0.00130 -0.00851 16 2 H 1S 0.01065 -0.00696 -0.05365 0.01408 -0.04611 17 2S -0.09548 -0.06414 -0.55552 0.06563 -0.98060 18 3 H 1S 0.00016 -0.01986 0.01545 0.01032 0.05415 19 2S 0.40684 -0.61230 -0.24694 0.48891 1.19230 20 4 C 1S 0.04968 0.05102 0.04558 -0.03671 -0.07979 21 2S -0.06061 -0.08877 -0.03316 0.03638 0.11285 22 2PX -0.10173 -0.05380 0.01408 0.01977 0.12133 23 2PY 0.04305 -0.01835 0.08104 -0.01743 0.03617 24 2PZ 0.01761 0.02820 0.07105 -0.01015 -0.02707 25 3S -0.70509 -0.77038 -1.09620 0.74325 1.43005 26 3PX -0.25613 -0.04362 0.07869 0.09437 0.53351 27 3PY 0.15587 0.17827 0.41506 -0.14757 -0.07052 28 3PZ 0.20729 -0.01231 0.11197 -0.08950 -0.16168 29 4XX 0.01395 0.00257 0.01597 -0.00421 0.00948 30 4YY 0.00422 0.00056 -0.01003 -0.00390 -0.01759 31 4ZZ -0.00193 0.00278 0.00316 0.00062 0.00119 32 4XY 0.00207 0.00750 0.00279 -0.00443 -0.01979 33 4XZ -0.00406 0.00345 -0.01244 0.00167 -0.00869 34 4YZ -0.00377 -0.00003 -0.00498 0.00216 0.00054 35 5 H 1S 0.02091 0.00029 0.01389 -0.01195 -0.00159 36 2S 0.74652 0.50920 0.70316 -0.48984 -0.95879 37 6 C 1S -0.06399 0.02786 0.00659 0.02050 0.08340 38 2S 0.06734 -0.00767 -0.02179 -0.03139 -0.10110 39 2PX 0.05504 -0.03247 0.21820 -0.02612 0.12167 40 2PY 0.02469 -0.14001 -0.11621 0.05927 0.10198 41 2PZ -0.17397 0.09676 -0.13336 0.03346 -0.09421 42 3S 1.14278 -0.69533 -0.19037 -0.27795 -1.28832 43 3PX 0.30719 -0.19475 0.90120 -0.16442 0.13787 44 3PY 0.23704 -0.29852 -0.58643 0.26406 0.51568 45 3PZ -0.65839 0.16418 -0.45851 0.09259 -0.39406 46 4XX -0.00222 0.00095 -0.00213 -0.01379 0.00151 47 4YY -0.00482 -0.00458 -0.00075 0.00352 0.02149 48 4ZZ -0.00594 0.01245 0.00346 0.01258 -0.00696 49 4XY -0.01045 -0.01501 -0.00119 0.00684 0.00216 50 4XZ 0.00242 0.00703 -0.01067 0.00812 0.00599 51 4YZ -0.00383 -0.00393 0.01103 -0.00298 -0.00058 52 7 H 1S 0.00438 0.01142 0.07008 -0.07094 0.02703 53 2S 0.00083 0.25096 1.41219 -0.35053 0.63691 54 8 H 1S -0.03832 0.04886 -0.00923 0.05373 -0.03114 55 2S -1.26513 0.75771 -0.43799 0.26668 -0.16892 56 9 C 1S 0.04258 -0.05132 0.01375 0.04345 -0.06312 57 2S -0.04267 0.06595 -0.01675 -0.08263 0.06377 58 2PX -0.08854 -0.04495 0.06584 -0.18009 0.01062 59 2PY -0.26492 -0.16092 0.15773 0.02198 -0.07886 60 2PZ 0.04748 0.10095 0.10421 0.10424 0.03928 61 3S -0.75744 0.90500 -0.10202 -0.41962 1.13521 62 3PX -0.16391 -0.16513 0.23771 -0.61396 -0.19475 63 3PY -0.98801 -0.54617 0.67825 -0.10009 -0.31613 64 3PZ 0.33250 0.32795 0.63767 0.36878 0.00794 65 4XX 0.00013 0.00651 -0.00053 0.00732 -0.01205 66 4YY 0.00647 -0.00063 -0.00645 0.00193 0.00310 67 4ZZ 0.00382 -0.01322 0.00958 -0.00292 -0.00427 68 4XY 0.00175 0.01078 -0.00299 -0.01143 -0.00348 69 4XZ 0.01012 0.00065 0.00796 -0.01439 0.00402 70 4YZ 0.00172 0.00922 0.01013 0.00935 -0.00626 71 10 H 1S -0.00797 -0.08588 -0.01309 -0.02588 -0.00520 72 2S -0.49164 -1.15597 -0.15526 -0.29225 -0.64411 73 11 H 1S 0.05518 0.05199 -0.04775 0.00302 -0.01114 74 2S 1.49649 0.42487 -0.87591 0.45281 -0.07923 75 12 C 1S 0.00493 -0.02136 -0.02368 -0.11315 0.02084 76 2S -0.04911 0.01093 -0.02035 0.17596 -0.01086 77 2PX 0.02972 0.11248 0.04582 -0.04257 0.06055 78 2PY 0.01768 -0.00591 0.06485 0.09855 -0.03922 79 2PZ -0.01694 -0.05436 0.03889 -0.06963 -0.00021 80 3S 0.09027 0.49754 0.75596 1.93310 -0.29778 81 3PX 0.21025 0.34620 -0.08258 0.11015 0.24409 82 3PY 0.16009 -0.14913 0.00578 0.32281 -0.25354 83 3PZ -0.14483 -0.16755 -0.08276 -0.46697 0.10794 84 4XX 0.00712 0.00972 -0.00307 -0.01283 0.00543 85 4YY -0.01306 -0.01079 -0.00588 -0.00665 0.00002 86 4ZZ -0.00062 -0.00709 0.00357 0.00449 0.00125 87 4XY 0.01589 0.00019 0.00367 0.01259 -0.00509 88 4XZ -0.00400 -0.00988 0.01176 0.00047 -0.01339 89 4YZ -0.00198 0.01527 -0.00196 -0.01575 0.00459 90 13 H 1S 0.02657 -0.05243 -0.00994 -0.00558 0.02498 91 2S -0.12068 -0.48547 -0.25011 -1.36687 0.26344 92 14 C 1S -0.01724 0.06426 0.02073 0.06047 0.00747 93 2S -0.02052 -0.10467 -0.05509 -0.07092 0.01896 94 2PX 0.05655 0.07116 -0.07739 -0.12662 0.01480 95 2PY -0.07832 0.04969 0.01597 0.02118 -0.01813 96 2PZ 0.06290 -0.14862 0.11935 0.15072 -0.08264 97 3S 0.49258 -1.10166 -0.35683 -0.92409 -0.33338 98 3PX -0.04624 0.24163 -0.23884 -0.38561 0.16377 99 3PY -0.18631 -0.06804 -0.02673 -0.10287 -0.10989 100 3PZ 0.15662 -0.44861 0.40889 0.76318 -0.22425 101 4XX -0.00027 -0.00298 -0.00545 0.00743 -0.00142 102 4YY -0.00170 0.00528 0.00413 0.01078 0.00265 103 4ZZ -0.00871 0.00558 -0.00558 -0.00372 0.00675 104 4XY 0.00033 0.00904 0.00395 -0.00556 0.00269 105 4XZ 0.00042 0.00369 0.00234 0.00433 -0.00347 106 4YZ -0.00045 -0.01185 0.00589 -0.00024 -0.00709 107 15 H 1S -0.02703 0.07790 -0.01371 -0.00253 0.04066 108 2S -0.46050 1.20092 -0.35968 -0.42744 0.39473 109 16 H 1S -0.01384 -0.03420 0.00945 0.04995 -0.01723 110 2S -0.21767 -0.11666 0.69567 1.27403 -0.28511 36 37 38 39 40 V V V V V Eigenvalues -- 0.23479 0.29616 0.30828 0.37470 0.38057 1 1 C 1S -0.01940 0.02862 -0.01403 -0.05142 -0.03870 2 2S -0.00559 0.00253 -0.00015 -0.04908 0.00196 3 2PX -0.07569 0.05481 -0.03229 0.01602 0.07338 4 2PY -0.10037 -0.14867 0.08458 -0.05598 -0.01330 5 2PZ 0.02549 -0.06253 0.00685 -0.02560 -0.01574 6 3S 0.45093 -0.77080 0.26582 2.60270 1.97395 7 3PX -0.09359 -0.38580 0.13586 2.29239 1.78385 8 3PY -0.30060 -1.35050 0.76125 0.40254 0.31083 9 3PZ -0.18108 -0.18847 0.06155 -0.98710 -0.81047 10 4XX -0.00455 0.00390 0.00146 -0.02515 -0.01311 11 4YY 0.00440 -0.00163 0.00096 0.02693 0.02021 12 4ZZ -0.00905 0.00097 -0.00424 -0.01006 -0.00592 13 4XY 0.00189 0.01904 -0.01596 0.00233 -0.00433 14 4XZ 0.00478 0.00600 -0.00063 0.00680 0.00214 15 4YZ -0.00866 -0.01389 0.00776 0.00934 0.00862 16 2 H 1S -0.03699 -0.04640 0.03950 0.05744 0.07315 17 2S -0.00785 1.09253 -0.57042 0.61006 0.52245 18 3 H 1S 0.00799 0.03059 -0.02663 0.11455 0.07795 19 2S -0.58784 -0.94117 0.52288 0.25576 0.29139 20 4 C 1S 0.01473 -0.06610 0.04070 0.04079 0.02812 21 2S -0.07806 0.07273 -0.03173 -0.05790 -0.01201 22 2PX 0.02522 -0.03331 0.03425 0.22174 0.15793 23 2PY 0.03678 0.31056 -0.18351 0.08903 0.04667 24 2PZ 0.05175 0.08464 -0.00836 -0.10776 -0.07227 25 3S -0.10679 1.72947 -1.17821 -2.42291 -1.71857 26 3PX 0.15328 -0.15760 -0.04311 2.16459 1.83594 27 3PY 0.21892 1.79973 -1.21911 0.55951 0.55049 28 3PZ 0.39322 0.63278 -0.12466 -0.89406 -0.68776 29 4XX -0.00652 0.00795 -0.00744 -0.00380 0.00131 30 4YY 0.00703 -0.00450 0.00829 -0.01730 -0.00733 31 4ZZ -0.00638 -0.00376 -0.00061 0.00630 0.00277 32 4XY -0.00961 0.00667 -0.00804 -0.01159 -0.00328 33 4XZ 0.00869 -0.00316 -0.00258 0.00974 0.00002 34 4YZ -0.01473 -0.00853 -0.00728 -0.00054 -0.00643 35 5 H 1S 0.01690 -0.02730 0.01561 -0.01826 -0.04146 36 2S 0.38456 1.05941 -0.55732 -0.45071 -0.41013 37 6 C 1S 0.08420 0.05027 -0.03618 0.00863 0.00672 38 2S -0.04440 0.00979 -0.00970 -0.01493 -0.02441 39 2PX -0.20681 0.02684 -0.12435 0.06486 -0.04343 40 2PY -0.03840 0.17382 -0.05691 0.14632 0.10917 41 2PZ -0.23793 -0.05258 -0.15366 0.06188 0.01248 42 3S -1.80007 -1.51906 0.99874 -0.46348 -0.13805 43 3PX -1.18225 0.83104 -0.62257 -0.65225 -0.21327 44 3PY 0.20704 1.29313 -1.05329 0.57569 0.70458 45 3PZ -0.99185 -0.37622 -0.48197 0.46615 0.13398 46 4XX 0.01811 -0.01386 -0.00738 -0.00364 -0.00677 47 4YY -0.00221 0.02401 -0.01691 0.01722 0.00656 48 4ZZ -0.00065 -0.00100 0.01788 -0.01422 0.00161 49 4XY -0.00079 0.02001 -0.00206 -0.00036 -0.00301 50 4XZ 0.01935 0.00967 0.00623 -0.00062 0.00030 51 4YZ -0.00959 0.00128 0.00682 0.00140 0.01406 52 7 H 1S -0.03970 -0.08632 -0.02148 -0.03431 -0.00426 53 2S 0.28795 0.03358 0.04906 -0.75981 -0.62789 54 8 H 1S -0.03775 -0.03883 0.04132 -0.03261 -0.02923 55 2S -0.36848 -0.45426 -0.38680 0.29634 -0.12074 56 9 C 1S -0.09116 0.02298 0.04446 -0.00446 0.01300 57 2S 0.04221 -0.01175 0.02912 -0.02567 -0.05984 58 2PX -0.23269 -0.03831 -0.16943 0.06596 -0.11689 59 2PY 0.05580 0.04436 0.08616 0.01661 0.07794 60 2PZ -0.18042 0.12338 0.02316 -0.05741 0.17707 61 3S 1.95678 -0.63949 -1.38251 0.57816 -0.18889 62 3PX -1.15633 -0.66628 -1.28393 0.26501 -0.33973 63 3PY -0.17309 0.25218 1.19881 0.05333 -0.21973 64 3PZ -0.96713 0.49999 0.43095 -0.96099 0.63903 65 4XX -0.01858 -0.00062 0.00450 0.00569 -0.00151 66 4YY 0.00869 0.00733 0.00212 0.01435 0.00300 67 4ZZ -0.00749 -0.00244 0.00173 -0.01757 0.00051 68 4XY 0.00725 -0.02426 -0.00668 0.00063 -0.01022 69 4XZ -0.01536 -0.00807 -0.01515 0.01495 -0.01106 70 4YZ -0.00867 -0.00292 0.02563 -0.00224 0.00175 71 10 H 1S 0.04496 -0.00747 -0.06738 0.00917 -0.02229 72 2S 0.17986 -0.29992 0.22025 0.72137 -0.67878 73 11 H 1S 0.04899 -0.06788 -0.00415 0.04779 -0.01764 74 2S -0.03504 -0.10257 -0.16919 -0.11241 0.06454 75 12 C 1S 0.02390 -0.04486 -0.06223 -0.03348 0.02938 76 2S 0.00196 0.02739 0.07297 -0.00804 -0.05318 77 2PX 0.08404 -0.07081 -0.15459 0.12846 -0.12772 78 2PY 0.05140 0.06762 0.00850 -0.13302 0.26430 79 2PZ 0.00810 0.16814 0.28957 0.04622 -0.02077 80 3S -0.60145 1.14736 1.86333 1.73227 -2.26312 81 3PX 0.46477 -0.44227 -0.94911 1.04337 -1.14701 82 3PY 0.11715 -0.06466 0.02703 -1.72310 1.96907 83 3PZ -0.09045 0.88520 1.76041 0.40216 -0.55838 84 4XX 0.01053 -0.00058 0.00829 -0.00049 -0.00372 85 4YY 0.00724 -0.00491 0.00823 -0.00630 -0.01034 86 4ZZ -0.01049 -0.00076 -0.01146 -0.00216 -0.00560 87 4XY -0.00115 0.00221 -0.00957 0.00725 0.02573 88 4XZ -0.00433 0.00161 0.00294 -0.00687 0.01113 89 4YZ -0.01734 0.00148 -0.00634 0.00389 -0.00341 90 13 H 1S 0.01837 0.00022 -0.00650 0.01289 -0.01888 91 2S -0.02278 0.54862 1.20774 0.25029 -0.34687 92 14 C 1S -0.01558 0.01975 0.02642 0.04030 -0.04900 93 2S 0.02257 -0.06251 0.03457 -0.01386 -0.05545 94 2PX -0.04161 0.13173 0.02966 0.03821 0.05833 95 2PY 0.07220 -0.00540 0.01320 -0.05955 -0.00370 96 2PZ 0.10243 -0.06026 -0.13776 0.05137 -0.05770 97 3S 0.18908 -0.44350 -0.89005 -1.97637 2.49654 98 3PX -0.46653 0.55373 0.93440 0.73275 -1.00162 99 3PY 0.10701 -0.43867 -0.66292 -1.63358 2.08845 100 3PZ 0.28441 -0.49125 -0.82422 0.80913 -0.98912 101 4XX 0.00258 0.00405 0.01076 0.00030 0.00484 102 4YY -0.00108 0.00280 0.01311 0.01494 -0.01775 103 4ZZ -0.00531 -0.01872 -0.01647 -0.01370 0.00651 104 4XY 0.00723 -0.00297 -0.00992 -0.00132 -0.00019 105 4XZ -0.00686 0.00377 0.00309 0.01666 -0.02612 106 4YZ -0.00427 0.01056 0.01406 -0.00822 0.01556 107 15 H 1S -0.00244 -0.05461 -0.05236 -0.06756 0.05709 108 2S -0.43827 0.56948 0.93985 -0.56800 0.68525 109 16 H 1S -0.00706 0.00912 0.03470 -0.07585 0.13044 110 2S 0.48827 -0.65423 -0.89244 -0.22393 0.20111 41 42 43 44 45 V V V V V Eigenvalues -- 0.49147 0.49636 0.52748 0.53630 0.55807 1 1 C 1S 0.00932 -0.00717 0.00636 -0.00221 -0.01076 2 2S 0.10608 0.15667 -0.02328 -0.06128 0.09781 3 2PX 0.33329 0.23647 0.18888 -0.11274 0.23411 4 2PY 0.04108 0.04223 -0.19973 0.09213 0.16400 5 2PZ -0.16113 -0.01668 0.38143 0.06327 0.41352 6 3S 0.43824 0.26428 0.05095 -0.30234 -0.01710 7 3PX -0.49062 0.08939 -0.30911 -0.12341 -0.04992 8 3PY 0.04826 -0.07826 0.21981 -0.14186 -0.31076 9 3PZ 0.22608 -0.15012 -0.34385 -0.00458 -0.56585 10 4XX 0.03318 0.01752 0.02680 -0.02882 0.01575 11 4YY -0.02313 0.00288 0.00928 -0.01097 -0.01975 12 4ZZ 0.01034 -0.00153 -0.02939 0.01943 0.00405 13 4XY 0.00626 -0.00851 0.02379 -0.02885 -0.07205 14 4XZ -0.02414 -0.00024 0.02311 -0.01348 -0.00446 15 4YZ -0.01600 0.00725 -0.00823 -0.00437 0.02622 16 2 H 1S -0.07446 0.04183 -0.10629 0.07629 0.26927 17 2S -0.15453 0.16216 -0.00913 -0.09838 0.04040 18 3 H 1S -0.02747 0.00114 0.08995 -0.13578 -0.24040 19 2S 0.07133 0.05457 -0.09958 0.02427 0.10690 20 4 C 1S 0.01015 0.02109 -0.00890 0.00037 0.01923 21 2S -0.04411 0.11723 0.02489 -0.18104 0.01001 22 2PX -0.37594 -0.00771 0.11032 -0.10299 0.11039 23 2PY -0.28285 -0.07884 -0.08338 0.15608 0.05787 24 2PZ -0.03139 0.12680 0.34612 -0.27360 0.18746 25 3S 0.33204 -0.36579 -0.14122 0.80862 0.26407 26 3PX 1.02969 0.46669 -0.04699 -0.10388 0.17854 27 3PY 0.25822 0.42060 0.00373 -0.30671 -0.03539 28 3PZ -0.22294 -0.21649 -0.10291 0.39638 -0.13052 29 4XX 0.03290 0.03370 -0.02678 0.00456 -0.00150 30 4YY -0.04137 0.01379 -0.01264 0.00734 0.04871 31 4ZZ -0.01191 -0.00433 0.02097 -0.02527 -0.00669 32 4XY 0.00739 0.01335 -0.03285 0.03540 0.07634 33 4XZ -0.01022 -0.03728 -0.02356 0.03226 -0.01234 34 4YZ -0.01956 -0.00655 -0.00853 -0.00668 -0.02609 35 5 H 1S -0.09778 0.02923 0.09036 -0.14664 -0.21633 36 2S -0.37601 0.04785 0.00286 -0.00685 -0.00718 37 6 C 1S -0.00100 -0.00085 0.00845 -0.00026 -0.00484 38 2S 0.01953 0.00823 -0.07351 0.14301 0.14952 39 2PX -0.05687 -0.27599 0.25575 0.16947 -0.23144 40 2PY 0.11573 0.00970 0.11011 -0.32327 -0.46046 41 2PZ 0.11611 0.02692 0.20379 0.11431 0.17167 42 3S -0.49373 -0.06434 0.43179 -0.36537 -0.34699 43 3PX -0.33844 0.30642 -0.35122 -0.29967 0.22464 44 3PY -0.05771 0.18232 -0.14232 0.67289 0.74291 45 3PZ -0.12816 0.02967 -0.34535 -0.25176 -0.38194 46 4XX 0.00326 0.02475 0.05489 -0.00556 -0.01238 47 4YY -0.02935 0.00872 -0.01783 0.02874 0.05422 48 4ZZ 0.01355 -0.03018 -0.02497 -0.00337 -0.02633 49 4XY -0.06499 -0.03975 -0.00219 0.00224 -0.00834 50 4XZ 0.00811 -0.02703 0.03984 0.00585 0.02121 51 4YZ 0.02588 0.02803 -0.00350 -0.00095 0.02512 52 7 H 1S 0.16789 0.22026 -0.02460 -0.00572 0.02220 53 2S -0.17971 -0.25717 0.02966 -0.00626 -0.01034 54 8 H 1S -0.03262 -0.17143 -0.14059 -0.06998 -0.20357 55 2S 0.11045 -0.02086 -0.06780 -0.04903 -0.03263 56 9 C 1S 0.00992 -0.00776 0.00877 0.00252 0.00624 57 2S -0.08377 0.08960 -0.05387 -0.19489 -0.04309 58 2PX -0.10779 -0.05082 -0.47852 -0.06565 0.06832 59 2PY 0.22511 -0.12970 0.10909 0.35952 0.01506 60 2PZ -0.09965 0.18526 -0.08519 0.31666 -0.11423 61 3S 0.33663 -0.76343 0.15784 0.54014 0.29825 62 3PX 0.01169 -0.01584 0.64743 0.03414 -0.16741 63 3PY 0.01564 0.16902 -0.03027 -0.78396 0.03553 64 3PZ -0.09484 -0.05707 0.18757 -0.47139 -0.03991 65 4XX 0.01581 -0.04489 0.01874 0.00161 -0.00019 66 4YY 0.03535 -0.02031 -0.02251 0.01646 0.00032 67 4ZZ -0.04335 0.05142 0.00965 -0.04125 0.00503 68 4XY 0.02710 0.04111 -0.01261 0.01927 -0.02542 69 4XZ 0.01485 -0.00994 0.04388 0.04062 -0.01297 70 4YZ 0.02447 -0.04442 -0.00178 -0.01899 0.00926 71 10 H 1S -0.13817 0.30287 -0.00669 -0.03501 0.06913 72 2S 0.25055 -0.10424 -0.00803 -0.08254 0.14463 73 11 H 1S 0.18353 -0.05883 -0.08525 0.14123 -0.07796 74 2S -0.23471 0.03918 -0.02581 0.05241 -0.02754 75 12 C 1S -0.02347 0.02276 -0.01681 -0.00750 -0.01733 76 2S -0.22680 -0.00803 -0.05974 0.11866 0.00074 77 2PX 0.20687 0.35146 -0.09071 0.06939 -0.04824 78 2PY 0.20863 -0.20768 -0.13661 -0.15835 0.18783 79 2PZ 0.10135 0.03556 -0.07889 -0.15235 0.09259 80 3S 0.66020 0.11373 0.05629 -0.58310 0.36530 81 3PX 0.10864 -0.77431 -0.08265 -0.03158 0.36554 82 3PY -0.59386 0.91299 0.03687 0.33495 -0.66100 83 3PZ 0.07349 -0.07353 -0.02217 0.10416 0.01819 84 4XX 0.00500 0.00529 -0.03447 -0.04051 0.01343 85 4YY -0.05100 0.02929 -0.00154 -0.00693 -0.00957 86 4ZZ -0.02016 -0.03077 -0.00858 0.03751 0.00082 87 4XY 0.03509 -0.03394 0.03926 0.04089 -0.00456 88 4XZ 0.01425 0.03171 0.02148 0.01756 -0.00215 89 4YZ 0.00699 -0.02715 -0.01114 -0.04642 0.01875 90 13 H 1S -0.01687 -0.08978 0.03753 0.25487 -0.08255 91 2S 0.02836 -0.06160 -0.04594 -0.10406 0.05790 92 14 C 1S 0.00521 0.00045 0.00777 0.00800 0.00125 93 2S -0.16987 0.16558 -0.06442 -0.00722 -0.08526 94 2PX 0.25924 -0.13145 -0.19223 0.24406 0.06364 95 2PY -0.09014 0.40688 -0.22249 0.13379 -0.12223 96 2PZ 0.11322 -0.11666 -0.23839 -0.16382 0.14014 97 3S -0.30088 0.48248 0.09775 0.33471 -0.46737 98 3PX -0.12241 0.13649 0.25236 -0.35774 0.07916 99 3PY -0.21175 -0.35760 0.13540 -0.17698 -0.11173 100 3PZ 0.08162 0.04373 0.32045 0.36254 -0.06108 101 4XX -0.00898 -0.00785 0.01653 0.03600 -0.01222 102 4YY 0.00973 0.03675 -0.00358 0.01626 -0.00863 103 4ZZ -0.02499 -0.00894 -0.01293 -0.03810 0.00201 104 4XY 0.00929 -0.00216 -0.02855 -0.04926 0.02024 105 4XZ -0.00872 0.01598 0.00802 -0.00790 -0.00175 106 4YZ 0.01747 -0.01765 0.02242 0.03205 -0.00091 107 15 H 1S -0.08427 -0.03679 -0.12598 -0.26647 0.04685 108 2S -0.12721 0.01489 -0.00538 -0.07830 -0.04068 109 16 H 1S 0.01883 -0.03791 0.09621 0.23872 -0.08371 110 2S -0.07153 0.02706 -0.10742 -0.06908 -0.02316 46 47 48 49 50 V V V V V Eigenvalues -- 0.58053 0.61914 0.63035 0.64234 0.66512 1 1 C 1S -0.00746 -0.00514 -0.00023 0.02911 0.01893 2 2S 0.21579 0.36552 -0.03464 0.20925 0.10124 3 2PX -0.04782 0.31496 -0.18103 -0.24605 0.10340 4 2PY 0.19956 -0.10083 0.16172 -0.02573 -0.15152 5 2PZ -0.45267 -0.01886 -0.22919 -0.07463 0.56770 6 3S 0.14391 0.17767 -0.06601 -0.73774 -0.54477 7 3PX 0.35533 0.10253 0.24415 0.31164 -0.14262 8 3PY -0.25381 0.35105 -0.36421 0.17471 0.16508 9 3PZ 0.29038 -0.15893 0.20158 -0.01583 -0.77789 10 4XX 0.00232 0.00420 0.00361 0.03513 0.02047 11 4YY 0.01804 0.06260 -0.00709 0.05947 0.02333 12 4ZZ 0.01195 -0.00863 0.00047 -0.01629 0.00156 13 4XY -0.00939 0.02538 -0.01493 0.00779 0.01211 14 4XZ -0.02097 -0.00804 0.00275 -0.03743 -0.02317 15 4YZ 0.00834 0.00679 0.00195 0.01757 0.02234 16 2 H 1S 0.10107 -0.01507 0.08964 0.18568 0.12658 17 2S 0.11421 0.02769 0.16080 0.04136 0.12067 18 3 H 1S 0.00420 0.25795 -0.08983 0.22301 0.12079 19 2S 0.02469 0.13610 -0.09528 0.17237 0.05439 20 4 C 1S 0.03165 0.06913 -0.01689 -0.02193 -0.02140 21 2S 0.16118 0.16680 -0.05693 0.46125 0.14721 22 2PX -0.10589 -0.12606 0.07709 -0.01717 -0.19844 23 2PY 0.06638 -0.17993 0.19835 -0.01645 0.11891 24 2PZ -0.10864 -0.08137 0.18318 -0.14264 -0.35798 25 3S -0.36016 -0.55074 0.22245 -0.64034 -0.06527 26 3PX 0.44385 0.74444 -0.09502 -0.23679 -0.04615 27 3PY 0.29049 0.57637 -0.16221 -0.21141 -0.07750 28 3PZ -0.03190 -0.02829 -0.16969 0.39789 0.54170 29 4XX 0.04566 0.05153 -0.00570 -0.01105 -0.04309 30 4YY 0.05180 0.07918 -0.01856 0.07941 0.01937 31 4ZZ -0.03375 -0.03091 -0.00685 -0.00244 0.02836 32 4XY 0.01476 0.01463 -0.00936 -0.03379 -0.01371 33 4XZ -0.01643 -0.06236 0.01617 -0.00221 -0.01097 34 4YZ 0.00900 0.04706 -0.01990 0.00935 0.00834 35 5 H 1S 0.10473 0.46496 -0.10893 0.10362 0.01224 36 2S 0.11423 0.00499 -0.08242 -0.01599 0.05826 37 6 C 1S 0.01486 -0.02360 0.02497 0.01062 0.02105 38 2S -0.02359 0.27581 -0.12362 -0.08965 -0.18154 39 2PX -0.35964 0.06750 -0.10583 -0.08999 -0.39577 40 2PY -0.24963 -0.49009 0.10758 -0.07747 0.14411 41 2PZ -0.09193 0.03914 0.04098 0.13251 -0.27122 42 3S -0.14978 -0.64354 0.51680 0.98862 0.34013 43 3PX 0.39028 -0.40531 0.32878 0.40185 0.91691 44 3PY 0.44884 0.93178 -0.02763 -0.18227 -0.38722 45 3PZ 0.19610 0.09068 -0.20573 -0.23299 0.55598 46 4XX 0.01368 -0.00915 0.03915 0.06951 -0.00169 47 4YY 0.00023 -0.00873 0.01678 -0.02001 -0.02837 48 4ZZ -0.01137 0.02642 -0.02657 -0.02561 0.02576 49 4XY -0.00262 0.00130 -0.01183 0.03378 0.01734 50 4XZ 0.02322 0.00591 0.03942 0.05321 -0.01166 51 4YZ 0.00913 -0.02961 0.01019 -0.00729 -0.00970 52 7 H 1S 0.03729 -0.22553 0.02784 -0.07589 0.02481 53 2S 0.01905 -0.29480 0.03506 0.30299 0.25608 54 8 H 1S -0.02620 0.08564 -0.09320 -0.03630 0.26576 55 2S 0.11839 -0.04387 -0.02607 -0.05152 0.15556 56 9 C 1S -0.01784 0.00661 -0.02602 -0.00388 -0.02603 57 2S 0.06049 0.03050 0.23551 0.10215 0.14419 58 2PX -0.32113 0.22179 -0.06402 -0.53161 0.00480 59 2PY 0.10722 -0.12903 -0.21664 -0.04935 -0.09429 60 2PZ 0.01842 -0.07965 -0.52929 -0.22324 -0.20056 61 3S 0.03412 0.19795 -0.41819 -0.13550 -0.76983 62 3PX 0.45219 -0.28176 0.16468 1.14247 0.19086 63 3PY -0.13941 0.09295 0.31419 0.21298 0.26951 64 3PZ -0.22327 -0.16657 1.28743 0.63369 0.61439 65 4XX -0.02569 0.03504 -0.00391 0.00876 -0.04710 66 4YY 0.01844 0.00628 0.01248 -0.03374 0.04340 67 4ZZ 0.00546 -0.01989 -0.00610 0.03947 -0.02521 68 4XY -0.00012 -0.00933 -0.00773 -0.02607 0.03368 69 4XZ -0.02271 0.00971 0.03389 0.00827 -0.02485 70 4YZ -0.00572 0.00495 0.01397 0.00598 0.00039 71 10 H 1S 0.04372 -0.03552 -0.22335 0.00910 -0.17145 72 2S 0.03832 0.19949 -0.37303 -0.17360 -0.20875 73 11 H 1S -0.04755 0.02244 -0.02198 -0.21929 0.06453 74 2S -0.12180 -0.03261 -0.13132 -0.14303 -0.30023 75 12 C 1S -0.02119 0.01934 0.04281 -0.00973 0.02730 76 2S -0.16209 0.30659 0.09148 -0.02831 -0.27996 77 2PX -0.19177 0.02710 0.48522 -0.04939 0.14517 78 2PY -0.11616 0.04325 0.14872 0.00223 0.00805 79 2PZ -0.11348 -0.01916 0.02582 0.04108 -0.21420 80 3S 0.35000 -0.58403 -0.13089 0.01324 0.40928 81 3PX 0.44474 -0.12745 -0.98112 0.07218 -0.29414 82 3PY -0.28888 -0.15069 0.02109 -0.13385 0.13131 83 3PZ 0.06416 0.13762 -0.13839 -0.25300 0.25447 84 4XX -0.01580 -0.01382 0.01001 0.01491 0.01922 85 4YY 0.00640 0.02538 0.00292 -0.03560 -0.00577 86 4ZZ -0.04380 0.06458 0.05715 0.00659 -0.01875 87 4XY 0.04233 -0.02510 -0.05026 -0.01058 -0.01693 88 4XZ 0.00692 -0.05263 -0.04580 0.05069 -0.01245 89 4YZ 0.00848 -0.01807 -0.01591 0.00570 -0.00369 90 13 H 1S -0.11954 0.28962 0.33107 -0.09670 0.06408 91 2S -0.01426 0.08780 -0.03002 -0.05955 0.04779 92 14 C 1S 0.00177 0.00624 0.00416 0.00213 -0.02427 93 2S -0.20222 0.24474 0.23902 -0.08765 -0.19052 94 2PX -0.36899 -0.01715 -0.13740 0.43950 -0.06163 95 2PY -0.40959 0.00631 -0.04764 0.28970 0.01899 96 2PZ -0.22354 -0.05996 -0.22893 0.27407 -0.16959 97 3S -0.08876 -0.37844 -0.04543 0.08420 0.53608 98 3PX 0.48758 -0.04281 0.04285 -0.43142 -0.01459 99 3PY 0.10694 0.19311 0.40729 -0.42465 -0.04747 100 3PZ 0.39522 0.05332 0.35864 -0.25142 0.32990 101 4XX 0.00653 0.01946 -0.00456 -0.02458 -0.01270 102 4YY -0.02724 0.00465 0.02537 0.01189 -0.02207 103 4ZZ -0.01950 0.02741 0.02454 -0.00137 -0.03313 104 4XY 0.00146 -0.02749 -0.02054 0.00406 0.03313 105 4XZ 0.02528 -0.02959 -0.03605 0.00749 0.02198 106 4YZ 0.00299 0.00254 0.01747 0.01591 0.01985 107 15 H 1S -0.08823 0.06501 0.00422 -0.02561 -0.20935 108 2S -0.11586 0.07830 -0.03074 -0.03514 -0.20152 109 16 H 1S -0.07155 0.18434 0.22531 -0.04854 -0.09472 110 2S -0.05787 0.06568 0.17065 -0.05518 0.09108 51 52 53 54 55 V V V V V Eigenvalues -- 0.68013 0.69391 0.70684 0.72678 0.76248 1 1 C 1S -0.00902 -0.03479 -0.08125 0.01325 0.01446 2 2S -0.10552 0.05050 -0.37099 0.20654 -0.25004 3 2PX 0.02700 0.28249 0.38230 0.10728 -0.22764 4 2PY 0.00095 0.16492 -0.01354 0.10458 -0.17824 5 2PZ -0.04899 -0.20131 -0.02162 0.11837 -0.00558 6 3S 0.26551 0.78280 1.06917 -0.19514 0.31381 7 3PX -0.11476 0.02725 -0.55764 -0.13669 0.32528 8 3PY 0.02058 -0.31148 0.11621 -0.22899 0.30260 9 3PZ -0.12548 0.15685 -0.07090 -0.42916 0.00745 10 4XX -0.02537 -0.02174 -0.11185 0.02167 0.02572 11 4YY -0.00862 -0.02468 -0.08519 0.03789 -0.03134 12 4ZZ 0.00285 0.01549 0.03586 -0.01007 -0.00963 13 4XY -0.01686 -0.01616 -0.02068 0.00494 -0.01732 14 4XZ 0.00272 0.03805 0.10371 -0.02829 -0.02068 15 4YZ -0.02789 -0.00007 -0.04296 -0.01003 -0.00220 16 2 H 1S -0.06580 -0.07986 -0.49995 0.15998 0.02153 17 2S -0.04007 0.05612 -0.14074 0.18729 -0.15052 18 3 H 1S -0.05900 -0.15033 -0.38913 0.06310 0.01685 19 2S -0.01817 -0.15003 -0.09640 -0.20091 0.28208 20 4 C 1S 0.00245 0.02723 0.04199 -0.00090 -0.01774 21 2S -0.09884 -0.06586 -0.24991 0.13795 -0.40962 22 2PX -0.10032 0.25065 0.30588 -0.29784 -0.20247 23 2PY -0.02201 0.02266 0.12053 0.39756 -0.46977 24 2PZ -0.37567 0.21939 -0.48588 -0.26805 0.06776 25 3S 0.10107 -0.19994 0.02639 -0.52780 1.01424 26 3PX 0.38229 0.34419 -0.18638 0.54776 0.43035 27 3PY -0.00588 0.35607 -0.08248 -0.62926 0.91029 28 3PZ 0.76066 -0.61270 0.65989 0.62202 -0.00864 29 4XX 0.01696 0.04085 0.04340 0.02268 -0.08571 30 4YY -0.00361 -0.04341 0.00261 -0.03266 0.02739 31 4ZZ -0.01842 0.01023 -0.01877 0.00524 -0.02122 32 4XY -0.00542 0.03150 -0.00045 -0.02652 0.00693 33 4XZ 0.01298 -0.03067 -0.05865 -0.00746 0.05333 34 4YZ -0.02770 -0.01231 -0.01323 -0.02966 -0.01860 35 5 H 1S -0.04262 -0.05259 0.15640 -0.01302 -0.11959 36 2S 0.05493 0.06500 0.02978 -0.05261 0.09548 37 6 C 1S -0.01436 0.01107 0.00372 0.01354 -0.03393 38 2S 0.08113 0.01653 -0.10348 -0.03364 0.02094 39 2PX 0.30475 -0.05516 -0.21025 0.20585 -0.21041 40 2PY -0.08316 0.04144 -0.07227 0.21982 -0.18701 41 2PZ 0.38126 -0.07691 -0.02942 0.32529 -0.02666 42 3S -0.11052 -0.37745 0.67512 -0.04790 -0.45885 43 3PX -0.70148 0.09582 0.47971 -0.64864 0.40111 44 3PY 0.39666 0.11430 0.04986 -0.43622 0.89713 45 3PZ -1.17319 0.22935 0.07602 -1.11240 -0.30457 46 4XX 0.00787 -0.03868 0.03185 -0.01076 0.02995 47 4YY 0.00518 0.01759 -0.01193 0.03024 -0.06337 48 4ZZ -0.01173 0.02901 -0.01617 -0.00981 -0.00817 49 4XY -0.01981 -0.01122 0.00675 -0.01353 -0.00445 50 4XZ 0.02483 0.03333 0.02146 0.01324 0.00984 51 4YZ 0.00284 0.00614 0.00768 0.02420 -0.00473 52 7 H 1S -0.13444 -0.00165 -0.04629 0.10445 -0.31522 53 2S -0.14166 -0.01640 -0.00271 0.15664 -0.10660 54 8 H 1S -0.15814 0.09633 -0.00917 -0.02085 -0.27674 55 2S -0.45563 0.12491 0.02165 -0.28609 -0.33161 56 9 C 1S 0.00992 -0.02452 -0.00972 0.00456 -0.02770 57 2S -0.07384 0.15747 0.10138 -0.01335 0.01523 58 2PX 0.21026 0.12058 -0.27855 0.18572 0.28921 59 2PY -0.09930 0.02370 -0.09210 0.03833 -0.06850 60 2PZ -0.10944 -0.33607 -0.05411 -0.19052 -0.02955 61 3S 0.43339 -0.25073 -0.33955 0.12827 -0.58788 62 3PX -0.72521 -0.46088 0.73138 -0.99526 -0.73353 63 3PY 0.27981 -0.16055 0.28734 0.15428 0.44217 64 3PZ 0.75420 0.58664 0.32372 0.67312 0.71254 65 4XX 0.05750 -0.00334 -0.00202 0.02761 -0.00897 66 4YY -0.07144 0.00659 -0.00726 -0.02492 -0.02802 67 4ZZ 0.02922 -0.00659 0.01093 0.00572 -0.00092 68 4XY 0.01421 0.00772 -0.00856 0.03149 0.00651 69 4XZ 0.03077 -0.00022 -0.00456 0.02470 0.05206 70 4YZ 0.01736 0.01509 0.00077 0.03068 -0.02279 71 10 H 1S -0.05584 -0.13613 -0.04681 -0.04274 -0.17757 72 2S -0.42349 -0.24577 -0.02926 -0.27561 -0.29640 73 11 H 1S -0.17530 -0.08147 -0.12349 -0.04912 -0.35859 74 2S 0.05890 0.03901 -0.19877 0.00446 -0.11835 75 12 C 1S 0.04028 0.03932 -0.01848 -0.02018 -0.02285 76 2S -0.31680 -0.20895 0.08636 0.05464 -0.40948 77 2PX -0.05862 -0.45253 0.13452 -0.11230 0.27145 78 2PY 0.29145 -0.31357 -0.07499 -0.49264 -0.42315 79 2PZ -0.01772 -0.42869 0.06631 -0.01572 -0.23385 80 3S 0.45096 0.28254 -0.01169 0.55190 1.12727 81 3PX -0.62343 0.50054 -0.21491 -0.15985 -0.70407 82 3PY 0.40818 0.86011 -0.14103 1.13653 0.90294 83 3PZ -0.10543 0.54511 -0.11643 0.18575 0.47995 84 4XX -0.02772 0.01254 0.00538 0.02641 0.00065 85 4YY 0.06276 0.01005 -0.02407 -0.00862 -0.05360 86 4ZZ -0.03446 -0.01269 0.00944 -0.04382 -0.03501 87 4XY -0.05728 -0.03945 0.00619 0.00816 0.02234 88 4XZ 0.02191 -0.02667 0.01075 -0.02071 -0.00915 89 4YZ -0.00294 -0.02398 0.02444 0.03773 0.07621 90 13 H 1S -0.04296 0.16181 -0.08452 -0.15049 -0.18913 91 2S -0.03723 -0.06391 0.04399 -0.02819 0.08620 92 14 C 1S -0.06745 -0.02840 0.02663 0.04473 0.02643 93 2S -0.21042 -0.05893 0.07169 0.27103 -0.17104 94 2PX -0.34863 0.19934 0.09556 -0.03115 0.18180 95 2PY 0.28436 0.37178 -0.09835 -0.13208 -0.18569 96 2PZ -0.14253 0.02773 0.09580 0.10531 -0.00576 97 3S 1.35894 0.54268 -0.37042 -0.31888 0.29242 98 3PX 0.47992 -0.52043 -0.01631 -0.05178 -0.29597 99 3PY -0.09280 -0.46900 0.10416 0.27052 0.30293 100 3PZ -0.03538 -0.11238 -0.11772 -0.45090 -0.05773 101 4XX -0.01214 0.01478 -0.01647 0.00735 -0.01885 102 4YY -0.06544 -0.04325 0.02887 0.03472 0.01804 103 4ZZ -0.04199 -0.01876 0.03051 0.05494 0.00938 104 4XY 0.08650 0.02542 -0.02839 -0.05408 -0.01988 105 4XZ 0.05538 0.01421 -0.00991 -0.02412 0.01261 106 4YZ 0.03129 0.02247 -0.02156 -0.07749 -0.04736 107 15 H 1S -0.26372 -0.16967 0.16088 0.38939 0.12267 108 2S -0.02280 -0.11317 0.04083 0.14479 -0.10204 109 16 H 1S -0.40287 -0.07034 0.09333 0.18025 0.07209 110 2S -0.17861 0.01565 0.02891 0.04017 0.22370 56 57 58 59 60 V V V V V Eigenvalues -- 0.84179 0.85552 0.86412 0.87219 0.89829 1 1 C 1S 0.00461 0.01061 -0.00722 -0.00573 -0.00384 2 2S 0.02225 -0.12048 0.17329 0.15251 0.22745 3 2PX 0.09898 0.18377 0.04711 0.09027 -0.00109 4 2PY -0.08823 -0.52372 -0.13606 -0.82339 0.07117 5 2PZ -0.08396 -0.15092 -0.09898 -0.28948 0.01406 6 3S 0.41295 0.76986 -0.46283 -0.82478 -0.98037 7 3PX -0.16056 -0.14764 -0.23552 -0.47420 -0.25477 8 3PY 0.51359 1.48222 0.52362 2.06992 -0.13890 9 3PZ 0.10082 0.35579 0.30182 0.80608 0.14730 10 4XX 0.02383 0.00469 0.00290 0.00606 -0.01790 11 4YY 0.00982 -0.01453 0.00861 -0.02130 0.02363 12 4ZZ -0.02690 -0.00278 0.00708 0.02453 0.01638 13 4XY -0.00367 -0.03091 -0.01623 -0.09186 0.00812 14 4XZ -0.00210 -0.02725 0.00046 -0.02382 0.00826 15 4YZ 0.00874 0.03950 -0.00143 0.02133 -0.00093 16 2 H 1S 0.09960 0.30724 0.01316 0.29147 -0.09548 17 2S -0.41010 -1.10796 -0.35687 -1.47358 0.14256 18 3 H 1S -0.05198 -0.12593 -0.09935 -0.35216 0.03975 19 2S 0.16635 0.79804 0.38012 1.53887 -0.01950 20 4 C 1S 0.00885 0.00483 0.01387 0.00228 0.01464 21 2S 0.15900 -0.07049 0.17060 0.35639 0.10740 22 2PX -0.07365 -0.16002 0.10337 0.22800 0.14423 23 2PY 0.27790 0.21486 0.13974 0.10548 -0.01559 24 2PZ 0.05343 0.02151 0.02982 -0.05858 -0.06133 25 3S -0.85497 0.00195 -0.53336 -0.74670 -0.08699 26 3PX 0.45609 0.82772 -0.44504 -0.95492 -0.87296 27 3PY -1.29121 -0.99639 -0.81878 -1.03292 -0.16509 28 3PZ -0.28321 -0.69215 0.01399 0.25620 0.25295 29 4XX -0.00193 -0.00060 0.01787 0.02883 0.04114 30 4YY 0.01594 -0.01725 0.02198 0.03135 0.01269 31 4ZZ -0.01273 0.00108 -0.01021 0.00025 -0.00947 32 4XY -0.00879 0.06072 -0.00046 0.06384 -0.00726 33 4XZ -0.04110 0.01630 -0.01847 0.01572 -0.01111 34 4YZ -0.04566 -0.03758 0.00229 -0.01990 0.01325 35 5 H 1S 0.04316 -0.10617 0.05762 -0.13996 0.04538 36 2S -0.63371 -0.58616 -0.16221 0.37347 0.21042 37 6 C 1S -0.00335 0.00398 -0.00572 0.01356 -0.00642 38 2S 0.12517 -0.16551 0.15615 -0.18326 0.32575 39 2PX 0.31218 0.31553 -0.02991 -0.13993 -0.05419 40 2PY 0.08181 -0.16833 0.17831 0.11725 0.20473 41 2PZ -0.28024 -0.67607 0.20935 0.42056 -0.00605 42 3S -0.01314 1.02750 -0.12944 0.82345 -0.52623 43 3PX -1.36122 -0.76410 -0.23446 0.28350 0.17617 44 3PY -0.87189 0.57381 -0.90996 -0.76477 -0.66037 45 3PZ 0.47585 1.66513 -0.57120 -1.08898 -0.13108 46 4XX 0.02417 0.01811 -0.01601 -0.00594 0.03630 47 4YY 0.04686 0.02390 0.01637 0.01738 0.01600 48 4ZZ -0.04454 -0.04468 0.01295 -0.01953 -0.00265 49 4XY -0.00068 -0.01505 0.05658 0.04977 0.03983 50 4XZ 0.01749 0.02100 -0.01015 -0.04910 -0.00106 51 4YZ 0.06314 0.03516 0.00739 -0.00638 0.01285 52 7 H 1S 0.13457 0.18902 -0.10734 -0.00746 -0.09632 53 2S -0.42227 -1.23921 0.61883 0.54401 0.53772 54 8 H 1S -0.32733 -0.24723 0.05325 0.18340 -0.05044 55 2S 0.85195 1.01848 -0.13819 -0.66795 0.29328 56 9 C 1S -0.00505 -0.00596 0.01190 -0.00118 0.00609 57 2S 0.08045 0.03669 -0.17716 0.02185 0.10753 58 2PX -0.07609 -0.09684 0.06310 0.16106 0.22018 59 2PY -0.62545 0.34843 -0.06994 -0.07782 0.54047 60 2PZ 0.36403 -0.18053 0.06760 -0.04013 -0.25018 61 3S -0.40375 0.13890 0.99980 -0.22376 -0.71516 62 3PX -0.33608 0.76988 -0.27073 -0.68726 -0.66191 63 3PY 2.06467 -0.95033 0.30708 0.21126 -0.67072 64 3PZ -1.14085 0.28352 -0.47379 0.16037 0.33248 65 4XX 0.01081 0.02287 -0.00630 -0.06020 -0.00737 66 4YY 0.02067 -0.05871 0.00684 0.02856 -0.07649 67 4ZZ -0.02559 0.03955 -0.00429 0.01526 0.09707 68 4XY 0.00666 -0.00986 -0.05442 -0.02317 -0.01614 69 4XZ 0.05443 -0.02815 -0.01376 0.01105 -0.01026 70 4YZ 0.01344 -0.00178 -0.00960 -0.02418 -0.06696 71 10 H 1S -0.25256 0.05498 0.07757 0.14273 0.40463 72 2S 1.22491 -0.48388 0.07409 -0.14738 -0.85008 73 11 H 1S 0.10538 -0.29975 0.04060 0.10889 -0.31306 74 2S -0.99271 0.63964 -0.11327 0.00444 1.09729 75 12 C 1S -0.02633 0.00502 -0.00737 0.00193 -0.01812 76 2S 0.10122 0.08488 0.28098 -0.14365 0.40334 77 2PX 0.17955 -0.05857 -0.02263 0.01882 0.26291 78 2PY 0.10057 0.05861 0.16514 -0.10720 0.28391 79 2PZ -0.58690 0.18198 -0.11977 0.00258 -0.58987 80 3S 0.26166 -0.49553 -0.46279 0.49163 -0.50298 81 3PX -0.72989 0.13385 0.66151 -0.05153 -0.60014 82 3PY -0.74897 0.00378 -0.67543 0.24389 -0.63381 83 3PZ 2.15436 -0.95523 -0.14533 0.35688 1.75633 84 4XX 0.01113 -0.04209 0.07271 0.02280 0.03291 85 4YY -0.00673 0.05413 0.02440 -0.05265 0.07117 86 4ZZ 0.01728 -0.01892 -0.04780 0.02501 -0.02440 87 4XY 0.01618 -0.02115 -0.04321 0.01917 -0.02121 88 4XZ -0.00977 0.01031 -0.00068 -0.02052 0.04424 89 4YZ 0.02610 0.02357 0.06662 -0.03703 0.02481 90 13 H 1S -0.17865 -0.03287 -0.27022 0.16523 -0.38992 91 2S 1.38403 -0.33658 0.52388 -0.15107 1.69599 92 14 C 1S -0.01096 0.00512 -0.00238 0.00063 0.01225 93 2S 0.01223 0.04551 0.01749 -0.12301 -0.09507 94 2PX 0.00699 0.00103 0.54680 -0.09591 -0.19301 95 2PY -0.11291 0.13394 -0.09332 -0.10929 0.02976 96 2PZ 0.28786 -0.17202 -0.81805 0.20361 0.22808 97 3S -0.85185 0.31309 -0.48827 0.07252 -0.33576 98 3PX 0.47618 -0.04857 -1.27685 0.11868 0.75589 99 3PY -0.08626 -0.05147 0.00267 0.12333 -0.29200 100 3PZ -0.89077 0.44192 2.12558 -0.45764 -0.77782 101 4XX -0.00448 -0.00630 -0.04372 0.01657 0.00910 102 4YY -0.00282 -0.02352 -0.00603 0.01330 -0.03021 103 4ZZ 0.00249 0.03650 0.04462 -0.04904 -0.00403 104 4XY 0.02931 -0.00910 0.06432 -0.01512 0.00172 105 4XZ 0.03410 -0.00082 0.02122 -0.01619 -0.02981 106 4YZ 0.00293 -0.02594 -0.07234 0.03777 0.01428 107 15 H 1S -0.17958 0.20140 0.29409 -0.19161 -0.08008 108 2S 0.65922 -0.45153 -1.60846 0.49177 0.49663 109 16 H 1S -0.03086 -0.06662 -0.36580 0.18300 0.26831 110 2S -0.27472 0.14155 1.69914 -0.35605 -0.81358 61 62 63 64 65 V V V V V Eigenvalues -- 0.90785 0.93344 0.94102 0.94858 0.98074 1 1 C 1S 0.00925 -0.00510 0.00339 0.02058 -0.01279 2 2S 0.12884 0.28477 0.38011 -0.50076 0.75150 3 2PX 0.12060 0.07926 0.01818 0.35982 -0.45917 4 2PY 0.27079 0.08925 -0.00547 0.11823 -0.11893 5 2PZ -0.00137 -0.00024 0.04683 -0.15061 0.19101 6 3S -0.99842 -0.66087 -0.79329 0.40828 -1.26613 7 3PX -0.54244 -0.28673 -0.13311 -0.80581 1.02345 8 3PY -1.06362 0.01629 -0.46559 -0.38492 0.01854 9 3PZ -0.05204 0.13706 -0.16647 0.37839 -0.49336 10 4XX -0.03169 0.00039 0.04718 -0.09610 0.10139 11 4YY 0.04423 0.02740 -0.02043 0.06865 -0.06242 12 4ZZ -0.01686 0.00042 0.02868 -0.05531 0.07901 13 4XY -0.02403 0.01068 -0.05571 -0.01801 0.02514 14 4XZ 0.01328 0.00845 -0.02234 -0.00572 -0.00036 15 4YZ 0.02593 0.00754 0.02638 0.04197 -0.06277 16 2 H 1S 0.02932 -0.04447 0.09297 0.36421 -0.47397 17 2S 0.31881 0.01412 0.11755 -0.67098 1.28605 18 3 H 1S 0.20898 -0.00961 -0.15578 0.43257 -0.40279 19 2S -0.72208 0.01327 0.11978 -0.91797 0.95875 20 4 C 1S -0.00753 0.02466 -0.01584 -0.01381 -0.01381 21 2S 0.56545 0.16212 0.21424 -0.05034 0.26433 22 2PX 0.47505 0.09233 0.12358 0.29313 -0.07950 23 2PY -0.41853 0.22633 -0.37036 -0.11570 -0.24293 24 2PZ -0.38977 0.04162 -0.21349 -0.06561 -0.03709 25 3S -0.82989 -0.38422 -0.09249 0.40573 -0.65108 26 3PX -1.47639 -0.44406 -0.28399 -0.92330 0.47715 27 3PY 1.12851 -0.97797 1.30842 0.26080 0.91239 28 3PZ 1.13792 -0.12930 0.52687 0.34557 0.04812 29 4XX 0.07917 0.02626 0.01940 0.04883 0.01159 30 4YY 0.00015 0.02775 -0.03387 -0.06283 -0.03280 31 4ZZ 0.03089 -0.01520 0.03146 0.01678 0.02782 32 4XY 0.04798 -0.02379 0.07448 0.02120 0.01918 33 4XZ -0.02356 -0.05205 0.01965 0.01769 0.02784 34 4YZ -0.06422 0.01214 -0.06990 -0.00555 -0.02539 35 5 H 1S -0.36183 0.17128 -0.47728 -0.19345 -0.19522 36 2S 1.86520 -0.48613 1.38920 0.69799 0.63459 37 6 C 1S 0.00342 0.00034 0.00092 0.02183 0.01464 38 2S 0.12689 0.33830 0.36833 -0.65700 -0.41998 39 2PX 0.26001 -0.00527 -0.16147 0.08875 0.15519 40 2PY 0.03975 0.27736 0.28455 -0.25006 -0.28868 41 2PZ -0.26779 -0.08729 -0.00691 0.21807 -0.03465 42 3S -0.72785 -0.36697 -1.35505 1.52095 0.72059 43 3PX -0.33040 -0.44564 0.57088 0.05764 -0.05971 44 3PY -0.30604 -0.94607 -0.12724 0.37140 0.89079 45 3PZ 0.08295 0.18338 0.14042 -0.45393 0.07731 46 4XX 0.01618 0.05048 -0.01974 -0.07324 -0.03607 47 4YY 0.04003 0.01758 0.01867 -0.04281 -0.01369 48 4ZZ -0.04865 0.00489 0.05492 0.04451 0.00144 49 4XY -0.03565 0.06265 0.00272 -0.04170 -0.07067 50 4XZ -0.02691 0.02423 0.11003 -0.01321 -0.02644 51 4YZ 0.07972 0.03182 -0.02393 -0.02648 0.02600 52 7 H 1S 0.27463 -0.16850 -0.33987 0.26032 0.40806 53 2S -0.37492 0.46555 0.85182 -0.44872 -1.12340 54 8 H 1S -0.29469 -0.15284 -0.08423 0.47636 0.15618 55 2S 0.70145 0.61067 0.27049 -1.12474 -0.39309 56 9 C 1S 0.00392 -0.01875 -0.01337 -0.01827 0.00077 57 2S -0.24451 0.56147 0.50260 0.39988 0.07997 58 2PX 0.14916 0.22527 -0.18378 -0.00197 -0.01428 59 2PY -0.14299 0.27340 0.03523 0.13174 0.03239 60 2PZ -0.19446 0.20117 0.38935 0.15486 -0.10378 61 3S 0.78553 -0.99931 -0.63186 -1.19700 -0.38603 62 3PX -0.57907 -0.48454 0.79394 -0.09980 -0.07941 63 3PY 0.25446 -0.48918 -0.26749 -0.22221 -0.06972 64 3PZ 0.32499 -0.36080 -1.00984 -0.04054 0.41633 65 4XX -0.05146 0.08133 0.13354 0.04718 -0.00717 66 4YY 0.00166 -0.02671 0.00207 -0.01822 -0.00962 67 4ZZ 0.01623 0.02414 -0.05483 -0.00320 0.01794 68 4XY -0.02505 -0.08248 -0.01574 0.00348 0.01495 69 4XZ 0.02122 0.01916 -0.01505 -0.02468 -0.01931 70 4YZ -0.03853 -0.04255 0.04134 0.02577 0.02657 71 10 H 1S 0.21526 -0.12572 -0.46722 -0.26091 -0.00190 72 2S -0.55888 0.26343 1.23276 0.39139 -0.23877 73 11 H 1S 0.11177 -0.46974 -0.13928 -0.22601 -0.05701 74 2S -0.22076 1.15050 0.33864 0.53102 0.08406 75 12 C 1S -0.01057 0.00826 0.02571 -0.00248 0.00113 76 2S -0.05360 -0.17972 0.28584 0.28358 0.31207 77 2PX 0.04259 0.15288 -0.18584 0.19774 0.01523 78 2PY -0.19750 -0.22653 0.15387 0.00342 -0.04311 79 2PZ 0.15286 0.36470 -0.03075 -0.15513 -0.11527 80 3S -0.09402 -0.05295 -0.44842 -0.65311 -0.52629 81 3PX -0.15600 -0.20079 0.77751 -0.56809 -0.35097 82 3PY 0.61561 0.75057 -0.85379 0.17681 0.31798 83 3PZ -0.47444 -0.99926 -0.07128 0.41869 0.33010 84 4XX -0.00827 -0.05499 -0.02962 0.01199 0.01590 85 4YY -0.04602 -0.04398 0.06626 0.03012 0.02931 86 4ZZ 0.03181 0.06112 0.02232 -0.00951 -0.01504 87 4XY 0.03416 0.03203 -0.03639 -0.01684 -0.01684 88 4XZ -0.03395 -0.04938 -0.01015 0.00614 -0.00841 89 4YZ 0.01576 0.02530 -0.01682 0.04219 0.01071 90 13 H 1S 0.14770 0.26893 0.03290 -0.21634 -0.07391 91 2S -0.53128 -1.08412 0.09071 0.65807 0.39835 92 14 C 1S 0.00816 -0.02081 0.00858 -0.00324 -0.00713 93 2S -0.48135 0.19249 0.25985 0.29156 0.60418 94 2PX 0.10778 0.23711 -0.22233 0.04841 0.08942 95 2PY -0.17274 -0.39200 0.21731 -0.16987 -0.21701 96 2PZ -0.13258 0.11442 -0.08676 0.05351 0.06516 97 3S 1.24007 0.09261 -0.77681 -0.29435 -0.94537 98 3PX -0.47608 -0.62982 0.42431 0.02956 -0.10487 99 3PY 0.55623 0.93999 -0.61350 0.34186 0.46357 100 3PZ 0.36384 0.02187 0.33641 -0.24753 -0.33839 101 4XX -0.00622 0.04591 0.00046 0.00670 0.02761 102 4YY -0.00965 0.06619 -0.04240 0.03495 0.05453 103 4ZZ -0.04215 -0.06565 0.05801 0.00436 0.00208 104 4XY -0.02712 -0.01385 -0.01109 -0.00092 -0.00131 105 4XZ 0.00779 0.08245 -0.04273 0.04408 0.05395 106 4YZ 0.00266 0.00395 -0.01876 -0.03286 -0.02706 107 15 H 1S 0.01900 -0.43956 0.23798 -0.12460 -0.20153 108 2S -0.29519 0.58536 -0.44040 0.32772 0.68841 109 16 H 1S 0.09897 -0.34099 0.14853 -0.19301 -0.28915 110 2S 0.17070 0.84704 -0.25359 0.31523 0.59892 66 67 68 69 70 V V V V V Eigenvalues -- 0.99093 1.00416 1.07891 1.14621 1.15595 1 1 C 1S -0.01044 -0.00400 -0.01157 -0.02706 -0.01059 2 2S 0.34476 0.38093 -0.72901 -1.14039 -0.27034 3 2PX -0.11036 0.13418 -0.01254 -0.18341 -0.02778 4 2PY 0.07170 0.10965 0.15721 -0.05338 0.02464 5 2PZ 0.05769 -0.04538 0.05197 0.08268 0.02927 6 3S -0.08511 -0.12041 3.96087 4.67312 0.85903 7 3PX 0.45840 0.00777 1.05068 1.71795 0.31536 8 3PY -0.06355 -0.64651 -0.49472 -0.25330 -0.30280 9 3PZ -0.15243 -0.00405 -0.79294 -0.87477 -0.12223 10 4XX 0.03713 -0.00233 0.07396 0.02213 -0.03451 11 4YY -0.01164 0.00702 -0.10419 -0.16443 -0.02443 12 4ZZ 0.02322 0.05010 -0.04071 0.00816 0.01561 13 4XY 0.02186 -0.04051 -0.02729 -0.01582 0.00153 14 4XZ -0.01133 -0.04392 -0.02978 -0.02310 -0.03941 15 4YZ -0.02699 0.02755 -0.00089 -0.03625 -0.00099 16 2 H 1S -0.18829 0.15765 0.10128 0.06787 0.01505 17 2S 0.52911 0.13295 -0.06358 -0.01064 0.06584 18 3 H 1S -0.22228 -0.25994 -0.20352 -0.24438 -0.11381 19 2S 0.25014 -0.06091 -0.57036 -0.32967 -0.22099 20 4 C 1S 0.01435 0.00765 0.00323 0.01728 0.02882 21 2S 0.37197 0.12450 0.44380 0.95287 0.74610 22 2PX 0.03556 0.17214 -0.37257 -0.23456 0.17243 23 2PY 0.16665 0.04002 -0.12661 -0.14173 -0.01951 24 2PZ 0.14538 0.06168 -0.02666 0.11089 0.02786 25 3S -1.27219 0.08813 -2.90177 -3.53301 -2.12427 26 3PX 0.35620 0.36423 2.38474 1.95607 -0.49303 27 3PY -0.73499 0.31015 0.52477 1.74177 0.18914 28 3PZ -0.53570 -0.47573 -0.64737 -0.57867 0.00873 29 4XX 0.03126 0.06305 -0.05473 -0.03288 0.04646 30 4YY 0.00956 -0.03034 0.01944 0.10605 0.08848 31 4ZZ -0.00564 -0.00949 0.03785 0.02785 -0.03861 32 4XY -0.03008 0.04849 -0.01937 -0.00453 -0.01083 33 4XZ -0.02249 0.02495 -0.00700 0.03463 0.00506 34 4YZ 0.03547 0.05239 -0.03992 0.05346 0.10214 35 5 H 1S 0.13621 -0.07771 -0.16495 0.18184 0.23877 36 2S -0.58709 -0.02769 -0.11287 0.54178 0.43571 37 6 C 1S 0.01927 0.00084 0.01004 0.02874 -0.02360 38 2S -0.44207 -0.00281 -0.01165 0.57436 -0.25932 39 2PX 0.25387 0.20912 0.13790 0.06688 0.10735 40 2PY -0.16128 0.05379 0.06118 -0.05001 -0.03385 41 2PZ 0.05013 -0.14066 -0.00951 0.01987 -0.09755 42 3S 1.26129 -0.09495 -0.75353 -1.44662 1.14750 43 3PX -1.19415 -0.89098 -1.19812 0.31151 -0.10181 44 3PY -0.07172 0.71917 -0.41884 0.84685 0.06254 45 3PZ 0.16551 0.82577 0.68744 0.11709 0.04270 46 4XX -0.03551 -0.09798 -0.03199 0.05976 0.01907 47 4YY -0.02325 0.02949 -0.07790 0.06391 0.07215 48 4ZZ 0.02981 0.06894 0.11058 -0.01597 -0.12897 49 4XY 0.01081 0.01340 0.09210 -0.01840 -0.03317 50 4XZ -0.01676 0.09190 0.00420 0.02240 -0.00858 51 4YZ -0.00693 -0.16776 0.02614 -0.03730 -0.06360 52 7 H 1S 0.18983 -0.60716 -0.12498 0.05079 -0.04328 53 2S -0.82702 -0.11275 -0.08299 0.00613 -0.37090 54 8 H 1S 0.36051 0.27335 0.36789 0.02498 -0.23395 55 2S -0.41294 -0.10601 0.24282 0.13817 0.11764 56 9 C 1S -0.02057 -0.00745 0.00154 0.04591 0.00609 57 2S 0.44016 -0.57490 -0.00821 0.69891 0.20559 58 2PX 0.12081 -0.13524 -0.04586 -0.01617 0.18344 59 2PY 0.00874 -0.05916 -0.27710 0.17388 0.11878 60 2PZ 0.24554 -0.17356 -0.01388 -0.11897 0.04681 61 3S -0.99023 1.14967 1.05351 -2.36297 -0.70878 62 3PX -0.40722 0.38294 0.41590 -0.49799 -0.43838 63 3PY 0.29874 -0.35827 1.36991 -0.67950 -0.57481 64 3PZ -0.80431 0.36290 -1.36256 0.80071 0.24752 65 4XX 0.06655 0.05711 0.06488 0.03370 -0.04746 66 4YY -0.01381 -0.01893 -0.08058 0.08793 0.03530 67 4ZZ -0.01759 -0.11933 0.03303 -0.00238 0.02027 68 4XY -0.02945 0.11750 -0.04163 0.02097 0.07889 69 4XZ -0.00465 -0.03813 -0.07157 0.04030 0.03321 70 4YZ -0.02453 -0.05844 -0.16327 0.07680 0.09476 71 10 H 1S -0.21025 0.03747 0.54506 -0.04005 -0.23173 72 2S 0.94779 -0.52085 0.30603 0.01867 0.09692 73 11 H 1S -0.32091 0.29855 -0.31226 0.27335 0.18204 74 2S 0.50167 -0.55324 -0.38269 0.50820 0.33948 75 12 C 1S -0.01204 -0.01431 -0.00410 0.01052 -0.03571 76 2S -0.40948 0.00786 -0.29415 0.58222 -1.07238 77 2PX 0.20617 0.37462 -0.12466 0.09342 -0.06417 78 2PY -0.01672 -0.21204 0.10591 -0.19796 0.19581 79 2PZ 0.05911 0.08812 -0.03387 -0.02128 0.00131 80 3S 0.65475 -1.35173 1.48225 -2.12432 4.24304 81 3PX -0.38821 -1.19356 1.03803 -1.41758 0.98991 82 3PY -0.02098 1.24142 -1.85899 2.12110 -0.90057 83 3PZ -0.01633 -0.76408 0.32357 0.17382 -0.43790 84 4XX -0.04241 -0.07769 -0.10977 0.07582 0.06439 85 4YY -0.00848 0.05011 0.08524 -0.01276 -0.02371 86 4ZZ 0.00447 -0.03703 -0.00363 -0.01282 -0.14567 87 4XY 0.02867 0.06039 0.00861 0.02663 -0.01168 88 4XZ -0.01975 0.04928 -0.01156 -0.05767 0.09455 89 4YZ 0.05987 0.05543 0.02706 -0.00259 -0.01040 90 13 H 1S -0.02075 -0.27059 0.12372 0.03782 -0.44454 91 2S -0.05886 -0.06182 0.08116 0.22038 -0.54049 92 14 C 1S 0.01081 -0.00191 0.01078 -0.01622 0.02570 93 2S -1.06411 -0.13943 0.50318 -0.50309 0.96899 94 2PX -0.05824 -0.01883 0.10116 -0.02379 -0.03875 95 2PY 0.21334 -0.10273 -0.06581 -0.06173 0.12257 96 2PZ -0.11253 0.14465 -0.07687 0.05045 -0.11803 97 3S 2.09432 1.72891 -2.97931 3.18195 -3.69699 98 3PX 0.13479 0.02091 -0.07185 -0.12543 0.04399 99 3PY -0.31247 0.83908 -0.52785 1.03471 -1.09039 100 3PZ 0.36776 -0.61106 1.00355 -1.11640 1.26811 101 4XX -0.03885 0.00356 0.06942 -0.02273 0.06705 102 4YY -0.09748 0.01917 -0.05300 0.02514 0.02237 103 4ZZ -0.00352 -0.01355 0.02788 -0.05777 0.03672 104 4XY -0.00363 -0.04667 -0.03800 0.02820 0.01134 105 4XZ -0.03511 0.07787 0.00120 0.05682 -0.09841 106 4YZ 0.00372 -0.03912 0.05587 -0.07501 0.06242 107 15 H 1S 0.31399 -0.08691 -0.16288 0.11026 -0.13999 108 2S -1.08158 0.38163 0.06002 0.15679 -0.10648 109 16 H 1S 0.35772 -0.15720 0.24321 -0.26324 0.29475 110 2S -0.78868 -0.08352 0.51258 -0.25044 0.52946 71 72 73 74 75 V V V V V Eigenvalues -- 1.24299 1.28947 1.39071 1.42141 1.48839 1 1 C 1S -0.00047 -0.00629 0.01716 -0.00088 -0.00620 2 2S -0.08338 -0.18259 0.39863 0.04073 -0.19963 3 2PX -0.02311 0.01811 -0.01640 -0.02215 -0.08429 4 2PY -0.13202 -0.00905 -0.04671 0.07049 -0.02050 5 2PZ -0.03072 0.00275 -0.06164 -0.08583 -0.05765 6 3S 0.54430 1.04968 -2.59258 0.08151 0.33000 7 3PX 0.05379 0.01767 -0.60306 -0.11166 0.12792 8 3PY 2.19730 1.72722 -1.07596 0.27204 0.28376 9 3PZ 0.52761 0.47644 0.03543 0.11082 0.13784 10 4XX 0.00057 -0.02831 0.04460 0.24695 0.13006 11 4YY 0.01207 0.02920 0.03864 -0.02680 0.03070 12 4ZZ -0.01769 -0.02760 -0.03481 -0.21998 -0.18085 13 4XY 0.11193 0.09589 -0.09716 0.01892 -0.06454 14 4XZ 0.06035 -0.03546 0.12915 0.19165 0.11880 15 4YZ -0.04082 -0.03459 0.01476 0.17732 -0.05608 16 2 H 1S -0.46897 -0.43233 0.27558 -0.10141 -0.06866 17 2S -0.64178 -0.64767 0.45028 -0.09108 -0.14866 18 3 H 1S 0.46391 0.35114 -0.11765 0.03180 0.03548 19 2S 0.74140 0.34933 -0.04551 -0.00388 0.05389 20 4 C 1S -0.01313 0.02423 -0.04599 0.01462 0.02119 21 2S 0.03449 0.66543 -0.75963 0.08727 0.39421 22 2PX -0.06228 0.05162 0.18914 -0.07816 0.04867 23 2PY 0.24504 0.16885 -0.08429 0.01939 0.01690 24 2PZ 0.08189 0.06495 -0.09297 -0.07853 0.04667 25 3S 0.31126 -2.28213 3.98765 -0.95095 -1.14785 26 3PX 0.89929 0.21949 -1.06016 -0.12297 -0.51653 27 3PY -2.01699 -2.50699 1.95564 -1.02247 -0.24309 28 3PZ -0.92045 -0.83796 0.97829 -0.22889 -0.05757 29 4XX -0.03671 0.06326 -0.13844 -0.25475 -0.14034 30 4YY -0.02021 0.05675 0.03533 0.01671 0.15709 31 4ZZ 0.04472 -0.08135 0.07868 0.22389 0.00845 32 4XY 0.10079 0.05741 -0.06627 0.06522 -0.02316 33 4XZ 0.04245 0.02590 -0.04826 -0.29936 -0.18181 34 4YZ -0.04768 0.00748 -0.13970 -0.05385 -0.17846 35 5 H 1S -0.50197 -0.43941 0.19748 -0.07115 0.11794 36 2S -0.96299 -0.55178 0.51063 -0.27031 0.21092 37 6 C 1S 0.02144 -0.01324 0.07152 -0.09597 -0.00826 38 2S 0.70665 -0.11285 0.89549 -1.11549 -0.23422 39 2PX -0.05922 -0.06364 0.13567 0.08953 -0.12996 40 2PY -0.21330 -0.09631 -0.11571 -0.03201 0.00106 41 2PZ 0.03195 0.03203 0.04073 0.00303 0.04504 42 3S -0.20883 1.84897 -3.15871 4.51062 0.64161 43 3PX -0.28017 -1.06287 1.16592 0.21446 0.23573 44 3PY 0.32793 -0.73843 1.03996 -0.06860 -0.13886 45 3PZ 0.25456 0.24828 -0.20814 0.54697 -0.33910 46 4XX -0.07648 -0.02821 0.12085 -0.11960 -0.09939 47 4YY 0.13644 0.10611 -0.11100 -0.07271 -0.03040 48 4ZZ 0.04630 -0.07237 0.09997 0.06732 0.11602 49 4XY -0.04235 0.03792 0.01277 0.09447 0.14223 50 4XZ 0.08699 0.01882 0.05172 0.08912 0.01084 51 4YZ -0.01437 0.02421 0.07876 0.12913 0.27710 52 7 H 1S -0.02442 -0.19295 0.34749 -0.38825 0.02754 53 2S -0.08813 -0.32367 0.31605 -0.55047 0.11852 54 8 H 1S 0.12105 0.07467 0.22246 -0.24794 -0.07845 55 2S 0.15939 0.12051 0.08307 -0.38390 -0.19764 56 9 C 1S 0.02029 0.00461 0.07740 0.07788 -0.05516 57 2S 0.56588 -0.12804 0.97559 0.77277 -0.89287 58 2PX 0.00149 -0.07242 -0.07466 0.08561 0.05707 59 2PY -0.19438 0.17496 0.02699 0.11433 0.15378 60 2PZ -0.13319 0.06114 -0.12442 -0.01551 0.00075 61 3S -0.40381 -1.53301 -3.92462 -3.40299 2.63609 62 3PX 0.04888 -0.68009 -1.06447 0.58492 0.31839 63 3PY -0.17368 0.69006 0.34370 -0.52831 -1.22847 64 3PZ 0.24851 -0.35827 0.83597 0.52531 0.22280 65 4XX 0.10175 -0.03949 0.12901 0.02512 0.03525 66 4YY -0.01161 0.07090 0.08201 0.10263 0.09378 67 4ZZ -0.00558 -0.07434 -0.09502 -0.03066 -0.20531 68 4XY 0.05427 -0.02347 0.07026 -0.03002 -0.07618 69 4XZ -0.07635 0.07396 0.09982 -0.03647 -0.09797 70 4YZ 0.03209 -0.08520 -0.11406 -0.04704 -0.05795 71 10 H 1S 0.04282 0.15693 0.23947 0.24253 -0.33647 72 2S 0.05717 0.38536 0.14030 0.08192 -0.56089 73 11 H 1S 0.19662 -0.03285 0.36826 0.32586 -0.03677 74 2S 0.03130 0.03068 0.26470 0.53349 0.07518 75 12 C 1S -0.00925 -0.02276 -0.05041 0.00282 0.02652 76 2S 0.03139 -0.82332 -0.85843 0.09926 0.22098 77 2PX -0.00883 0.16972 0.09535 -0.03028 0.09062 78 2PY -0.07561 0.05235 0.04883 -0.03553 0.04256 79 2PZ 0.18946 -0.23235 -0.06308 -0.01711 0.06422 80 3S -0.13254 2.80664 3.68013 -0.21272 -1.60228 81 3PX 0.30119 -1.22212 -1.36235 -0.53116 0.65459 82 3PY 0.66472 -0.59685 0.49766 0.66212 0.22286 83 3PZ -1.64118 2.72890 1.50471 0.00246 -1.29484 84 4XX -0.01569 -0.04378 -0.14057 0.12367 -0.07104 85 4YY 0.07947 -0.01398 0.13260 -0.19493 0.22555 86 4ZZ -0.08565 0.01164 -0.03087 0.09101 -0.15668 87 4XY 0.00536 0.06810 0.13403 -0.10377 0.11243 88 4XZ 0.00043 0.00588 0.04955 0.12945 -0.29713 89 4YZ 0.09118 -0.05545 0.10319 0.02446 -0.08231 90 13 H 1S -0.40211 0.46331 0.01165 -0.03629 -0.20149 91 2S -0.64440 0.77725 0.20786 0.06242 -0.44085 92 14 C 1S -0.00333 0.01293 0.01417 -0.00441 -0.00752 93 2S -0.18050 0.41488 0.34019 -0.08673 0.02096 94 2PX 0.04568 -0.06824 0.02572 -0.05712 -0.02260 95 2PY -0.02205 0.05011 0.05495 -0.01400 0.13740 96 2PZ -0.02252 0.04826 -0.00326 -0.01961 0.08033 97 3S 1.02723 -2.16037 -1.35414 0.78726 0.81418 98 3PX -0.89218 1.57216 0.74103 -0.06534 -0.24679 99 3PY 0.43504 -0.76881 -0.32945 0.25169 0.04392 100 3PZ 1.09538 -1.64548 -0.78211 -0.23570 0.27855 101 4XX 0.05367 -0.00941 0.07766 -0.16616 0.27290 102 4YY -0.02596 -0.04524 -0.13357 0.18328 -0.25858 103 4ZZ -0.04755 0.10255 0.10058 -0.02095 -0.01926 104 4XY -0.05792 0.07966 0.01078 0.09611 -0.13768 105 4XZ 0.03916 -0.00681 0.10264 -0.04135 0.00281 106 4YZ 0.03390 -0.07782 -0.01035 0.06776 -0.19289 107 15 H 1S -0.31483 0.52302 0.27903 0.00819 -0.16344 108 2S -0.46139 0.76092 0.46295 0.02726 -0.18463 109 16 H 1S 0.31869 -0.40855 -0.14330 -0.01877 0.03012 110 2S 0.40548 -0.57640 -0.12400 -0.04663 -0.06626 76 77 78 79 80 V V V V V Eigenvalues -- 1.51413 1.57831 1.63375 1.68711 1.71516 1 1 C 1S 0.00080 0.00009 0.00047 0.00295 -0.00766 2 2S 0.16826 -0.10624 -0.16174 0.03679 0.06355 3 2PX 0.05456 -0.07297 -0.08577 0.00889 0.07732 4 2PY 0.07806 -0.05802 -0.04241 0.00047 0.09593 5 2PZ -0.07269 0.03276 -0.08256 0.04613 -0.00324 6 3S -0.03188 -0.55301 0.28202 -0.29643 0.82082 7 3PX -0.07418 -0.26723 0.31422 -0.09247 0.22928 8 3PY -0.14238 0.14678 -0.02784 -0.14665 0.01878 9 3PZ -0.00595 0.11845 0.00362 -0.11122 -0.12117 10 4XX 0.12948 -0.03735 0.16289 -0.20711 0.01169 11 4YY -0.11091 -0.07025 -0.16506 -0.25749 0.03852 12 4ZZ -0.00460 0.08880 0.00667 0.46867 -0.05606 13 4XY 0.08204 0.14635 0.03826 0.30247 -0.10230 14 4XZ 0.13455 -0.02084 0.26393 -0.10623 -0.05574 15 4YZ 0.30595 0.20344 0.16354 0.47878 -0.04144 16 2 H 1S -0.00187 -0.00845 0.06945 0.02215 -0.11030 17 2S 0.05887 -0.12135 0.00104 0.09055 0.05909 18 3 H 1S -0.01426 0.00032 0.02656 0.00976 0.02470 19 2S -0.06213 0.01783 0.06371 -0.02639 -0.05810 20 4 C 1S -0.00847 0.00935 0.00423 -0.00089 0.00328 21 2S -0.19891 0.10435 0.34417 -0.15773 -0.09550 22 2PX -0.03472 -0.01979 0.05069 -0.00998 -0.06148 23 2PY 0.01894 -0.01336 0.07284 -0.06244 -0.04706 24 2PZ -0.10854 -0.03841 -0.01379 0.02313 0.00582 25 3S 0.56764 -0.80138 -0.18450 0.50540 0.03192 26 3PX 0.49217 -1.06821 -0.04366 -0.00333 1.03487 27 3PY -0.06217 -0.58307 0.73520 0.29931 0.10439 28 3PZ -0.12360 0.52145 0.13135 0.34474 -0.46423 29 4XX -0.17586 0.05406 -0.17252 0.08575 -0.05704 30 4YY -0.11709 -0.10777 -0.09147 -0.03385 0.11524 31 4ZZ 0.27966 0.05429 0.28808 -0.04221 -0.06869 32 4XY 0.16361 0.08581 0.16946 0.03624 0.03650 33 4XZ -0.10188 -0.03485 -0.05660 0.12612 -0.00915 34 4YZ 0.27187 0.22692 0.08092 0.06523 0.05599 35 5 H 1S -0.15164 0.14024 0.15945 0.07320 -0.20382 36 2S -0.25923 0.21317 0.41395 0.08595 -0.25861 37 6 C 1S 0.00842 -0.05987 0.09669 0.00829 0.01053 38 2S 0.15938 -0.86345 1.14025 0.12057 0.19916 39 2PX 0.10487 -0.19958 -0.06880 0.08667 0.17212 40 2PY 0.00246 0.13827 -0.03537 -0.05192 -0.02418 41 2PZ 0.01801 0.11085 0.03699 0.03900 -0.00622 42 3S -0.52520 2.73116 -4.43489 -0.29029 -0.53023 43 3PX -0.54762 0.80687 -0.66892 0.04939 -0.55780 44 3PY 0.11251 -0.88165 0.15480 0.23603 0.53562 45 3PZ 0.17944 -0.94262 -0.87614 -0.33453 0.41996 46 4XX 0.13501 -0.03221 -0.05566 -0.06002 0.14302 47 4YY 0.00842 0.13897 0.09927 -0.07343 -0.07326 48 4ZZ -0.12676 -0.15202 0.02755 0.13341 -0.06934 49 4XY -0.02695 -0.18213 -0.09360 0.17890 0.25981 50 4XZ -0.16067 -0.00575 0.01635 0.07030 -0.24820 51 4YZ -0.21785 -0.08098 -0.07193 0.24282 0.02074 52 7 H 1S -0.08437 -0.07381 0.39896 0.11180 -0.07056 53 2S -0.12216 0.30735 0.43568 0.01035 -0.31033 54 8 H 1S 0.09112 -0.41542 0.24751 -0.00447 0.14730 55 2S 0.09178 -0.55367 0.15841 -0.15920 0.12831 56 9 C 1S -0.00354 0.03100 -0.10327 0.01004 0.00027 57 2S 0.09396 0.33178 -1.27249 0.07806 0.08875 58 2PX -0.07895 0.09533 0.01501 -0.07583 -0.09242 59 2PY -0.06710 0.00889 0.08006 -0.01786 0.04813 60 2PZ 0.02874 -0.01550 0.04628 -0.06762 -0.02928 61 3S 0.05184 -1.62504 4.56787 -0.15785 0.13743 62 3PX 0.04107 -0.32610 -1.03377 -0.03433 0.03442 63 3PY 0.65464 0.15522 -0.22684 -0.23643 -0.53287 64 3PZ -0.25704 0.40221 -0.65080 0.50145 0.25614 65 4XX -0.23398 0.14244 0.07646 0.00701 -0.33297 66 4YY 0.00075 -0.01507 -0.05150 0.17243 0.23499 67 4ZZ 0.25319 -0.10914 -0.09566 -0.18883 0.09987 68 4XY 0.01719 0.11244 0.04629 -0.33087 -0.30171 69 4XZ 0.13286 -0.11829 -0.03640 0.02734 0.12329 70 4YZ 0.16973 -0.08091 -0.05802 -0.18131 0.06530 71 10 H 1S 0.03004 0.10005 -0.36511 -0.01514 -0.11688 72 2S 0.20720 0.01776 -0.33834 -0.21807 -0.17186 73 11 H 1S -0.16958 0.13433 -0.35515 0.14730 0.06743 74 2S -0.24002 0.16741 -0.19536 0.00076 0.14695 75 12 C 1S -0.00860 0.00582 0.00017 -0.00164 -0.00151 76 2S -0.07157 0.20971 -0.23928 -0.11050 -0.00351 77 2PX 0.06790 -0.07683 0.05832 0.01928 0.04098 78 2PY 0.06062 0.07254 -0.03011 -0.04877 -0.03213 79 2PZ 0.02373 -0.03947 -0.05988 -0.00156 0.05409 80 3S 0.38644 0.16702 0.05198 0.10974 -0.41911 81 3PX -0.19398 0.09982 0.53059 -0.27265 -0.13279 82 3PY -0.34409 -0.02477 -0.51805 0.75492 0.90604 83 3PZ 0.44165 0.73752 -0.14041 -0.62167 -0.82427 84 4XX 0.19130 -0.33087 -0.17641 0.00407 0.02141 85 4YY 0.09821 0.25743 -0.07242 -0.09286 -0.01794 86 4ZZ -0.28605 0.11234 0.24254 0.06775 -0.04784 87 4XY 0.17484 0.07128 -0.14318 -0.05546 -0.02328 88 4XZ -0.16191 -0.05860 0.13311 -0.09747 -0.15338 89 4YZ -0.16123 0.21431 0.00871 0.00116 -0.03891 90 13 H 1S 0.08727 0.12011 -0.05826 -0.24542 -0.23944 91 2S 0.22067 0.32603 -0.11188 -0.34005 -0.38732 92 14 C 1S 0.00350 0.00103 0.00141 -0.00740 -0.00980 93 2S 0.00026 -0.06662 0.11667 0.07709 0.02905 94 2PX 0.06248 0.12818 -0.06602 -0.09133 -0.07834 95 2PY -0.01128 0.03943 -0.03732 0.07318 0.07084 96 2PZ 0.00332 0.02085 -0.00656 0.01922 0.03167 97 3S -0.42106 -0.18034 -0.60851 0.66016 0.98910 98 3PX 0.13600 -0.10804 0.27306 -0.10593 -0.22539 99 3PY -0.07547 -0.11288 -0.27811 0.17656 0.26227 100 3PZ -0.10023 -0.15662 0.10318 0.04181 0.05307 101 4XX 0.28207 -0.01585 -0.28845 0.04352 -0.45426 102 4YY -0.14127 -0.26041 0.12733 0.02362 -0.03954 103 4ZZ -0.13840 0.28988 0.14867 -0.07222 0.47611 104 4XY 0.02186 -0.17892 -0.08732 0.06504 -0.22502 105 4XZ -0.02246 0.28583 -0.06339 -0.11022 0.29087 106 4YZ -0.14488 0.14246 0.11001 -0.12646 0.23989 107 15 H 1S 0.07003 0.03689 -0.01607 -0.11428 -0.13043 108 2S 0.06834 0.02800 0.01288 -0.00009 -0.04889 109 16 H 1S -0.02381 -0.02245 -0.06328 0.03955 0.04248 110 2S -0.00119 0.02650 -0.09867 -0.01249 -0.00547 81 82 83 84 85 V V V V V Eigenvalues -- 1.81146 1.85459 1.87398 1.89776 1.96322 1 1 C 1S 0.00031 -0.01369 0.00544 0.00852 0.01192 2 2S 0.04299 -0.05040 -0.00049 -0.03401 0.08744 3 2PX -0.02254 0.10615 0.02578 -0.04116 0.05442 4 2PY 0.05087 0.00672 -0.13372 -0.00027 0.13493 5 2PZ 0.03497 -0.05061 -0.03821 0.04257 0.00661 6 3S -0.42749 1.53787 0.00616 -0.34445 -0.18784 7 3PX -0.19367 0.51342 0.06507 -0.03418 0.02551 8 3PY -0.21211 0.68482 0.12357 0.07751 0.11815 9 3PZ -0.03452 -0.02841 -0.02254 -0.03139 0.06834 10 4XX 0.03031 0.03138 0.02361 0.05287 0.09349 11 4YY 0.17933 -0.02045 -0.00178 -0.12771 -0.20529 12 4ZZ -0.21508 -0.01076 -0.03712 0.05674 0.15774 13 4XY -0.26290 0.01761 0.17752 -0.05259 -0.28182 14 4XZ -0.05594 0.04814 0.12028 0.01467 0.09519 15 4YZ -0.25082 0.00002 -0.30779 -0.21966 -0.02089 16 2 H 1S -0.07717 -0.11936 0.32148 0.10144 -0.11984 17 2S 0.10254 -0.16899 -0.12410 -0.03593 0.04602 18 3 H 1S 0.02767 0.04585 -0.11021 0.14527 0.32942 19 2S -0.07923 0.18069 0.07964 0.01287 -0.00232 20 4 C 1S -0.00339 0.01255 0.00720 0.01497 0.02003 21 2S -0.35097 0.37071 0.33846 0.03723 0.08241 22 2PX -0.10180 -0.01762 0.09603 -0.05245 -0.06310 23 2PY -0.10538 0.08800 0.12596 0.03680 0.04225 24 2PZ -0.07199 0.05043 -0.03625 -0.00667 0.03213 25 3S 0.73172 -1.39536 -0.80763 -0.64381 -0.58537 26 3PX -0.11712 1.17469 -0.14026 -0.47471 -0.18935 27 3PY 0.34807 -0.72830 -0.76020 -0.37322 -0.02208 28 3PZ 0.41384 -0.89612 -0.09943 0.23891 -0.05028 29 4XX -0.04180 -0.06958 0.15763 0.11458 -0.09467 30 4YY -0.03481 0.08948 -0.44988 -0.31995 0.03861 31 4ZZ 0.08323 -0.03691 0.32366 0.20276 0.07576 32 4XY 0.27875 -0.14161 -0.23951 0.16912 0.23507 33 4XZ 0.03215 -0.05535 -0.01419 0.12372 0.23278 34 4YZ 0.34689 0.06325 0.09288 -0.06919 -0.15760 35 5 H 1S 0.08023 -0.37903 -0.12090 0.33158 0.32511 36 2S 0.06028 -0.39287 -0.09838 0.02180 0.04845 37 6 C 1S 0.00865 0.01277 -0.04096 -0.02023 0.01576 38 2S 0.06753 -0.31385 -0.00738 -0.27769 -0.39699 39 2PX 0.11779 -0.20108 -0.11157 -0.07926 -0.09583 40 2PY 0.09192 -0.08208 -0.20835 0.00150 0.09650 41 2PZ 0.02639 -0.08871 -0.06197 -0.02284 -0.06848 42 3S -0.31945 0.55718 1.19059 1.07995 0.28858 43 3PX 0.12599 -0.26179 -0.16867 -0.02362 -0.00818 44 3PY -0.16166 0.20258 -0.03264 -0.59538 -0.43826 45 3PZ -0.59879 0.20969 0.24779 0.05377 0.21773 46 4XX -0.12656 0.58150 0.09224 -0.24018 0.09917 47 4YY 0.24465 -0.31393 -0.26559 0.15295 0.08121 48 4ZZ -0.11944 -0.23628 0.18248 0.10637 -0.14885 49 4XY 0.07875 0.14734 -0.26662 -0.12421 0.02566 50 4XZ -0.17976 -0.07602 0.00244 0.28115 0.31882 51 4YZ -0.19315 -0.14264 -0.03184 0.05089 -0.09369 52 7 H 1S 0.18057 0.03982 -0.27037 -0.04001 0.14865 53 2S 0.15750 -0.29643 -0.10529 0.04164 -0.00822 54 8 H 1S -0.14071 0.13277 -0.17117 -0.02847 0.16422 55 2S -0.16412 -0.10013 0.05221 0.00846 0.03333 56 9 C 1S 0.00591 -0.00541 0.04066 -0.02225 0.00982 57 2S 0.32313 -0.24273 0.01662 0.12982 -0.50414 58 2PX -0.18922 0.24577 -0.05660 0.16799 0.05127 59 2PY -0.01855 -0.04719 0.09669 -0.08915 0.06939 60 2PZ -0.10855 -0.03350 0.07394 -0.07700 0.11738 61 3S -0.70498 0.94006 -1.08907 0.36977 0.72433 62 3PX -0.28002 -0.37754 0.00307 0.39182 0.10898 63 3PY 0.27166 -0.74313 0.04873 0.15155 -0.04991 64 3PZ 0.63940 0.29426 -0.06424 -0.00343 -0.49039 65 4XX -0.02159 0.13944 0.02452 -0.19216 0.16377 66 4YY 0.21503 -0.06641 0.00622 0.25332 -0.06971 67 4ZZ -0.21492 -0.05131 -0.02896 -0.07011 -0.06190 68 4XY -0.24950 -0.07720 -0.28685 -0.11167 -0.18536 69 4XZ -0.10450 0.41364 0.06617 0.30683 0.23797 70 4YZ -0.28326 -0.18662 0.12839 -0.24065 0.20044 71 10 H 1S -0.03568 -0.18508 0.26976 -0.02898 0.24680 72 2S -0.13864 -0.32095 0.08102 0.04640 -0.03565 73 11 H 1S 0.03442 0.17657 0.18616 -0.22482 0.02220 74 2S -0.04750 0.16117 0.02040 -0.03087 -0.05644 75 12 C 1S -0.00637 0.00572 -0.01136 0.00645 0.02641 76 2S -0.10737 0.53753 -0.31000 0.29591 0.12690 77 2PX -0.01823 -0.19153 0.08751 -0.03805 0.01609 78 2PY -0.04030 0.04615 -0.03115 0.10397 -0.05408 79 2PZ -0.04153 0.07046 -0.04347 0.03000 0.09160 80 3S 0.61444 -1.47108 0.87944 -0.68555 -0.68152 81 3PX -0.41806 0.43742 -0.34667 0.32748 0.21062 82 3PY 0.61144 0.85567 0.26358 -0.08359 -0.04323 83 3PZ -0.01714 -1.15208 0.23121 -0.75579 -0.15670 84 4XX -0.17151 -0.32890 0.02433 0.05168 0.23494 85 4YY -0.06761 -0.00296 -0.13565 -0.05633 -0.08060 86 4ZZ 0.24439 0.28476 0.11548 0.04962 -0.08693 87 4XY -0.09746 0.05974 -0.11778 0.31823 0.04472 88 4XZ -0.06446 0.14883 -0.28023 0.03415 -0.05418 89 4YZ 0.14331 0.02818 0.10546 -0.37738 0.36570 90 13 H 1S -0.17427 -0.32724 -0.10632 -0.33893 0.24793 91 2S -0.08975 -0.35095 -0.03038 -0.15592 -0.06628 92 14 C 1S -0.00422 -0.00987 -0.00410 0.00118 0.01500 93 2S 0.07248 -0.03401 0.07323 0.01251 0.16110 94 2PX -0.04559 -0.01604 -0.05105 0.06169 -0.12318 95 2PY 0.05831 0.08623 0.05396 0.05094 0.12604 96 2PZ 0.01535 -0.08689 0.04370 -0.15041 0.05443 97 3S 0.30073 1.27412 -0.04931 0.22774 -0.21412 98 3PX -0.01465 -0.51237 0.11169 -0.20640 -0.21958 99 3PY 0.07085 0.39972 -0.17440 0.11159 0.01359 100 3PZ -0.09020 0.22108 -0.02101 0.22832 0.28734 101 4XX 0.16837 0.16305 -0.03190 0.07846 0.02314 102 4YY -0.00928 0.02561 -0.13884 0.01526 -0.08658 103 4ZZ -0.15101 -0.19071 0.20532 -0.07723 0.15527 104 4XY 0.13536 -0.02688 -0.00125 -0.11527 0.31221 105 4XZ -0.18607 -0.04526 -0.12727 0.07369 0.21980 106 4YZ -0.18753 -0.01386 -0.12003 0.28845 -0.08059 107 15 H 1S -0.08594 0.00959 -0.21411 0.21689 -0.19578 108 2S 0.08437 -0.20303 0.06180 -0.17835 0.02665 109 16 H 1S 0.00625 -0.03744 -0.02108 -0.13767 0.36159 110 2S -0.01426 0.14595 -0.05796 0.16016 0.10688 86 87 88 89 90 V V V V V Eigenvalues -- 1.99664 2.00360 2.06602 2.10223 2.19119 1 1 C 1S -0.00116 0.02688 0.01549 -0.00238 -0.01419 2 2S -0.05662 0.24295 0.19630 -0.03695 -0.11128 3 2PX 0.01190 0.16545 0.17993 -0.01486 -0.03876 4 2PY -0.08967 0.12906 -0.00987 -0.01073 0.04127 5 2PZ -0.04346 -0.04609 -0.08073 -0.00050 -0.00259 6 3S 0.26807 -0.28608 -0.04899 0.03754 0.84566 7 3PX 0.10219 0.07733 -0.24002 -0.12133 0.17887 8 3PY 0.12791 0.55217 0.29770 -0.03774 0.04741 9 3PZ -0.03388 0.07295 0.10771 -0.05388 -0.15772 10 4XX -0.05811 0.00070 -0.27967 -0.23379 -0.18005 11 4YY 0.03366 -0.43641 0.30713 0.32212 0.17244 12 4ZZ 0.02113 0.50684 0.13337 -0.04234 0.00552 13 4XY 0.17854 -0.21640 -0.05990 -0.10561 -0.18163 14 4XZ 0.03629 0.19933 0.17664 -0.14598 -0.30649 15 4YZ -0.17161 -0.23081 0.01051 -0.07068 0.10082 16 2 H 1S 0.18147 0.05723 -0.08041 -0.13842 -0.29169 17 2S -0.12100 -0.05559 -0.09627 0.02920 0.05015 18 3 H 1S -0.10509 0.53016 -0.08421 -0.13189 -0.03577 19 2S 0.06476 0.16305 0.16631 0.01005 -0.03676 20 4 C 1S 0.00530 0.03752 0.01714 0.00121 -0.01060 21 2S 0.26109 0.38708 0.23053 0.10381 0.21257 22 2PX 0.06231 -0.02409 -0.12310 -0.01566 0.03022 23 2PY -0.00839 0.13719 -0.03079 -0.01222 0.12954 24 2PZ 0.00196 0.07219 0.02095 0.06158 0.08609 25 3S -0.57929 -1.37869 -0.49842 0.07215 0.02797 26 3PX 0.07099 -0.00716 0.27368 -0.00527 0.71523 27 3PY -0.29584 -0.97335 -0.46038 0.24293 0.49130 28 3PZ 0.00090 -0.19493 -0.02944 0.25740 -0.01832 29 4XX 0.00958 -0.12116 -0.27229 -0.15915 -0.14873 30 4YY -0.17318 -0.09820 0.24383 -0.03038 -0.03833 31 4ZZ 0.13221 0.26395 0.15291 0.23018 0.15143 32 4XY -0.09989 0.08878 -0.16455 0.22224 0.22161 33 4XZ -0.08933 0.29029 0.20543 0.02646 -0.03507 34 4YZ 0.21175 -0.17636 0.23115 0.39705 0.09544 35 5 H 1S -0.17667 0.22335 -0.22918 0.04433 0.03100 36 2S 0.08884 -0.24402 -0.06976 0.11680 0.10372 37 6 C 1S -0.00663 -0.04975 -0.01697 0.02225 0.04181 38 2S 0.27223 -0.44588 -0.24256 -0.07108 0.33638 39 2PX -0.05142 0.06133 0.05677 -0.09801 -0.04429 40 2PY -0.09741 -0.01939 -0.01308 0.02428 0.03509 41 2PZ 0.00398 0.02763 -0.04627 -0.04164 -0.01822 42 3S -0.41126 2.24683 1.02194 -0.47219 -1.68691 43 3PX -0.32457 -0.23725 0.23214 0.14079 -0.48233 44 3PY 0.03512 -0.21383 -0.35376 0.12462 0.84706 45 3PZ -0.44937 -0.12283 -0.36366 -0.34189 -0.21921 46 4XX -0.05674 0.07472 0.02376 -0.07854 -0.10490 47 4YY -0.14366 -0.19660 -0.18709 -0.14643 -0.25782 48 4ZZ 0.17157 0.15728 0.16376 0.23656 0.37382 49 4XY 0.11683 0.18931 0.17848 0.09219 0.00917 50 4XZ -0.22405 -0.33910 0.16743 0.29614 -0.28928 51 4YZ 0.10271 -0.00553 -0.28691 0.26312 0.30680 52 7 H 1S 0.00164 -0.19999 0.34097 0.17035 -0.13681 53 2S 0.11348 -0.22424 -0.00109 0.05439 -0.07811 54 8 H 1S -0.19502 -0.36670 -0.35252 -0.04267 -0.04747 55 2S 0.00384 -0.14178 -0.14426 -0.07977 -0.02789 56 9 C 1S -0.05535 0.01097 0.02009 0.00783 -0.05275 57 2S -0.47994 0.35427 0.06676 -0.05351 -0.30601 58 2PX -0.00514 -0.02822 0.08454 0.07382 -0.06317 59 2PY -0.00357 -0.00286 -0.01129 -0.08013 0.00848 60 2PZ -0.04630 0.00982 0.00483 0.05009 -0.11227 61 3S 2.36816 -1.24647 -0.53216 -0.08582 1.97422 62 3PX 0.16286 -0.03709 0.13857 -0.40420 -0.06481 63 3PY -0.49435 -0.18894 0.52632 -0.13930 -0.53878 64 3PZ -0.08550 0.25960 0.25243 -0.21341 -0.49815 65 4XX -0.01222 -0.09147 0.28491 0.15249 0.09347 66 4YY 0.17458 -0.13542 0.02201 -0.40408 -0.09042 67 4ZZ -0.12413 0.19720 -0.30138 0.25520 -0.02358 68 4XY -0.01034 0.09934 0.18765 -0.18469 0.12308 69 4XZ -0.08002 -0.23516 -0.16019 0.15666 0.06458 70 4YZ -0.18598 -0.07840 -0.13741 0.06342 0.41504 71 10 H 1S -0.31659 -0.20171 0.14387 -0.03494 0.06688 72 2S -0.22010 0.13076 0.03866 0.07040 -0.09373 73 11 H 1S -0.20066 0.21136 -0.14566 0.37787 -0.12000 74 2S -0.01645 0.22154 -0.14664 0.01972 0.01612 75 12 C 1S 0.03578 -0.00916 0.00555 -0.01229 0.03518 76 2S 0.29760 -0.13944 0.17222 -0.31017 0.30564 77 2PX -0.07994 0.01628 -0.04276 -0.02167 0.18300 78 2PY 0.00822 0.03905 -0.03669 0.11027 -0.21596 79 2PZ 0.10089 -0.05840 -0.03710 -0.07230 0.01820 80 3S -1.34044 0.55471 0.05303 0.41266 -1.04402 81 3PX 0.60017 -0.16688 -0.22079 0.12256 0.34721 82 3PY -0.33644 -0.11311 -0.08788 -0.23811 0.12361 83 3PZ -0.62577 0.58517 0.16254 0.50211 -0.54346 84 4XX 0.19390 -0.11609 0.26217 -0.06147 -0.03449 85 4YY 0.10691 0.09607 -0.07204 0.15848 -0.17371 86 4ZZ -0.28601 0.00004 -0.15477 -0.19014 0.35472 87 4XY 0.18235 -0.09599 0.19200 -0.21428 0.24554 88 4XZ 0.30037 0.10870 -0.31741 0.19408 0.08119 89 4YZ 0.20216 -0.03094 -0.17968 -0.13934 0.16654 90 13 H 1S 0.31881 0.08657 -0.04231 0.17583 -0.14707 91 2S -0.16885 0.21970 0.14421 0.07628 -0.07279 92 14 C 1S 0.02457 -0.00416 0.00034 -0.01656 0.02071 93 2S 0.20836 -0.08874 0.03492 -0.16332 0.20183 94 2PX -0.12204 0.05814 0.00263 0.04948 -0.06288 95 2PY 0.11761 -0.07354 0.02811 -0.13474 0.10566 96 2PZ 0.03180 0.03020 -0.03437 0.06249 -0.10478 97 3S -0.39538 -0.17119 -0.04356 -0.12160 0.01647 98 3PX -0.20282 0.22952 0.12624 0.04210 0.08048 99 3PY 0.14178 -0.14123 -0.03372 0.03737 -0.19406 100 3PZ 0.25422 -0.34019 0.01224 -0.25676 0.14599 101 4XX 0.00569 0.04424 -0.18130 -0.08201 0.29609 102 4YY 0.19793 -0.02603 0.08209 0.05127 -0.22900 103 4ZZ -0.18169 -0.06266 0.14236 -0.10981 0.06599 104 4XY 0.36547 -0.13543 0.03469 -0.26771 0.10884 105 4XZ 0.49488 -0.04803 -0.14899 0.16448 -0.16871 106 4YZ 0.01935 -0.06013 0.19999 -0.19557 0.35002 107 15 H 1S 0.15515 0.09190 -0.03021 0.07510 0.10361 108 2S -0.03955 0.07157 0.02633 0.05468 -0.10491 109 16 H 1S 0.50499 -0.12938 -0.12511 0.03679 -0.22039 110 2S 0.06551 -0.15603 0.02066 -0.11678 0.05506 91 92 93 94 95 V V V V V Eigenvalues -- 2.20765 2.25226 2.25891 2.35240 2.38456 1 1 C 1S -0.01226 0.00568 -0.03097 -0.03048 -0.01336 2 2S -0.08515 0.07211 -0.16041 -0.22070 -0.04646 3 2PX -0.08804 0.00059 -0.07035 -0.02591 0.03414 4 2PY -0.01007 -0.01022 0.05325 -0.04033 0.00729 5 2PZ 0.01786 -0.00631 0.04673 0.03452 -0.04862 6 3S -0.36742 -0.81928 0.55942 0.83619 0.12125 7 3PX 0.15130 -0.02354 0.15398 0.43676 0.16617 8 3PY -0.00600 -0.16091 0.25789 0.27049 0.35040 9 3PZ -0.15386 -0.02787 0.02414 -0.02261 -0.09325 10 4XX 0.18969 0.23365 0.15270 0.30199 0.12307 11 4YY -0.37690 -0.38507 0.02233 -0.03015 -0.25616 12 4ZZ 0.06126 0.09339 -0.25371 -0.33198 0.10920 13 4XY 0.08507 0.12987 -0.34246 0.04194 0.00054 14 4XZ -0.31264 0.00022 -0.38532 -0.07153 -0.35319 15 4YZ -0.25222 -0.24789 0.32646 0.19047 -0.06339 16 2 H 1S 0.12877 0.28501 -0.50890 -0.17276 -0.08401 17 2S 0.07946 0.06874 0.03859 -0.01771 -0.02900 18 3 H 1S 0.20461 0.18624 0.10033 -0.05152 0.18761 19 2S -0.00405 -0.01954 0.00306 0.09970 0.10540 20 4 C 1S -0.03202 -0.02237 -0.01115 0.00448 -0.02337 21 2S -0.40975 -0.44679 0.12460 0.09486 -0.14822 22 2PX 0.24754 0.16902 0.16191 0.11241 0.23315 23 2PY 0.00717 -0.07161 0.30806 0.07356 0.13516 24 2PZ -0.06001 -0.10091 0.00264 -0.07702 -0.07592 25 3S 1.00363 1.14272 -0.05316 -0.61239 0.08866 26 3PX -0.24805 -0.38513 -0.00343 0.05989 0.03931 27 3PY 0.28899 0.25249 0.09828 0.14864 -0.16932 28 3PZ 0.35819 0.28265 -0.00831 -0.13635 0.15452 29 4XX 0.05949 0.05113 0.09633 0.18472 -0.16931 30 4YY -0.17963 0.03634 -0.22056 -0.08588 0.08333 31 4ZZ -0.04570 -0.16198 0.07602 -0.18672 -0.05040 32 4XY 0.22965 0.05132 0.13967 -0.04961 -0.00178 33 4XZ -0.27841 -0.17540 0.11721 0.10520 -0.18809 34 4YZ 0.16143 0.17371 -0.18516 -0.11183 -0.02407 35 5 H 1S 0.00745 -0.12364 0.29448 0.08607 -0.06113 36 2S 0.04076 0.08334 -0.09686 0.06829 -0.10021 37 6 C 1S 0.02601 0.02067 0.00221 0.00182 0.00828 38 2S 0.10652 0.03943 0.14040 0.17706 0.03780 39 2PX -0.04065 0.01195 -0.03024 -0.06806 0.03675 40 2PY -0.00983 0.01703 -0.03793 -0.08417 0.05419 41 2PZ 0.00988 -0.02526 0.01832 -0.02822 -0.03065 42 3S -0.65065 -0.58583 0.02171 -0.28383 -0.21553 43 3PX 0.24717 0.17657 0.36242 0.40597 0.18802 44 3PY 0.33010 0.13061 0.40404 0.17849 -0.22543 45 3PZ -0.35989 -0.13884 -0.04403 -0.46848 -0.40275 46 4XX 0.16820 0.08053 0.32187 -0.22347 -0.16066 47 4YY -0.08241 0.03595 -0.35891 -0.18886 -0.26278 48 4ZZ -0.08172 -0.10217 0.02749 0.35796 0.43068 49 4XY 0.19088 0.21944 -0.32930 0.23761 0.13921 50 4XZ -0.00199 0.04334 -0.18488 0.06008 0.05560 51 4YZ 0.12852 -0.02164 -0.05926 -0.47193 -0.43303 52 7 H 1S 0.12740 0.18054 -0.13875 0.44445 0.39621 53 2S 0.01343 0.06653 -0.03966 0.00213 0.01890 54 8 H 1S 0.07830 0.05301 -0.07036 -0.42589 -0.41659 55 2S -0.16614 -0.05537 -0.05414 -0.02634 0.05125 56 9 C 1S 0.00355 -0.00065 0.02047 -0.01038 0.00821 57 2S 0.07004 -0.13340 0.05499 -0.10764 0.07268 58 2PX 0.00493 -0.02756 -0.00961 0.02387 0.05929 59 2PY -0.05085 0.00932 0.03656 0.00606 0.01067 60 2PZ -0.01684 -0.02381 0.00342 -0.01750 -0.03426 61 3S -0.13933 0.11869 -0.64600 0.14596 -0.15432 62 3PX -0.33855 0.05210 -0.03161 -0.30159 -0.21714 63 3PY 0.03963 -0.06930 0.06366 -0.58714 0.66142 64 3PZ 0.49193 -0.19402 0.43474 0.36087 -0.07243 65 4XX 0.22374 0.38818 0.20908 0.02450 -0.03795 66 4YY -0.22484 -0.24523 0.00785 -0.43664 0.45455 67 4ZZ -0.01823 -0.14574 -0.20755 0.41812 -0.41071 68 4XY 0.23828 -0.17338 -0.03274 -0.24053 0.23860 69 4XZ 0.05871 -0.23176 -0.13113 -0.13623 0.19709 70 4YZ -0.24367 0.33757 -0.15987 -0.28990 0.26055 71 10 H 1S -0.12752 0.23387 0.02891 -0.44423 0.42127 72 2S -0.21053 -0.01375 -0.12993 -0.07736 -0.05300 73 11 H 1S 0.08938 0.15768 0.06031 0.43783 -0.45711 74 2S -0.04074 -0.05365 -0.03112 0.07870 -0.05509 75 12 C 1S 0.00415 -0.00158 -0.02362 0.01724 -0.01088 76 2S 0.19817 -0.41838 -0.28852 0.04809 -0.12185 77 2PX -0.06821 0.18075 -0.08420 0.13722 -0.13890 78 2PY -0.07402 -0.07695 0.08445 -0.15848 0.27986 79 2PZ 0.12315 -0.22833 -0.09273 0.02572 -0.02270 80 3S -0.19453 0.77955 0.85422 0.14867 0.14788 81 3PX -0.46305 0.01070 -0.28484 0.09958 0.06496 82 3PY 0.38294 -0.32996 -0.07048 0.19883 -0.06657 83 3PZ -0.04357 0.23490 0.11217 0.15337 0.27534 84 4XX 0.24604 -0.05320 -0.02859 0.25296 0.01843 85 4YY 0.10588 -0.02990 0.13833 -0.18789 -0.22801 86 4ZZ -0.28722 0.10084 -0.19730 0.07264 0.11349 87 4XY 0.18442 -0.01998 0.00262 -0.01970 -0.15762 88 4XZ -0.03715 -0.23898 -0.27101 0.14057 0.11868 89 4YZ 0.05450 -0.19536 -0.15227 -0.04073 -0.03044 90 13 H 1S 0.16335 -0.22950 -0.09244 0.02900 0.03987 91 2S -0.00891 0.09363 -0.00372 0.01501 0.02752 92 14 C 1S -0.01551 0.02328 0.00257 0.01738 -0.02266 93 2S -0.10549 0.14267 0.02504 0.11196 -0.08342 94 2PX 0.00170 0.02328 0.02461 -0.03894 -0.03153 95 2PY -0.02423 0.02117 0.02577 -0.02051 0.00163 96 2PZ 0.05172 -0.06510 0.02150 0.00754 -0.03124 97 3S 0.77580 -0.94701 -0.31929 -0.28649 0.16429 98 3PX 0.04893 0.28149 0.08742 0.18736 -0.29906 99 3PY 0.10846 -0.15193 0.10267 -0.33144 0.19433 100 3PZ 0.00447 -0.16766 -0.05282 -0.22480 0.00121 101 4XX -0.31934 0.18440 -0.22872 0.26183 0.01934 102 4YY -0.04134 0.23686 0.40235 -0.38546 -0.07151 103 4ZZ 0.38125 -0.40460 -0.20535 0.15775 -0.00350 104 4XY 0.03880 -0.00816 0.07656 0.01568 -0.26912 105 4XZ -0.41452 0.23086 0.13226 0.08085 0.21156 106 4YZ -0.07256 0.39971 0.00579 0.14058 -0.36331 107 15 H 1S -0.39042 0.52928 0.12957 0.09018 -0.11641 108 2S 0.05143 0.02967 0.06415 0.05740 0.03839 109 16 H 1S -0.16876 -0.02597 0.15800 -0.09156 0.12204 110 2S -0.03839 -0.01181 -0.01798 -0.12741 0.07879 96 97 98 99 100 V V V V V Eigenvalues -- 2.44547 2.50471 2.51709 2.58185 2.62381 1 1 C 1S -0.00658 0.00709 0.03651 -0.03384 -0.00020 2 2S -0.02097 0.04633 0.08858 0.00195 0.00766 3 2PX -0.04117 -0.00170 -0.08881 0.19925 -0.04918 4 2PY 0.02291 -0.00410 -0.02870 0.02962 0.02342 5 2PZ -0.08611 0.05801 0.05702 -0.02941 0.00306 6 3S 0.26236 -0.16538 -1.47318 1.14698 0.09751 7 3PX -0.00975 -0.05274 -0.40861 0.49351 -0.04404 8 3PY 0.06271 -0.08667 -0.25880 0.19881 -0.24697 9 3PZ -0.19475 0.06633 0.15775 -0.11985 -0.03294 10 4XX -0.45043 0.15045 0.04619 0.33895 -0.18831 11 4YY 0.12384 -0.04625 -0.21125 0.04119 0.17802 12 4ZZ 0.30860 -0.10751 0.24030 -0.42764 -0.02524 13 4XY 0.12333 -0.20094 -0.27956 0.29992 0.24584 14 4XZ -0.42861 0.18175 0.21342 -0.02489 0.11015 15 4YZ -0.15515 0.07714 -0.00679 -0.01105 -0.02131 16 2 H 1S -0.01801 -0.04233 0.05729 0.02070 0.14089 17 2S -0.00678 0.05378 0.14577 -0.06103 -0.00689 18 3 H 1S -0.07224 0.07633 0.27058 -0.19625 -0.20814 19 2S 0.00212 -0.03827 -0.02797 0.07281 -0.06999 20 4 C 1S 0.01389 -0.01276 -0.07358 0.04556 0.01782 21 2S 0.01366 -0.11950 -0.14990 0.06544 0.06220 22 2PX 0.01136 -0.06542 0.01924 0.16107 -0.12141 23 2PY -0.05804 0.02331 0.13492 -0.05176 -0.11779 24 2PZ 0.08466 0.00811 0.01449 -0.10059 0.02772 25 3S -0.37038 0.63084 2.39744 -1.70020 -0.25565 26 3PX 0.14640 0.18823 -0.37263 0.32421 0.07783 27 3PY -0.13411 0.14237 0.72384 -0.38135 -0.03184 28 3PZ 0.04534 -0.06355 0.37313 -0.26593 -0.00525 29 4XX -0.42274 0.25943 0.03470 0.08319 -0.00210 30 4YY -0.01829 -0.08694 0.39661 -0.26906 -0.04872 31 4ZZ 0.47217 -0.12944 -0.49702 0.12703 0.07835 32 4XY 0.04723 -0.01154 0.04768 0.03932 0.12431 33 4XZ -0.38369 0.17120 -0.22391 0.54161 0.03149 34 4YZ -0.29397 0.27466 0.31934 0.05264 -0.27854 35 5 H 1S 0.05278 -0.08980 -0.27338 0.21260 0.18724 36 2S -0.05938 -0.07179 0.24016 -0.17366 -0.09753 37 6 C 1S -0.02390 -0.00784 0.06000 -0.02998 0.05032 38 2S 0.06444 0.15824 0.13743 -0.11918 -0.08344 39 2PX 0.07076 0.08607 0.06750 -0.02834 -0.21106 40 2PY -0.07080 -0.01543 0.16156 -0.09103 0.01937 41 2PZ 0.06997 0.02194 -0.02262 0.02024 -0.12526 42 3S 0.48937 -0.13155 -1.56695 1.05028 -0.88823 43 3PX 0.07329 -0.01147 0.29690 -0.25671 -0.85018 44 3PY -0.08591 0.27217 0.70258 -0.24089 -0.11053 45 3PZ 0.21262 0.18449 -0.16259 -0.10758 -0.25444 46 4XX 0.17542 0.33386 -0.19997 0.01573 -0.34818 47 4YY 0.06718 -0.11186 -0.15950 -0.02166 0.47084 48 4ZZ -0.32672 -0.31343 0.46161 -0.03616 0.02093 49 4XY -0.01956 -0.10441 -0.45329 0.50548 0.04678 50 4XZ 0.16251 -0.00456 -0.06025 0.11615 -0.68126 51 4YZ -0.08394 0.35813 0.09841 0.16791 -0.04030 52 7 H 1S -0.00378 -0.20360 -0.08920 0.10872 -0.17118 53 2S -0.07703 -0.03902 0.07530 -0.22545 0.00736 54 8 H 1S 0.18600 0.28557 -0.06632 -0.03167 -0.03826 55 2S 0.00145 -0.06512 -0.00877 -0.12790 0.04538 56 9 C 1S 0.04632 0.01120 0.01968 0.03902 -0.05422 57 2S -0.06507 0.09092 0.12622 0.14681 0.11913 58 2PX -0.02038 0.02231 -0.15563 -0.05557 -0.22349 59 2PY 0.09605 -0.02033 0.05379 0.07777 -0.00261 60 2PZ 0.12160 0.02396 0.00946 0.07581 -0.13959 61 3S -1.02905 -0.23139 -0.62197 -1.26773 0.91854 62 3PX -0.08914 0.18621 -0.45170 -0.43609 -0.68517 63 3PY 0.14931 0.25633 0.24685 0.34571 0.23222 64 3PZ 0.32527 0.18661 0.18964 0.12060 -0.34850 65 4XX -0.13382 0.17014 -0.08929 -0.18655 0.61189 66 4YY -0.01552 0.10244 -0.18518 0.08006 -0.53953 67 4ZZ 0.29204 -0.29515 0.29186 0.14811 -0.25633 68 4XY 0.16614 0.20323 0.21722 0.55708 0.00189 69 4XZ -0.15560 -0.20251 0.26508 0.15235 0.48596 70 4YZ -0.30253 -0.12421 -0.24367 0.04723 -0.04190 71 10 H 1S -0.22927 0.06249 -0.13550 0.02086 0.16797 72 2S 0.06682 -0.02520 0.07492 0.15985 -0.03163 73 11 H 1S 0.08187 -0.14382 0.09541 -0.11028 0.10129 74 2S 0.00899 -0.12735 -0.08815 0.14853 -0.09306 75 12 C 1S -0.03655 -0.01244 -0.05532 -0.05710 -0.00828 76 2S -0.12211 0.06703 -0.10075 -0.11090 -0.19599 77 2PX 0.04255 0.03410 -0.06856 -0.05108 -0.10575 78 2PY -0.04296 0.03206 -0.02400 0.00286 0.17652 79 2PZ 0.06168 0.04757 0.11952 0.10277 -0.01394 80 3S 1.47278 0.09716 1.80824 1.85295 0.09937 81 3PX -0.18552 -0.03992 -0.14725 -0.20260 -0.08418 82 3PY -0.08608 0.13921 -0.17502 -0.24131 0.09895 83 3PZ 0.48220 -0.00682 0.41617 0.67306 -0.01307 84 4XX 0.09113 0.49929 -0.15943 -0.32023 0.18806 85 4YY -0.26142 -0.60803 -0.03968 0.07633 -0.29367 86 4ZZ 0.19188 0.03095 0.18494 0.22597 0.10912 87 4XY -0.29108 -0.26441 -0.16971 -0.25924 0.06985 88 4XZ -0.20653 0.21043 -0.32473 -0.34001 -0.09567 89 4YZ -0.13672 -0.21727 -0.18409 -0.10529 -0.18403 90 13 H 1S -0.18198 -0.02941 -0.26682 -0.21771 -0.15133 91 2S 0.15551 -0.00290 0.11388 0.23025 0.02408 92 14 C 1S 0.03010 -0.00014 0.03116 0.03035 -0.00732 93 2S 0.11813 -0.03131 0.10874 -0.01531 0.01207 94 2PX -0.00858 -0.06667 0.03356 0.08726 -0.06168 95 2PY -0.06700 -0.07373 -0.06957 -0.10680 0.07174 96 2PZ 0.01416 -0.04916 0.03156 0.04853 -0.06891 97 3S -1.02089 0.09775 -1.16940 -1.13717 0.16574 98 3PX 0.25113 -0.16223 0.24578 0.23448 -0.18959 99 3PY -0.37662 -0.02772 -0.36388 -0.33992 0.18813 100 3PZ -0.08349 -0.02961 0.12845 0.05345 0.08759 101 4XX 0.19983 0.32451 -0.06462 -0.04068 -0.10346 102 4YY -0.22094 -0.48019 -0.02405 0.02882 0.04816 103 4ZZ 0.06950 0.16460 0.13702 0.08944 0.08576 104 4XY 0.18796 -0.23442 0.40143 0.36899 -0.08065 105 4XZ 0.24260 0.24929 0.16329 0.10478 0.20752 106 4YZ 0.04955 -0.08062 -0.07719 -0.06274 -0.25879 107 15 H 1S 0.12064 -0.01419 -0.02383 -0.01268 -0.11094 108 2S 0.09900 -0.01099 0.08161 0.09939 0.02077 109 16 H 1S 0.14131 -0.00710 0.27705 0.22407 0.15897 110 2S -0.06938 0.04014 -0.03729 -0.03350 0.06506 101 102 103 104 105 V V V V V Eigenvalues -- 2.79504 2.80842 2.89534 2.91158 4.12433 1 1 C 1S -0.00464 -0.04613 0.01316 0.01302 -0.24954 2 2S 0.01531 0.32835 -0.08965 -0.13703 1.75430 3 2PX 0.05421 0.67306 -0.19431 -0.22022 0.06107 4 2PY 0.01654 0.19432 -0.00933 0.02368 0.02742 5 2PZ -0.01147 -0.27740 0.09241 0.11765 -0.02721 6 3S 0.30133 2.10627 -0.62351 -0.37605 0.41011 7 3PX 0.18390 1.09087 -0.23671 -0.10467 -0.21527 8 3PY -0.05142 -0.00249 -0.25019 -0.43478 -0.12341 9 3PZ -0.08866 -0.54472 0.04715 -0.06917 0.08100 10 4XX 0.07865 0.62687 -0.21654 -0.27093 -0.99055 11 4YY -0.01274 -0.31526 0.21617 0.33374 -1.00715 12 4ZZ -0.05857 -0.24881 -0.00858 -0.06315 -0.96912 13 4XY 0.08009 0.53275 0.21648 0.45844 0.00158 14 4XZ -0.00457 -0.46740 0.24581 0.34281 0.01300 15 4YZ -0.02907 -0.23241 -0.06634 -0.17047 -0.01539 16 2 H 1S 0.03238 0.14683 0.15739 0.29434 0.12660 17 2S 0.05684 0.13103 0.03376 0.08084 -0.21234 18 3 H 1S -0.03996 -0.12760 -0.15046 -0.29593 0.10837 19 2S 0.00836 0.02867 -0.00411 -0.01720 -0.28036 20 4 C 1S -0.00684 0.03306 -0.04400 -0.06034 -0.24899 21 2S -0.03887 -0.28842 0.12660 0.04168 1.63393 22 2PX 0.06123 0.61542 -0.09797 -0.11431 -0.06906 23 2PY 0.02511 0.20180 0.00882 0.02824 -0.00556 24 2PZ -0.01104 -0.25566 0.05018 0.06137 0.03249 25 3S 0.13635 -1.53738 1.03969 1.41360 0.71425 26 3PX 0.33748 1.46691 -0.25190 0.08298 -0.20874 27 3PY 0.29533 0.73809 0.28708 0.73685 -0.06521 28 3PZ -0.09993 -0.50673 0.22796 0.13831 0.06579 29 4XX -0.05779 -0.88911 0.11069 0.07697 -0.93178 30 4YY 0.08735 0.75431 0.00101 0.18749 -0.92269 31 4ZZ -0.06429 0.10983 -0.26412 -0.39496 -0.95684 32 4XY 0.06685 -0.06434 0.48762 0.85581 0.04187 33 4XZ 0.09062 0.62358 -0.05536 0.00158 -0.02591 34 4YZ 0.05776 0.10628 -0.15416 -0.21916 -0.01125 35 5 H 1S -0.00611 0.00164 0.18582 0.28764 0.14133 36 2S -0.01464 -0.03641 -0.02340 -0.07182 -0.22542 37 6 C 1S 0.00757 0.02657 0.03433 0.02247 -0.19252 38 2S 0.10901 -0.09100 -0.02703 -0.12976 1.07388 39 2PX 0.05830 0.06521 0.02356 0.19028 -0.01749 40 2PY 0.01181 0.14386 0.11389 0.24634 -0.04039 41 2PZ 0.02533 -0.00927 -0.01366 0.06487 0.01248 42 3S -0.31595 -0.63145 -0.57643 -0.45329 0.70536 43 3PX -0.00630 -0.04540 0.08305 0.52838 0.07899 44 3PY 0.40370 0.40239 0.24414 0.55144 -0.06290 45 3PZ 0.04980 0.22733 -0.11616 0.22216 -0.05679 46 4XX 0.00359 0.02781 0.07565 0.44368 -0.68951 47 4YY -0.07977 -0.04440 -0.20085 -0.53652 -0.62248 48 4ZZ 0.04059 0.09351 0.20333 0.17856 -0.73589 49 4XY -0.03312 -0.44005 -0.09069 -0.20763 0.04315 50 4XZ 0.07751 -0.09547 -0.13346 0.10958 0.06832 51 4YZ 0.08841 0.09173 -0.08831 -0.09942 -0.00338 52 7 H 1S -0.03054 -0.19227 0.00519 -0.01570 0.08251 53 2S -0.11573 -0.04076 -0.01766 0.02509 -0.12060 54 8 H 1S 0.07292 0.06193 -0.08653 -0.01091 0.07268 55 2S -0.09287 0.03499 0.03792 0.00178 -0.23051 56 9 C 1S 0.02634 -0.00816 0.04635 -0.00009 -0.17007 57 2S -0.07094 -0.03610 -0.07865 0.14559 0.98580 58 2PX -0.10829 -0.00267 -0.20292 0.17854 -0.00185 59 2PY 0.08609 -0.02352 0.12197 -0.08471 -0.02187 60 2PZ 0.06722 -0.01008 0.14117 -0.04801 -0.01931 61 3S -0.54125 0.45984 -0.99221 -0.05795 0.52330 62 3PX -0.22669 0.21351 -0.48830 0.53970 0.08298 63 3PY -0.08545 -0.07034 0.35497 -0.15756 0.12219 64 3PZ 0.44096 -0.12939 0.31646 0.09617 0.00920 65 4XX -0.18980 0.03776 -0.00163 -0.12325 -0.56377 66 4YY -0.06206 -0.00425 0.23101 0.05944 -0.66550 67 4ZZ 0.31666 -0.03164 -0.10912 0.00093 -0.62162 68 4XY 0.24938 -0.16464 0.19388 -0.11017 -0.04537 69 4XZ 0.04481 -0.00155 0.40576 -0.40636 0.00146 70 4YZ -0.22408 -0.07976 -0.22241 0.15064 0.03383 71 10 H 1S -0.20989 -0.02803 0.03035 0.02441 0.09936 72 2S -0.09457 0.03213 0.00564 -0.05435 -0.17895 73 11 H 1S 0.06132 0.01836 -0.07749 0.00249 0.06022 74 2S -0.01008 -0.09740 0.01345 -0.06161 -0.23300 75 12 C 1S 0.03129 0.00000 -0.06829 0.03104 -0.16209 76 2S -0.27255 0.28851 0.05237 -0.06697 1.05224 77 2PX -0.33244 0.02007 0.04907 0.01343 -0.00712 78 2PY 0.59198 -0.09823 -0.12289 0.01816 0.01185 79 2PZ -0.17696 0.02016 0.08807 -0.04387 0.00848 80 3S -1.52888 -0.50615 1.69335 -0.59827 0.43621 81 3PX -0.94154 0.24226 -0.48836 0.15542 0.04964 82 3PY 1.43274 -0.02926 0.07062 -0.04687 -0.13497 83 3PZ -0.25721 -0.21320 0.65794 -0.34412 0.06648 84 4XX 0.30375 0.02293 0.20121 -0.08897 -0.61348 85 4YY -0.62893 -0.00668 0.20354 -0.08331 -0.61926 86 4ZZ 0.27203 -0.13989 -0.56754 0.25610 -0.62204 87 4XY 0.42282 -0.06325 -0.74275 0.35336 -0.01122 88 4XZ -0.47972 0.11987 -0.16005 0.14319 -0.03896 89 4YZ 0.73886 -0.03053 0.35228 -0.23698 0.02611 90 13 H 1S 0.01646 0.06484 0.29003 -0.15552 0.08172 91 2S -0.09250 -0.06152 -0.03649 -0.00524 -0.08569 92 14 C 1S -0.04711 -0.00126 0.01717 -0.00673 -0.09625 93 2S 0.35146 -0.02647 -0.16549 0.06275 0.69532 94 2PX -0.35838 0.01097 0.08867 -0.02220 -0.02895 95 2PY 0.63889 -0.05761 -0.24306 0.08563 0.06694 96 2PZ -0.21208 0.01759 0.15911 -0.06467 -0.01402 97 3S 2.10792 0.11796 -0.57982 0.21957 0.06349 98 3PX -0.36077 -0.05548 0.35966 -0.14005 0.06933 99 3PY 0.98945 -0.02355 -0.23941 0.07061 -0.11187 100 3PZ -0.60680 0.07731 -0.30210 0.14124 -0.00965 101 4XX -0.05217 0.05812 0.32897 -0.14875 -0.37482 102 4YY 0.57217 -0.11966 -0.12492 0.01482 -0.34783 103 4ZZ -0.46991 0.02423 -0.19996 0.12378 -0.39343 104 4XY -0.71230 0.00235 -0.11571 0.08706 -0.01235 105 4XZ 0.18944 -0.04747 -0.20050 0.08427 0.01761 106 4YZ -0.21324 0.09427 0.59293 -0.29119 -0.01137 107 15 H 1S 0.16505 -0.00248 0.29832 -0.15514 0.05005 108 2S 0.12780 -0.06556 0.09107 -0.03386 -0.05786 109 16 H 1S -0.14491 -0.04720 -0.30017 0.14416 0.04488 110 2S 0.03143 0.01937 -0.03090 -0.00138 -0.11810 106 107 108 109 110 V V V V V Eigenvalues -- 4.14803 4.19064 4.34162 4.42719 4.50698 1 1 C 1S 0.21576 -0.27398 -0.16801 0.11900 0.02206 2 2S -1.40012 1.65673 0.87635 -0.60227 -0.19214 3 2PX -0.01607 -0.13529 -0.26477 0.18043 0.08493 4 2PY -0.00190 -0.04744 -0.07282 0.03439 -0.00443 5 2PZ 0.00043 0.05807 0.09530 -0.07472 -0.05311 6 3S -0.91240 1.31889 1.10691 -1.25135 -0.04838 7 3PX -0.02807 0.07208 0.14281 -0.26144 0.05637 8 3PY 0.07887 0.05508 0.11406 -0.17943 0.04524 9 3PZ 0.06194 -0.03354 0.00701 0.05879 0.00613 10 4XX 0.85552 -1.18107 -0.84900 0.61496 0.20368 11 4YY 0.84561 -1.04183 -0.61401 0.43752 0.10055 12 4ZZ 0.82990 -1.06075 -0.64628 0.45151 0.09723 13 4XY 0.01478 -0.05663 -0.06871 0.02130 -0.00213 14 4XZ -0.00696 0.06971 0.12490 -0.11549 -0.08686 15 4YZ -0.00022 0.02605 0.03403 -0.00185 0.01686 16 2 H 1S -0.08585 0.08131 0.03051 -0.02057 -0.03916 17 2S 0.16901 -0.29024 -0.22409 0.17332 0.00281 18 3 H 1S -0.07326 0.09535 0.05519 -0.03292 -0.00794 19 2S 0.23953 -0.23993 -0.13546 0.09551 0.06436 20 4 C 1S 0.10977 0.05602 0.27996 -0.26404 -0.11361 21 2S -0.74168 -0.28404 -1.54984 1.42730 0.79807 22 2PX 0.11963 -0.21674 -0.15952 0.13534 0.04296 23 2PY 0.05431 -0.08327 -0.01617 -0.05433 -0.05612 24 2PZ -0.02535 0.08170 0.10076 -0.08795 -0.02998 25 3S -0.16779 -0.24887 -1.29057 2.11834 0.76775 26 3PX -0.22676 0.26911 0.02829 -0.18297 0.14682 27 3PY -0.26709 0.15173 0.03802 0.23529 0.23474 28 3PZ -0.00894 -0.05980 -0.06829 0.19682 -0.02122 29 4XX 0.38769 0.38874 1.27887 -1.12856 -0.56765 30 4YY 0.41618 0.12073 1.01675 -1.12897 -0.61445 31 4ZZ 0.42828 0.22243 1.07938 -0.97808 -0.42769 32 4XY 0.00330 -0.00565 0.07599 -0.13779 -0.14415 33 4XZ 0.01959 -0.08865 -0.14738 0.07418 0.00963 34 4YZ -0.00713 -0.01091 -0.02995 0.01965 0.02019 35 5 H 1S -0.00657 -0.02871 -0.08222 0.08365 0.00193 36 2S -0.05256 0.00624 0.29183 -0.26277 -0.05100 37 6 C 1S -0.01249 0.22636 0.14767 0.21593 0.32948 38 2S 0.08156 -1.20672 -0.53920 -1.11183 -1.82978 39 2PX 0.03025 -0.01771 0.05465 -0.01413 0.02897 40 2PY 0.01773 -0.01274 0.02606 -0.10492 -0.07963 41 2PZ 0.00303 -0.00525 0.01429 -0.00940 0.03830 42 3S 0.12706 -1.03838 -1.20255 -1.44504 -2.54022 43 3PX -0.21336 0.09310 -0.32874 0.15904 -0.09892 44 3PY -0.11358 0.06806 0.04749 0.19543 0.09935 45 3PZ 0.00484 0.00461 -0.07740 0.06093 -0.09781 46 4XX -0.03459 0.78476 0.51913 0.75324 1.40361 47 4YY -0.08834 0.83613 0.34847 0.98911 1.32466 48 4ZZ -0.03995 0.84749 0.55787 0.75794 1.25093 49 4XY -0.00984 0.00112 -0.04614 0.08647 0.05112 50 4XZ 0.01528 -0.05170 0.04468 -0.03604 0.11897 51 4YZ -0.00950 -0.00261 -0.02040 0.01822 0.01534 52 7 H 1S 0.00065 -0.05754 0.00156 -0.03818 -0.02106 53 2S -0.06301 0.24326 0.10044 0.22431 0.39766 54 8 H 1S 0.00378 -0.07444 -0.02491 -0.00401 -0.01105 55 2S 0.03162 0.23204 0.24290 0.23137 0.35495 56 9 C 1S -0.09097 0.22479 -0.15433 0.20883 -0.33134 57 2S 0.49612 -1.19532 0.57917 -1.06200 1.84164 58 2PX 0.04075 0.02026 0.07587 0.04536 0.00686 59 2PY -0.01752 -0.01081 0.00498 -0.07147 0.04191 60 2PZ -0.00238 -0.00293 -0.00036 -0.05348 0.07933 61 3S 0.26919 -1.04717 1.16409 -1.49169 2.55850 62 3PX -0.15234 -0.12598 -0.36210 -0.16683 -0.09363 63 3PY 0.09275 0.02239 -0.09951 0.26611 -0.06867 64 3PZ -0.11133 0.04888 -0.16359 0.06751 -0.08603 65 4XX -0.29637 0.77684 -0.52200 0.79772 -1.45531 66 4YY -0.34262 0.85612 -0.51287 0.79381 -1.24508 67 4ZZ -0.31481 0.81372 -0.47078 0.81660 -1.30299 68 4XY -0.02153 0.03017 -0.05069 -0.08846 0.06364 69 4XZ -0.03056 -0.04167 -0.10877 -0.15720 -0.05157 70 4YZ 0.04527 -0.00486 0.05026 0.06661 -0.04680 71 10 H 1S 0.03544 -0.06633 -0.03173 -0.00206 0.01346 72 2S 0.00540 0.23012 -0.13078 0.25149 -0.41270 73 11 H 1S 0.03288 -0.06641 0.04479 -0.01894 0.01970 74 2S -0.08964 0.24139 -0.11957 0.12060 -0.38076 75 12 C 1S -0.20732 0.05842 -0.28147 -0.27462 0.11924 76 2S 1.33233 -0.29361 1.52744 1.50283 -0.81078 77 2PX 0.09564 0.11662 -0.05439 0.00552 -0.01703 78 2PY -0.13244 -0.18818 0.18347 0.10776 -0.03347 79 2PZ 0.04857 0.04201 -0.08723 -0.10911 0.07656 80 3S 0.60642 -0.26076 1.56107 1.92217 -0.88966 81 3PX -0.08153 -0.21418 0.10905 -0.27878 0.14187 82 3PY -0.03094 0.25626 -0.24625 0.01255 -0.06786 83 3PZ 0.11471 0.00438 0.12481 0.23279 -0.17128 84 4XX -0.77657 0.20892 -1.08324 -1.10478 0.59485 85 4YY -0.70495 0.31552 -1.22573 -1.22805 0.55742 86 4ZZ -0.78498 0.21680 -1.05157 -1.04196 0.50690 87 4XY -0.06798 -0.04866 0.11549 0.18662 -0.14786 88 4XZ 0.00310 0.07925 -0.04371 0.03220 -0.06289 89 4YZ -0.02893 -0.11008 0.11797 -0.01087 0.06790 90 13 H 1S 0.09511 -0.03779 0.10639 0.05244 -0.01628 91 2S -0.12546 0.04259 -0.27480 -0.22825 0.04281 92 14 C 1S -0.33614 -0.24886 0.18359 0.09289 -0.02474 93 2S 2.25118 1.50100 -0.91599 -0.49102 0.19027 94 2PX -0.00405 0.06585 -0.13596 -0.09350 0.01454 95 2PY 0.00897 -0.11913 0.22563 0.18814 -0.07601 96 2PZ 0.00457 0.03194 -0.07316 -0.08209 0.04871 97 3S 0.93575 1.24215 -1.48280 -0.84255 0.21312 98 3PX 0.13819 -0.04416 0.23757 0.14689 0.02784 99 3PY -0.15298 0.08493 -0.25145 -0.11879 0.01186 100 3PZ -0.02636 -0.01582 -0.02286 -0.04373 -0.02159 101 4XX -1.32502 -0.97735 0.70123 0.35523 -0.09261 102 4YY -1.34922 -1.06249 0.85919 0.51428 -0.18094 103 4ZZ -1.32907 -0.94199 0.67751 0.38347 -0.14112 104 4XY 0.04646 0.07771 -0.11489 -0.10876 0.04800 105 4XZ 0.00754 -0.02634 0.05105 0.03238 -0.00469 106 4YZ 0.02484 0.03883 -0.08024 -0.12031 0.08248 107 15 H 1S 0.15208 0.07448 -0.01452 -0.02498 0.03698 108 2S -0.29233 -0.26081 0.24754 0.15189 -0.01134 109 16 H 1S 0.13329 0.08476 -0.05478 -0.03158 0.00314 110 2S -0.37231 -0.22689 0.11674 0.07808 -0.06503 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05381 2 2S -0.06290 0.31846 3 2PX -0.00308 0.00344 0.40832 4 2PY -0.00096 0.00056 0.01213 0.40912 5 2PZ 0.00106 -0.00134 -0.03270 0.01406 0.35314 6 3S -0.16240 0.26274 0.00702 0.01358 -0.00092 7 3PX 0.00693 -0.01826 0.16900 -0.00281 0.03553 8 3PY 0.00101 -0.00342 -0.00686 0.15493 -0.02242 9 3PZ -0.00311 0.00788 0.03422 -0.02197 0.22287 10 4XX -0.01777 -0.00267 0.00989 0.00321 0.00587 11 4YY -0.02107 0.00333 -0.01607 -0.01130 0.00348 12 4ZZ -0.01337 -0.01261 -0.00428 0.00569 -0.00516 13 4XY -0.00075 0.00184 0.00577 -0.01646 -0.00879 14 4XZ 0.00337 -0.00747 0.00147 -0.00922 0.00639 15 4YZ -0.00254 0.00518 -0.00622 0.00381 0.00805 16 2 H 1S -0.06029 0.11636 -0.14700 0.18427 0.11838 17 2S -0.01290 0.03403 -0.12225 0.16345 0.10189 18 3 H 1S -0.06055 0.11761 -0.10126 -0.24413 -0.01482 19 2S -0.01410 0.03689 -0.08017 -0.21150 -0.01708 20 4 C 1S 0.02127 -0.04145 -0.07963 -0.02028 0.03303 21 2S -0.04227 0.07312 0.15962 0.04002 -0.06745 22 2PX 0.08112 -0.15729 -0.19409 -0.09353 0.22361 23 2PY 0.01613 -0.03132 -0.08729 0.03126 -0.03163 24 2PZ -0.03478 0.06739 0.22441 -0.03038 0.20533 25 3S -0.00447 0.02220 0.09284 0.01999 -0.02874 26 3PX 0.01381 -0.03581 -0.01339 -0.02156 0.10372 27 3PY 0.00450 -0.01124 -0.04217 0.01875 -0.02194 28 3PZ -0.00600 0.01522 0.10020 -0.03997 0.15771 29 4XX -0.00393 0.00689 -0.00356 0.00476 -0.00826 30 4YY 0.00331 -0.00751 -0.00868 -0.00883 0.00424 31 4ZZ 0.00130 -0.00292 -0.00218 -0.00044 0.01010 32 4XY -0.00208 0.00411 0.00416 -0.01163 -0.00362 33 4XZ 0.00293 -0.00537 -0.00700 -0.00311 -0.00842 34 4YZ 0.00137 -0.00296 -0.00533 0.00464 -0.00273 35 5 H 1S 0.01393 -0.03045 -0.03504 0.00827 0.01888 36 2S 0.01750 -0.03591 -0.07252 0.02271 0.04282 37 6 C 1S -0.00408 0.00755 0.00830 0.01165 -0.00185 38 2S 0.00929 -0.01895 -0.02341 -0.02549 0.00454 39 2PX -0.01335 0.03212 0.01806 0.03107 -0.01499 40 2PY -0.00982 0.02079 0.03993 0.01584 -0.00736 41 2PZ 0.00462 -0.01096 -0.01785 -0.00206 -0.02986 42 3S 0.00836 -0.01404 -0.01693 -0.07262 -0.00972 43 3PX -0.00455 0.01120 0.00015 0.01308 0.01138 44 3PY -0.00259 0.00457 0.03099 0.01404 0.00423 45 3PZ 0.00109 -0.00254 0.00991 0.00074 -0.00551 46 4XX -0.00119 0.00238 0.00153 0.00439 -0.00725 47 4YY 0.00071 -0.00160 0.00069 -0.00154 0.00374 48 4ZZ -0.00036 0.00070 0.00134 -0.00047 0.00232 49 4XY -0.00137 0.00277 0.00474 0.00341 -0.00317 50 4XZ -0.00004 0.00010 -0.00343 0.00108 -0.00620 51 4YZ 0.00118 -0.00244 -0.00759 0.00036 -0.00723 52 7 H 1S 0.00830 -0.01877 -0.01724 -0.01680 0.00070 53 2S 0.00701 -0.01602 -0.03601 -0.00043 0.00960 54 8 H 1S -0.00502 0.01182 0.03216 -0.00385 0.03664 55 2S -0.00840 0.01826 0.05619 0.00595 0.05719 56 9 C 1S 0.00140 -0.00304 0.00253 -0.00503 0.01365 57 2S -0.00305 0.00734 -0.00304 0.01050 -0.02722 58 2PX 0.00537 -0.01334 0.01061 -0.02088 0.05188 59 2PY 0.00102 -0.00192 0.00027 -0.00056 0.01355 60 2PZ 0.00368 -0.00907 -0.00309 -0.00945 0.01888 61 3S -0.00718 0.01318 -0.01758 0.03510 -0.08837 62 3PX 0.00183 -0.00465 0.01512 -0.01430 0.03812 63 3PY -0.00118 0.00306 0.00097 0.00871 -0.00697 64 3PZ 0.00513 -0.01122 -0.01847 -0.01432 0.00568 65 4XX 0.00050 -0.00091 -0.00100 -0.00102 0.00035 66 4YY 0.00022 -0.00045 0.00069 -0.00044 0.00255 67 4ZZ -0.00034 0.00080 0.00103 0.00088 -0.00054 68 4XY 0.00048 -0.00098 -0.00084 -0.00128 0.00280 69 4XZ -0.00009 0.00037 -0.00021 0.00040 -0.00027 70 4YZ 0.00031 -0.00062 -0.00087 -0.00058 0.00055 71 10 H 1S -0.00096 0.00163 0.00090 0.00309 -0.00578 72 2S -0.00293 0.00619 0.02409 0.00374 0.02587 73 11 H 1S 0.00195 -0.00426 -0.00079 -0.00502 0.01690 74 2S 0.00459 -0.00981 -0.00038 -0.01871 0.04147 75 12 C 1S -0.00014 0.00007 0.00006 0.00056 0.00114 76 2S -0.00068 0.00072 0.00337 -0.00092 -0.00419 77 2PX 0.00142 -0.00192 -0.00547 -0.00144 0.00745 78 2PY 0.00203 -0.00397 -0.00191 -0.00428 0.00567 79 2PZ 0.00067 -0.00125 0.00126 -0.00215 0.00536 80 3S 0.00514 -0.00907 -0.02030 -0.00540 -0.00763 81 3PX -0.00049 0.00083 -0.00004 -0.00020 0.00154 82 3PY 0.00191 -0.00401 -0.00041 -0.00663 0.00770 83 3PZ 0.00094 -0.00123 -0.00216 -0.00127 0.00380 84 4XX -0.00026 0.00058 -0.00004 0.00084 -0.00143 85 4YY -0.00008 0.00000 0.00053 -0.00039 0.00063 86 4ZZ -0.00008 0.00001 0.00041 -0.00021 0.00009 87 4XY 0.00017 -0.00041 -0.00002 -0.00036 0.00113 88 4XZ -0.00002 0.00005 -0.00016 0.00021 0.00038 89 4YZ 0.00013 -0.00032 0.00002 -0.00042 0.00084 90 13 H 1S 0.00021 -0.00055 -0.00073 -0.00083 -0.00116 91 2S -0.00042 0.00096 0.00179 0.00109 0.00198 92 14 C 1S 0.00029 -0.00072 -0.00023 -0.00062 0.00109 93 2S -0.00067 0.00165 -0.00014 0.00117 -0.00431 94 2PX 0.00090 -0.00094 -0.00496 0.00202 -0.00042 95 2PY -0.00047 0.00165 -0.00299 0.00382 -0.00305 96 2PZ 0.00058 -0.00053 -0.00526 0.00187 -0.00383 97 3S -0.00129 0.00234 0.00668 0.00124 0.00242 98 3PX 0.00079 -0.00044 -0.00941 0.00385 -0.00824 99 3PY -0.00075 0.00191 0.00105 0.00341 -0.00136 100 3PZ -0.00035 0.00102 -0.00280 0.00372 -0.00726 101 4XX 0.00001 -0.00007 0.00008 -0.00005 0.00012 102 4YY 0.00009 -0.00014 -0.00018 -0.00019 0.00015 103 4ZZ -0.00002 0.00004 -0.00017 0.00001 -0.00053 104 4XY 0.00007 -0.00010 -0.00041 0.00005 0.00009 105 4XZ -0.00002 0.00002 -0.00003 0.00009 -0.00010 106 4YZ 0.00005 -0.00013 0.00005 -0.00016 0.00038 107 15 H 1S 0.00000 0.00025 -0.00176 0.00059 -0.00325 108 2S 0.00041 -0.00060 -0.00158 -0.00101 0.00182 109 16 H 1S 0.00011 -0.00028 0.00147 -0.00092 0.00174 110 2S 0.00008 -0.00051 0.00361 -0.00145 0.00362 6 7 8 9 10 6 3S 0.22842 7 3PX -0.01267 0.07918 8 3PY 0.00150 -0.00980 0.06219 9 3PZ 0.00562 0.04566 -0.02775 0.15166 10 4XX -0.00157 0.00488 0.00043 0.00490 0.00068 11 4YY 0.00359 -0.00628 -0.00395 0.00107 -0.00031 12 4ZZ -0.00947 -0.00195 0.00277 -0.00469 0.00009 13 4XY 0.00154 0.00148 -0.00542 -0.00341 -0.00020 14 4XZ -0.00607 0.00228 -0.00392 0.00482 0.00006 15 4YZ 0.00419 -0.00194 0.00084 0.00411 0.00002 16 2 H 1S 0.10057 -0.05772 0.06370 0.04444 -0.00075 17 2S 0.02802 -0.04374 0.05630 0.03627 0.00019 18 3 H 1S 0.09160 -0.04662 -0.08903 -0.00064 -0.00528 19 2S 0.02444 -0.03385 -0.07494 -0.00361 -0.00419 20 4 C 1S -0.01332 -0.01721 -0.00576 0.00714 -0.00411 21 2S 0.04490 0.04390 0.01706 -0.01768 0.00710 22 2PX -0.15072 -0.04610 -0.04546 0.12363 0.00268 23 2PY -0.01083 -0.04132 0.02741 -0.03212 -0.00449 24 2PZ 0.06692 0.12269 -0.03399 0.16561 0.00733 25 3S 0.00169 0.02425 0.00776 -0.00157 0.00569 26 3PX -0.03516 0.00940 -0.01582 0.06668 0.00296 27 3PY -0.00092 -0.02012 0.01227 -0.02157 -0.00209 28 3PZ 0.01682 0.06608 -0.03136 0.11799 0.00445 29 4XX 0.00641 -0.00321 0.00230 -0.00625 -0.00030 30 4YY -0.00754 -0.00243 -0.00328 0.00218 -0.00008 31 4ZZ -0.00206 0.00094 -0.00105 0.00606 0.00002 32 4XY 0.00445 0.00128 -0.00412 -0.00072 -0.00024 33 4XZ -0.00411 -0.00364 -0.00001 -0.00649 -0.00044 34 4YZ -0.00376 -0.00289 0.00224 -0.00310 0.00008 35 5 H 1S -0.04825 -0.01569 -0.00093 0.00720 0.00382 36 2S -0.04381 -0.02356 0.00320 0.01343 0.00178 37 6 C 1S 0.01110 0.00383 0.00425 -0.00139 0.00013 38 2S -0.02126 -0.00786 -0.01017 0.00117 -0.00044 39 2PX 0.04095 -0.00241 0.00216 -0.01353 -0.00010 40 2PY 0.01214 0.02575 -0.00229 -0.00480 -0.00090 41 2PZ -0.02501 -0.01385 0.00789 -0.03220 0.00063 42 3S -0.02033 -0.00824 -0.02428 -0.00136 -0.00112 43 3PX 0.01400 -0.00231 -0.00102 0.00475 0.00035 44 3PY 0.00135 0.01814 -0.00008 0.00358 0.00042 45 3PZ -0.01012 0.00153 0.00325 -0.00613 0.00092 46 4XX 0.00229 -0.00054 0.00229 -0.00524 -0.00012 47 4YY -0.00251 0.00068 -0.00052 0.00281 0.00028 48 4ZZ 0.00133 0.00118 -0.00099 0.00209 -0.00007 49 4XY 0.00306 0.00078 0.00143 -0.00110 0.00009 50 4XZ 0.00039 -0.00282 0.00090 -0.00459 -0.00015 51 4YZ -0.00319 -0.00411 0.00123 -0.00604 -0.00021 52 7 H 1S -0.03143 0.00028 -0.00352 -0.00466 -0.00030 53 2S -0.02677 -0.00753 0.00211 -0.00278 -0.00024 54 8 H 1S 0.01833 0.02167 -0.01194 0.03368 -0.00002 55 2S 0.02454 0.03364 -0.00974 0.04941 0.00108 56 9 C 1S -0.00404 0.00349 -0.00275 0.00980 0.00043 57 2S 0.00638 -0.00733 0.00464 -0.02038 -0.00068 58 2PX -0.01626 0.01826 -0.00549 0.04278 0.00074 59 2PY -0.00569 -0.00016 -0.00681 0.01084 0.00035 60 2PZ -0.01037 0.00213 -0.00506 0.01948 0.00016 61 3S 0.01611 -0.02187 0.02051 -0.06444 -0.00235 62 3PX -0.00716 0.01410 -0.00546 0.03165 0.00086 63 3PY 0.00096 -0.00219 0.00130 -0.00413 -0.00001 64 3PZ -0.01134 -0.00597 -0.00562 0.00520 -0.00035 65 4XX -0.00183 -0.00054 0.00002 0.00007 0.00004 66 4YY -0.00013 0.00092 -0.00063 0.00182 0.00006 67 4ZZ 0.00125 0.00039 0.00017 0.00000 -0.00004 68 4XY -0.00083 -0.00029 -0.00074 0.00204 0.00007 69 4XZ 0.00068 -0.00033 -0.00024 -0.00032 -0.00001 70 4YZ -0.00028 -0.00014 -0.00014 0.00005 0.00001 71 10 H 1S 0.00209 -0.00084 0.00120 -0.00088 -0.00030 72 2S 0.00609 0.01348 -0.00226 0.02344 0.00074 73 11 H 1S -0.00528 0.00177 -0.00584 0.01326 0.00025 74 2S -0.00851 0.00670 -0.01243 0.02978 0.00079 75 12 C 1S 0.00367 0.00046 -0.00049 0.00003 0.00021 76 2S 0.00132 0.00311 0.00186 -0.00247 -0.00024 77 2PX -0.01530 -0.00949 -0.00044 0.01205 0.00058 78 2PY -0.02204 -0.00504 0.00626 0.00932 0.00029 79 2PZ -0.00544 0.00201 0.00356 0.00525 0.00028 80 3S -0.01134 -0.00707 0.00208 -0.00880 -0.00051 81 3PX -0.00860 -0.00507 0.00199 0.00582 0.00036 82 3PY -0.01302 -0.00169 0.00058 0.00846 0.00028 83 3PZ -0.00647 -0.00133 0.00159 0.00344 0.00023 84 4XX 0.00019 -0.00062 0.00053 -0.00099 0.00001 85 4YY 0.00065 0.00064 -0.00056 0.00025 0.00000 86 4ZZ -0.00057 -0.00002 -0.00001 0.00049 0.00000 87 4XY -0.00030 0.00023 -0.00029 0.00077 0.00003 88 4XZ -0.00010 -0.00020 -0.00003 0.00029 0.00003 89 4YZ -0.00005 0.00040 -0.00013 0.00051 0.00001 90 13 H 1S -0.00456 -0.00255 -0.00024 0.00114 -0.00009 91 2S -0.00279 -0.00150 -0.00084 0.00366 0.00005 92 14 C 1S -0.00107 0.00023 -0.00002 0.00061 0.00002 93 2S 0.00289 -0.00089 -0.00081 -0.00321 -0.00016 94 2PX -0.01793 -0.00945 0.00732 0.00521 0.00041 95 2PY -0.00323 -0.00508 0.00262 0.00074 0.00025 96 2PZ -0.01295 -0.00866 0.00396 0.00024 0.00009 97 3S 0.00423 0.00278 -0.00204 0.00205 0.00012 98 3PX -0.01171 -0.01055 0.00619 -0.00291 0.00002 99 3PY -0.00330 -0.00300 0.00254 0.00191 0.00023 100 3PZ -0.00652 -0.00580 0.00444 -0.00284 -0.00001 101 4XX 0.00039 0.00033 -0.00002 -0.00015 -0.00001 102 4YY -0.00071 -0.00025 0.00020 0.00037 0.00001 103 4ZZ -0.00007 -0.00027 -0.00003 -0.00036 -0.00003 104 4XY -0.00058 -0.00047 0.00002 0.00017 0.00001 105 4XZ 0.00049 0.00014 -0.00015 -0.00024 -0.00001 106 4YZ -0.00020 0.00019 0.00014 0.00028 0.00001 107 15 H 1S -0.00287 -0.00322 -0.00001 -0.00194 -0.00013 108 2S -0.00370 -0.00248 -0.00127 0.00177 0.00001 109 16 H 1S -0.00110 0.00128 0.00085 0.00155 0.00004 110 2S -0.00128 0.00319 0.00116 0.00309 0.00010 11 12 13 14 15 11 4YY 0.00126 12 4ZZ -0.00005 0.00087 13 4XY 0.00036 -0.00035 0.00141 14 4XZ 0.00021 -0.00002 0.00036 0.00063 15 4YZ 0.00020 -0.00016 -0.00055 -0.00014 0.00045 16 2 H 1S 0.00271 -0.00148 -0.01250 -0.00611 0.00861 17 2S 0.00049 0.00147 -0.01273 -0.00437 0.00683 18 3 H 1S 0.01242 -0.00683 0.01057 0.00239 0.00044 19 2S 0.00995 -0.00388 0.01022 0.00387 -0.00133 20 4 C 1S 0.00312 0.00130 -0.00172 0.00323 0.00105 21 2S -0.00715 -0.00317 0.00376 -0.00582 -0.00244 22 2PX 0.00832 0.00325 -0.00541 0.00701 0.00436 23 2PY 0.00691 0.00018 0.01126 0.00318 -0.00455 24 2PZ -0.00355 -0.01008 0.00381 0.00693 0.00095 25 3S -0.00489 -0.00121 0.00156 -0.00354 -0.00143 26 3PX 0.00108 -0.00049 -0.00189 0.00244 0.00167 27 3PY 0.00242 0.00065 0.00328 0.00053 -0.00149 28 3PZ -0.00083 -0.00529 0.00064 0.00515 0.00152 29 4XX 0.00000 0.00003 -0.00015 -0.00041 0.00008 30 4YY 0.00053 0.00017 0.00016 0.00034 -0.00001 31 4ZZ 0.00011 0.00000 -0.00040 0.00032 0.00024 32 4XY 0.00041 -0.00044 0.00117 0.00041 -0.00037 33 4XZ 0.00031 0.00031 0.00040 0.00015 -0.00026 34 4YZ -0.00010 0.00031 -0.00045 -0.00029 0.00013 35 5 H 1S -0.00252 0.00300 -0.00838 -0.00383 0.00308 36 2S -0.00077 0.00330 -0.00952 -0.00271 0.00393 37 6 C 1S -0.00126 0.00005 -0.00198 -0.00098 0.00072 38 2S 0.00269 -0.00031 0.00389 0.00183 -0.00121 39 2PX -0.00378 0.00080 -0.00604 -0.00098 0.00228 40 2PY -0.00401 0.00102 -0.00869 -0.00245 0.00294 41 2PZ 0.00052 -0.00030 0.00081 0.00055 0.00074 42 3S 0.00398 -0.00126 0.00706 0.00316 -0.00222 43 3PX -0.00151 0.00038 -0.00367 -0.00028 0.00163 44 3PY -0.00268 0.00054 -0.00453 -0.00117 0.00141 45 3PZ -0.00042 -0.00053 0.00040 0.00044 0.00029 46 4XX -0.00019 0.00005 -0.00001 -0.00021 -0.00005 47 4YY 0.00004 -0.00008 0.00011 0.00002 -0.00001 48 4ZZ -0.00010 0.00004 -0.00029 0.00000 0.00008 49 4XY -0.00017 -0.00011 0.00039 -0.00011 -0.00022 50 4XZ 0.00001 0.00017 0.00002 -0.00013 -0.00005 51 4YZ 0.00019 0.00026 0.00003 -0.00020 -0.00004 52 7 H 1S 0.00121 0.00026 -0.00044 0.00005 0.00053 53 2S 0.00095 0.00087 -0.00289 -0.00086 0.00158 54 8 H 1S -0.00105 -0.00038 -0.00162 0.00025 0.00018 55 2S -0.00219 -0.00107 -0.00253 0.00039 0.00070 56 9 C 1S 0.00034 -0.00017 0.00021 0.00019 -0.00005 57 2S -0.00065 0.00049 -0.00056 -0.00051 0.00007 58 2PX 0.00152 -0.00096 0.00170 0.00061 -0.00077 59 2PY 0.00023 -0.00022 0.00045 0.00010 -0.00015 60 2PZ 0.00049 0.00010 0.00056 0.00010 -0.00038 61 3S -0.00088 0.00170 0.00013 -0.00223 -0.00090 62 3PX 0.00065 -0.00096 0.00111 0.00075 -0.00035 63 3PY -0.00022 0.00009 0.00018 -0.00051 -0.00021 64 3PZ 0.00097 0.00044 0.00035 0.00018 -0.00017 65 4XX 0.00009 -0.00003 0.00009 0.00009 0.00002 66 4YY 0.00003 -0.00005 0.00005 0.00002 -0.00002 67 4ZZ -0.00010 0.00003 -0.00010 -0.00006 0.00000 68 4XY 0.00013 -0.00006 0.00021 0.00013 -0.00005 69 4XZ -0.00002 0.00001 -0.00003 0.00001 0.00001 70 4YZ 0.00010 -0.00003 0.00014 0.00005 -0.00004 71 10 H 1S -0.00046 0.00039 -0.00050 -0.00035 -0.00003 72 2S -0.00107 -0.00047 -0.00107 0.00015 0.00039 73 11 H 1S 0.00061 -0.00032 0.00101 0.00032 -0.00039 74 2S 0.00128 -0.00087 0.00156 0.00123 -0.00030 75 12 C 1S -0.00013 0.00002 -0.00003 -0.00015 0.00000 76 2S 0.00009 -0.00020 0.00030 0.00005 -0.00013 77 2PX -0.00015 0.00006 -0.00030 0.00037 0.00035 78 2PY 0.00025 0.00000 -0.00008 0.00014 0.00014 79 2PZ 0.00006 -0.00012 -0.00021 -0.00001 0.00012 80 3S 0.00089 0.00037 -0.00002 -0.00010 0.00012 81 3PX -0.00011 -0.00008 0.00010 0.00021 0.00009 82 3PY 0.00014 -0.00007 -0.00012 0.00037 0.00018 83 3PZ -0.00002 0.00003 -0.00049 -0.00004 0.00029 84 4XX -0.00007 0.00003 -0.00009 -0.00003 0.00004 85 4YY 0.00003 -0.00003 0.00008 0.00001 -0.00003 86 4ZZ -0.00001 0.00000 0.00002 0.00000 -0.00001 87 4XY 0.00002 -0.00001 0.00001 0.00002 0.00000 88 4XZ -0.00001 0.00000 -0.00003 0.00000 0.00002 89 4YZ 0.00004 -0.00001 0.00003 0.00001 -0.00002 90 13 H 1S 0.00003 0.00001 0.00012 0.00013 -0.00001 91 2S -0.00022 0.00005 -0.00024 0.00002 0.00010 92 14 C 1S 0.00001 0.00002 -0.00005 -0.00003 0.00002 93 2S -0.00001 -0.00001 0.00016 0.00003 -0.00008 94 2PX -0.00024 0.00029 -0.00082 -0.00007 0.00044 95 2PY -0.00040 0.00009 -0.00061 0.00000 0.00036 96 2PZ -0.00010 0.00021 -0.00034 -0.00002 0.00021 97 3S -0.00026 -0.00016 0.00001 0.00017 -0.00002 98 3PX -0.00014 0.00041 -0.00066 -0.00021 0.00032 99 3PY -0.00044 0.00009 -0.00059 -0.00003 0.00027 100 3PZ -0.00015 0.00018 -0.00016 -0.00016 0.00006 101 4XX 0.00001 0.00000 -0.00001 -0.00001 0.00000 102 4YY 0.00001 0.00000 0.00000 0.00001 0.00001 103 4ZZ 0.00001 0.00001 0.00003 0.00000 -0.00002 104 4XY 0.00000 0.00001 -0.00002 0.00000 0.00001 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00001 0.00000 -0.00001 0.00000 0.00000 107 15 H 1S 0.00004 0.00007 0.00014 0.00003 -0.00006 108 2S 0.00001 0.00005 -0.00008 0.00012 0.00007 109 16 H 1S 0.00005 -0.00001 -0.00002 -0.00001 -0.00001 110 2S 0.00001 -0.00006 -0.00007 -0.00004 0.00000 16 17 18 19 20 16 2 H 1S 0.21587 17 2S 0.16565 0.14468 18 3 H 1S -0.03734 -0.06480 0.21598 19 2S -0.06368 -0.07249 0.16401 0.13966 20 4 C 1S 0.01169 0.01465 0.01283 0.01428 2.05387 21 2S -0.02869 -0.03446 -0.02803 -0.02730 -0.06515 22 2PX 0.03600 0.06703 0.03059 0.05370 0.00324 23 2PY -0.01026 -0.04424 0.02497 0.05982 0.00413 24 2PZ -0.01998 -0.04253 -0.00826 -0.01093 -0.00062 25 3S -0.02112 -0.01771 -0.02392 -0.01835 -0.15344 26 3PX 0.01269 0.02006 -0.00187 0.00544 -0.01205 27 3PY 0.00159 -0.01014 0.00634 0.01725 0.00308 28 3PZ -0.00612 -0.01195 0.00220 0.00094 0.00647 29 4XX 0.00383 0.00197 0.00060 -0.00151 -0.01676 30 4YY -0.00246 -0.00043 0.00441 0.00554 -0.01772 31 4ZZ 0.00259 0.00301 -0.00109 -0.00103 -0.01318 32 4XY -0.00780 -0.00970 0.00890 0.00799 0.00104 33 4XZ -0.00399 -0.00320 0.00233 0.00356 0.00327 34 4YZ 0.00292 0.00430 -0.00306 -0.00236 -0.00250 35 5 H 1S 0.03174 0.06084 -0.02662 -0.03145 -0.06022 36 2S 0.05364 0.07776 -0.02755 -0.03205 -0.00881 37 6 C 1S 0.00804 0.00747 -0.00962 -0.01270 0.01262 38 2S -0.01592 -0.01422 0.02063 0.02779 -0.02149 39 2PX 0.02462 0.02091 -0.02589 -0.05361 0.02789 40 2PY 0.02133 0.04548 -0.03247 -0.05377 0.06551 41 2PZ -0.00568 0.00326 0.00426 0.01291 0.00180 42 3S -0.04419 -0.04429 0.05107 0.05584 -0.01205 43 3PX 0.01880 0.01826 -0.01246 -0.02572 0.00796 44 3PY 0.00947 0.02299 -0.02472 -0.03261 0.02003 45 3PZ -0.00507 -0.00143 -0.00282 0.00145 -0.00321 46 4XX 0.00026 -0.00017 -0.00178 -0.00191 0.00054 47 4YY -0.00052 -0.00004 0.00039 0.00151 -0.00541 48 4ZZ 0.00078 0.00099 -0.00064 -0.00191 0.00285 49 4XY -0.00108 -0.00302 -0.00106 -0.00061 -0.00463 50 4XZ -0.00011 -0.00047 0.00034 -0.00007 -0.00030 51 4YZ 0.00009 0.00107 0.00101 0.00179 -0.00059 52 7 H 1S -0.00281 0.01424 0.00588 0.01267 0.00955 53 2S 0.01774 0.03331 -0.00184 0.00156 0.01272 54 8 H 1S 0.00402 0.00306 -0.00707 -0.01781 0.00806 55 2S 0.00904 0.00636 -0.01759 -0.02824 0.01148 56 9 C 1S -0.00068 0.00012 0.00150 0.00331 -0.00308 57 2S 0.00169 0.00091 -0.00372 -0.00790 0.00495 58 2PX -0.00649 -0.00604 0.00932 0.02374 -0.00826 59 2PY 0.00015 -0.00199 0.00120 0.00362 -0.00781 60 2PZ -0.00207 -0.00176 0.00408 0.00690 -0.00328 61 3S 0.00110 -0.00301 -0.00874 -0.01179 0.01187 62 3PX -0.00479 -0.00555 0.00518 0.01197 -0.00971 63 3PY 0.00151 -0.00044 -0.00291 -0.00207 -0.00820 64 3PZ -0.00255 -0.00038 0.00894 0.01013 -0.00144 65 4XX -0.00040 -0.00008 0.00062 0.00111 -0.00074 66 4YY -0.00009 -0.00014 0.00013 0.00061 -0.00111 67 4ZZ 0.00034 0.00019 -0.00071 -0.00133 0.00043 68 4XY -0.00048 -0.00112 0.00107 0.00161 -0.00151 69 4XZ 0.00025 0.00006 -0.00017 -0.00066 -0.00009 70 4YZ -0.00038 -0.00055 0.00071 0.00127 -0.00077 71 10 H 1S 0.00136 0.00148 -0.00277 -0.00591 0.00384 72 2S 0.00461 0.00389 -0.00864 -0.01232 0.00349 73 11 H 1S -0.00226 -0.00484 0.00455 0.00911 -0.00785 74 2S -0.00477 -0.00716 0.01099 0.01724 -0.00918 75 12 C 1S 0.00066 0.00033 -0.00058 -0.00152 -0.00120 76 2S -0.00266 -0.00206 0.00093 0.00294 0.00266 77 2PX 0.00295 0.00102 -0.00070 -0.00205 -0.00666 78 2PY 0.00028 0.00107 0.00081 0.00569 -0.00165 79 2PZ 0.00089 0.00276 -0.00061 0.00209 -0.00058 80 3S 0.00029 0.00451 0.00530 0.00927 0.00247 81 3PX 0.00052 -0.00140 -0.00022 -0.00012 -0.00377 82 3PY -0.00115 0.00015 0.00136 0.00325 0.00003 83 3PZ 0.00239 0.00416 -0.00074 -0.00017 -0.00045 84 4XX 0.00040 0.00036 -0.00053 -0.00095 -0.00018 85 4YY -0.00039 -0.00045 0.00032 0.00046 -0.00017 86 4ZZ -0.00021 -0.00026 0.00004 0.00008 0.00000 87 4XY -0.00002 0.00005 0.00011 0.00023 -0.00028 88 4XZ 0.00029 0.00023 -0.00016 -0.00027 -0.00029 89 4YZ -0.00013 -0.00005 0.00022 0.00048 0.00001 90 13 H 1S -0.00091 -0.00170 0.00078 0.00076 0.00033 91 2S 0.00109 0.00027 -0.00134 -0.00291 -0.00025 92 14 C 1S 0.00010 0.00057 0.00007 0.00030 0.00005 93 2S -0.00069 -0.00152 0.00031 -0.00060 0.00042 94 2PX 0.00473 0.00481 -0.00323 -0.00280 -0.00265 95 2PY 0.00365 0.00327 -0.00323 -0.00520 -0.00214 96 2PZ 0.00226 0.00188 -0.00131 -0.00095 -0.00169 97 3S -0.00085 -0.00187 -0.00167 -0.00298 -0.00101 98 3PX 0.00432 0.00424 -0.00223 -0.00270 -0.00079 99 3PY 0.00269 0.00234 -0.00363 -0.00534 -0.00113 100 3PZ 0.00151 0.00088 -0.00173 -0.00144 -0.00129 101 4XX -0.00001 0.00010 0.00001 0.00005 0.00022 102 4YY 0.00000 -0.00001 0.00005 0.00018 -0.00003 103 4ZZ -0.00015 -0.00027 0.00014 0.00012 0.00014 104 4XY 0.00018 0.00013 -0.00003 -0.00008 -0.00020 105 4XZ 0.00000 0.00001 0.00000 -0.00007 0.00004 106 4YZ 0.00005 0.00016 0.00000 0.00013 0.00007 107 15 H 1S -0.00048 -0.00128 0.00056 0.00050 -0.00009 108 2S 0.00033 -0.00004 0.00047 -0.00017 -0.00010 109 16 H 1S -0.00016 0.00020 0.00006 0.00073 0.00057 110 2S -0.00035 0.00066 -0.00038 0.00078 0.00092 21 22 23 24 25 21 2S 0.33006 22 2PX -0.00687 0.41486 23 2PY -0.00022 0.00437 0.40105 24 2PZ 0.00293 -0.04133 0.01882 0.34721 25 3S 0.24181 0.05528 -0.01180 -0.01774 0.20178 26 3PX 0.02839 0.13019 -0.01149 0.03568 0.03899 27 3PY -0.00842 -0.00467 0.13269 -0.01176 -0.00891 28 3PZ -0.01726 0.03524 -0.01554 0.19209 -0.01615 29 4XX -0.00354 -0.00990 -0.00187 -0.00567 -0.00281 30 4YY -0.00269 0.01418 0.00297 -0.00442 0.00017 31 4ZZ -0.01208 0.00381 -0.00452 0.00563 -0.00745 32 4XY -0.00144 -0.00641 0.01450 0.00870 -0.00274 33 4XZ -0.00728 -0.00198 0.00863 -0.00641 -0.00573 34 4YZ 0.00491 0.00624 -0.00529 -0.00885 0.00486 35 5 H 1S 0.11391 0.14651 -0.19171 -0.11915 0.11480 36 2S 0.02094 0.12389 -0.17065 -0.10309 0.03548 37 6 C 1S -0.02395 -0.02678 -0.05875 -0.00434 0.00097 38 2S 0.03841 0.05568 0.11959 0.00745 0.01166 39 2PX -0.05885 -0.04111 -0.13126 0.00597 -0.02844 40 2PY -0.13685 -0.12523 -0.25796 -0.01819 -0.12923 41 2PZ -0.00261 0.01116 -0.01442 0.02896 -0.00559 42 3S 0.03052 0.04575 0.13848 0.02135 0.00810 43 3PX -0.02582 0.00419 -0.07139 0.00289 -0.00732 44 3PY -0.04812 -0.04826 -0.12763 -0.00283 -0.04526 45 3PZ 0.00718 0.00241 -0.01002 0.02857 0.00540 46 4XX -0.00153 -0.00915 -0.00099 -0.00101 -0.00235 47 4YY 0.00929 0.00861 0.00174 0.00050 0.00808 48 4ZZ -0.00603 -0.00324 -0.00684 -0.00052 -0.00476 49 4XY 0.00919 -0.00302 0.01055 0.00163 0.00835 50 4XZ 0.00043 -0.00091 0.00116 -0.00533 0.00171 51 4YZ 0.00112 0.00175 0.00106 -0.00983 0.00122 52 7 H 1S -0.02247 0.00356 -0.03151 -0.01033 -0.04056 53 2S -0.02935 0.01620 -0.06834 -0.03128 -0.03756 54 8 H 1S -0.02089 -0.01897 -0.02412 0.00938 -0.02472 55 2S -0.02388 -0.02761 -0.05160 0.03963 -0.02314 56 9 C 1S 0.00561 0.00989 0.00404 0.00404 0.00841 57 2S -0.01310 -0.02174 -0.01347 -0.00755 -0.01019 58 2PX 0.02168 0.02377 0.03074 0.00510 0.01621 59 2PY 0.01819 0.01517 0.01754 -0.00116 0.05239 60 2PZ 0.00583 0.01014 0.01144 -0.01116 0.01259 61 3S -0.01648 -0.07039 0.01012 -0.04992 -0.02054 62 3PX 0.01794 0.01909 0.02061 0.01848 0.01406 63 3PY 0.01349 -0.00434 0.00996 -0.00852 0.02530 64 3PZ -0.00096 0.01931 0.00726 -0.02024 0.00517 65 4XX 0.00118 0.00283 0.00208 0.00140 0.00075 66 4YY 0.00187 0.00175 0.00133 0.00052 0.00299 67 4ZZ -0.00140 -0.00269 -0.00187 -0.00094 -0.00240 68 4XY 0.00332 0.00509 0.00648 0.00170 0.00449 69 4XZ 0.00026 0.00065 0.00093 0.00013 0.00087 70 4YZ 0.00177 0.00226 0.00380 0.00040 0.00146 71 10 H 1S -0.01096 -0.01453 -0.01310 -0.00933 -0.01477 72 2S -0.00817 -0.01044 -0.02571 0.02015 -0.01257 73 11 H 1S 0.01764 0.01768 0.02874 0.00164 0.03789 74 2S 0.02278 0.04296 0.04037 0.01868 0.04039 75 12 C 1S 0.00230 0.00244 0.00008 -0.00048 0.00078 76 2S -0.00448 -0.01044 0.00056 0.00272 -0.01025 77 2PX 0.01377 0.02190 0.00140 -0.00136 0.04685 78 2PY 0.00499 0.00877 -0.00818 -0.00195 0.00005 79 2PZ 0.00201 0.00439 -0.00794 0.00039 0.00813 80 3S -0.00523 0.00950 -0.00391 -0.01709 -0.01130 81 3PX 0.01004 0.00850 0.00469 0.00266 0.02437 82 3PY 0.00002 0.01001 -0.00791 0.00320 0.00431 83 3PZ 0.00078 0.00677 -0.01292 -0.00190 0.00539 84 4XX 0.00000 -0.00036 -0.00178 -0.00033 0.00000 85 4YY 0.00042 -0.00007 0.00152 0.00063 0.00055 86 4ZZ -0.00008 -0.00065 -0.00002 -0.00007 -0.00019 87 4XY 0.00050 0.00108 0.00036 0.00019 0.00016 88 4XZ 0.00068 0.00098 -0.00005 -0.00007 0.00186 89 4YZ 0.00023 0.00053 0.00059 0.00005 -0.00039 90 13 H 1S -0.00065 -0.00103 0.00174 -0.00004 -0.00186 91 2S -0.00069 -0.00109 -0.00482 0.00010 -0.00006 92 14 C 1S 0.00013 0.00098 -0.00179 -0.00067 -0.00372 93 2S -0.00074 -0.00349 0.00555 0.00058 0.00625 94 2PX 0.00648 0.01118 -0.01716 -0.00676 0.01012 95 2PY 0.00438 0.00654 -0.00838 -0.00236 0.02788 96 2PZ 0.00265 0.00586 -0.00568 -0.00469 0.01778 97 3S 0.00049 -0.00197 0.00211 0.00759 0.00932 98 3PX 0.00246 0.00609 -0.01090 -0.01127 0.01003 99 3PY 0.00153 0.00182 -0.01074 -0.00060 0.01437 100 3PZ 0.00289 -0.00107 -0.00196 -0.00515 0.00978 101 4XX -0.00033 -0.00019 -0.00034 0.00002 -0.00159 102 4YY 0.00022 0.00046 0.00001 -0.00008 0.00084 103 4ZZ -0.00021 -0.00046 0.00071 -0.00019 -0.00025 104 4XY 0.00040 0.00082 -0.00014 -0.00027 0.00125 105 4XZ -0.00008 -0.00010 0.00019 -0.00001 -0.00004 106 4YZ 0.00001 0.00018 -0.00052 -0.00008 -0.00074 107 15 H 1S -0.00048 -0.00100 0.00436 -0.00089 0.00559 108 2S -0.00092 0.00359 -0.00094 0.00055 0.00484 109 16 H 1S -0.00030 -0.00087 -0.00236 0.00035 -0.01015 110 2S -0.00117 -0.00232 -0.00579 0.00131 -0.01362 26 27 28 29 30 26 3PX 0.05337 27 3PY -0.00620 0.05245 28 3PZ 0.03914 -0.01426 0.11900 29 4XX -0.00442 0.00023 -0.00461 0.00087 30 4YY 0.00353 0.00049 -0.00037 -0.00034 0.00113 31 4ZZ 0.00137 -0.00155 0.00477 0.00004 0.00022 32 4XY -0.00231 0.00420 0.00324 0.00006 -0.00005 33 4XZ -0.00292 0.00325 -0.00443 0.00020 0.00015 34 4YZ 0.00139 -0.00161 -0.00462 0.00004 0.00020 35 5 H 1S 0.05082 -0.06255 -0.04106 -0.00195 0.00398 36 2S 0.03930 -0.04819 -0.02921 -0.00109 0.00383 37 6 C 1S -0.00058 -0.00528 -0.00134 0.00081 -0.00500 38 2S 0.00744 0.02513 0.00310 -0.00203 0.00857 39 2PX -0.02161 -0.03615 0.00273 0.00983 -0.00906 40 2PY -0.04590 -0.08553 0.00073 0.00209 0.00061 41 2PZ 0.00033 -0.00903 0.00199 0.00110 0.00055 42 3S -0.00031 0.02001 0.00505 -0.00228 0.00840 43 3PX -0.00172 -0.02125 0.00507 0.00399 -0.00339 44 3PY -0.01432 -0.04103 0.00464 0.00063 0.00027 45 3PZ 0.00154 -0.00874 0.00842 0.00013 -0.00015 46 4XX -0.00335 0.00039 -0.00223 0.00045 -0.00043 47 4YY 0.00407 0.00024 0.00091 -0.00049 0.00034 48 4ZZ -0.00135 -0.00231 0.00076 0.00006 -0.00007 49 4XY -0.00004 0.00417 -0.00065 0.00006 -0.00044 50 4XZ -0.00139 0.00106 -0.00380 0.00042 -0.00035 51 4YZ -0.00073 0.00104 -0.00591 0.00003 0.00033 52 7 H 1S -0.00355 -0.01986 -0.00230 -0.00345 0.00760 53 2S 0.00216 -0.02551 -0.00910 -0.00243 0.00545 54 8 H 1S -0.00604 -0.01244 0.01655 -0.00054 0.00152 55 2S -0.00142 -0.02022 0.03340 -0.00084 -0.00109 56 9 C 1S 0.00775 0.00091 0.00527 -0.00174 0.00069 57 2S -0.01473 -0.00212 -0.00896 0.00328 -0.00201 58 2PX 0.02180 0.00919 0.01309 -0.00687 0.00351 59 2PY 0.01264 0.03043 0.00151 -0.00201 0.00107 60 2PZ 0.00517 0.00075 -0.00205 -0.00421 0.00097 61 3S -0.03621 0.01028 -0.04241 0.00554 -0.00390 62 3PX 0.01419 0.00163 0.01520 -0.00383 0.00203 63 3PY 0.00090 0.01514 -0.00575 -0.00033 -0.00001 64 3PZ 0.00451 0.00207 -0.00727 -0.00194 0.00143 65 4XX 0.00033 -0.00112 0.00016 -0.00007 0.00030 66 4YY 0.00198 0.00256 0.00098 -0.00027 0.00010 67 4ZZ -0.00127 -0.00113 -0.00027 0.00008 -0.00016 68 4XY 0.00209 0.00285 0.00121 -0.00020 0.00003 69 4XZ -0.00001 0.00063 0.00000 0.00016 -0.00001 70 4YZ 0.00130 0.00227 0.00039 -0.00005 0.00009 71 10 H 1S -0.00982 -0.01166 -0.00513 0.00001 -0.00106 72 2S -0.00234 -0.01757 0.01501 -0.00118 -0.00100 73 11 H 1S 0.01326 0.02815 0.00418 -0.00215 0.00089 74 2S 0.02617 0.03145 0.01789 -0.00353 0.00183 75 12 C 1S 0.00292 0.00131 0.00016 -0.00047 0.00000 76 2S -0.00239 -0.00054 -0.00121 0.00044 0.00021 77 2PX -0.00134 -0.01930 -0.01074 -0.00126 0.00039 78 2PY -0.01143 -0.03440 -0.00408 -0.00139 0.00092 79 2PZ 0.00290 -0.01866 -0.00561 -0.00059 0.00091 80 3S 0.00065 -0.00198 -0.00918 -0.00010 0.00156 81 3PX -0.00369 -0.01560 -0.00618 -0.00058 0.00000 82 3PY -0.00310 -0.01952 -0.00053 -0.00080 0.00069 83 3PZ 0.00020 -0.01490 -0.00343 -0.00037 0.00064 84 4XX -0.00092 -0.00193 -0.00073 0.00022 -0.00013 85 4YY 0.00096 0.00258 0.00085 -0.00007 0.00004 86 4ZZ -0.00076 -0.00079 0.00003 -0.00010 0.00000 87 4XY 0.00060 0.00045 0.00060 -0.00013 0.00005 88 4XZ 0.00039 -0.00012 -0.00022 0.00000 0.00001 89 4YZ 0.00058 0.00048 0.00031 -0.00010 0.00007 90 13 H 1S -0.00575 -0.00179 0.00048 -0.00016 -0.00016 91 2S -0.00529 -0.00385 0.00187 -0.00025 -0.00035 92 14 C 1S -0.00067 -0.00157 0.00079 -0.00019 0.00018 93 2S 0.00041 0.00675 -0.00132 0.00053 -0.00021 94 2PX -0.01266 -0.04179 -0.01205 -0.00036 0.00016 95 2PY -0.00020 -0.01561 -0.01256 0.00054 -0.00008 96 2PZ -0.00731 -0.01828 -0.00610 -0.00003 -0.00006 97 3S 0.00263 0.00635 0.00347 0.00048 -0.00040 98 3PX -0.01002 -0.02652 -0.01361 0.00037 -0.00007 99 3PY -0.00358 -0.01647 -0.00700 0.00039 -0.00031 100 3PZ -0.00675 -0.01342 -0.00746 0.00017 -0.00015 101 4XX 0.00020 0.00035 0.00037 0.00002 0.00000 102 4YY -0.00026 -0.00129 -0.00052 -0.00004 0.00004 103 4ZZ -0.00042 0.00052 0.00010 0.00001 -0.00004 104 4XY -0.00012 -0.00048 -0.00022 -0.00002 0.00000 105 4XZ 0.00037 0.00102 0.00013 0.00003 -0.00001 106 4YZ 0.00002 -0.00087 -0.00007 -0.00004 0.00004 107 15 H 1S -0.00258 0.00277 0.00083 0.00013 -0.00023 108 2S -0.00131 0.00022 0.00265 -0.00007 -0.00019 109 16 H 1S -0.00220 -0.00572 0.00081 -0.00019 0.00014 110 2S -0.00202 -0.00858 0.00171 -0.00043 0.00030 31 32 33 34 35 31 4ZZ 0.00081 32 4XY -0.00017 0.00149 33 4XZ -0.00007 0.00039 0.00072 34 4YZ -0.00022 -0.00072 0.00002 0.00079 35 5 H 1S -0.00195 -0.01350 -0.00589 0.00958 0.21796 36 2S 0.00111 -0.01295 -0.00393 0.00765 0.16695 37 6 C 1S 0.00169 -0.00437 -0.00081 0.00015 0.01132 38 2S -0.00357 0.00831 0.00176 -0.00018 -0.02662 39 2PX 0.00233 0.00290 -0.00056 -0.00094 0.00743 40 2PY 0.00639 -0.00954 -0.00275 0.00059 0.04686 41 2PZ -0.00129 -0.00173 0.00557 0.01042 0.01247 42 3S -0.00365 0.01135 0.00295 -0.00150 -0.05238 43 3PX 0.00150 0.00054 -0.00093 0.00001 0.01716 44 3PY 0.00278 -0.00495 -0.00202 0.00066 0.03314 45 3PZ -0.00047 -0.00047 0.00182 0.00424 0.00414 46 4XX -0.00011 -0.00001 0.00027 0.00022 -0.00254 47 4YY -0.00020 -0.00034 -0.00023 0.00032 0.00581 48 4ZZ 0.00035 -0.00005 -0.00026 -0.00052 -0.00038 49 4XY -0.00038 0.00050 -0.00010 -0.00031 -0.00386 50 4XZ -0.00017 0.00015 0.00027 0.00015 0.00006 51 4YZ -0.00027 -0.00040 0.00036 0.00065 0.00405 52 7 H 1S 0.00025 -0.00386 0.00119 0.00444 0.02635 53 2S 0.00116 -0.00708 0.00032 0.00508 0.05141 54 8 H 1S 0.00184 0.00255 -0.00414 -0.00711 -0.01157 55 2S 0.00314 0.00060 -0.00499 -0.00697 -0.00965 56 9 C 1S -0.00012 -0.00078 -0.00074 -0.00041 0.00366 57 2S -0.00042 0.00146 0.00165 0.00094 -0.00612 58 2PX 0.00101 -0.00505 -0.00365 -0.00313 0.00847 59 2PY -0.00024 -0.00032 -0.00175 0.00000 0.00513 60 2PZ 0.00128 -0.00265 -0.00080 -0.00191 0.00579 61 3S -0.00186 0.00152 0.00373 0.00130 -0.02267 62 3PX 0.00054 -0.00142 -0.00227 -0.00207 0.00071 63 3PY -0.00056 -0.00021 -0.00058 0.00022 0.00214 64 3PZ 0.00045 -0.00122 0.00002 -0.00052 0.00905 65 4XX -0.00010 0.00017 0.00012 0.00027 0.00007 66 4YY 0.00002 -0.00021 -0.00020 -0.00008 0.00095 67 4ZZ 0.00010 0.00000 -0.00006 -0.00027 -0.00054 68 4XY -0.00008 0.00022 -0.00003 -0.00008 -0.00093 69 4XZ -0.00006 0.00033 0.00001 -0.00006 -0.00069 70 4YZ -0.00011 0.00005 0.00001 0.00005 -0.00031 71 10 H 1S 0.00084 -0.00060 0.00048 -0.00108 -0.00104 72 2S 0.00175 -0.00088 -0.00140 -0.00229 -0.00054 73 11 H 1S -0.00021 -0.00047 -0.00127 -0.00065 0.00029 74 2S 0.00005 -0.00022 -0.00174 -0.00106 0.00068 75 12 C 1S -0.00009 0.00019 0.00011 0.00000 0.00003 76 2S 0.00003 -0.00050 0.00007 -0.00004 -0.00342 77 2PX 0.00036 0.00119 -0.00051 0.00043 0.00522 78 2PY 0.00033 -0.00134 -0.00039 0.00077 0.00813 79 2PZ -0.00005 -0.00053 -0.00031 0.00020 0.00424 80 3S -0.00020 -0.00201 0.00072 0.00186 0.01311 81 3PX 0.00002 0.00096 -0.00009 0.00027 -0.00095 82 3PY 0.00039 -0.00033 -0.00028 0.00038 0.00462 83 3PZ 0.00012 -0.00058 -0.00020 0.00067 0.00832 84 4XX -0.00004 0.00015 0.00007 0.00010 0.00025 85 4YY -0.00002 -0.00001 -0.00005 -0.00006 -0.00044 86 4ZZ 0.00005 -0.00006 -0.00002 -0.00007 -0.00017 87 4XY 0.00002 -0.00009 -0.00004 -0.00002 0.00053 88 4XZ -0.00002 0.00006 -0.00005 0.00001 0.00037 89 4YZ 0.00000 -0.00008 -0.00003 -0.00004 0.00013 90 13 H 1S 0.00028 -0.00014 0.00002 0.00001 -0.00064 91 2S 0.00044 -0.00015 -0.00025 -0.00029 0.00153 92 14 C 1S 0.00013 -0.00026 -0.00004 0.00008 0.00125 93 2S -0.00019 0.00071 0.00019 -0.00015 -0.00458 94 2PX 0.00033 -0.00002 -0.00010 0.00110 0.01013 95 2PY 0.00001 0.00106 -0.00005 0.00061 0.00329 96 2PZ -0.00015 0.00015 0.00014 0.00071 0.00410 97 3S -0.00005 0.00096 -0.00029 -0.00053 -0.00485 98 3PX -0.00001 0.00026 0.00033 0.00108 0.00667 99 3PY 0.00017 0.00067 -0.00016 0.00021 0.00224 100 3PZ -0.00020 0.00022 0.00022 0.00047 0.00087 101 4XX 0.00000 -0.00006 0.00001 0.00000 0.00016 102 4YY 0.00001 0.00001 -0.00001 0.00001 0.00007 103 4ZZ -0.00001 0.00003 0.00003 -0.00002 -0.00048 104 4XY 0.00000 0.00002 -0.00001 0.00004 0.00040 105 4XZ -0.00001 0.00000 0.00000 0.00000 -0.00004 106 4YZ 0.00001 -0.00006 -0.00002 0.00001 0.00033 107 15 H 1S -0.00019 0.00023 0.00019 0.00000 -0.00220 108 2S 0.00007 0.00005 0.00000 -0.00001 0.00104 109 16 H 1S 0.00015 -0.00031 -0.00007 -0.00005 0.00078 110 2S 0.00026 -0.00070 -0.00019 -0.00013 0.00192 36 37 38 39 40 36 2S 0.15539 37 6 C 1S 0.01710 2.05113 38 2S -0.03381 -0.05391 0.30636 39 2PX -0.00119 0.00239 -0.00287 0.39187 40 2PY 0.09318 -0.00314 0.00291 -0.00477 0.39303 41 2PZ 0.01828 0.00107 0.00086 -0.01460 0.00036 42 3S -0.07087 -0.18844 0.28702 -0.00225 -0.02297 43 3PX 0.01038 -0.00218 0.00353 0.18182 0.00142 44 3PY 0.05021 0.00076 0.00394 0.00458 0.17684 45 3PZ 0.00117 -0.00032 0.00019 -0.00110 -0.00261 46 4XX -0.00136 -0.01593 -0.00461 0.00501 0.00146 47 4YY 0.00331 -0.01647 -0.00357 -0.01222 -0.00657 48 4ZZ 0.00085 -0.01781 -0.00063 0.00458 0.01003 49 4XY -0.00664 0.00114 -0.00244 0.00376 -0.01609 50 4XZ -0.00116 0.00150 -0.00332 0.01122 -0.00809 51 4YZ 0.00414 0.00019 -0.00013 -0.00826 0.00176 52 7 H 1S 0.04763 -0.05405 0.10498 -0.16342 0.17186 53 2S 0.07279 -0.00649 0.02261 -0.14186 0.15329 54 8 H 1S -0.00822 -0.05345 0.10226 0.04639 0.08729 55 2S -0.00442 -0.00551 0.01960 0.03890 0.07498 56 9 C 1S 0.00238 0.00977 -0.01744 -0.05459 0.00413 57 2S -0.00488 -0.01756 0.02791 0.11198 -0.00725 58 2PX 0.01183 0.05328 -0.10918 -0.23949 0.01069 59 2PY 0.00560 0.00055 0.00227 0.00752 0.00301 60 2PZ 0.00646 0.03154 -0.06459 -0.13790 0.00720 61 3S -0.01757 0.00627 -0.00056 0.10705 -0.02056 62 3PX -0.00316 0.01069 -0.03245 -0.10785 -0.00147 63 3PY 0.00227 0.00080 0.00007 0.00604 -0.00063 64 3PZ 0.00920 0.00774 -0.01848 -0.06308 0.00316 65 4XX -0.00150 -0.00485 0.00836 -0.00045 0.00036 66 4YY 0.00190 0.00218 -0.00462 -0.00671 -0.00058 67 4ZZ -0.00006 0.00023 -0.00131 0.00058 0.00176 68 4XY -0.00176 0.00047 -0.00063 0.00028 -0.00994 69 4XZ -0.00122 -0.00422 0.00793 0.00996 -0.00100 70 4YZ 0.00009 0.00025 -0.00034 -0.00194 -0.00443 71 10 H 1S 0.00034 0.00767 -0.02026 -0.01504 0.00896 72 2S 0.00099 0.00991 -0.02321 -0.02618 0.02409 73 11 H 1S 0.00332 0.00857 -0.01783 -0.02245 -0.01916 74 2S 0.00480 0.01079 -0.02050 -0.05357 -0.03573 75 12 C 1S 0.00028 -0.00302 0.00479 0.01214 -0.00297 76 2S -0.00067 0.00527 -0.01196 -0.02791 0.00828 77 2PX -0.03369 -0.01001 0.02237 0.03305 -0.01168 78 2PY -0.01466 0.00340 -0.01360 -0.03161 0.00427 79 2PZ -0.01706 -0.00202 0.00122 -0.01131 0.00947 80 3S 0.01809 0.00952 -0.01311 -0.05512 0.01601 81 3PX -0.02698 -0.00729 0.01186 0.02019 -0.01425 82 3PY -0.01097 -0.00065 0.00099 -0.00620 0.00534 83 3PZ -0.00436 -0.00380 0.00575 -0.00005 0.01230 84 4XX -0.00144 -0.00174 0.00308 0.00930 -0.00132 85 4YY 0.00132 0.00009 -0.00076 -0.00231 0.00002 86 4ZZ -0.00026 0.00048 -0.00149 -0.00382 0.00099 87 4XY 0.00121 0.00070 -0.00138 -0.00444 0.00002 88 4XZ -0.00074 -0.00069 0.00161 0.00282 -0.00050 89 4YZ 0.00063 0.00060 -0.00125 -0.00305 -0.00005 90 13 H 1S 0.00146 0.00342 -0.00685 -0.01226 -0.00063 91 2S 0.00310 0.00084 -0.00339 -0.00280 0.00410 92 14 C 1S 0.00269 0.00132 -0.00340 -0.00624 0.00063 93 2S -0.00405 -0.00286 0.00816 0.01469 -0.00265 94 2PX -0.02666 -0.00808 0.01095 0.03108 -0.00372 95 2PY -0.02729 -0.01045 0.02259 0.04767 -0.00335 96 2PZ -0.01568 -0.00521 0.00902 0.02098 -0.00235 97 3S -0.00558 -0.00480 0.01120 0.02977 -0.00359 98 3PX -0.01996 -0.00710 0.01322 0.03622 -0.00444 99 3PY -0.01922 -0.00708 0.01414 0.03835 -0.00033 100 3PZ -0.01441 -0.00371 0.00581 0.01331 -0.00279 101 4XX 0.00126 0.00040 -0.00080 -0.00115 0.00029 102 4YY -0.00153 -0.00001 0.00020 -0.00026 -0.00013 103 4ZZ 0.00017 0.00018 -0.00020 0.00004 -0.00044 104 4XY -0.00042 -0.00034 0.00063 0.00156 -0.00052 105 4XZ 0.00072 0.00010 -0.00003 0.00011 -0.00004 106 4YZ -0.00004 0.00015 -0.00048 -0.00139 0.00054 107 15 H 1S -0.00048 -0.00053 0.00185 0.00488 -0.00293 108 2S 0.00238 0.00012 0.00064 0.00606 -0.00159 109 16 H 1S 0.00148 0.00115 -0.00405 -0.00886 0.00206 110 2S 0.00291 0.00293 -0.00853 -0.02216 0.00824 41 42 43 44 45 41 2PZ 0.40300 42 3S 0.00374 0.31305 43 3PX -0.00931 0.00472 0.08789 44 3PY 0.00016 -0.01193 0.00506 0.08320 45 3PZ 0.17321 0.00826 -0.00018 -0.00070 0.07785 46 4XX 0.01137 -0.00394 0.00128 0.00051 0.00453 47 4YY 0.00354 -0.00236 -0.00514 -0.00257 0.00168 48 4ZZ -0.01744 -0.00004 0.00235 0.00437 -0.00749 49 4XY -0.00823 -0.00147 0.00153 -0.00692 -0.00300 50 4XZ 0.00346 -0.00301 0.00465 -0.00371 0.00126 51 4YZ 0.01330 -0.00094 -0.00383 0.00067 0.00510 52 7 H 1S 0.12923 0.08880 -0.07269 0.07568 0.05134 53 2S 0.11203 0.00302 -0.06333 0.06726 0.04201 54 8 H 1S -0.24891 0.09203 0.02589 0.04089 -0.10553 55 2S -0.22213 0.01155 0.02105 0.03446 -0.09257 56 9 C 1S -0.02904 0.00522 -0.01178 0.00272 -0.00542 57 2S 0.05959 0.00251 0.03388 -0.00338 0.01580 58 2PX -0.13480 -0.10405 -0.11638 0.00230 -0.06131 59 2PY 0.00424 -0.01978 0.01385 0.01109 0.00456 60 2PZ -0.06989 -0.07351 -0.06604 -0.00277 -0.03415 61 3S 0.06249 -0.02258 0.02647 -0.01173 0.01343 62 3PX -0.07571 -0.02357 -0.05108 -0.00151 -0.03178 63 3PY 0.00380 -0.01253 0.00634 0.00283 0.00229 64 3PZ -0.03364 -0.02401 -0.02944 -0.00072 -0.01727 65 4XX 0.00909 0.01147 0.00056 0.00022 0.00497 66 4YY -0.00307 -0.00734 -0.00299 0.00068 -0.00188 67 4ZZ -0.00952 -0.00208 -0.00018 -0.00004 -0.00437 68 4XY -0.00093 -0.00139 0.00025 -0.00455 -0.00046 69 4XZ -0.00152 0.00773 0.00520 0.00015 -0.00046 70 4YZ 0.00173 -0.00115 -0.00090 -0.00158 0.00051 71 10 H 1S -0.02948 -0.03082 -0.01678 -0.00297 -0.01868 72 2S -0.06421 -0.02818 -0.01535 0.00418 -0.02831 73 11 H 1S -0.01170 -0.04446 -0.01207 -0.00232 -0.00945 74 2S -0.02292 -0.04245 -0.02172 -0.00858 -0.01270 75 12 C 1S -0.00303 0.01116 0.01042 -0.00380 -0.00245 76 2S 0.00499 -0.01597 -0.01885 0.00766 0.00458 77 2PX 0.00437 0.07458 0.03221 -0.00363 0.02481 78 2PY 0.00620 0.02708 -0.01833 -0.02037 0.01299 79 2PZ -0.00898 0.04447 -0.00623 0.01632 0.00020 80 3S 0.04224 -0.01858 -0.02916 0.00706 0.01856 81 3PX 0.00697 0.04992 0.01600 -0.00818 0.01626 82 3PY 0.00555 0.02879 -0.00129 -0.00407 0.01088 83 3PZ 0.00851 0.02899 0.00179 0.00773 0.00791 84 4XX 0.00257 0.00542 0.00423 -0.00088 0.00146 85 4YY -0.00051 -0.00385 -0.00115 0.00075 -0.00112 86 4ZZ -0.00182 -0.00145 -0.00179 -0.00074 -0.00047 87 4XY -0.00132 -0.00240 -0.00175 -0.00034 -0.00072 88 4XZ -0.00062 0.00331 0.00218 0.00040 0.00038 89 4YZ -0.00146 -0.00203 -0.00205 0.00001 -0.00143 90 13 H 1S 0.00542 -0.01560 -0.00530 -0.01098 0.00701 91 2S -0.00723 -0.01201 0.00069 -0.00855 0.00057 92 14 C 1S -0.00093 -0.00433 -0.00357 -0.00326 -0.00130 93 2S 0.00348 0.00709 0.00860 0.00681 0.00301 94 2PX 0.01107 0.07048 0.01577 -0.01881 0.01921 95 2PY 0.01085 0.06587 0.03180 0.01311 0.02103 96 2PZ 0.01342 0.04270 0.01765 -0.00452 0.01816 97 3S -0.00702 0.01092 0.01679 0.00739 -0.00098 98 3PX 0.01666 0.05554 0.01969 -0.00985 0.01868 99 3PY -0.00023 0.04603 0.02321 0.00381 0.01077 100 3PZ 0.00754 0.03219 0.00989 -0.00367 0.01157 101 4XX -0.00017 -0.00233 -0.00113 -0.00012 -0.00089 102 4YY -0.00011 0.00281 0.00007 -0.00014 0.00075 103 4ZZ 0.00015 -0.00117 0.00007 -0.00082 -0.00004 104 4XY 0.00079 0.00157 0.00125 -0.00056 0.00087 105 4XZ 0.00019 -0.00153 0.00013 0.00050 -0.00017 106 4YZ -0.00071 0.00051 -0.00108 -0.00007 -0.00056 107 15 H 1S 0.00472 0.00003 0.00551 -0.00221 0.00415 108 2S 0.00286 -0.00331 0.00607 -0.00361 0.00337 109 16 H 1S -0.00437 -0.00251 -0.00947 -0.00611 -0.00503 110 2S -0.00931 -0.00556 -0.01637 -0.00359 -0.00763 46 47 48 49 50 46 4XX 0.00106 47 4YY -0.00006 0.00098 48 4ZZ -0.00043 -0.00035 0.00145 49 4XY -0.00009 0.00011 -0.00006 0.00134 50 4XZ 0.00033 -0.00024 -0.00013 0.00045 0.00083 51 4YZ 0.00039 0.00035 -0.00072 -0.00033 0.00003 52 7 H 1S 0.00082 0.00256 -0.00312 -0.01259 -0.00824 53 2S 0.00155 0.00319 -0.00311 -0.01162 -0.00664 54 8 H 1S -0.00815 -0.00571 0.01414 0.00095 -0.00415 55 2S -0.00732 -0.00426 0.01324 0.00144 -0.00320 56 9 C 1S -0.00473 0.00216 0.00009 0.00004 -0.00440 57 2S 0.00833 -0.00483 -0.00104 -0.00018 0.00809 58 2PX -0.00117 0.00781 -0.00050 0.00051 -0.00875 59 2PY 0.00075 0.00169 -0.00122 0.01023 0.00134 60 2PZ -0.00885 0.00333 0.00989 0.00116 0.00176 61 3S 0.01007 -0.00546 -0.00223 0.00054 0.00931 62 3PX -0.00163 0.00361 0.00042 0.00069 -0.00443 63 3PY 0.00075 0.00054 -0.00064 0.00475 0.00097 64 3PZ -0.00429 0.00153 0.00454 0.00018 0.00082 65 4XX 0.00008 0.00009 -0.00054 -0.00031 -0.00027 66 4YY 0.00002 0.00037 -0.00006 0.00048 -0.00012 67 4ZZ -0.00048 -0.00023 0.00085 -0.00014 0.00008 68 4XY -0.00016 0.00020 -0.00008 0.00074 0.00035 69 4XZ -0.00013 -0.00033 0.00018 0.00029 0.00022 70 4YZ 0.00028 0.00022 -0.00056 0.00018 -0.00017 71 10 H 1S -0.00283 -0.00144 0.00708 -0.00197 0.00411 72 2S -0.00520 -0.00074 0.00808 -0.00156 0.00090 73 11 H 1S 0.00229 0.00184 -0.00100 0.00716 0.00211 74 2S -0.00034 0.00361 -0.00127 0.00670 -0.00021 75 12 C 1S -0.00150 -0.00061 0.00066 0.00117 0.00089 76 2S 0.00298 0.00059 -0.00190 -0.00247 -0.00198 77 2PX -0.00660 0.00014 0.00400 0.00570 0.00267 78 2PY 0.00255 0.00046 -0.00277 -0.00254 -0.00182 79 2PZ 0.00206 0.00044 -0.00207 -0.00168 -0.00076 80 3S 0.00309 0.00189 -0.00400 -0.00418 -0.00285 81 3PX -0.00241 -0.00013 0.00117 0.00251 0.00162 82 3PY 0.00032 0.00018 -0.00091 -0.00087 -0.00085 83 3PZ 0.00048 0.00013 -0.00090 -0.00100 -0.00037 84 4XX 0.00015 -0.00029 -0.00007 -0.00005 0.00031 85 4YY 0.00009 0.00013 -0.00009 0.00024 -0.00005 86 4ZZ -0.00026 0.00004 0.00033 -0.00004 -0.00002 87 4XY -0.00029 0.00016 0.00016 -0.00003 -0.00014 88 4XZ -0.00017 0.00000 0.00002 0.00025 0.00000 89 4YZ 0.00017 0.00008 -0.00011 -0.00005 -0.00004 90 13 H 1S -0.00110 0.00015 0.00119 0.00006 -0.00029 91 2S -0.00239 -0.00029 0.00283 0.00051 0.00035 92 14 C 1S 0.00034 0.00001 -0.00010 -0.00064 -0.00023 93 2S -0.00046 -0.00013 0.00027 0.00141 0.00059 94 2PX -0.00066 -0.00109 -0.00042 -0.00042 0.00112 95 2PY -0.00200 -0.00065 0.00126 0.00228 0.00187 96 2PZ -0.00026 -0.00046 -0.00012 0.00054 0.00054 97 3S -0.00038 -0.00046 0.00036 0.00221 0.00057 98 3PX -0.00032 -0.00108 -0.00036 0.00011 0.00138 99 3PY -0.00129 -0.00097 0.00119 0.00115 0.00130 100 3PZ -0.00017 -0.00038 -0.00018 0.00019 0.00038 101 4XX 0.00016 0.00000 -0.00011 -0.00020 -0.00007 102 4YY -0.00004 0.00001 -0.00001 0.00001 -0.00001 103 4ZZ -0.00003 -0.00003 0.00005 0.00006 0.00003 104 4XY -0.00011 -0.00002 0.00006 0.00015 0.00009 105 4XZ 0.00000 0.00001 0.00002 0.00003 0.00000 106 4YZ 0.00010 0.00001 -0.00010 -0.00016 -0.00007 107 15 H 1S -0.00018 -0.00009 0.00021 0.00078 0.00021 108 2S -0.00075 -0.00015 0.00093 0.00064 0.00043 109 16 H 1S 0.00056 -0.00005 -0.00066 -0.00111 -0.00042 110 2S 0.00072 0.00016 -0.00062 -0.00211 -0.00106 51 52 53 54 55 51 4YZ 0.00100 52 7 H 1S 0.00832 0.21668 53 2S 0.00785 0.17012 0.15408 54 8 H 1S -0.00977 -0.02350 -0.04480 0.21576 55 2S -0.00992 -0.04727 -0.04821 0.17210 0.15934 56 9 C 1S -0.00001 0.00852 0.00965 0.00761 0.01073 57 2S -0.00004 -0.01972 -0.02053 -0.01855 -0.02323 58 2PX 0.00089 0.02973 0.05819 0.01565 0.02998 59 2PY 0.00480 -0.01456 -0.02680 -0.00946 -0.01699 60 2PZ -0.00151 0.00087 0.00298 0.02886 0.06956 61 3S 0.00125 -0.03228 -0.02462 -0.03870 -0.04185 62 3PX -0.00077 0.01143 0.01885 0.02247 0.02465 63 3PY 0.00236 -0.00825 -0.01268 -0.00629 -0.00875 64 3PZ -0.00021 0.00464 0.00392 0.01653 0.03023 65 4XX 0.00028 0.00629 0.00334 -0.00295 -0.00526 66 4YY 0.00025 -0.00055 0.00039 -0.00104 -0.00038 67 4ZZ -0.00053 -0.00297 -0.00222 0.00701 0.00825 68 4XY -0.00001 -0.00557 -0.00526 -0.00156 -0.00058 69 4XZ -0.00019 -0.00256 -0.00451 0.00436 0.00173 70 4YZ 0.00023 -0.00022 0.00050 -0.00333 -0.00406 71 10 H 1S -0.00308 -0.01103 -0.00812 0.02681 0.04969 72 2S -0.00455 -0.01160 -0.00863 0.05051 0.07329 73 11 H 1S 0.00295 -0.01721 -0.01687 -0.01154 -0.01074 74 2S 0.00236 -0.01477 -0.01310 -0.01044 -0.00729 75 12 C 1S -0.00039 -0.00841 -0.01007 0.00568 0.00473 76 2S 0.00076 0.01818 0.02255 -0.01135 -0.01053 77 2PX -0.00036 -0.02478 -0.05281 0.01551 0.01787 78 2PY -0.00008 0.02022 0.02622 -0.01224 -0.00573 79 2PZ -0.00057 0.01197 0.00642 0.00075 -0.01980 80 3S 0.00321 0.04533 0.05087 -0.03784 -0.03517 81 3PX -0.00058 -0.01407 -0.02802 0.00335 0.00363 82 3PY -0.00015 0.00915 0.00617 -0.00244 -0.00248 83 3PZ 0.00013 0.01172 0.00665 -0.00226 -0.00994 84 4XX -0.00018 -0.00222 -0.00269 0.00012 -0.00098 85 4YY 0.00018 0.00022 0.00048 -0.00064 -0.00090 86 4ZZ -0.00007 0.00055 0.00057 0.00126 0.00310 87 4XY 0.00000 0.00076 0.00109 0.00035 0.00156 88 4XZ -0.00001 -0.00132 -0.00221 0.00094 -0.00008 89 4YZ 0.00002 0.00065 0.00139 -0.00023 -0.00057 90 13 H 1S 0.00029 0.00194 0.00346 -0.00193 0.01453 91 2S -0.00054 -0.00450 -0.00463 0.01116 0.02732 92 14 C 1S -0.00013 0.00277 0.00548 -0.00084 0.00168 93 2S 0.00036 -0.00627 -0.01200 0.00073 -0.00450 94 2PX -0.00142 -0.00518 -0.01145 0.00169 -0.00035 95 2PY -0.00047 -0.01572 -0.03700 0.00749 -0.00417 96 2PZ -0.00012 -0.00309 -0.01160 -0.00189 -0.00100 97 3S -0.00022 -0.01493 -0.02055 0.00872 0.00047 98 3PX -0.00059 -0.00669 -0.01431 -0.00187 -0.00564 99 3PY -0.00106 -0.01374 -0.02523 0.01108 0.00508 100 3PZ -0.00024 -0.00244 -0.00820 -0.00112 -0.00229 101 4XX -0.00001 0.00076 0.00176 -0.00046 -0.00048 102 4YY -0.00003 0.00007 -0.00049 0.00015 -0.00006 103 4ZZ 0.00002 -0.00038 -0.00015 -0.00010 0.00062 104 4XY 0.00001 -0.00072 -0.00122 0.00001 0.00034 105 4XZ 0.00005 -0.00011 -0.00007 -0.00014 -0.00008 106 4YZ -0.00004 0.00084 0.00127 0.00001 -0.00049 107 15 H 1S 0.00034 -0.00274 -0.00433 -0.00165 0.00192 108 2S 0.00002 -0.00414 -0.00511 0.00145 0.00845 109 16 H 1S -0.00038 0.00480 0.01042 -0.00035 -0.00118 110 2S -0.00058 0.01131 0.01839 0.00135 0.00130 56 57 58 59 60 56 9 C 1S 2.05116 57 2S -0.05403 0.30655 58 2PX -0.00025 -0.00108 0.38222 59 2PY -0.00087 0.00082 0.00534 0.40865 60 2PZ -0.00463 0.00478 -0.00373 -0.00955 0.39747 61 3S -0.18781 0.28644 0.00271 -0.02671 -0.00332 62 3PX 0.00167 -0.00397 0.17337 -0.00136 0.00073 63 3PY -0.00012 0.00315 -0.00458 0.17869 -0.00288 64 3PZ 0.00049 0.00301 -0.00325 -0.00214 0.17589 65 4XX -0.01502 -0.00655 -0.00383 -0.00257 -0.01202 66 4YY -0.01784 -0.00056 0.00983 0.01787 0.00222 67 4ZZ -0.01737 -0.00168 -0.00458 -0.01244 0.01509 68 4XY -0.00118 0.00262 -0.00195 0.01339 0.00682 69 4XZ 0.00031 -0.00075 -0.01170 0.00688 -0.00330 70 4YZ 0.00074 -0.00172 0.00670 0.00482 -0.01298 71 10 H 1S -0.05456 0.10519 -0.03842 -0.11299 0.24169 72 2S -0.00559 0.02058 -0.03065 -0.09476 0.20938 73 11 H 1S -0.05335 0.10325 0.08418 0.25392 0.02707 74 2S -0.00579 0.02080 0.07972 0.22480 0.02328 75 12 C 1S 0.01244 -0.02132 -0.04776 0.03738 0.03838 76 2S -0.02353 0.03799 0.09865 -0.07861 -0.08001 77 2PX 0.04528 -0.09086 -0.12452 0.13123 0.12293 78 2PY -0.03027 0.06378 0.12357 -0.07240 -0.07602 79 2PZ -0.03434 0.06856 0.12757 -0.08185 -0.07302 80 3S 0.00227 0.00767 0.08845 -0.06916 -0.08702 81 3PX 0.00518 -0.02017 -0.04132 0.03503 0.04401 82 3PY -0.00161 0.01198 0.04279 -0.02372 -0.03458 83 3PZ -0.00460 0.01666 0.03388 -0.02199 -0.02834 84 4XX -0.00249 0.00443 -0.00655 -0.00516 -0.00456 85 4YY -0.00035 -0.00010 0.00196 0.01157 -0.00017 86 4ZZ 0.00035 -0.00140 -0.00151 -0.00150 0.01060 87 4XY 0.00344 -0.00625 -0.00222 -0.00023 0.00674 88 4XZ 0.00326 -0.00597 -0.00398 0.00650 -0.00231 89 4YZ -0.00347 0.00642 0.00820 -0.00051 -0.00067 90 13 H 1S 0.01180 -0.02695 -0.03159 0.01003 0.03613 91 2S 0.01592 -0.03155 -0.05996 0.01976 0.07617 92 14 C 1S -0.00393 0.00890 0.01041 -0.01424 -0.00040 93 2S 0.00712 -0.01814 -0.02386 0.03265 -0.00107 94 2PX -0.00881 0.02286 0.00385 -0.04293 -0.01460 95 2PY 0.00955 -0.02348 -0.04340 0.01894 0.00728 96 2PZ 0.00517 -0.00792 -0.01227 -0.00238 -0.01604 97 3S 0.00952 -0.01685 -0.02241 0.05366 -0.01962 98 3PX -0.00370 0.00917 -0.01798 -0.02192 -0.01601 99 3PY 0.00394 -0.00648 -0.02862 -0.00154 0.00491 100 3PZ 0.00203 -0.00492 -0.00350 -0.01719 -0.01315 101 4XX -0.00145 0.00270 0.00334 -0.00448 -0.00267 102 4YY -0.00036 0.00057 0.00267 -0.00170 -0.00088 103 4ZZ 0.00072 -0.00132 -0.00305 0.00249 0.00207 104 4XY 0.00099 -0.00201 -0.00429 0.00445 0.00232 105 4XZ 0.00046 -0.00120 -0.00162 0.00175 0.00029 106 4YZ -0.00185 0.00350 0.00569 -0.00450 -0.00247 107 15 H 1S 0.00790 -0.01546 -0.02187 0.02404 0.00417 108 2S 0.00736 -0.01376 -0.03375 0.02351 0.02623 109 16 H 1S -0.00951 0.02012 0.02825 -0.02830 -0.01231 110 2S -0.01218 0.02650 0.05086 -0.05693 -0.01358 61 62 63 64 65 61 3S 0.30843 62 3PX -0.00478 0.08376 63 3PY -0.00871 -0.00544 0.08042 64 3PZ -0.00251 -0.00119 -0.00070 0.08036 65 4XX -0.00586 -0.00095 -0.00153 -0.00515 0.00134 66 4YY 0.00019 0.00381 0.00745 0.00117 -0.00037 67 4ZZ -0.00051 -0.00199 -0.00482 0.00655 -0.00043 68 4XY 0.00142 -0.00070 0.00613 0.00285 -0.00045 69 4XZ -0.00107 -0.00457 0.00281 -0.00130 0.00016 70 4YZ -0.00124 0.00245 0.00202 -0.00556 0.00021 71 10 H 1S 0.10013 -0.01627 -0.04574 0.10643 -0.00863 72 2S 0.00755 -0.01057 -0.03760 0.09039 -0.00671 73 11 H 1S 0.08352 0.03388 0.11029 0.01369 -0.00604 74 2S 0.00287 0.03272 0.09597 0.01247 -0.00465 75 12 C 1S -0.00862 -0.01144 0.01362 0.01134 -0.00237 76 2S 0.02572 0.03237 -0.03494 -0.02433 0.00390 77 2PX -0.11101 -0.04129 0.05227 0.05771 0.00675 78 2PY 0.04011 0.06351 -0.02201 -0.04267 0.00490 79 2PZ 0.09453 0.07608 -0.05699 -0.03331 0.00538 80 3S -0.00222 0.02630 -0.02810 -0.02959 0.00440 81 3PX -0.02794 -0.00730 0.01210 0.01896 0.00461 82 3PY -0.00136 0.02515 -0.00957 -0.01725 0.00425 83 3PZ 0.02200 0.02425 -0.01656 -0.01414 0.00331 84 4XX 0.00591 -0.00178 -0.00249 -0.00258 0.00031 85 4YY 0.00069 0.00035 0.00489 -0.00014 -0.00046 86 4ZZ -0.00417 -0.00108 0.00049 0.00454 -0.00023 87 4XY -0.00747 -0.00149 0.00049 0.00298 -0.00025 88 4XZ -0.00583 -0.00110 0.00230 -0.00103 0.00033 89 4YZ 0.00877 0.00417 -0.00078 -0.00063 -0.00033 90 13 H 1S -0.05971 -0.02578 0.01860 0.01923 0.00009 91 2S -0.06315 -0.03461 0.02226 0.03406 -0.00169 92 14 C 1S 0.00708 0.00394 -0.00424 0.00036 -0.00066 93 2S -0.01088 -0.00885 0.00958 -0.00223 0.00125 94 2PX 0.03832 0.02522 -0.02003 -0.01852 0.00656 95 2PY -0.02858 -0.01129 -0.00653 0.01648 0.00848 96 2PZ -0.05739 -0.00255 0.00525 -0.01046 0.00464 97 3S -0.01240 -0.00687 0.01819 -0.01053 0.00115 98 3PX 0.01276 0.00552 -0.01114 -0.01193 0.00568 99 3PY -0.01140 -0.00473 -0.00713 0.00623 0.00492 100 3PZ -0.02183 0.00302 -0.00633 -0.00763 0.00377 101 4XX 0.00454 0.00133 -0.00193 -0.00138 -0.00026 102 4YY 0.00013 0.00175 -0.00110 -0.00013 0.00040 103 4ZZ -0.00325 -0.00188 0.00207 0.00052 -0.00021 104 4XY -0.00424 -0.00190 0.00243 0.00100 0.00008 105 4XZ -0.00191 -0.00154 0.00081 0.00083 -0.00010 106 4YZ 0.00635 0.00347 -0.00254 -0.00153 0.00001 107 15 H 1S -0.04524 -0.01373 0.01764 -0.00198 -0.00018 108 2S -0.04637 -0.02005 0.01881 0.00951 -0.00091 109 16 H 1S 0.05160 0.02083 -0.01381 -0.01432 -0.00076 110 2S 0.05534 0.03018 -0.02663 -0.01323 -0.00081 66 67 68 69 70 66 4YY 0.00151 67 4ZZ -0.00048 0.00153 68 4XY 0.00055 -0.00006 0.00100 69 4XZ 0.00003 -0.00018 0.00024 0.00079 70 4YZ 0.00045 -0.00073 -0.00003 -0.00008 0.00077 71 10 H 1S -0.00452 0.01339 0.00171 -0.00301 -0.01045 72 2S -0.00451 0.01300 0.00121 -0.00252 -0.00914 73 11 H 1S 0.01434 -0.00790 0.00983 0.00141 0.00349 74 2S 0.01364 -0.00720 0.00861 0.00143 0.00429 75 12 C 1S 0.00015 0.00022 0.00428 0.00405 -0.00293 76 2S -0.00067 -0.00144 -0.00837 -0.00754 0.00542 77 2PX -0.00146 0.00034 0.00420 0.00525 -0.00711 78 2PY -0.00944 0.00103 -0.00033 -0.00754 -0.00055 79 2PZ 0.00084 -0.00932 -0.00774 0.00056 0.00085 80 3S -0.00138 -0.00198 -0.00702 -0.00746 0.00551 81 3PX -0.00276 -0.00020 0.00138 0.00180 -0.00392 82 3PY -0.00411 -0.00083 -0.00126 -0.00241 -0.00053 83 3PZ -0.00107 -0.00348 -0.00237 0.00052 -0.00054 84 4XX -0.00062 -0.00005 -0.00004 0.00034 -0.00026 85 4YY 0.00093 -0.00042 0.00040 0.00025 0.00034 86 4ZZ -0.00038 0.00082 0.00028 -0.00034 -0.00045 87 4XY -0.00002 0.00046 0.00020 -0.00008 -0.00017 88 4XZ 0.00018 -0.00040 0.00006 0.00046 0.00000 89 4YZ 0.00031 -0.00024 0.00010 -0.00006 0.00013 90 13 H 1S -0.00359 0.00640 0.00178 -0.00435 -0.00070 91 2S -0.00338 0.00760 0.00356 -0.00209 -0.00310 92 14 C 1S -0.00147 0.00123 0.00075 -0.00098 -0.00040 93 2S 0.00293 -0.00265 -0.00147 0.00206 0.00081 94 2PX -0.01038 0.00092 0.00128 -0.00063 -0.00486 95 2PY -0.00023 -0.00471 -0.00507 0.00298 -0.00167 96 2PZ -0.00415 -0.00063 -0.00057 0.00026 -0.00296 97 3S 0.00368 -0.00382 -0.00065 0.00318 0.00129 98 3PX -0.00660 -0.00033 -0.00023 0.00038 -0.00315 99 3PY -0.00237 -0.00149 -0.00210 0.00173 -0.00227 100 3PZ -0.00340 -0.00051 -0.00123 -0.00006 -0.00179 101 4XX -0.00002 0.00006 -0.00004 -0.00013 0.00016 102 4YY -0.00023 -0.00011 -0.00020 -0.00012 -0.00007 103 4ZZ -0.00007 0.00029 0.00032 -0.00001 -0.00010 104 4XY -0.00012 0.00010 0.00029 0.00014 -0.00021 105 4XZ 0.00024 0.00000 -0.00004 0.00002 0.00014 106 4YZ -0.00013 -0.00013 -0.00008 -0.00008 0.00002 107 15 H 1S 0.00017 0.00053 0.00101 0.00047 -0.00074 108 2S -0.00063 0.00233 0.00199 0.00009 -0.00162 109 16 H 1S -0.00191 0.00059 0.00077 -0.00094 0.00008 110 2S -0.00257 0.00104 -0.00040 -0.00207 0.00004 71 72 73 74 75 71 10 H 1S 0.21577 72 2S 0.16594 0.15160 73 11 H 1S -0.02406 -0.04443 0.21631 74 2S -0.04764 -0.04637 0.17234 0.15759 75 12 C 1S 0.00951 0.01251 0.00816 0.01107 2.05401 76 2S -0.02259 -0.02884 -0.02066 -0.02332 -0.06496 77 2PX 0.01701 0.03679 0.01765 0.02000 -0.00334 78 2PY -0.00215 0.00948 -0.02598 -0.05962 0.00350 79 2PZ -0.02845 -0.06567 -0.00779 -0.02263 0.00055 80 3S -0.03871 -0.03621 -0.02928 -0.02554 -0.15621 81 3PX 0.01270 0.01654 -0.00157 -0.00842 0.00395 82 3PY -0.01087 -0.00349 -0.01577 -0.02678 -0.00980 83 3PZ -0.01407 -0.02236 -0.00783 -0.01486 0.00757 84 4XX 0.00059 -0.00084 -0.00405 -0.00554 -0.01383 85 4YY -0.00371 -0.00385 0.00866 0.00874 -0.01544 86 4ZZ 0.00750 0.00883 -0.00167 -0.00188 -0.01808 87 4XY 0.00258 0.00449 -0.00204 -0.00004 0.00205 88 4XZ -0.00519 -0.00359 0.00083 0.00199 0.00255 89 4YZ 0.00072 -0.00187 0.00398 0.00231 0.00291 90 13 H 1S 0.02650 0.05139 -0.01367 -0.01185 -0.05968 91 2S 0.04831 0.07180 -0.01170 -0.00909 -0.00934 92 14 C 1S 0.00809 0.00715 -0.00559 -0.00882 0.02127 93 2S -0.01816 -0.01632 0.01300 0.01897 -0.04142 94 2PX 0.01478 0.01533 -0.04236 -0.07067 0.03953 95 2PY -0.01732 -0.02884 -0.01086 -0.00820 -0.07458 96 2PZ -0.00573 0.01733 -0.02063 -0.02373 0.02716 97 3S -0.03405 -0.02924 0.02516 0.02978 -0.01221 98 3PX 0.00232 0.00304 -0.03059 -0.04642 0.00846 99 3PY -0.00046 -0.00412 -0.01631 -0.01980 -0.01622 100 3PZ -0.00342 0.00530 -0.02260 -0.02575 0.00505 101 4XX 0.00022 -0.00082 -0.00089 -0.00110 0.00134 102 4YY -0.00027 -0.00053 -0.00111 -0.00179 -0.00328 103 4ZZ 0.00118 0.00287 0.00048 0.00066 0.00235 104 4XY 0.00032 0.00171 0.00077 0.00070 0.00328 105 4XZ -0.00066 -0.00066 0.00090 0.00176 -0.00190 106 4YZ 0.00006 -0.00163 -0.00075 -0.00189 0.00269 107 15 H 1S -0.00246 0.01702 0.00403 0.00860 0.01184 108 2S 0.01432 0.03251 0.00243 0.00566 0.01464 109 16 H 1S 0.00560 -0.00137 -0.00749 -0.01768 0.01272 110 2S 0.01226 0.00237 -0.01867 -0.02827 0.01424 76 77 78 79 80 76 2S 0.32941 77 2PX 0.00282 0.36652 78 2PY -0.00578 -0.03839 0.39935 79 2PZ 0.00510 -0.01905 -0.03008 0.39738 80 3S 0.24553 -0.02572 0.03782 -0.02965 0.20890 81 3PX -0.00620 0.17211 0.03810 0.03072 -0.01741 82 3PY 0.02466 0.03734 0.14385 0.02156 0.02901 83 3PZ -0.02011 0.01781 0.02642 0.13486 -0.02272 84 4XX -0.01019 0.00068 0.00629 0.00801 -0.00731 85 4YY -0.00629 -0.00570 -0.01177 -0.00035 -0.00452 86 4ZZ -0.00199 0.00385 0.01184 -0.01536 0.00110 87 4XY -0.00511 -0.00114 0.00083 -0.01041 -0.00237 88 4XZ -0.00498 0.00825 -0.00590 0.00606 -0.00500 89 4YZ -0.00630 -0.00976 0.00065 0.00924 -0.00499 90 13 H 1S 0.11304 0.06290 0.10263 -0.23939 0.10996 91 2S 0.02184 0.06088 0.08813 -0.22099 0.03438 92 14 C 1S -0.04209 -0.03798 0.07499 -0.03106 -0.00517 93 2S 0.07299 0.07369 -0.14568 0.06028 0.02243 94 2PX -0.07803 0.11939 0.23993 0.03897 -0.05299 95 2PY 0.15017 0.23830 -0.12302 0.16135 0.07973 96 2PZ -0.05490 0.04233 0.15746 0.04623 -0.03626 97 3S 0.04291 0.06248 -0.13368 0.06872 -0.00012 98 3PX -0.02342 0.10764 0.12815 0.04446 -0.01829 99 3PY 0.04233 0.13083 -0.00725 0.08403 0.01633 100 3PZ -0.01037 0.04798 0.08454 0.04544 -0.00774 101 4XX -0.00302 -0.01119 0.00166 -0.00043 -0.00121 102 4YY 0.00564 0.00745 0.00527 0.00533 0.00401 103 4ZZ -0.00584 -0.00273 0.00616 -0.01062 -0.00330 104 4XY -0.00633 0.00474 0.00682 -0.00547 -0.00388 105 4XZ 0.00400 -0.00102 -0.00614 -0.00358 0.00342 106 4YZ -0.00471 -0.00502 0.00454 0.00852 -0.00342 107 15 H 1S -0.02893 -0.00646 0.03014 -0.02758 -0.02328 108 2S -0.03434 0.00143 0.05108 -0.07164 -0.02048 109 16 H 1S -0.02783 -0.02536 0.03189 0.00350 -0.02333 110 2S -0.02711 -0.05387 0.05842 0.01982 -0.01635 81 82 83 84 85 81 3PX 0.09534 82 3PY 0.04143 0.06547 83 3PZ 0.02811 0.02377 0.05374 84 4XX 0.00301 0.00241 0.00432 0.00119 85 4YY -0.00488 -0.00597 -0.00141 -0.00011 0.00115 86 4ZZ 0.00187 0.00361 -0.00404 -0.00012 -0.00035 87 4XY -0.00176 -0.00095 -0.00339 -0.00031 -0.00001 88 4XZ 0.00370 -0.00057 0.00270 0.00017 0.00017 89 4YZ -0.00335 -0.00141 0.00275 0.00042 0.00038 90 13 H 1S 0.01645 0.03670 -0.07686 -0.00705 -0.00595 91 2S 0.01714 0.02553 -0.06637 -0.00475 -0.00437 92 14 C 1S -0.00727 0.01354 -0.00367 0.00118 -0.00324 93 2S 0.01881 -0.03425 0.00998 -0.00278 0.00567 94 2PX 0.10826 0.10058 0.05340 0.01317 -0.00855 95 2PY 0.11443 0.01608 0.05308 -0.00079 -0.00662 96 2PZ 0.04362 0.07730 0.04036 0.00059 -0.00605 97 3S 0.01582 -0.03179 0.01493 -0.00184 0.00581 98 3PX 0.08148 0.06529 0.03968 0.00734 -0.00634 99 3PY 0.07296 0.02834 0.03623 0.00207 -0.00520 100 3PZ 0.03971 0.04680 0.02969 0.00170 -0.00438 101 4XX -0.00501 -0.00152 -0.00070 0.00022 0.00018 102 4YY 0.00498 0.00404 0.00254 0.00013 -0.00052 103 4ZZ -0.00177 0.00087 -0.00293 -0.00016 0.00008 104 4XY 0.00264 0.00266 -0.00046 0.00004 -0.00027 105 4XZ -0.00206 -0.00231 -0.00229 -0.00041 0.00001 106 4YZ -0.00033 0.00088 0.00332 0.00064 0.00001 107 15 H 1S -0.00678 0.01235 -0.00387 -0.00304 0.00133 108 2S -0.00347 0.01618 -0.01723 -0.00299 -0.00047 109 16 H 1S -0.00142 -0.00071 0.00519 0.00515 0.00260 110 2S -0.01004 0.00763 0.01058 0.00520 0.00071 86 87 88 89 90 86 4ZZ 0.00149 87 4XY 0.00067 0.00068 88 4XZ -0.00038 -0.00010 0.00061 89 4YZ -0.00059 -0.00031 -0.00014 0.00104 90 13 H 1S 0.01320 0.00518 -0.00546 -0.01008 0.21878 91 2S 0.01334 0.00669 -0.00372 -0.00866 0.17523 92 14 C 1S 0.00284 0.00336 -0.00204 0.00228 0.01384 93 2S -0.00646 -0.00626 0.00434 -0.00416 -0.03034 94 2PX 0.00260 -0.00565 0.00018 0.00421 0.00767 95 2PY -0.00677 -0.00582 0.00676 -0.00526 -0.02984 96 2PZ 0.00958 0.00505 0.00397 -0.00980 0.02691 97 3S -0.00690 -0.00562 0.00497 -0.00300 -0.04636 98 3PX 0.00143 -0.00360 0.00158 0.00000 0.00676 99 3PY -0.00169 -0.00267 0.00354 -0.00247 -0.01353 100 3PZ 0.00349 0.00069 0.00219 -0.00418 0.00826 101 4XX -0.00021 -0.00002 -0.00033 0.00063 -0.00307 102 4YY 0.00003 -0.00022 0.00006 -0.00010 0.00126 103 4ZZ 0.00076 0.00050 -0.00010 -0.00042 0.00609 104 4XY 0.00064 0.00046 0.00013 -0.00038 0.00408 105 4XZ 0.00003 0.00026 -0.00006 -0.00016 0.00219 106 4YZ -0.00052 -0.00040 -0.00011 0.00090 -0.00779 107 15 H 1S 0.00574 0.00352 0.00206 -0.00766 0.03167 108 2S 0.00802 0.00524 0.00056 -0.00724 0.05972 109 16 H 1S -0.00383 -0.00555 -0.00183 0.00641 -0.02653 110 2S -0.00297 -0.00413 -0.00282 0.00736 -0.03137 91 92 93 94 95 91 2S 0.16282 92 14 C 1S 0.01793 2.05385 93 2S -0.03652 -0.06300 0.31885 94 2PX 0.01075 0.00162 -0.00164 0.37433 95 2PY -0.06509 -0.00262 0.00295 -0.03708 0.39814 96 2PZ 0.06339 0.00059 -0.00081 -0.02329 -0.02043 97 3S -0.04542 -0.16232 0.26318 -0.00922 0.00719 98 3PX 0.00591 -0.00323 0.00883 0.19937 0.03434 99 3PY -0.02268 0.00655 -0.01685 0.03351 0.18076 100 3PZ 0.01896 -0.00287 0.00697 0.03133 0.02262 101 4XX -0.00296 -0.01582 -0.00741 0.00131 -0.00768 102 4YY -0.00058 -0.01689 -0.00460 0.00532 0.01140 103 4ZZ 0.00801 -0.01948 0.00012 -0.00156 -0.01327 104 4XY 0.00586 0.00368 -0.00819 -0.00024 -0.00013 105 4XZ 0.00103 0.00410 -0.00836 -0.01194 0.00737 106 4YZ -0.00733 0.00182 -0.00415 0.01164 -0.00254 107 15 H 1S 0.05705 -0.06048 0.11684 -0.05839 -0.10476 108 2S 0.08071 -0.01296 0.03420 -0.05476 -0.08562 109 16 H 1S -0.02969 -0.06054 0.11748 0.18061 -0.12604 110 2S -0.03446 -0.01378 0.03616 0.15402 -0.10197 96 97 98 99 100 96 2PZ 0.39893 97 3S 0.00990 0.22915 98 3PX 0.02790 0.00445 0.11944 99 3PY 0.02387 -0.01118 0.04652 0.09414 100 3PZ 0.16454 0.00894 0.03891 0.02969 0.07646 101 4XX -0.00960 -0.00536 -0.00167 -0.00392 -0.00459 102 4YY 0.00106 -0.00307 0.00453 0.00630 0.00213 103 4ZZ 0.01227 0.00109 -0.00125 -0.00539 0.00368 104 4XY 0.01206 -0.00643 0.00102 0.00155 0.00460 105 4XZ -0.00227 -0.00691 -0.00595 0.00202 -0.00196 106 4YZ -0.01131 -0.00344 0.00449 -0.00029 -0.00356 107 15 H 1S 0.23530 0.10305 -0.01749 -0.04267 0.08538 108 2S 0.20104 0.03031 -0.01849 -0.03141 0.07025 109 16 H 1S -0.14745 0.09095 0.06866 -0.05429 -0.04869 110 2S -0.13193 0.02254 0.05599 -0.04077 -0.04387 101 102 103 104 105 101 4XX 0.00083 102 4YY 0.00000 0.00074 103 4ZZ 0.00000 -0.00022 0.00114 104 4XY -0.00025 0.00010 0.00047 0.00076 105 4XZ 0.00004 0.00011 -0.00021 0.00019 0.00076 106 4YZ 0.00060 0.00012 -0.00054 -0.00041 -0.00031 107 15 H 1S -0.00673 -0.00444 0.01165 0.00451 -0.00428 108 2S -0.00520 -0.00309 0.01040 0.00628 -0.00136 109 16 H 1S 0.00441 -0.00271 -0.00140 -0.00817 -0.00997 110 2S 0.00562 -0.00123 -0.00253 -0.00628 -0.00692 106 107 108 109 110 106 4YZ 0.00105 107 15 H 1S -0.01005 0.21566 108 2S -0.00912 0.16317 0.14043 109 16 H 1S 0.00923 -0.03731 -0.06357 0.21601 110 2S 0.00974 -0.06382 -0.07121 0.16373 0.13945 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05381 2 2S -0.01378 0.31846 3 2PX 0.00000 0.00000 0.40832 4 2PY 0.00000 0.00000 0.00000 0.40912 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35314 6 3S -0.02992 0.21341 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09629 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08827 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12698 10 4XX -0.00141 -0.00189 0.00000 0.00000 0.00000 11 4YY -0.00167 0.00237 0.00000 0.00000 0.00000 12 4ZZ -0.00106 -0.00896 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00211 0.03297 0.03136 0.04841 0.02020 17 2S -0.00121 0.01644 0.01830 0.03014 0.01220 18 3 H 1S -0.00213 0.03343 0.01495 0.08530 0.00029 19 2S -0.00133 0.01784 0.00829 0.05176 0.00024 20 4 C 1S 0.00000 -0.00092 -0.00343 -0.00021 -0.00060 21 2S -0.00094 0.01596 0.04282 0.00255 0.00761 22 2PX -0.00349 0.04220 0.04946 0.00844 0.03579 23 2PY -0.00016 0.00199 0.00788 0.00327 -0.00120 24 2PZ -0.00063 0.00760 0.03592 -0.00115 0.01203 25 3S -0.00030 0.00826 0.02151 0.00110 0.00280 26 3PX -0.00165 0.01838 0.00109 0.00170 0.01452 27 3PY -0.00013 0.00137 0.00333 0.00437 -0.00073 28 3PZ -0.00030 0.00328 0.01403 -0.00133 0.03043 29 4XX -0.00020 0.00210 -0.00106 0.00057 0.00175 30 4YY 0.00001 -0.00085 -0.00137 0.00010 -0.00028 31 4ZZ 0.00001 -0.00040 -0.00044 -0.00002 0.00002 32 4XY -0.00004 0.00034 0.00045 0.00166 0.00023 33 4XZ -0.00010 0.00080 0.00134 0.00020 0.00056 34 4YZ -0.00001 0.00010 0.00034 0.00028 0.00004 35 5 H 1S 0.00000 -0.00031 -0.00064 -0.00004 -0.00019 36 2S 0.00029 -0.00439 -0.00761 -0.00066 -0.00247 37 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 -0.00006 -0.00012 -0.00011 -0.00001 39 2PX 0.00000 -0.00016 -0.00013 -0.00024 -0.00003 40 2PY 0.00000 -0.00009 -0.00030 -0.00009 -0.00001 41 2PZ 0.00000 -0.00001 -0.00004 0.00000 -0.00002 42 3S 0.00004 -0.00067 -0.00073 -0.00279 0.00010 43 3PX 0.00006 -0.00115 -0.00001 -0.00111 0.00026 44 3PY 0.00003 -0.00042 -0.00263 -0.00064 0.00009 45 3PZ 0.00000 -0.00006 0.00023 0.00002 -0.00014 46 4XX 0.00000 0.00001 0.00001 0.00003 0.00001 47 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00001 48 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00001 0.00004 0.00002 0.00001 50 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00002 0.00000 0.00000 52 7 H 1S 0.00000 -0.00001 -0.00001 -0.00003 0.00000 53 2S 0.00003 -0.00063 -0.00079 -0.00002 0.00001 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S -0.00001 0.00017 0.00048 0.00005 -0.00035 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00003 -0.00006 0.00006 -0.00003 62 3PX 0.00000 0.00004 -0.00018 0.00009 -0.00005 63 3PY 0.00000 -0.00001 -0.00001 -0.00002 0.00000 64 3PZ 0.00000 0.00001 0.00002 0.00001 0.00001 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00002 0.00012 0.00001 0.00005 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 -0.00001 0.00000 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.22842 7 3PX 0.00000 0.07918 8 3PY 0.00000 0.00000 0.06219 9 3PZ 0.00000 0.00000 0.00000 0.15166 10 4XX -0.00099 0.00000 0.00000 0.00000 0.00068 11 4YY 0.00226 0.00000 0.00000 0.00000 -0.00010 12 4ZZ -0.00596 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 H 1S 0.03853 0.01677 0.02278 0.01033 -0.00017 17 2S 0.01993 0.01428 0.02264 0.00948 0.00007 18 3 H 1S 0.03514 0.00935 0.04227 0.00002 -0.00093 19 2S 0.01740 0.00763 0.03997 0.00011 -0.00155 20 4 C 1S -0.00090 -0.00206 -0.00016 -0.00036 -0.00020 21 2S 0.01671 0.02253 0.00208 0.00381 0.00216 22 2PX 0.03492 0.00374 0.00359 0.01731 -0.00080 23 2PY 0.00060 0.00326 0.00639 -0.00107 0.00054 24 2PZ 0.00652 0.01717 -0.00113 0.03195 0.00155 25 3S 0.00100 0.01324 0.00100 0.00036 0.00196 26 3PX 0.01920 0.00086 0.00188 0.01408 -0.00104 27 3PY 0.00012 0.00240 0.00693 -0.00108 0.00026 28 3PZ 0.00386 0.01396 -0.00157 0.05953 0.00098 29 4XX 0.00221 -0.00113 0.00029 0.00138 -0.00009 30 4YY -0.00204 -0.00100 -0.00019 -0.00038 -0.00001 31 4ZZ -0.00058 0.00040 -0.00011 -0.00065 0.00001 32 4XY 0.00014 0.00002 0.00056 0.00001 -0.00003 33 4XZ 0.00023 0.00009 0.00000 0.00072 0.00011 34 4YZ 0.00005 0.00006 0.00013 0.00008 -0.00001 35 5 H 1S -0.00402 -0.00288 0.00005 -0.00073 0.00006 36 2S -0.01235 -0.00889 -0.00034 -0.00279 0.00023 37 6 C 1S 0.00005 0.00005 0.00005 0.00000 0.00000 38 2S -0.00102 -0.00081 -0.00094 -0.00003 0.00000 39 2PX -0.00176 0.00016 -0.00018 -0.00031 0.00000 40 2PY -0.00047 -0.00219 0.00010 -0.00010 0.00001 41 2PZ -0.00026 -0.00032 0.00016 -0.00079 0.00000 42 3S -0.00309 -0.00178 -0.00469 0.00007 -0.00005 43 3PX -0.00303 0.00036 0.00028 0.00035 -0.00003 44 3PY -0.00026 -0.00500 0.00001 0.00024 -0.00004 45 3PZ -0.00053 0.00011 0.00022 -0.00082 0.00003 46 4XX 0.00011 -0.00005 0.00023 0.00014 0.00000 47 4YY -0.00011 0.00007 -0.00004 -0.00007 0.00000 48 4ZZ 0.00004 0.00008 -0.00006 -0.00002 0.00000 49 4XY 0.00009 0.00004 0.00006 0.00002 0.00000 50 4XZ 0.00000 0.00004 -0.00002 0.00009 0.00000 51 4YZ 0.00002 0.00007 -0.00001 0.00010 0.00000 52 7 H 1S -0.00075 0.00001 -0.00025 -0.00001 0.00000 53 2S -0.00354 -0.00089 0.00050 -0.00002 -0.00001 54 8 H 1S 0.00009 0.00027 -0.00015 -0.00030 0.00000 55 2S 0.00123 0.00257 -0.00075 -0.00274 0.00001 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00001 -0.00006 0.00002 -0.00002 0.00000 58 2PX 0.00006 -0.00022 0.00004 -0.00005 0.00000 59 2PY 0.00001 0.00000 0.00001 -0.00001 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 3S 0.00033 -0.00112 0.00053 -0.00031 -0.00001 62 3PX 0.00037 -0.00151 0.00035 -0.00038 -0.00001 63 3PY -0.00002 0.00014 -0.00001 0.00002 0.00000 64 3PZ 0.00005 0.00007 0.00003 0.00010 0.00000 65 4XX -0.00001 -0.00001 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 72 2S 0.00016 0.00083 -0.00005 0.00060 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00003 0.00006 -0.00008 0.00003 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S -0.00004 -0.00008 0.00000 0.00001 0.00000 81 3PX 0.00010 0.00017 -0.00001 0.00002 0.00000 82 3PY 0.00003 0.00001 0.00000 0.00001 0.00000 83 3PZ -0.00001 -0.00001 0.00000 0.00001 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00001 0.00000 0.00000 0.00000 98 3PX 0.00004 0.00012 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00001 -0.00001 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00126 12 4ZZ -0.00002 0.00087 13 4XY 0.00000 0.00000 0.00141 14 4XZ 0.00000 0.00000 0.00000 0.00063 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00045 16 2 H 1S 0.00078 -0.00029 0.00292 0.00093 0.00161 17 2S 0.00020 0.00055 0.00069 0.00015 0.00029 18 3 H 1S 0.00517 -0.00085 0.00226 0.00003 0.00001 19 2S 0.00423 -0.00139 0.00050 0.00001 -0.00001 20 4 C 1S 0.00001 0.00001 -0.00003 -0.00011 -0.00001 21 2S -0.00081 -0.00043 0.00031 0.00086 0.00009 22 2PX -0.00131 -0.00066 0.00059 0.00135 0.00028 23 2PY 0.00008 -0.00001 0.00160 0.00020 0.00027 24 2PZ -0.00024 0.00002 0.00024 0.00046 0.00001 25 3S -0.00132 -0.00034 0.00005 0.00020 0.00002 26 3PX -0.00044 0.00021 0.00003 0.00006 0.00003 27 3PY -0.00014 -0.00007 0.00045 0.00001 0.00008 28 3PZ -0.00014 -0.00057 0.00001 0.00057 0.00004 29 4XX 0.00000 0.00001 -0.00002 0.00010 -0.00001 30 4YY 0.00004 0.00001 -0.00001 -0.00003 0.00000 31 4ZZ 0.00001 0.00000 -0.00003 0.00001 0.00000 32 4XY -0.00001 -0.00003 -0.00023 -0.00004 -0.00004 33 4XZ -0.00003 0.00001 -0.00004 -0.00001 0.00001 34 4YZ 0.00000 0.00000 -0.00005 0.00001 0.00000 35 5 H 1S -0.00001 0.00002 0.00006 0.00005 0.00001 36 2S -0.00006 0.00031 0.00022 0.00012 0.00005 37 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00001 0.00000 0.00002 0.00000 0.00000 39 2PX 0.00002 0.00000 0.00005 0.00000 0.00000 40 2PY 0.00002 0.00000 0.00006 -0.00001 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00017 -0.00004 0.00022 -0.00003 0.00002 43 3PX 0.00016 -0.00003 0.00019 0.00000 0.00003 44 3PY 0.00018 -0.00003 0.00018 -0.00002 0.00001 45 3PZ -0.00001 -0.00001 0.00001 0.00001 0.00000 46 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00005 0.00002 -0.00006 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S -0.00002 -0.00001 -0.00002 0.00000 0.00000 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21587 17 2S 0.10904 0.14468 18 3 H 1S -0.00057 -0.00897 0.21598 19 2S -0.00881 -0.02780 0.10797 0.13966 20 4 C 1S 0.00000 0.00023 0.00000 0.00022 2.05387 21 2S -0.00027 -0.00406 -0.00026 -0.00323 -0.01427 22 2PX -0.00061 -0.00687 -0.00047 -0.00495 0.00000 23 2PY -0.00004 -0.00117 -0.00030 -0.00437 0.00000 24 2PZ -0.00019 -0.00239 -0.00003 -0.00028 0.00000 25 3S -0.00169 -0.00487 -0.00192 -0.00506 -0.02827 26 3PX -0.00226 -0.00749 0.00030 -0.00182 0.00000 27 3PY 0.00007 -0.00098 -0.00081 -0.00458 0.00000 28 3PZ -0.00060 -0.00245 0.00010 0.00009 0.00000 29 4XX 0.00006 0.00024 0.00001 -0.00017 -0.00133 30 4YY -0.00001 -0.00003 0.00004 0.00055 -0.00140 31 4ZZ 0.00002 0.00027 0.00000 -0.00008 -0.00104 32 4XY 0.00005 0.00020 0.00013 0.00042 0.00000 33 4XZ 0.00005 0.00014 -0.00001 -0.00006 0.00000 34 4YZ 0.00001 0.00005 0.00001 0.00003 0.00000 35 5 H 1S 0.00000 0.00053 -0.00002 -0.00134 -0.00210 36 2S 0.00047 0.00540 -0.00118 -0.00595 -0.00083 37 6 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 38 2S 0.00000 -0.00040 0.00000 0.00011 -0.00019 39 2PX -0.00002 -0.00068 0.00000 0.00021 -0.00026 40 2PY -0.00001 -0.00054 0.00000 0.00025 -0.00126 41 2PZ 0.00000 0.00004 0.00000 0.00001 0.00000 42 3S -0.00074 -0.00470 0.00010 0.00157 -0.00059 43 3PX -0.00096 -0.00359 0.00007 0.00123 -0.00038 44 3PY -0.00018 -0.00166 0.00015 0.00183 -0.00200 45 3PZ -0.00010 -0.00011 0.00000 0.00001 0.00001 46 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 47 4YY 0.00000 0.00000 0.00000 0.00001 -0.00009 48 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 49 4XY 0.00000 -0.00004 0.00000 0.00000 -0.00007 50 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00000 0.00059 0.00000 0.00001 0.00000 53 2S 0.00074 0.00608 0.00000 0.00003 0.00018 54 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 55 2S 0.00002 0.00019 0.00000 -0.00022 0.00016 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 -0.00003 0.00000 -0.00003 0.00005 62 3PX 0.00001 0.00018 0.00000 -0.00009 0.00013 63 3PY 0.00000 0.00000 0.00000 0.00001 0.00007 64 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00007 0.00000 -0.00006 0.00001 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00001 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.33006 22 2PX 0.00000 0.41486 23 2PY 0.00000 0.00000 0.40105 24 2PZ 0.00000 0.00000 0.00000 0.34721 25 3S 0.19641 0.00000 0.00000 0.00000 0.20178 26 3PX 0.00000 0.07417 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.07560 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.10945 0.00000 29 4XX -0.00251 0.00000 0.00000 0.00000 -0.00177 30 4YY -0.00191 0.00000 0.00000 0.00000 0.00011 31 4ZZ -0.00858 0.00000 0.00000 0.00000 -0.00470 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03226 0.02992 0.05216 0.01986 0.04397 36 2S 0.01011 0.01776 0.03260 0.01206 0.02524 37 6 C 1S -0.00021 -0.00025 -0.00113 0.00000 0.00005 38 2S 0.00510 0.00481 0.02163 0.00005 0.00339 39 2PX 0.00508 -0.00033 0.01724 -0.00003 0.00280 40 2PY 0.02475 0.01644 0.05265 0.00020 0.02661 41 2PZ 0.00002 -0.00006 0.00016 0.00204 0.00005 42 3S 0.00889 0.00450 0.02852 0.00018 0.00408 43 3PX 0.00569 0.00049 0.01157 -0.00002 0.00186 44 3PY 0.02219 0.00782 0.01841 0.00004 0.02408 45 3PZ -0.00013 -0.00002 0.00014 0.00556 -0.00012 46 4XX -0.00014 -0.00011 -0.00014 -0.00001 -0.00052 47 4YY 0.00190 0.00146 0.00041 0.00001 0.00228 48 4ZZ -0.00033 -0.00013 -0.00057 0.00000 -0.00097 49 4XY 0.00114 -0.00001 0.00186 0.00001 0.00054 50 4XZ 0.00000 0.00000 0.00001 0.00026 0.00000 51 4YZ 0.00001 0.00002 0.00002 0.00101 0.00001 52 7 H 1S -0.00017 0.00000 -0.00051 -0.00004 -0.00298 53 2S -0.00321 -0.00001 -0.00746 -0.00092 -0.00982 54 8 H 1S -0.00016 -0.00012 -0.00032 -0.00007 -0.00181 55 2S -0.00260 -0.00119 -0.00471 -0.00200 -0.00603 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00004 57 2S -0.00003 -0.00010 -0.00004 -0.00001 -0.00045 58 2PX -0.00010 -0.00018 -0.00017 -0.00002 -0.00071 59 2PY -0.00006 -0.00009 -0.00005 0.00000 -0.00150 60 2PZ -0.00001 -0.00003 -0.00003 0.00000 -0.00022 61 3S -0.00073 -0.00307 0.00029 -0.00086 -0.00296 62 3PX -0.00188 -0.00148 -0.00143 -0.00077 -0.00317 63 3PY -0.00092 0.00030 -0.00017 0.00023 -0.00374 64 3PZ 0.00004 -0.00081 -0.00020 -0.00023 -0.00046 65 4XX 0.00000 0.00002 0.00001 0.00000 0.00004 66 4YY 0.00000 0.00001 0.00000 0.00000 0.00010 67 4ZZ 0.00000 -0.00001 0.00000 0.00000 -0.00007 68 4XY 0.00001 0.00003 0.00002 0.00000 0.00011 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 70 4YZ 0.00000 0.00001 0.00001 0.00000 0.00001 71 10 H 1S 0.00000 -0.00001 0.00000 -0.00001 -0.00027 72 2S -0.00025 -0.00028 -0.00033 0.00052 -0.00140 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 74 2S 0.00010 0.00020 0.00018 0.00003 0.00121 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 -0.00011 77 2PX 0.00000 -0.00002 0.00000 0.00000 -0.00071 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S -0.00005 0.00014 -0.00001 0.00000 -0.00063 81 3PX -0.00038 -0.00042 -0.00005 0.00000 -0.00321 82 3PY 0.00000 -0.00010 -0.00004 0.00000 -0.00010 83 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00001 94 2PX 0.00000 0.00000 0.00000 0.00000 -0.00003 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 96 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 97 3S 0.00000 -0.00001 0.00000 0.00000 0.00015 98 3PX -0.00002 -0.00006 -0.00002 0.00002 -0.00046 99 3PY 0.00000 0.00000 -0.00001 0.00000 0.00010 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00001 0.00000 0.00000 0.00007 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 -0.00004 26 27 28 29 30 26 3PX 0.05337 27 3PY 0.00000 0.05245 28 3PZ 0.00000 0.00000 0.11900 29 4XX 0.00000 0.00000 0.00000 0.00087 30 4YY 0.00000 0.00000 0.00000 -0.00011 0.00113 31 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00007 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.01414 0.02318 0.00932 -0.00043 0.00120 36 2S 0.01229 0.02008 0.00746 -0.00042 0.00153 37 6 C 1S -0.00003 -0.00053 -0.00001 0.00000 -0.00009 38 2S 0.00164 0.01159 0.00006 -0.00018 0.00175 39 2PX -0.00254 0.00586 -0.00002 -0.00012 0.00154 40 2PY 0.00744 0.01234 -0.00001 -0.00030 -0.00014 41 2PZ 0.00000 0.00012 0.00039 -0.00001 -0.00001 42 3S -0.00008 0.01064 0.00011 -0.00050 0.00237 43 3PX -0.00065 0.00570 -0.00005 -0.00045 0.00080 44 3PY 0.00384 0.00237 -0.00010 -0.00024 -0.00009 45 3PZ -0.00002 0.00020 0.00424 0.00000 0.00000 46 4XX -0.00038 0.00015 -0.00003 0.00001 -0.00008 47 4YY 0.00096 0.00008 0.00002 -0.00009 0.00009 48 4ZZ -0.00023 -0.00082 0.00001 0.00000 -0.00001 49 4XY 0.00000 0.00022 0.00000 0.00000 -0.00011 50 4XZ 0.00000 0.00000 0.00023 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00076 0.00000 0.00001 52 7 H 1S 0.00000 -0.00376 -0.00012 -0.00001 0.00012 53 2S 0.00000 -0.01043 -0.00100 -0.00017 0.00069 54 8 H 1S -0.00045 -0.00196 -0.00144 0.00000 0.00002 55 2S -0.00023 -0.00691 -0.00631 -0.00007 -0.00012 56 9 C 1S 0.00010 0.00001 0.00003 0.00000 0.00000 57 2S -0.00154 -0.00015 -0.00037 0.00001 0.00000 58 2PX -0.00169 -0.00064 -0.00055 0.00004 -0.00001 59 2PY -0.00087 -0.00053 -0.00004 0.00001 0.00000 60 2PZ -0.00022 -0.00002 -0.00002 0.00001 0.00000 61 3S -0.00816 0.00152 -0.00380 0.00026 -0.00014 62 3PX -0.00295 -0.00038 -0.00212 0.00036 -0.00018 63 3PY -0.00021 -0.00010 0.00053 0.00003 0.00000 64 3PZ -0.00063 -0.00019 -0.00065 0.00009 -0.00005 65 4XX 0.00003 -0.00009 0.00001 0.00000 0.00000 66 4YY 0.00018 0.00010 0.00004 0.00000 0.00000 67 4ZZ -0.00010 -0.00006 -0.00001 0.00000 0.00000 68 4XY 0.00010 0.00005 0.00003 0.00000 0.00000 69 4XZ 0.00000 0.00002 0.00000 0.00000 0.00000 70 4YZ 0.00003 0.00002 0.00000 0.00000 0.00000 71 10 H 1S -0.00042 -0.00023 -0.00021 0.00000 0.00000 72 2S -0.00037 -0.00132 0.00226 -0.00003 -0.00002 73 11 H 1S 0.00008 0.00017 0.00001 0.00000 0.00000 74 2S 0.00140 0.00167 0.00038 -0.00002 0.00001 75 12 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 76 2S -0.00009 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00007 0.00019 0.00001 0.00000 0.00000 78 2PY 0.00011 -0.00016 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 80 3S 0.00009 -0.00005 -0.00001 0.00000 0.00001 81 3PX 0.00094 0.00086 0.00002 0.00003 0.00000 82 3PY 0.00017 -0.00090 0.00000 0.00001 0.00000 83 3PZ 0.00000 0.00001 -0.00019 0.00000 0.00000 84 4XX -0.00005 -0.00002 0.00000 0.00000 0.00000 85 4YY 0.00002 0.00001 0.00000 0.00000 0.00000 86 4ZZ -0.00002 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 91 2S -0.00031 -0.00007 -0.00003 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 94 2PX 0.00013 -0.00008 0.00002 0.00000 0.00000 95 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 97 3S 0.00012 -0.00005 0.00002 0.00000 0.00000 98 3PX 0.00112 -0.00053 0.00022 0.00000 0.00000 99 3PY -0.00007 -0.00021 -0.00002 0.00000 0.00000 100 3PZ 0.00011 -0.00003 -0.00011 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00001 0.00000 0.00000 0.00000 0.00000 108 2S -0.00005 0.00000 0.00004 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00002 0.00002 0.00000 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00081 32 4XY 0.00000 0.00149 33 4XZ 0.00000 0.00000 0.00072 34 4YZ 0.00000 0.00000 0.00000 0.00079 35 5 H 1S -0.00037 0.00312 0.00083 0.00181 0.21796 36 2S 0.00041 0.00069 0.00013 0.00033 0.10990 37 6 C 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 38 2S -0.00020 0.00103 0.00001 0.00000 -0.00016 39 2PX -0.00009 -0.00001 0.00000 0.00001 0.00000 40 2PY -0.00053 0.00168 0.00002 -0.00001 -0.00059 41 2PZ 0.00000 0.00002 0.00027 0.00107 -0.00004 42 3S -0.00074 0.00074 0.00001 -0.00001 -0.00338 43 3PX -0.00025 0.00004 0.00000 0.00000 -0.00010 44 3PY -0.00098 0.00026 0.00001 0.00000 -0.00568 45 3PZ 0.00000 0.00000 0.00011 0.00055 -0.00018 46 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YY -0.00002 -0.00008 0.00000 0.00001 0.00007 48 4ZZ 0.00001 0.00000 0.00000 0.00000 0.00000 49 4XY -0.00002 0.00002 0.00000 -0.00001 0.00000 50 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 51 4YZ 0.00000 -0.00001 -0.00004 -0.00011 0.00002 52 7 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 53 2S 0.00009 0.00000 0.00000 0.00014 0.00041 54 8 H 1S 0.00001 0.00002 0.00002 0.00007 0.00000 55 2S 0.00026 0.00002 0.00009 0.00027 -0.00030 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00003 0.00001 0.00001 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 3S -0.00005 0.00004 0.00006 0.00001 -0.00031 62 3PX -0.00004 0.00007 0.00007 0.00005 -0.00002 63 3PY 0.00003 0.00000 0.00001 0.00000 -0.00008 64 3PZ -0.00001 0.00003 0.00000 0.00000 -0.00020 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00005 -0.00001 -0.00003 -0.00002 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 -0.00001 0.00000 0.00000 0.00018 81 3PX 0.00000 -0.00001 0.00000 0.00000 0.00004 82 3PY 0.00000 0.00000 0.00000 0.00000 -0.00010 83 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00001 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 -0.00002 98 3PX 0.00000 0.00000 0.00000 0.00000 -0.00012 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.15539 37 6 C 1S 0.00021 2.05113 38 2S -0.00327 -0.01181 0.30636 39 2PX 0.00000 0.00000 0.00000 0.39187 40 2PY -0.00930 0.00000 0.00000 0.00000 0.39303 41 2PZ -0.00045 0.00000 0.00000 0.00000 0.00000 42 3S -0.01708 -0.03472 0.23314 0.00000 0.00000 43 3PX -0.00013 0.00000 0.00000 0.10359 0.00000 44 3PY -0.01958 0.00000 0.00000 0.00000 0.10076 45 3PZ -0.00011 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00008 -0.00126 -0.00328 0.00000 0.00000 47 4YY 0.00038 -0.00130 -0.00254 0.00000 0.00000 48 4ZZ 0.00006 -0.00141 -0.00045 0.00000 0.00000 49 4XY -0.00002 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00010 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00038 -0.00181 0.02911 0.03708 0.04146 53 2S 0.00482 -0.00060 0.01083 0.02295 0.02636 54 8 H 1S -0.00025 -0.00177 0.02817 0.00264 0.01096 55 2S -0.00067 -0.00051 0.00936 0.00159 0.00674 56 9 C 1S 0.00000 0.00000 -0.00012 -0.00083 0.00000 57 2S -0.00012 -0.00012 0.00326 0.01773 0.00004 58 2PX -0.00019 -0.00081 0.01729 0.04225 0.00008 59 2PY -0.00013 0.00000 0.00001 0.00005 0.00018 60 2PZ -0.00009 -0.00026 0.00559 0.01791 0.00003 61 3S -0.00164 0.00028 -0.00015 0.02071 0.00012 62 3PX 0.00032 -0.00099 0.01410 0.01469 -0.00001 63 3PY -0.00034 0.00000 0.00000 0.00006 -0.00012 64 3PZ -0.00083 -0.00039 0.00439 0.01100 0.00002 65 4XX -0.00003 -0.00006 0.00147 -0.00009 0.00000 66 4YY 0.00005 0.00000 -0.00022 -0.00048 0.00000 67 4ZZ 0.00000 0.00000 -0.00011 0.00008 -0.00001 68 4XY -0.00002 0.00000 0.00000 0.00000 0.00087 69 4XZ -0.00001 -0.00005 0.00097 0.00169 0.00001 70 4YZ 0.00000 0.00000 0.00000 0.00001 0.00021 71 10 H 1S 0.00000 0.00000 -0.00014 -0.00012 -0.00003 72 2S 0.00006 0.00013 -0.00239 -0.00159 -0.00057 73 11 H 1S 0.00000 0.00000 -0.00012 -0.00027 -0.00013 74 2S 0.00007 0.00014 -0.00214 -0.00463 -0.00177 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S -0.00002 0.00000 -0.00003 -0.00015 -0.00002 77 2PX 0.00090 0.00000 -0.00012 -0.00037 -0.00005 78 2PY 0.00021 0.00000 -0.00003 -0.00013 0.00000 79 2PZ 0.00009 0.00000 0.00000 0.00000 0.00000 80 3S 0.00168 0.00004 -0.00058 -0.00285 -0.00028 81 3PX 0.00469 0.00011 -0.00147 -0.00246 -0.00073 82 3PY 0.00101 0.00000 0.00004 -0.00032 0.00005 83 3PZ 0.00015 0.00000 0.00001 0.00000 -0.00001 84 4XX -0.00004 0.00000 0.00001 0.00009 0.00001 85 4YY 0.00002 0.00000 0.00000 -0.00001 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00002 0.00000 0.00000 0.00003 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00001 0.00000 0.00000 -0.00001 0.00000 91 2S 0.00015 0.00000 -0.00007 -0.00008 -0.00002 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00004 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00034 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00006 0.00000 0.00000 0.00000 0.00000 97 3S -0.00028 0.00000 0.00003 0.00010 0.00001 98 3PX 0.00230 0.00000 -0.00012 -0.00039 -0.00003 99 3PY 0.00015 0.00000 0.00008 0.00030 0.00000 100 3PZ 0.00050 0.00000 -0.00001 -0.00002 0.00000 101 4XX 0.00002 0.00000 0.00000 0.00000 0.00000 102 4YY -0.00001 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00009 0.00000 0.00000 0.00001 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00004 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.40300 42 3S 0.00000 0.31305 43 3PX 0.00000 0.00000 0.08789 44 3PY 0.00000 0.00000 0.00000 0.08320 45 3PZ 0.09868 0.00000 0.00000 0.00000 0.07785 46 4XX 0.00000 -0.00248 0.00000 0.00000 0.00000 47 4YY 0.00000 -0.00149 0.00000 0.00000 0.00000 48 4ZZ 0.00000 -0.00003 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.02215 0.03368 0.02280 0.02523 0.01216 53 2S 0.01369 0.00214 0.02242 0.02531 0.01123 54 8 H 1S 0.08577 0.03480 0.00205 0.00713 0.05048 55 2S 0.05482 0.00815 0.00188 0.00679 0.05004 56 9 C 1S -0.00024 0.00024 -0.00109 -0.00001 -0.00027 57 2S 0.00516 0.00069 0.01472 0.00004 0.00375 58 2PX 0.01751 0.02012 0.01585 0.00002 0.01069 59 2PY 0.00002 -0.00012 0.00014 0.00203 0.00002 60 2PZ 0.00068 0.00777 0.01152 -0.00001 -0.00299 61 3S 0.00661 -0.01092 0.01353 0.00018 0.00375 62 3PX 0.01320 0.01205 0.00292 -0.00003 0.00939 63 3PY 0.00002 -0.00020 0.00010 0.00137 0.00002 64 3PZ -0.00295 0.00671 0.00870 -0.00001 -0.00556 65 4XX 0.00150 0.00302 0.00018 0.00000 0.00125 66 4YY -0.00012 -0.00139 -0.00099 0.00000 -0.00034 67 4ZZ -0.00020 -0.00044 -0.00007 0.00000 -0.00055 68 4XY 0.00001 0.00001 0.00000 0.00055 0.00000 69 4XZ -0.00005 0.00054 0.00029 0.00000 0.00003 70 4YZ 0.00000 0.00000 0.00000 0.00010 0.00000 71 10 H 1S -0.00035 -0.00212 -0.00176 0.00012 -0.00277 72 2S -0.00552 -0.00707 -0.00356 -0.00038 -0.00931 73 11 H 1S -0.00007 -0.00311 -0.00180 -0.00020 -0.00072 74 2S -0.00102 -0.01075 -0.00715 -0.00161 -0.00214 75 12 C 1S 0.00000 0.00005 0.00016 0.00002 0.00000 76 2S 0.00000 -0.00070 -0.00234 -0.00033 -0.00001 77 2PX 0.00000 -0.00386 -0.00392 -0.00019 0.00004 78 2PY 0.00000 0.00048 -0.00094 -0.00021 -0.00001 79 2PZ -0.00001 0.00002 -0.00001 -0.00001 0.00001 80 3S -0.00002 -0.00267 -0.00781 -0.00065 -0.00005 81 3PX 0.00001 -0.01337 -0.00569 -0.00140 0.00008 82 3PY 0.00000 0.00264 -0.00022 -0.00035 -0.00002 83 3PZ 0.00024 0.00008 0.00001 -0.00001 0.00114 84 4XX 0.00000 0.00031 0.00060 0.00005 0.00000 85 4YY 0.00000 -0.00011 -0.00010 -0.00001 0.00000 86 4ZZ 0.00000 -0.00004 -0.00014 0.00002 0.00000 87 4XY 0.00000 0.00004 0.00008 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 89 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 90 13 H 1S 0.00000 -0.00020 -0.00022 0.00007 -0.00011 91 2S 0.00007 -0.00107 0.00012 0.00024 -0.00004 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00002 0.00007 -0.00004 0.00000 94 2PX 0.00000 -0.00024 -0.00017 -0.00015 -0.00003 95 2PY 0.00000 0.00015 0.00025 -0.00005 0.00002 96 2PZ 0.00000 -0.00002 -0.00003 0.00000 0.00002 97 3S 0.00000 0.00023 0.00083 -0.00024 -0.00001 98 3PX -0.00003 -0.00276 -0.00184 -0.00073 -0.00028 99 3PY 0.00000 0.00148 0.00173 -0.00010 0.00011 100 3PZ 0.00001 -0.00021 -0.00015 -0.00004 0.00023 101 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 102 4YY 0.00000 0.00001 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2S 0.00000 -0.00004 0.00016 0.00008 0.00004 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00002 -0.00014 0.00002 0.00000 46 47 48 49 50 46 4XX 0.00106 47 4YY -0.00002 0.00098 48 4ZZ -0.00014 -0.00012 0.00145 49 4XY 0.00000 0.00000 0.00000 0.00134 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00083 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00020 0.00067 -0.00060 0.00293 0.00136 53 2S 0.00059 0.00123 -0.00115 0.00064 0.00026 54 8 H 1S -0.00103 -0.00090 0.00582 0.00003 0.00035 55 2S -0.00259 -0.00154 0.00558 0.00001 0.00006 56 9 C 1S -0.00006 0.00000 0.00000 0.00000 -0.00005 57 2S 0.00146 -0.00023 -0.00009 0.00000 0.00099 58 2PX 0.00023 -0.00055 0.00007 0.00000 0.00149 59 2PY 0.00001 0.00000 -0.00001 0.00090 0.00001 60 2PZ 0.00146 -0.00013 -0.00020 0.00001 -0.00005 61 3S 0.00265 -0.00104 -0.00047 0.00000 0.00065 62 3PX 0.00052 -0.00120 -0.00015 0.00000 0.00025 63 3PY 0.00001 0.00000 -0.00001 0.00057 0.00000 64 3PZ 0.00108 -0.00028 -0.00057 0.00000 0.00004 65 4XX 0.00002 0.00001 -0.00009 0.00000 -0.00006 66 4YY 0.00000 0.00001 0.00000 0.00000 -0.00001 67 4ZZ -0.00008 -0.00001 0.00002 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 -0.00010 0.00000 69 4XZ -0.00003 -0.00002 0.00001 0.00000 0.00002 70 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 71 10 H 1S -0.00002 0.00000 0.00007 0.00001 0.00004 72 2S -0.00044 -0.00005 0.00083 0.00002 0.00004 73 11 H 1S 0.00002 0.00001 0.00000 0.00006 0.00002 74 2S -0.00004 0.00028 -0.00010 0.00025 -0.00001 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00001 0.00000 0.00000 0.00001 0.00000 77 2PX 0.00007 0.00000 0.00000 0.00003 0.00000 78 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00017 0.00006 -0.00010 0.00008 0.00000 81 3PX 0.00034 0.00001 -0.00009 0.00012 0.00000 82 3PY 0.00002 0.00000 -0.00002 -0.00001 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00007 0.00000 0.00004 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 -0.00001 0.00000 98 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 99 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4YZ 0.00100 52 7 H 1S 0.00146 0.21668 53 2S 0.00032 0.11199 0.15408 54 8 H 1S 0.00181 -0.00049 -0.00700 0.21576 55 2S 0.00043 -0.00739 -0.01993 0.11329 0.15934 56 9 C 1S 0.00000 0.00000 0.00013 0.00000 0.00014 57 2S 0.00000 -0.00013 -0.00210 -0.00013 -0.00241 58 2PX 0.00001 -0.00040 -0.00583 -0.00013 -0.00180 59 2PY 0.00023 -0.00007 -0.00099 -0.00003 -0.00035 60 2PZ 0.00000 0.00000 -0.00004 -0.00035 -0.00613 61 3S 0.00000 -0.00221 -0.00616 -0.00269 -0.01056 62 3PX 0.00000 -0.00198 -0.00724 -0.00233 -0.00565 63 3PY 0.00016 -0.00052 -0.00179 -0.00022 -0.00069 64 3PZ 0.00000 -0.00010 -0.00018 -0.00251 -0.01015 65 4XX 0.00000 0.00008 0.00039 -0.00002 -0.00044 66 4YY 0.00000 0.00000 0.00003 0.00000 -0.00003 67 4ZZ 0.00000 0.00000 -0.00015 0.00007 0.00087 68 4XY 0.00000 0.00004 0.00017 0.00000 0.00001 69 4XZ 0.00000 -0.00001 -0.00005 0.00004 0.00008 70 4YZ 0.00000 0.00000 0.00000 0.00001 0.00006 71 10 H 1S 0.00001 0.00000 -0.00027 0.00000 0.00042 72 2S 0.00008 -0.00038 -0.00136 0.00043 0.00503 73 11 H 1S 0.00001 -0.00001 -0.00072 -0.00001 -0.00037 74 2S 0.00005 -0.00063 -0.00243 -0.00036 -0.00118 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 76 2S 0.00000 0.00000 0.00009 0.00000 -0.00033 77 2PX 0.00000 0.00000 0.00031 -0.00001 -0.00059 78 2PY 0.00000 0.00000 0.00008 -0.00001 -0.00010 79 2PZ 0.00000 0.00000 0.00001 0.00000 0.00029 80 3S 0.00000 0.00009 0.00150 -0.00071 -0.00401 81 3PX 0.00000 0.00011 0.00192 -0.00018 -0.00070 82 3PY 0.00000 0.00004 0.00021 -0.00007 -0.00026 83 3PZ 0.00000 0.00002 0.00008 0.00005 0.00085 84 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00003 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00007 87 4XY 0.00000 0.00000 0.00000 0.00000 -0.00003 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00039 91 2S 0.00000 0.00000 -0.00007 0.00030 0.00382 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 -0.00005 0.00000 0.00001 98 3PX 0.00000 0.00000 0.00010 0.00000 0.00014 99 3PY 0.00000 0.00000 -0.00013 0.00001 0.00010 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00003 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9 C 1S 2.05116 57 2S -0.01183 0.30655 58 2PX 0.00000 0.00000 0.38222 59 2PY 0.00000 0.00000 0.00000 0.40865 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.39747 61 3S -0.03461 0.23266 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.09878 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.10181 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.10022 65 4XX -0.00119 -0.00466 0.00000 0.00000 0.00000 66 4YY -0.00141 -0.00040 0.00000 0.00000 0.00000 67 4ZZ -0.00137 -0.00119 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S -0.00184 0.02921 0.00191 0.01688 0.08183 72 2S -0.00052 0.00986 0.00108 0.01008 0.05048 73 11 H 1S -0.00177 0.02847 0.01008 0.08852 0.00124 74 2S -0.00054 0.00993 0.00683 0.05609 0.00076 75 12 C 1S 0.00000 -0.00019 -0.00070 -0.00041 -0.00041 76 2S -0.00020 0.00503 0.01357 0.00814 0.00816 77 2PX -0.00066 0.01250 0.01107 0.01575 0.01454 78 2PY -0.00033 0.00660 0.01483 0.00143 0.00677 79 2PZ -0.00037 0.00700 0.01508 0.00728 0.00125 80 3S 0.00011 0.00223 0.01388 0.00817 0.01012 81 3PX -0.00039 0.00709 0.00010 0.00520 0.00643 82 3PY -0.00009 0.00317 0.00635 -0.00197 0.00380 83 3PZ -0.00026 0.00434 0.00495 0.00242 -0.00245 84 4XX -0.00003 0.00063 -0.00061 0.00071 0.00062 85 4YY 0.00000 -0.00001 0.00026 -0.00035 0.00002 86 4ZZ 0.00000 -0.00014 -0.00020 0.00015 -0.00030 87 4XY -0.00004 0.00071 0.00022 -0.00001 0.00079 88 4XZ -0.00004 0.00067 0.00038 0.00076 -0.00008 89 4YZ -0.00003 0.00054 0.00096 0.00001 0.00002 90 13 H 1S 0.00000 -0.00016 -0.00024 -0.00002 -0.00037 91 2S 0.00019 -0.00306 -0.00364 -0.00035 -0.00619 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 -0.00005 -0.00010 -0.00016 0.00000 94 2PX 0.00000 -0.00010 -0.00002 -0.00032 -0.00002 95 2PY 0.00000 -0.00012 -0.00032 -0.00014 -0.00001 96 2PZ 0.00000 -0.00001 -0.00002 0.00000 -0.00002 97 3S 0.00005 -0.00079 -0.00084 -0.00233 0.00016 98 3PX 0.00004 -0.00082 0.00077 -0.00185 -0.00025 99 3PY 0.00005 -0.00067 -0.00242 0.00011 -0.00009 100 3PZ 0.00001 -0.00009 -0.00005 0.00031 -0.00035 101 4XX 0.00000 0.00001 0.00001 0.00002 0.00000 102 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00001 0.00003 0.00004 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 107 15 H 1S 0.00000 0.00000 -0.00001 -0.00002 0.00000 108 2S 0.00002 -0.00038 -0.00061 -0.00071 0.00021 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00010 0.00021 0.00024 0.00002 61 62 63 64 65 61 3S 0.30843 62 3PX 0.00000 0.08376 63 3PY 0.00000 0.00000 0.08042 64 3PZ 0.00000 0.00000 0.00000 0.08036 65 4XX -0.00369 0.00000 0.00000 0.00000 0.00134 66 4YY 0.00012 0.00000 0.00000 0.00000 -0.00012 67 4ZZ -0.00032 0.00000 0.00000 0.00000 -0.00014 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.03801 0.00112 0.00944 0.04974 -0.00108 72 2S 0.00534 0.00082 0.00875 0.04767 -0.00238 73 11 H 1S 0.03160 0.00563 0.05334 0.00087 -0.00093 74 2S 0.00203 0.00614 0.05243 0.00089 -0.00168 75 12 C 1S -0.00042 -0.00087 -0.00078 -0.00064 -0.00002 76 2S 0.00748 0.01138 0.00924 0.00634 0.00055 77 2PX 0.01742 0.00010 0.00776 0.00844 -0.00062 78 2PY 0.00474 0.00942 -0.00183 0.00469 0.00068 79 2PZ 0.01100 0.01112 0.00627 -0.00288 0.00073 80 3S -0.00112 0.01066 0.00857 0.00890 0.00109 81 3PX 0.01133 -0.00129 0.00297 0.00459 -0.00100 82 3PY -0.00042 0.00618 -0.00305 0.00314 0.00106 83 3PZ 0.00661 0.00587 0.00302 -0.00458 0.00081 84 4XX 0.00147 -0.00039 0.00062 0.00063 0.00003 85 4YY 0.00016 0.00011 -0.00070 0.00003 -0.00007 86 4ZZ -0.00095 -0.00033 -0.00011 -0.00064 -0.00003 87 4XY 0.00045 0.00001 -0.00002 0.00018 0.00003 88 4XZ 0.00034 0.00001 0.00014 0.00004 -0.00003 89 4YZ 0.00039 0.00025 -0.00002 -0.00002 -0.00005 90 13 H 1S -0.00385 -0.00269 -0.00056 -0.00268 0.00000 91 2S -0.01523 -0.00821 -0.00153 -0.01081 -0.00014 92 14 C 1S 0.00003 0.00005 0.00006 0.00000 0.00000 93 2S -0.00051 -0.00079 -0.00100 0.00004 0.00000 94 2PX -0.00143 -0.00108 -0.00169 -0.00029 -0.00002 95 2PY -0.00124 -0.00096 0.00045 -0.00030 0.00005 96 2PZ -0.00046 -0.00004 -0.00010 -0.00028 0.00000 97 3S -0.00186 -0.00130 -0.00400 0.00043 0.00005 98 3PX -0.00241 -0.00048 -0.00307 -0.00061 -0.00036 99 3PY -0.00251 -0.00131 0.00122 -0.00037 0.00051 100 3PZ -0.00089 0.00015 0.00038 -0.00106 0.00007 101 4XX 0.00019 0.00009 0.00020 0.00003 0.00000 102 4YY 0.00001 0.00017 0.00010 0.00000 0.00000 103 4ZZ -0.00009 -0.00011 -0.00014 0.00000 0.00000 104 4XY 0.00013 0.00007 0.00013 0.00001 0.00000 105 4XZ 0.00001 0.00001 0.00001 -0.00002 0.00000 106 4YZ 0.00004 0.00005 0.00003 -0.00003 0.00000 107 15 H 1S -0.00074 -0.00039 -0.00084 -0.00002 0.00000 108 2S -0.00486 -0.00221 -0.00347 0.00046 -0.00002 109 16 H 1S 0.00010 0.00011 0.00008 0.00003 0.00000 110 2S 0.00154 0.00149 0.00135 0.00026 0.00000 66 67 68 69 70 66 4YY 0.00151 67 4ZZ -0.00016 0.00153 68 4XY 0.00000 0.00000 0.00100 69 4XZ 0.00000 0.00000 0.00000 0.00079 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00077 71 10 H 1S -0.00079 0.00536 0.00005 0.00021 0.00224 72 2S -0.00165 0.00545 0.00001 0.00004 0.00046 73 11 H 1S 0.00600 -0.00098 0.00175 0.00003 0.00024 74 2S 0.00578 -0.00255 0.00036 0.00001 0.00007 75 12 C 1S 0.00000 0.00000 -0.00006 -0.00005 -0.00003 76 2S -0.00007 -0.00015 0.00095 0.00084 0.00046 77 2PX 0.00019 -0.00004 0.00041 0.00051 0.00083 78 2PY -0.00029 0.00010 0.00001 0.00088 -0.00002 79 2PZ 0.00008 -0.00026 0.00090 -0.00002 0.00002 80 3S -0.00032 -0.00045 0.00042 0.00044 0.00024 81 3PX 0.00084 0.00006 0.00001 0.00001 0.00023 82 3PY -0.00059 -0.00019 -0.00005 0.00014 0.00002 83 3PZ -0.00024 -0.00049 0.00014 0.00002 0.00002 84 4XX -0.00009 -0.00001 0.00000 -0.00004 -0.00004 85 4YY 0.00003 -0.00004 -0.00002 -0.00004 0.00001 86 4ZZ -0.00004 0.00003 -0.00004 0.00001 -0.00001 87 4XY 0.00000 -0.00006 0.00001 -0.00001 0.00001 88 4XZ -0.00002 0.00001 0.00001 0.00003 0.00000 89 4YZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 90 13 H 1S -0.00001 0.00005 0.00000 0.00004 0.00000 91 2S -0.00021 0.00074 -0.00004 0.00010 -0.00004 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00001 0.00000 0.00001 0.00000 0.00000 94 2PX 0.00006 0.00000 0.00001 0.00000 0.00001 95 2PY 0.00000 -0.00001 0.00004 0.00000 0.00000 96 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 97 3S 0.00018 -0.00011 0.00002 -0.00002 0.00001 98 3PX 0.00066 0.00002 -0.00001 0.00000 0.00004 99 3PY -0.00021 -0.00010 0.00011 -0.00002 -0.00003 100 3PZ -0.00007 0.00000 0.00002 0.00000 0.00004 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00002 0.00004 -0.00003 0.00000 0.00001 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 10 H 1S 0.21577 72 2S 0.10923 0.15160 73 11 H 1S -0.00049 -0.00691 0.21631 74 2S -0.00741 -0.01911 0.11345 0.15759 75 12 C 1S 0.00000 0.00017 0.00000 0.00016 2.05401 76 2S -0.00017 -0.00311 -0.00017 -0.00258 -0.01423 77 2PX -0.00015 -0.00227 -0.00010 -0.00074 0.00000 78 2PY -0.00001 0.00017 -0.00038 -0.00575 0.00000 79 2PZ -0.00038 -0.00601 -0.00006 -0.00110 0.00000 80 3S -0.00281 -0.00938 -0.00218 -0.00672 -0.02878 81 3PX -0.00136 -0.00384 0.00010 0.00116 0.00000 82 3PY -0.00034 -0.00024 -0.00264 -0.00963 0.00000 83 3PZ -0.00223 -0.00770 -0.00066 -0.00268 0.00000 84 4XX 0.00000 -0.00007 -0.00001 -0.00043 -0.00109 85 4YY -0.00001 -0.00027 0.00011 0.00101 -0.00122 86 4ZZ 0.00008 0.00097 -0.00001 -0.00015 -0.00143 87 4XY -0.00001 -0.00004 0.00001 0.00000 0.00000 88 4XZ 0.00006 0.00017 0.00000 -0.00003 0.00000 89 4YZ 0.00000 -0.00003 0.00004 0.00009 0.00000 90 13 H 1S 0.00000 0.00041 -0.00001 -0.00040 -0.00207 91 2S 0.00038 0.00471 -0.00040 -0.00147 -0.00087 92 14 C 1S 0.00000 0.00003 0.00000 -0.00001 0.00000 93 2S -0.00001 -0.00061 0.00000 0.00017 -0.00092 94 2PX -0.00002 -0.00048 0.00000 0.00036 -0.00083 95 2PY -0.00002 -0.00074 0.00000 -0.00010 -0.00299 96 2PZ 0.00000 0.00041 0.00000 -0.00005 -0.00041 97 3S -0.00078 -0.00374 0.00012 0.00144 -0.00082 98 3PX -0.00012 -0.00052 0.00022 0.00216 -0.00049 99 3PY -0.00002 -0.00058 -0.00027 -0.00211 -0.00181 100 3PZ -0.00013 0.00069 -0.00006 -0.00046 -0.00021 101 4XX 0.00000 -0.00003 0.00000 -0.00001 0.00002 102 4YY 0.00000 -0.00002 0.00000 -0.00002 -0.00014 103 4ZZ 0.00000 0.00008 0.00000 0.00000 0.00002 104 4XY 0.00000 -0.00003 0.00000 0.00000 -0.00012 105 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00003 106 4YZ 0.00000 -0.00002 0.00000 0.00000 -0.00007 107 15 H 1S 0.00000 0.00067 0.00000 0.00002 0.00000 108 2S 0.00056 0.00573 0.00000 0.00016 0.00023 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00001 0.00004 0.00000 -0.00022 0.00022 76 77 78 79 80 76 2S 0.32941 77 2PX 0.00000 0.36652 78 2PY 0.00000 0.00000 0.39935 79 2PZ 0.00000 0.00000 0.00000 0.39738 80 3S 0.19944 0.00000 0.00000 0.00000 0.20890 81 3PX 0.00000 0.09806 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.08196 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.07684 0.00000 84 4XX -0.00724 0.00000 0.00000 0.00000 -0.00460 85 4YY -0.00447 0.00000 0.00000 0.00000 -0.00285 86 4ZZ -0.00141 0.00000 0.00000 0.00000 0.00069 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.03185 0.00570 0.01453 0.08090 0.04202 91 2S 0.01053 0.00389 0.00879 0.05262 0.02442 92 14 C 1S -0.00094 -0.00080 -0.00301 -0.00047 -0.00035 93 2S 0.01592 0.00965 0.03642 0.00573 0.00835 94 2PX 0.01022 0.00418 0.04157 -0.00257 0.00600 95 2PY 0.03755 0.04129 0.02520 0.02029 0.01722 96 2PZ 0.00522 -0.00279 0.01980 0.00361 0.00298 97 3S 0.01597 0.00707 0.02887 0.00564 -0.00007 98 3PX 0.00587 0.01855 0.01943 -0.00256 0.00488 99 3PY 0.02025 0.01983 0.00027 0.00924 0.00831 100 3PZ 0.00189 -0.00276 0.00930 0.00954 0.00150 101 4XX -0.00045 -0.00010 -0.00035 -0.00003 -0.00035 102 4YY 0.00157 0.00166 -0.00123 0.00086 0.00134 103 4ZZ -0.00074 -0.00024 -0.00105 0.00008 -0.00091 104 4XY 0.00102 0.00012 0.00124 0.00056 0.00024 105 4XZ 0.00024 0.00001 0.00063 0.00017 0.00008 106 4YZ 0.00055 0.00051 0.00060 0.00078 0.00015 107 15 H 1S -0.00027 -0.00002 -0.00044 -0.00036 -0.00187 108 2S -0.00406 0.00003 -0.00451 -0.00566 -0.00564 109 16 H 1S -0.00026 -0.00032 -0.00049 -0.00001 -0.00187 110 2S -0.00320 -0.00406 -0.00544 -0.00020 -0.00450 81 82 83 84 85 81 3PX 0.09534 82 3PY 0.00000 0.06547 83 3PZ 0.00000 0.00000 0.05374 84 4XX 0.00000 0.00000 0.00000 0.00119 85 4YY 0.00000 0.00000 0.00000 -0.00004 0.00115 86 4ZZ 0.00000 0.00000 0.00000 -0.00004 -0.00012 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00204 0.00710 0.03550 -0.00100 -0.00101 91 2S 0.00239 0.00556 0.03450 -0.00171 -0.00160 92 14 C 1S -0.00042 -0.00151 -0.00016 0.00002 -0.00014 93 2S 0.00471 0.01638 0.00181 -0.00042 0.00158 94 2PX 0.01865 0.01525 -0.00308 -0.00012 0.00190 95 2PY 0.01735 -0.00060 0.00584 -0.00017 -0.00154 96 2PZ -0.00251 0.00850 0.00847 -0.00005 0.00098 97 3S 0.00422 0.01618 0.00289 -0.00052 0.00194 98 3PX 0.03857 0.01493 -0.00345 -0.00094 0.00157 99 3PY 0.01669 0.00444 0.00601 0.00083 -0.00164 100 3PZ -0.00345 0.00777 0.01574 -0.00026 0.00079 101 4XX -0.00064 0.00061 -0.00011 0.00001 0.00004 102 4YY 0.00123 -0.00127 0.00046 0.00003 -0.00012 103 4ZZ -0.00036 -0.00034 -0.00026 -0.00001 0.00001 104 4XY 0.00024 0.00004 0.00002 0.00000 0.00006 105 4XZ 0.00007 0.00008 0.00014 0.00000 0.00000 106 4YZ 0.00001 0.00001 0.00038 -0.00008 0.00000 107 15 H 1S -0.00024 -0.00190 -0.00053 -0.00001 0.00002 108 2S -0.00025 -0.00520 -0.00495 -0.00023 -0.00005 109 16 H 1S -0.00019 0.00011 -0.00009 0.00005 0.00003 110 2S -0.00275 -0.00259 -0.00038 0.00053 0.00008 86 87 88 89 90 86 4ZZ 0.00149 87 4XY 0.00000 0.00068 88 4XZ 0.00000 0.00000 0.00061 89 4YZ 0.00000 0.00000 0.00000 0.00104 90 13 H 1S 0.00525 0.00028 0.00070 0.00202 0.21878 91 2S 0.00560 0.00008 0.00011 0.00040 0.11535 92 14 C 1S 0.00002 -0.00013 -0.00003 -0.00006 0.00000 93 2S -0.00082 0.00100 0.00026 0.00048 -0.00031 94 2PX -0.00023 0.00014 0.00000 0.00043 -0.00003 95 2PY -0.00116 0.00106 0.00069 0.00070 -0.00047 96 2PZ 0.00008 0.00052 0.00019 0.00090 -0.00039 97 3S -0.00190 0.00035 0.00012 0.00013 -0.00387 98 3PX -0.00029 0.00033 0.00006 0.00000 -0.00023 99 3PY -0.00066 0.00004 0.00012 0.00003 -0.00212 100 3PZ -0.00031 0.00002 0.00013 0.00047 -0.00119 101 4XX -0.00002 0.00000 0.00000 -0.00008 -0.00001 102 4YY 0.00000 0.00005 0.00001 0.00002 0.00002 103 4ZZ 0.00005 -0.00007 0.00000 -0.00001 0.00007 104 4XY -0.00009 0.00000 0.00000 -0.00006 -0.00002 105 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 106 4YZ -0.00002 -0.00006 -0.00001 -0.00009 0.00013 107 15 H 1S 0.00006 -0.00001 0.00001 0.00011 0.00000 108 2S 0.00083 -0.00007 0.00001 0.00039 0.00052 109 16 H 1S -0.00001 0.00008 0.00000 0.00001 -0.00002 110 2S -0.00023 0.00022 0.00002 0.00005 -0.00135 91 92 93 94 95 91 2S 0.16282 92 14 C 1S 0.00029 2.05385 93 2S -0.00447 -0.01380 0.31885 94 2PX -0.00021 0.00000 0.00000 0.37433 95 2PY -0.00585 0.00000 0.00000 0.00000 0.39814 96 2PZ -0.00523 0.00000 0.00000 0.00000 0.00000 97 3S -0.01281 -0.02991 0.21378 0.00000 0.00000 98 3PX -0.00040 0.00000 0.00000 0.11359 0.00000 99 3PY -0.00732 0.00000 0.00000 0.00000 0.10299 100 3PZ -0.00562 0.00000 0.00000 0.00000 0.00000 101 4XX -0.00024 -0.00125 -0.00526 0.00000 0.00000 102 4YY -0.00007 -0.00134 -0.00326 0.00000 0.00000 103 4ZZ 0.00087 -0.00154 0.00008 0.00000 0.00000 104 4XY -0.00008 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00041 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00050 -0.00212 0.03313 0.00479 0.01599 108 2S 0.00562 -0.00122 0.01652 0.00315 0.00917 109 16 H 1S -0.00127 -0.00213 0.03339 0.04677 0.02303 110 2S -0.00642 -0.00130 0.01749 0.02793 0.01304 96 97 98 99 100 96 2PZ 0.39893 97 3S 0.00000 0.22915 98 3PX 0.00000 0.00000 0.11944 99 3PY 0.00000 0.00000 0.00000 0.09414 100 3PZ 0.09375 0.00000 0.00000 0.00000 0.07646 101 4XX 0.00000 -0.00338 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00193 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00068 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.07937 0.03949 0.00195 0.00886 0.03919 108 2S 0.04757 0.02156 0.00232 0.00733 0.03625 109 16 H 1S 0.03088 0.03489 0.02416 0.01347 0.01386 110 2S 0.01935 0.01604 0.02213 0.01137 0.01403 101 102 103 104 105 101 4XX 0.00083 102 4YY 0.00000 0.00074 103 4ZZ 0.00000 -0.00007 0.00114 104 4XY 0.00000 0.00000 0.00000 0.00076 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00076 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00093 -0.00079 0.00461 0.00023 0.00049 108 2S -0.00188 -0.00114 0.00437 0.00008 0.00004 109 16 H 1S 0.00125 -0.00055 -0.00032 0.00160 0.00224 110 2S 0.00221 -0.00046 -0.00096 0.00028 0.00036 106 107 108 109 110 106 4YZ 0.00105 107 15 H 1S 0.00215 0.21566 108 2S 0.00045 0.10742 0.14043 109 16 H 1S 0.00146 -0.00057 -0.00878 0.21601 110 2S 0.00036 -0.00882 -0.02728 0.10778 0.13945 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70279 3 2PX 0.73703 4 2PY 0.72904 5 2PZ 0.61326 6 3S 0.57180 7 3PX 0.27646 8 3PY 0.29291 9 3PZ 0.41666 10 4XX -0.00070 11 4YY 0.01065 12 4ZZ -0.01867 13 4XY 0.01156 14 4XZ 0.00550 15 4YZ 0.00326 16 2 H 1S 0.53436 17 2S 0.33332 18 3 H 1S 0.53460 19 2S 0.32897 20 4 C 1S 1.99191 21 2S 0.71259 22 2PX 0.74259 23 2PY 0.71488 24 2PZ 0.60118 25 3S 0.49393 26 3PX 0.20792 27 3PY 0.20587 28 3PZ 0.35729 29 4XX -0.00099 30 4YY 0.00150 31 4ZZ -0.01746 32 4XY 0.01290 33 4XZ 0.00631 34 4YZ 0.00610 35 5 H 1S 0.53669 36 2S 0.32929 37 6 C 1S 1.99211 38 2S 0.68204 39 2PX 0.69771 40 2PY 0.70379 41 2PZ 0.71490 42 3S 0.60208 43 3PX 0.28965 44 3PY 0.28877 45 3PZ 0.31491 46 4XX -0.00244 47 4YY -0.00091 48 4ZZ 0.00516 49 4XY 0.01068 50 4XZ 0.00685 51 4YZ 0.00756 52 7 H 1S 0.53507 53 2S 0.32559 54 8 H 1S 0.53248 55 2S 0.32292 56 9 C 1S 1.99211 57 2S 0.68244 58 2PX 0.68557 59 2PY 0.72295 60 2PZ 0.70857 61 3S 0.59812 62 3PX 0.26408 63 3PY 0.32038 64 3PZ 0.29822 65 4XX -0.00414 66 4YY 0.00569 67 4ZZ 0.00395 68 4XY 0.00790 69 4XZ 0.00741 70 4YZ 0.00603 71 10 H 1S 0.53391 72 2S 0.31936 73 11 H 1S 0.53303 74 2S 0.32309 75 12 C 1S 1.99195 76 2S 0.71188 77 2PX 0.64267 78 2PY 0.71248 79 2PZ 0.70241 80 3S 0.50000 81 3PX 0.30044 82 3PY 0.23738 83 3PZ 0.23855 84 4XX -0.01197 85 4YY -0.00461 86 4ZZ 0.00351 87 4XY 0.00689 88 4XZ 0.00538 89 4YZ 0.00901 90 13 H 1S 0.53811 91 2S 0.33831 92 14 C 1S 1.99172 93 2S 0.70330 94 2PX 0.65663 95 2PY 0.71372 96 2PZ 0.70919 97 3S 0.57129 98 3PX 0.36951 99 3PY 0.30548 100 3PZ 0.30559 101 4XX -0.00959 102 4YY -0.00413 103 4ZZ 0.00482 104 4XY 0.00650 105 4XZ 0.00532 106 4YZ 0.00875 107 15 H 1S 0.53382 108 2S 0.32862 109 16 H 1S 0.53453 110 2S 0.32793 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.997322 0.369154 0.368020 0.696087 -0.046921 -0.034999 2 H 0.369154 0.578643 -0.046149 -0.034578 0.006398 -0.013636 3 H 0.368020 -0.046149 0.571578 -0.026525 -0.008496 0.005517 4 C 0.696087 -0.034578 -0.026525 4.759309 0.368315 0.398310 5 H -0.046921 0.006398 -0.008496 0.368315 0.593145 -0.059328 6 C -0.034999 -0.013636 0.005517 0.398310 -0.059328 5.064320 7 H -0.006398 0.007405 0.000043 -0.039354 0.005614 0.364095 8 H 0.000529 0.000220 -0.000234 -0.035582 -0.001230 0.367106 9 C -0.001639 0.000170 -0.000131 -0.047685 -0.003629 0.346144 10 H 0.001737 0.000071 -0.000062 -0.002367 0.000063 -0.036827 11 H -0.000020 -0.000019 0.000004 0.005493 0.000070 -0.036944 12 C 0.000240 0.000010 0.000003 -0.004688 0.008762 -0.047659 13 H -0.000012 0.000000 0.000000 -0.000467 0.000161 -0.001330 14 C 0.000182 -0.000002 0.000003 0.000253 0.002915 -0.002049 15 H -0.000015 0.000000 0.000000 0.000060 0.000088 0.000264 16 H 0.000001 0.000000 0.000000 -0.000036 0.000047 -0.000137 7 8 9 10 11 12 1 C -0.006398 0.000529 -0.001639 0.001737 -0.000020 0.000240 2 H 0.007405 0.000220 0.000170 0.000071 -0.000019 0.000010 3 H 0.000043 -0.000234 -0.000131 -0.000062 0.000004 0.000003 4 C -0.039354 -0.035582 -0.047685 -0.002367 0.005493 -0.004688 5 H 0.005614 -0.001230 -0.003629 0.000063 0.000070 0.008762 6 C 0.364095 0.367106 0.346144 -0.036827 -0.036944 -0.047659 7 H 0.594725 -0.034807 -0.029130 -0.002007 -0.003793 0.004438 8 H -0.034807 0.601683 -0.045319 0.005883 -0.001909 -0.005783 9 C -0.029130 -0.045319 5.050921 0.367778 0.360647 0.403841 10 H -0.002007 0.005883 0.367778 0.585835 -0.033927 -0.038786 11 H -0.003793 -0.001909 0.360647 -0.033927 0.600804 -0.033337 12 C 0.004438 -0.005783 0.403841 -0.038786 -0.033337 4.755209 13 H -0.000072 0.004518 -0.058912 0.005509 -0.002276 0.368510 14 C -0.000089 0.000288 -0.035704 -0.006642 0.001382 0.694971 15 H -0.000010 0.000030 -0.013599 0.006954 0.000179 -0.034599 16 H 0.000004 0.000003 0.005513 0.000056 -0.000230 -0.025161 13 14 15 16 1 C -0.000012 0.000182 -0.000015 0.000001 2 H 0.000000 -0.000002 0.000000 0.000000 3 H 0.000000 0.000003 0.000000 0.000000 4 C -0.000467 0.000253 0.000060 -0.000036 5 H 0.000161 0.002915 0.000088 0.000047 6 C -0.001330 -0.002049 0.000264 -0.000137 7 H -0.000072 -0.000089 -0.000010 0.000004 8 H 0.004518 0.000288 0.000030 0.000003 9 C -0.058912 -0.035704 -0.013599 0.005513 10 H 0.005509 -0.006642 0.006954 0.000056 11 H -0.002276 0.001382 0.000179 -0.000230 12 C 0.368510 0.694971 -0.034599 -0.025161 13 H 0.612309 -0.049103 0.006637 -0.009056 14 C -0.049103 4.994814 0.370989 0.365888 15 H 0.006637 0.370989 0.570924 -0.045456 16 H -0.009056 0.365888 -0.045456 0.571031 Mulliken charges: 1 1 C -0.343267 2 H 0.132313 3 H 0.136430 4 C -0.036544 5 H 0.134026 6 C -0.312848 7 H 0.139336 8 H 0.144605 9 C -0.299265 10 H 0.146733 11 H 0.143874 12 C -0.045971 13 H 0.123585 14 C -0.338097 15 H 0.137555 16 H 0.137533 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074524 4 C 0.097482 6 C -0.028906 9 C -0.008658 12 C 0.077614 14 C -0.063009 Electronic spatial extent (au): = 769.9388 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1664 Y= 0.3535 Z= -0.0791 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0768 YY= -36.6578 ZZ= -38.0406 XY= -0.6056 XZ= -1.6750 YZ= -0.1263 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1517 YY= 1.2672 ZZ= -0.1155 XY= -0.6056 XZ= -1.6750 YZ= -0.1263 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8476 YYY= -0.1039 ZZZ= -0.2201 XYY= -0.1642 XXY= -3.5164 XXZ= 0.5106 XZZ= 3.2200 YZZ= 0.7194 YYZ= 0.0067 XYZ= -1.4439 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -755.1121 YYYY= -213.6699 ZZZZ= -91.1928 XXXY= -8.4261 XXXZ= -23.9089 YYYX= 3.4426 YYYZ= 1.1510 ZZZX= -1.3417 ZZZY= -2.0995 XXYY= -149.1452 XXZZ= -142.7703 YYZZ= -51.2073 XXYZ= 1.4442 YYXZ= 0.2775 ZZXY= -2.7084 N-N= 2.176590146774D+02 E-N=-9.775539058897D+02 KE= 2.325027247429D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.183752 15.881828 2 O -10.183439 15.885480 3 O -10.183099 15.880889 4 O -10.178068 15.879470 5 O -10.171019 15.878129 6 O -10.167507 15.878241 7 O -0.810740 1.402858 8 O -0.767924 1.559592 9 O -0.712538 1.517832 10 O -0.630881 1.440022 11 O -0.561169 1.245924 12 O -0.546294 1.188847 13 O -0.472535 1.016823 14 O -0.460069 1.055330 15 O -0.430757 1.115502 16 O -0.428699 1.154700 17 O -0.391316 1.168611 18 O -0.369679 1.207371 19 O -0.360825 1.212224 20 O -0.334956 1.198749 21 O -0.326984 1.243471 22 O -0.260176 1.099158 23 O -0.247193 1.140311 24 V 0.022893 1.286661 25 V 0.033882 1.283796 26 V 0.117780 0.952220 27 V 0.130066 0.901342 28 V 0.134114 0.947906 29 V 0.138280 0.912341 30 V 0.154964 1.020789 31 V 0.177442 1.017202 32 V 0.185319 1.098597 33 V 0.194248 1.057092 34 V 0.197116 1.281118 35 V 0.204852 1.251664 36 V 0.234789 1.465314 37 V 0.296158 1.395851 38 V 0.308278 1.374700 39 V 0.374695 1.173647 40 V 0.380573 1.229470 41 V 0.491465 1.654719 42 V 0.496359 1.659163 43 V 0.527483 1.892785 44 V 0.536304 1.800461 45 V 0.558067 1.841778 46 V 0.580535 2.117387 47 V 0.619135 1.978223 48 V 0.630355 2.181485 49 V 0.642340 2.027652 50 V 0.665124 2.252588 51 V 0.680131 2.196440 52 V 0.693910 2.405257 53 V 0.706839 2.235168 54 V 0.726785 2.175948 55 V 0.762482 2.519730 56 V 0.841786 2.724965 57 V 0.855522 2.680181 58 V 0.864119 2.629945 59 V 0.872192 2.697088 60 V 0.898290 2.715496 61 V 0.907846 2.667090 62 V 0.933444 2.675403 63 V 0.941023 2.569773 64 V 0.948577 2.719387 65 V 0.980741 2.668229 66 V 0.990931 2.580401 67 V 1.004162 2.268865 68 V 1.078911 2.229890 69 V 1.146214 2.343116 70 V 1.155951 2.286908 71 V 1.242988 2.307440 72 V 1.289475 2.383545 73 V 1.390711 2.452332 74 V 1.421410 2.497523 75 V 1.488390 2.624790 76 V 1.514125 2.669223 77 V 1.578307 2.719653 78 V 1.633753 2.711407 79 V 1.687115 2.847811 80 V 1.715163 2.890722 81 V 1.811463 3.050838 82 V 1.854591 3.176004 83 V 1.873984 3.252623 84 V 1.897758 3.213564 85 V 1.963224 3.387255 86 V 1.996641 3.285330 87 V 2.003603 3.272248 88 V 2.066024 3.354841 89 V 2.102229 3.400785 90 V 2.191193 3.533847 91 V 2.207654 3.529285 92 V 2.252263 3.672809 93 V 2.258910 3.646995 94 V 2.352398 3.714118 95 V 2.384558 3.823333 96 V 2.445466 3.793843 97 V 2.504706 3.799441 98 V 2.517094 3.981754 99 V 2.581850 4.017494 100 V 2.623812 4.192047 101 V 2.795043 4.811681 102 V 2.808417 4.815543 103 V 2.895341 4.592624 104 V 2.911575 4.538527 105 V 4.124328 10.149327 106 V 4.148034 10.133304 107 V 4.190641 10.154612 108 V 4.341617 10.266312 109 V 4.427186 10.260106 110 V 4.506975 10.292355 Total kinetic energy from orbitals= 2.325027247429D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010249107 -0.003745334 0.003992102 2 1 -0.005579399 0.006998937 0.004452140 3 1 -0.004098142 -0.009178165 -0.000374908 4 6 0.012437501 0.015001853 -0.004325987 5 1 0.005342822 -0.007810075 -0.004503527 6 6 0.004437757 -0.010939613 0.006666586 7 1 -0.005209906 0.005610777 0.003062757 8 1 0.001070508 0.003633177 -0.007642643 9 6 -0.001338267 -0.004608097 -0.013245775 10 1 -0.000456147 -0.002824769 0.007860269 11 1 0.002334536 0.007895024 0.001628091 12 6 -0.011856281 0.015245492 0.005844476 13 1 0.002548088 0.003482216 -0.009336100 14 6 0.005898762 -0.009818373 0.002404441 15 1 -0.002136757 -0.003943206 0.008890772 16 1 0.006854032 -0.004999843 -0.005372695 ------------------------------------------------------------------- Cartesian Forces: Max 0.015245492 RMS 0.007008584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022308793 RMS 0.005358062 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00643 0.00654 0.01712 0.01720 Eigenvalues --- 0.03193 0.03193 0.03196 0.03196 0.04156 Eigenvalues --- 0.04157 0.05424 0.05439 0.09173 0.09179 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27379 0.31423 0.31504 Eigenvalues --- 0.35140 0.35197 0.35472 0.35559 0.36328 Eigenvalues --- 0.36596 0.36629 0.36671 0.36794 0.36798 Eigenvalues --- 0.62814 0.62857 RFO step: Lambda=-4.38062074D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03805114 RMS(Int)= 0.00019816 Iteration 2 RMS(Cart)= 0.00034101 RMS(Int)= 0.00002471 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03109 0.01000 0.00000 0.02697 0.02697 2.05806 R2 2.02858 0.01006 0.00000 0.02701 0.02701 2.05559 R3 2.48749 0.02227 0.00000 0.03518 0.03518 2.52267 R4 2.03160 0.01047 0.00000 0.02827 0.02827 2.05987 R5 2.85061 -0.00019 0.00000 -0.00060 -0.00060 2.85001 R6 2.04915 0.00821 0.00000 0.02286 0.02286 2.07200 R7 2.05447 0.00849 0.00000 0.02386 0.02386 2.07834 R8 2.93516 0.00097 0.00000 0.00350 0.00350 2.93865 R9 2.04777 0.00832 0.00000 0.02311 0.02311 2.07088 R10 2.05357 0.00836 0.00000 0.02347 0.02347 2.07704 R11 2.85213 -0.00032 0.00000 -0.00101 -0.00101 2.85112 R12 2.03571 0.01028 0.00000 0.02795 0.02795 2.06366 R13 2.48780 0.02231 0.00000 0.03527 0.03527 2.52307 R14 2.03045 0.00996 0.00000 0.02683 0.02683 2.05728 R15 2.02853 0.01004 0.00000 0.02696 0.02696 2.05549 A1 2.02918 -0.00011 0.00000 -0.00067 -0.00067 2.02852 A2 2.12863 -0.00029 0.00000 -0.00178 -0.00178 2.12686 A3 2.12537 0.00040 0.00000 0.00244 0.00244 2.12781 A4 2.09286 -0.00108 0.00000 -0.00553 -0.00553 2.08733 A5 2.17350 0.00129 0.00000 0.00573 0.00573 2.17922 A6 2.01672 -0.00021 0.00000 -0.00021 -0.00022 2.01650 A7 1.91535 -0.00144 0.00000 -0.00477 -0.00483 1.91052 A8 1.91512 -0.00095 0.00000 -0.00131 -0.00134 1.91378 A9 1.95088 0.00429 0.00000 0.02239 0.02235 1.97323 A10 1.87679 0.00009 0.00000 -0.01075 -0.01079 1.86600 A11 1.90794 -0.00081 0.00000 -0.00135 -0.00139 1.90655 A12 1.89617 -0.00133 0.00000 -0.00548 -0.00554 1.89063 A13 1.90577 -0.00052 0.00000 0.00196 0.00191 1.90768 A14 1.89289 -0.00153 0.00000 -0.00802 -0.00803 1.88486 A15 1.95252 0.00421 0.00000 0.02183 0.02178 1.97430 A16 1.88279 0.00013 0.00000 -0.00982 -0.00986 1.87294 A17 1.92477 -0.00157 0.00000 -0.00498 -0.00509 1.91968 A18 1.90352 -0.00086 0.00000 -0.00217 -0.00216 1.90136 A19 2.01239 -0.00053 0.00000 -0.00179 -0.00179 2.01060 A20 2.18212 0.00177 0.00000 0.00791 0.00791 2.19002 A21 2.08867 -0.00124 0.00000 -0.00613 -0.00613 2.08254 A22 2.12546 -0.00022 0.00000 -0.00133 -0.00133 2.12413 A23 2.12656 0.00035 0.00000 0.00212 0.00212 2.12868 A24 2.03116 -0.00013 0.00000 -0.00079 -0.00080 2.03036 D1 3.13616 0.00002 0.00000 0.00033 0.00033 3.13650 D2 0.01123 0.00004 0.00000 0.00151 0.00151 0.01274 D3 -0.00725 0.00002 0.00000 0.00029 0.00029 -0.00696 D4 -3.13218 0.00004 0.00000 0.00146 0.00146 -3.13072 D5 -0.01035 -0.00071 0.00000 -0.00778 -0.00777 -0.01813 D6 -2.06897 0.00060 0.00000 0.00894 0.00895 -2.06001 D7 2.10945 0.00012 0.00000 0.00212 0.00210 2.11155 D8 -3.13594 -0.00068 0.00000 -0.00660 -0.00659 3.14066 D9 1.08863 0.00063 0.00000 0.01012 0.01013 1.09877 D10 -1.01614 0.00015 0.00000 0.00330 0.00328 -1.01285 D11 -0.95394 -0.00042 0.00000 -0.00861 -0.00865 -0.96259 D12 -3.00139 0.00057 0.00000 0.00656 0.00653 -2.99486 D13 1.18163 0.00003 0.00000 0.00099 0.00102 1.18264 D14 1.17013 0.00003 0.00000 -0.00081 -0.00083 1.16930 D15 -0.87732 0.00103 0.00000 0.01436 0.01436 -0.86296 D16 -2.97748 0.00048 0.00000 0.00879 0.00884 -2.96864 D17 -3.06973 -0.00107 0.00000 -0.01754 -0.01756 -3.08729 D18 1.16601 -0.00007 0.00000 -0.00237 -0.00237 1.16364 D19 -0.93416 -0.00062 0.00000 -0.00794 -0.00789 -0.94205 D20 1.09019 -0.00044 0.00000 -0.01434 -0.01433 1.07586 D21 -2.04578 -0.00038 0.00000 -0.01184 -0.01182 -2.05760 D22 -3.06832 0.00068 0.00000 -0.00042 -0.00044 -3.06876 D23 0.07890 0.00073 0.00000 0.00208 0.00207 0.08097 D24 -1.00376 -0.00062 0.00000 -0.01666 -0.01666 -1.02042 D25 2.14345 -0.00057 0.00000 -0.01415 -0.01415 2.12930 D26 -0.00596 -0.00008 0.00000 -0.00274 -0.00274 -0.00870 D27 3.13907 -0.00004 0.00000 -0.00170 -0.00170 3.13737 D28 3.14148 -0.00003 0.00000 -0.00015 -0.00016 3.14133 D29 0.00333 0.00001 0.00000 0.00089 0.00089 0.00422 Item Value Threshold Converged? Maximum Force 0.022309 0.000450 NO RMS Force 0.005358 0.000300 NO Maximum Displacement 0.136041 0.001800 NO RMS Displacement 0.038193 0.001200 NO Predicted change in Energy=-2.218116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.585621 -0.677077 0.180054 2 1 0 -3.186525 0.080067 0.681791 3 1 0 -3.022819 -1.670840 0.112685 4 6 0 -1.381507 -0.400073 -0.325356 5 1 0 -0.809477 -1.187585 -0.816053 6 6 0 -0.707498 0.947411 -0.257908 7 1 0 -1.366598 1.660539 0.251259 8 1 0 -0.545913 1.331498 -1.275721 9 6 0 0.664644 0.906179 0.472685 10 1 0 0.530868 0.473338 1.470516 11 1 0 1.008202 1.941344 0.608589 12 6 0 1.717116 0.136587 -0.286487 13 1 0 1.970141 0.540393 -1.269075 14 6 0 2.329859 -0.968939 0.143623 15 1 0 2.107732 -1.404601 1.116275 16 1 0 3.079994 -1.481345 -0.454596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089079 0.000000 3 H 1.087770 1.848339 0.000000 4 C 1.334938 2.122020 2.121469 0.000000 5 H 2.099413 3.082343 2.448463 1.090036 0.000000 6 C 2.521532 2.789426 3.514725 1.508162 2.209103 7 H 2.637336 2.448547 3.722950 2.139820 3.092144 8 H 3.211552 3.517210 4.132405 2.144703 2.574207 9 C 3.627198 3.944324 4.513094 2.555367 2.866658 10 H 3.563882 3.820440 4.366910 2.764993 3.127873 11 H 4.467140 4.589711 5.435341 3.473500 3.888928 12 C 4.403778 4.998645 5.088528 3.144994 2.901300 13 H 4.933273 5.532539 5.632802 3.606748 3.304151 14 C 4.924272 5.640969 5.398591 3.783885 3.290017 15 H 4.840803 5.515630 5.234562 3.906683 3.505866 16 H 5.757501 6.557335 6.132050 4.592477 3.917260 6 7 8 9 10 6 C 0.000000 7 H 1.096456 0.000000 8 H 1.099808 1.764500 0.000000 9 C 1.555069 2.178080 2.168702 0.000000 10 H 2.178473 2.548807 3.072087 1.095863 0.000000 11 H 2.163873 2.417894 2.517501 1.099122 1.767996 12 C 2.556757 3.481508 2.743665 1.508746 2.146543 13 H 2.890999 3.834054 2.637503 2.207227 3.095378 14 C 3.613746 4.537569 3.946722 2.529286 2.660296 15 H 3.917379 4.713206 4.499969 2.799360 2.477628 16 H 4.503624 5.490159 4.661924 3.520516 3.744981 11 12 13 14 15 11 H 0.000000 12 C 2.135620 0.000000 13 H 2.532512 1.092044 0.000000 14 C 3.229972 1.335154 2.098379 0.000000 15 H 3.558379 2.120279 3.080881 1.088666 0.000000 16 H 4.139744 2.122121 2.445930 1.087717 1.849004 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.583663 -0.681373 0.184045 2 1 0 -3.184971 0.073332 0.688963 3 1 0 -3.019089 -1.675802 0.115058 4 6 0 -1.381144 -0.400763 -0.323169 5 1 0 -0.808628 -1.185920 -0.817063 6 6 0 -0.709588 0.947842 -0.253696 7 1 0 -1.368991 1.658401 0.258660 8 1 0 -0.550871 1.334828 -1.270862 9 6 0 0.664157 0.907399 0.473925 10 1 0 0.533301 0.471764 1.470927 11 1 0 1.006007 1.942876 0.611748 12 6 0 1.716516 0.141770 -0.289400 13 1 0 1.966708 0.548561 -1.271482 14 6 0 2.332282 -0.963662 0.136613 15 1 0 2.113029 -1.402223 1.108614 16 1 0 3.082148 -1.473097 -0.464473 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0485750 1.8623272 1.6126707 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5301457984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 4.19D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_631g_forMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000845 -0.000644 -0.000833 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611254522 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966304 -0.000355746 -0.000549828 2 1 0.000435334 0.000038606 -0.000147536 3 1 0.000370462 0.000410978 -0.000226907 4 6 -0.000219272 0.002081073 0.000404195 5 1 -0.000418267 -0.000591859 0.000163241 6 6 0.000619089 -0.002615076 0.001956116 7 1 0.000084409 0.000544737 -0.000003880 8 1 -0.000143742 0.000447628 -0.000519613 9 6 -0.000307149 -0.001553889 -0.002811485 10 1 0.000068305 0.000158542 0.000594975 11 1 -0.000087737 0.000427438 0.000307062 12 6 -0.001084208 -0.000031169 0.001928518 13 1 0.000406189 -0.000641221 -0.000237987 14 6 -0.000203439 0.000832130 -0.000771018 15 1 -0.000208086 0.000308747 -0.000213319 16 1 -0.000278193 0.000539081 0.000127466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002811485 RMS 0.000882437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001968 RMS 0.000604958 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3685D-01 Trust test= 9.54D-01 RLast= 1.12D-01 DXMaxT set to 3.37D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00643 0.00654 0.01709 0.01717 Eigenvalues --- 0.03193 0.03194 0.03196 0.03196 0.04004 Eigenvalues --- 0.04009 0.05347 0.05400 0.09381 0.09392 Eigenvalues --- 0.12852 0.12884 0.15899 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21773 0.21976 Eigenvalues --- 0.22000 0.22009 0.27320 0.30918 0.31466 Eigenvalues --- 0.34848 0.35181 0.35425 0.35521 0.36322 Eigenvalues --- 0.36566 0.36644 0.36699 0.36796 0.37706 Eigenvalues --- 0.62835 0.66913 RFO step: Lambda=-1.02052260D-04 EMin= 2.29957150D-03 Quartic linear search produced a step of -0.01970. Iteration 1 RMS(Cart)= 0.01753711 RMS(Int)= 0.00012751 Iteration 2 RMS(Cart)= 0.00023061 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05806 -0.00028 -0.00053 0.00036 -0.00017 2.05789 R2 2.05559 -0.00051 -0.00053 -0.00025 -0.00078 2.05481 R3 2.52267 -0.00197 -0.00069 -0.00161 -0.00230 2.52036 R4 2.05987 0.00013 -0.00056 0.00152 0.00097 2.06084 R5 2.85001 -0.00191 0.00001 -0.00595 -0.00594 2.84407 R6 2.07200 0.00030 -0.00045 0.00177 0.00132 2.07332 R7 2.07834 0.00062 -0.00047 0.00270 0.00223 2.08056 R8 2.93865 -0.00200 -0.00007 -0.00702 -0.00709 2.93156 R9 2.07088 0.00047 -0.00046 0.00225 0.00179 2.07267 R10 2.07704 0.00041 -0.00046 0.00212 0.00165 2.07869 R11 2.85112 -0.00189 0.00002 -0.00593 -0.00591 2.84521 R12 2.06366 0.00007 -0.00055 0.00134 0.00079 2.06446 R13 2.52307 -0.00198 -0.00069 -0.00164 -0.00233 2.52074 R14 2.05728 -0.00027 -0.00053 0.00038 -0.00015 2.05713 R15 2.05549 -0.00052 -0.00053 -0.00026 -0.00080 2.05469 A1 2.02852 0.00044 0.00001 0.00266 0.00267 2.03119 A2 2.12686 -0.00031 0.00003 -0.00196 -0.00192 2.12493 A3 2.12781 -0.00013 -0.00005 -0.00071 -0.00075 2.12706 A4 2.08733 -0.00073 0.00011 -0.00473 -0.00462 2.08272 A5 2.17922 -0.00002 -0.00011 0.00016 0.00005 2.17927 A6 2.01650 0.00075 0.00000 0.00459 0.00460 2.02110 A7 1.91052 0.00023 0.00010 0.00386 0.00396 1.91447 A8 1.91378 -0.00025 0.00003 -0.00187 -0.00184 1.91194 A9 1.97323 0.00045 -0.00044 0.00383 0.00338 1.97661 A10 1.86600 -0.00012 0.00021 -0.00411 -0.00390 1.86210 A11 1.90655 -0.00032 0.00003 -0.00123 -0.00122 1.90533 A12 1.89063 -0.00002 0.00011 -0.00099 -0.00088 1.88975 A13 1.90768 0.00010 -0.00004 0.00146 0.00142 1.90910 A14 1.88486 -0.00031 0.00016 -0.00275 -0.00260 1.88226 A15 1.97430 0.00032 -0.00043 0.00315 0.00271 1.97702 A16 1.87294 -0.00015 0.00019 -0.00406 -0.00386 1.86908 A17 1.91968 -0.00014 0.00010 0.00007 0.00017 1.91985 A18 1.90136 0.00016 0.00004 0.00169 0.00173 1.90309 A19 2.01060 0.00083 0.00004 0.00494 0.00498 2.01558 A20 2.19002 -0.00005 -0.00016 0.00008 -0.00007 2.18995 A21 2.08254 -0.00077 0.00012 -0.00502 -0.00489 2.07764 A22 2.12413 -0.00024 0.00003 -0.00151 -0.00148 2.12265 A23 2.12868 -0.00020 -0.00004 -0.00112 -0.00116 2.12752 A24 2.03036 0.00043 0.00002 0.00262 0.00263 2.03300 D1 3.13650 -0.00002 -0.00001 -0.00007 -0.00008 3.13641 D2 0.01274 -0.00006 -0.00003 -0.00230 -0.00233 0.01042 D3 -0.00696 -0.00010 -0.00001 -0.00264 -0.00265 -0.00961 D4 -3.13072 -0.00015 -0.00003 -0.00487 -0.00489 -3.13561 D5 -0.01813 -0.00001 0.00015 0.00537 0.00552 -0.01261 D6 -2.06001 0.00015 -0.00018 0.00918 0.00900 -2.05101 D7 2.11155 0.00005 -0.00004 0.00920 0.00916 2.12071 D8 3.14066 -0.00004 0.00013 0.00331 0.00343 -3.13910 D9 1.09877 0.00012 -0.00020 0.00711 0.00691 1.10568 D10 -1.01285 0.00002 -0.00006 0.00713 0.00707 -1.00578 D11 -0.96259 -0.00033 0.00017 -0.02986 -0.02968 -0.99228 D12 -2.99486 -0.00004 -0.00013 -0.02430 -0.02443 -3.01929 D13 1.18264 -0.00022 -0.00002 -0.02651 -0.02652 1.15612 D14 1.16930 0.00004 0.00002 -0.02319 -0.02318 1.14613 D15 -0.86296 0.00033 -0.00028 -0.01763 -0.01792 -0.88088 D16 -2.96864 0.00015 -0.00017 -0.01984 -0.02002 -2.98866 D17 -3.08729 -0.00029 0.00035 -0.02928 -0.02894 -3.11622 D18 1.16364 0.00000 0.00005 -0.02373 -0.02368 1.13996 D19 -0.94205 -0.00018 0.00016 -0.02593 -0.02578 -0.96782 D20 1.07586 -0.00016 0.00028 -0.00990 -0.00961 1.06625 D21 -2.05760 -0.00018 0.00023 -0.01121 -0.01098 -2.06858 D22 -3.06876 0.00009 0.00001 -0.00574 -0.00573 -3.07448 D23 0.08097 0.00007 -0.00004 -0.00705 -0.00709 0.07387 D24 -1.02042 -0.00008 0.00033 -0.00961 -0.00928 -1.02970 D25 2.12930 -0.00010 0.00028 -0.01092 -0.01065 2.11865 D26 -0.00870 0.00007 0.00005 0.00236 0.00242 -0.00629 D27 3.13737 0.00015 0.00003 0.00487 0.00490 -3.14091 D28 3.14133 0.00004 0.00000 0.00096 0.00096 -3.14090 D29 0.00422 0.00012 -0.00002 0.00346 0.00345 0.00766 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.057079 0.001800 NO RMS Displacement 0.017519 0.001200 NO Predicted change in Energy=-5.264618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579736 -0.681379 0.172600 2 1 0 -3.180065 0.069000 0.684878 3 1 0 -3.015219 -1.674264 0.089648 4 6 0 -1.377783 -0.395365 -0.329705 5 1 0 -0.808121 -1.178623 -0.830990 6 6 0 -0.708919 0.950331 -0.247203 7 1 0 -1.364838 1.657771 0.275338 8 1 0 -0.558010 1.349504 -1.262122 9 6 0 0.666900 0.907550 0.468252 10 1 0 0.541430 0.487668 1.473713 11 1 0 1.014998 1.943681 0.591748 12 6 0 1.707563 0.126834 -0.289636 13 1 0 1.951720 0.510188 -1.283065 14 6 0 2.326280 -0.969525 0.151420 15 1 0 2.114831 -1.388000 1.133860 16 1 0 3.071567 -1.488473 -0.446453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088987 0.000000 3 H 1.087358 1.849444 0.000000 4 C 1.333719 2.119725 2.119584 0.000000 5 H 2.095964 3.079048 2.442235 1.090547 0.000000 6 C 2.517671 2.784256 3.510126 1.505019 2.209772 7 H 2.637832 2.446827 3.722995 2.140471 3.095001 8 H 3.204729 3.507944 4.124116 2.141494 2.576792 9 C 3.626672 3.943251 4.512992 2.552460 2.866328 10 H 3.577882 3.827148 4.386266 2.777668 3.147931 11 H 4.470877 4.595830 5.439143 3.470679 3.885451 12 C 4.387231 4.984167 5.068774 3.129481 2.885472 13 H 4.906413 5.513861 5.597022 3.579736 3.266983 14 C 4.914516 5.628760 5.388143 3.779050 3.291401 15 H 4.843790 5.510023 5.243066 3.914805 3.528190 16 H 5.742112 6.541294 6.113173 4.583146 3.910992 6 7 8 9 10 6 C 0.000000 7 H 1.097156 0.000000 8 H 1.100988 1.763458 0.000000 9 C 1.551317 2.174398 2.165623 0.000000 10 H 2.176920 2.537538 3.071860 1.096811 0.000000 11 H 2.159276 2.417742 2.502846 1.099997 1.766947 12 C 2.553298 3.478880 2.751994 1.505619 2.144636 13 H 2.888899 3.839938 2.646438 2.208115 3.096651 14 C 3.613472 4.532371 3.961707 2.525338 2.656607 15 H 3.917741 4.703390 4.514282 2.794475 2.471685 16 H 4.503281 5.486486 4.679023 3.515684 3.740824 11 12 13 14 15 11 H 0.000000 12 C 2.134811 0.000000 13 H 2.539149 1.092463 0.000000 14 C 3.224922 1.333920 2.094658 0.000000 15 H 3.550158 2.118238 3.077539 1.088586 0.000000 16 H 4.133645 2.119980 2.438980 1.087296 1.850088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.576313 -0.687076 0.185716 2 1 0 -3.176669 0.062529 0.699094 3 1 0 -3.009136 -1.681444 0.106700 4 6 0 -1.377447 -0.398453 -0.322441 5 1 0 -0.807610 -1.181008 -0.824623 6 6 0 -0.712321 0.949430 -0.245617 7 1 0 -1.368091 1.655950 0.278355 8 1 0 -0.567075 1.346976 -1.262000 9 6 0 0.666743 0.912285 0.463879 10 1 0 0.546957 0.494089 1.470734 11 1 0 1.012229 1.949718 0.583735 12 6 0 1.706443 0.133174 -0.296976 13 1 0 1.945078 0.515227 -1.292246 14 6 0 2.330416 -0.960398 0.143594 15 1 0 2.124547 -1.377496 1.127803 16 1 0 3.074649 -1.478311 -0.456485 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0401396 1.8704398 1.6181605 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7812134683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 4.13D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_631g_forMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002056 -0.000770 -0.000396 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611315661 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175956 -0.000223578 -0.000094518 2 1 0.000174404 -0.000110092 -0.000053870 3 1 0.000135810 0.000227403 -0.000033703 4 6 -0.000081678 0.000483366 -0.000006522 5 1 -0.000193139 0.000016735 0.000186394 6 6 0.000314345 -0.000633387 0.000414804 7 1 0.000056291 -0.000013626 -0.000109592 8 1 -0.000104325 0.000160755 -0.000062405 9 6 -0.000152728 -0.000200579 -0.000724828 10 1 0.000081713 0.000064009 0.000025967 11 1 0.000016261 -0.000002571 0.000180403 12 6 -0.000136946 0.000250950 0.000343296 13 1 0.000037745 -0.000248285 0.000054117 14 6 0.000234739 -0.000033729 -0.000026044 15 1 -0.000024140 0.000086394 -0.000188900 16 1 -0.000182397 0.000176235 0.000095402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000724828 RMS 0.000219857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561413 RMS 0.000155496 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.11D-05 DEPred=-5.26D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.20D-02 DXNew= 5.6652D-01 2.4600D-01 Trust test= 1.16D+00 RLast= 8.20D-02 DXMaxT set to 3.37D-01 ITU= 1 1 0 Eigenvalues --- 0.00256 0.00594 0.00651 0.01701 0.01709 Eigenvalues --- 0.03146 0.03194 0.03195 0.03208 0.03960 Eigenvalues --- 0.04038 0.04902 0.05395 0.09411 0.09467 Eigenvalues --- 0.12770 0.12948 0.14615 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.20741 0.21971 Eigenvalues --- 0.22002 0.22023 0.27803 0.31066 0.31481 Eigenvalues --- 0.34916 0.35186 0.35508 0.35540 0.36343 Eigenvalues --- 0.36634 0.36653 0.36713 0.36796 0.37462 Eigenvalues --- 0.62834 0.66314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.54024503D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20971 -0.20971 Iteration 1 RMS(Cart)= 0.01164826 RMS(Int)= 0.00002780 Iteration 2 RMS(Cart)= 0.00005156 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05789 -0.00020 -0.00004 -0.00046 -0.00050 2.05739 R2 2.05481 -0.00026 -0.00016 -0.00062 -0.00079 2.05402 R3 2.52036 -0.00017 -0.00048 0.00007 -0.00041 2.51995 R4 2.06084 -0.00020 0.00020 -0.00054 -0.00033 2.06050 R5 2.84407 -0.00029 -0.00125 -0.00071 -0.00196 2.84211 R6 2.07332 -0.00009 0.00028 -0.00026 0.00002 2.07334 R7 2.08056 0.00010 0.00047 0.00036 0.00083 2.08139 R8 2.93156 -0.00023 -0.00149 -0.00049 -0.00198 2.92958 R9 2.07267 -0.00001 0.00038 0.00000 0.00037 2.07304 R10 2.07869 0.00002 0.00035 0.00012 0.00047 2.07916 R11 2.84521 -0.00031 -0.00124 -0.00080 -0.00204 2.84317 R12 2.06446 -0.00013 0.00017 -0.00029 -0.00013 2.06433 R13 2.52074 -0.00021 -0.00049 -0.00002 -0.00051 2.52024 R14 2.05713 -0.00020 -0.00003 -0.00047 -0.00050 2.05663 R15 2.05469 -0.00026 -0.00017 -0.00063 -0.00080 2.05390 A1 2.03119 0.00008 0.00056 0.00041 0.00097 2.03215 A2 2.12493 -0.00004 -0.00040 -0.00021 -0.00061 2.12432 A3 2.12706 -0.00003 -0.00016 -0.00019 -0.00035 2.12670 A4 2.08272 -0.00025 -0.00097 -0.00146 -0.00243 2.08028 A5 2.17927 0.00017 0.00001 0.00097 0.00098 2.18025 A6 2.02110 0.00008 0.00096 0.00051 0.00147 2.02257 A7 1.91447 -0.00020 0.00083 -0.00158 -0.00075 1.91373 A8 1.91194 -0.00013 -0.00039 0.00034 -0.00005 1.91189 A9 1.97661 0.00056 0.00071 0.00363 0.00434 1.98095 A10 1.86210 -0.00001 -0.00082 -0.00202 -0.00284 1.85927 A11 1.90533 -0.00014 -0.00026 -0.00082 -0.00107 1.90426 A12 1.88975 -0.00012 -0.00018 0.00013 -0.00006 1.88969 A13 1.90910 -0.00003 0.00030 0.00057 0.00086 1.90996 A14 1.88226 -0.00012 -0.00054 -0.00052 -0.00106 1.88120 A15 1.97702 0.00045 0.00057 0.00300 0.00357 1.98059 A16 1.86908 -0.00003 -0.00081 -0.00201 -0.00282 1.86626 A17 1.91985 -0.00017 0.00004 -0.00058 -0.00056 1.91930 A18 1.90309 -0.00012 0.00036 -0.00074 -0.00038 1.90271 A19 2.01558 0.00018 0.00104 0.00105 0.00209 2.01767 A20 2.18995 0.00007 -0.00002 0.00043 0.00041 2.19036 A21 2.07764 -0.00024 -0.00103 -0.00148 -0.00250 2.07514 A22 2.12265 -0.00002 -0.00031 -0.00004 -0.00035 2.12230 A23 2.12752 -0.00006 -0.00024 -0.00039 -0.00063 2.12689 A24 2.03300 0.00008 0.00055 0.00043 0.00098 2.03398 D1 3.13641 -0.00004 -0.00002 -0.00145 -0.00147 3.13495 D2 0.01042 -0.00005 -0.00049 -0.00204 -0.00253 0.00788 D3 -0.00961 -0.00002 -0.00056 -0.00043 -0.00099 -0.01060 D4 -3.13561 -0.00003 -0.00103 -0.00102 -0.00205 -3.13766 D5 -0.01261 -0.00005 0.00116 0.00441 0.00557 -0.00704 D6 -2.05101 0.00015 0.00189 0.00757 0.00946 -2.04155 D7 2.12071 0.00001 0.00192 0.00472 0.00665 2.12736 D8 -3.13910 -0.00006 0.00072 0.00385 0.00457 -3.13453 D9 1.10568 0.00014 0.00145 0.00701 0.00846 1.11414 D10 -1.00578 0.00000 0.00148 0.00416 0.00564 -1.00014 D11 -0.99228 -0.00002 -0.00623 0.00983 0.00361 -0.98867 D12 -3.01929 0.00010 -0.00512 0.01220 0.00708 -3.01221 D13 1.15612 0.00005 -0.00556 0.01160 0.00604 1.16216 D14 1.14613 0.00001 -0.00486 0.00970 0.00484 1.15096 D15 -0.88088 0.00013 -0.00376 0.01206 0.00831 -0.87258 D16 -2.98866 0.00008 -0.00420 0.01147 0.00727 -2.98139 D17 -3.11622 -0.00014 -0.00607 0.00694 0.00087 -3.11535 D18 1.13996 -0.00002 -0.00497 0.00930 0.00434 1.14429 D19 -0.96782 -0.00007 -0.00541 0.00871 0.00330 -0.96452 D20 1.06625 -0.00008 -0.00202 -0.00915 -0.01117 1.05508 D21 -2.06858 -0.00008 -0.00230 -0.00970 -0.01200 -2.08058 D22 -3.07448 0.00007 -0.00120 -0.00672 -0.00792 -3.08240 D23 0.07387 0.00006 -0.00149 -0.00726 -0.00875 0.06512 D24 -1.02970 -0.00013 -0.00195 -0.00992 -0.01187 -1.04157 D25 2.11865 -0.00014 -0.00223 -0.01047 -0.01270 2.10595 D26 -0.00629 0.00004 0.00051 0.00159 0.00209 -0.00419 D27 -3.14091 0.00001 0.00103 0.00025 0.00128 -3.13963 D28 -3.14090 0.00003 0.00020 0.00101 0.00122 -3.13968 D29 0.00766 0.00000 0.00072 -0.00032 0.00040 0.00807 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.040748 0.001800 NO RMS Displacement 0.011633 0.001200 NO Predicted change in Energy=-9.186683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590797 -0.675319 0.169017 2 1 0 -3.188283 0.078713 0.678689 3 1 0 -3.031228 -1.665373 0.083834 4 6 0 -1.385050 -0.396402 -0.327578 5 1 0 -0.819340 -1.184799 -0.824882 6 6 0 -0.709059 0.944553 -0.244872 7 1 0 -1.361481 1.654965 0.278033 8 1 0 -0.559597 1.345051 -1.259957 9 6 0 0.667060 0.900215 0.467633 10 1 0 0.544187 0.478372 1.472808 11 1 0 1.012938 1.936846 0.595321 12 6 0 1.710079 0.125282 -0.290810 13 1 0 1.948124 0.504393 -1.287272 14 6 0 2.340678 -0.963148 0.152243 15 1 0 2.136394 -1.379450 1.136826 16 1 0 3.087974 -1.477004 -0.446754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088723 0.000000 3 H 1.086942 1.849420 0.000000 4 C 1.333502 2.118951 2.118832 0.000000 5 H 2.094150 3.077187 2.439091 1.090371 0.000000 6 C 2.517186 2.783737 3.508878 1.503982 2.209686 7 H 2.636916 2.445874 3.721614 2.139024 3.094284 8 H 3.201505 3.503134 4.120362 2.140878 2.580097 9 C 3.631131 3.947541 4.517397 2.554356 2.868321 10 H 3.585945 3.836885 4.394142 2.780032 3.147177 11 H 4.471247 4.594548 5.439934 3.470754 3.888301 12 C 4.398857 4.993601 5.082007 3.139002 2.898190 13 H 4.910631 5.516238 5.601942 3.583642 3.275062 14 C 4.939897 5.650844 5.418042 3.799011 3.315059 15 H 4.876350 5.539704 5.281559 3.938456 3.552823 16 H 5.768043 6.563405 6.145050 4.603244 3.936429 6 7 8 9 10 6 C 0.000000 7 H 1.097164 0.000000 8 H 1.101424 1.761953 0.000000 9 C 1.550269 2.172689 2.164979 0.000000 10 H 2.176781 2.538391 3.072048 1.097008 0.000000 11 H 2.157740 2.412052 2.503027 1.100245 1.765463 12 C 2.554515 3.478217 2.752911 1.504542 2.143438 13 H 2.888072 3.837640 2.645018 2.208504 3.096733 14 C 3.619105 4.536113 3.966571 2.524399 2.655043 15 H 3.925135 4.709600 4.520602 2.793498 2.469718 16 H 4.508010 5.489280 4.682956 3.513986 3.738859 11 12 13 14 15 11 H 0.000000 12 C 2.133776 0.000000 13 H 2.543747 1.092395 0.000000 14 C 3.220121 1.333652 2.092839 0.000000 15 H 3.543050 2.117570 3.075802 1.088321 0.000000 16 H 4.128689 2.119017 2.435501 1.086875 1.850066 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.586760 -0.681835 0.184993 2 1 0 -3.184383 0.071944 0.694878 3 1 0 -3.024050 -1.673768 0.105696 4 6 0 -1.384537 -0.400453 -0.318706 5 1 0 -0.818504 -1.188665 -0.815936 6 6 0 -0.712966 0.943209 -0.244372 7 1 0 -1.365301 1.653222 0.279185 8 1 0 -0.570054 1.340464 -1.261673 9 6 0 0.666870 0.906446 0.461343 10 1 0 0.550573 0.487906 1.468679 11 1 0 1.009655 1.944776 0.583448 12 6 0 1.708842 0.132435 -0.299479 13 1 0 1.940506 0.508688 -1.298524 14 6 0 2.345572 -0.952076 0.144412 15 1 0 2.147742 -1.365443 1.131547 16 1 0 3.091689 -1.465479 -0.456440 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1109148 1.8557726 1.6103338 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6855808878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_631g_forMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000754 -0.000292 -0.000283 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611324183 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162538 0.000031507 0.000040128 2 1 -0.000022858 -0.000029279 0.000002082 3 1 -0.000002143 0.000002266 -0.000000399 4 6 0.000109935 -0.000167878 -0.000054089 5 1 0.000058383 0.000017872 0.000005519 6 6 0.000055721 0.000287783 -0.000032927 7 1 -0.000004997 -0.000048745 -0.000006648 8 1 -0.000027920 -0.000047433 0.000066200 9 6 -0.000067737 0.000195190 0.000096189 10 1 0.000006905 -0.000013055 -0.000071381 11 1 0.000003433 -0.000055005 0.000017614 12 6 0.000014852 -0.000017119 -0.000238730 13 1 -0.000078371 0.000008922 0.000040526 14 6 0.000078449 -0.000125142 0.000142029 15 1 0.000019750 -0.000036406 -0.000018954 16 1 0.000019134 -0.000003479 0.000012842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287783 RMS 0.000084756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235255 RMS 0.000057318 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.52D-06 DEPred=-9.19D-06 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 5.6652D-01 1.1166D-01 Trust test= 9.28D-01 RLast= 3.72D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00255 0.00483 0.00652 0.01694 0.01705 Eigenvalues --- 0.03128 0.03195 0.03197 0.03208 0.03967 Eigenvalues --- 0.04037 0.05209 0.05394 0.09449 0.09475 Eigenvalues --- 0.12788 0.12985 0.15630 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16154 0.21715 0.21973 Eigenvalues --- 0.22005 0.22192 0.27709 0.31466 0.31978 Eigenvalues --- 0.35026 0.35186 0.35508 0.35563 0.36359 Eigenvalues --- 0.36628 0.36651 0.36712 0.36796 0.37362 Eigenvalues --- 0.62852 0.68363 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.75424360D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88677 0.16857 -0.05535 Iteration 1 RMS(Cart)= 0.00409420 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00001214 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05739 -0.00001 0.00005 -0.00011 -0.00006 2.05733 R2 2.05402 0.00000 0.00005 -0.00012 -0.00007 2.05395 R3 2.51995 0.00018 -0.00008 0.00029 0.00021 2.52017 R4 2.06050 0.00001 0.00009 -0.00008 0.00001 2.06051 R5 2.84211 0.00014 -0.00011 0.00029 0.00018 2.84230 R6 2.07334 -0.00003 0.00007 -0.00014 -0.00007 2.07327 R7 2.08139 -0.00008 0.00003 -0.00015 -0.00012 2.08127 R8 2.92958 -0.00001 -0.00017 -0.00007 -0.00024 2.92934 R9 2.07304 -0.00006 0.00006 -0.00017 -0.00011 2.07294 R10 2.07916 -0.00005 0.00004 -0.00011 -0.00007 2.07909 R11 2.84317 0.00016 -0.00010 0.00033 0.00023 2.84340 R12 2.06433 -0.00005 0.00006 -0.00019 -0.00013 2.06420 R13 2.52024 0.00024 -0.00007 0.00035 0.00027 2.52051 R14 2.05663 -0.00001 0.00005 -0.00011 -0.00006 2.05657 R15 2.05390 0.00001 0.00005 -0.00010 -0.00005 2.05384 A1 2.03215 -0.00003 0.00004 -0.00009 -0.00005 2.03210 A2 2.12432 0.00005 -0.00004 0.00024 0.00020 2.12452 A3 2.12670 -0.00002 0.00000 -0.00015 -0.00015 2.12655 A4 2.08028 0.00004 0.00002 0.00000 0.00002 2.08030 A5 2.18025 0.00003 -0.00011 0.00030 0.00019 2.18044 A6 2.02257 -0.00007 0.00009 -0.00029 -0.00020 2.02237 A7 1.91373 0.00003 0.00030 -0.00012 0.00019 1.91391 A8 1.91189 0.00001 -0.00010 -0.00033 -0.00043 1.91146 A9 1.98095 -0.00012 -0.00030 0.00017 -0.00014 1.98081 A10 1.85927 -0.00001 0.00011 -0.00016 -0.00005 1.85922 A11 1.90426 0.00007 0.00005 0.00048 0.00053 1.90479 A12 1.88969 0.00003 -0.00004 -0.00006 -0.00010 1.88959 A13 1.90996 0.00003 -0.00002 0.00003 0.00001 1.90997 A14 1.88120 0.00003 -0.00002 0.00031 0.00029 1.88149 A15 1.98059 -0.00007 -0.00025 0.00025 0.00000 1.98058 A16 1.86626 -0.00001 0.00011 -0.00024 -0.00014 1.86612 A17 1.91930 -0.00002 0.00007 -0.00060 -0.00052 1.91877 A18 1.90271 0.00004 0.00014 0.00024 0.00037 1.90309 A19 2.01767 -0.00007 0.00004 -0.00019 -0.00015 2.01752 A20 2.19036 0.00000 -0.00005 0.00010 0.00005 2.19041 A21 2.07514 0.00006 0.00001 0.00010 0.00011 2.07525 A22 2.12230 0.00005 -0.00004 0.00027 0.00023 2.12253 A23 2.12689 -0.00001 0.00001 -0.00012 -0.00011 2.12677 A24 2.03398 -0.00004 0.00003 -0.00015 -0.00011 2.03386 D1 3.13495 0.00000 0.00016 -0.00008 0.00008 3.13503 D2 0.00788 0.00000 0.00016 -0.00061 -0.00046 0.00743 D3 -0.01060 0.00000 -0.00004 0.00013 0.00009 -0.01051 D4 -3.13766 -0.00001 -0.00004 -0.00041 -0.00045 -3.13811 D5 -0.00704 0.00002 -0.00033 0.00382 0.00350 -0.00354 D6 -2.04155 0.00001 -0.00057 0.00427 0.00370 -2.03786 D7 2.12736 0.00005 -0.00025 0.00447 0.00423 2.13158 D8 -3.13453 0.00001 -0.00033 0.00330 0.00297 -3.13156 D9 1.11414 0.00000 -0.00057 0.00375 0.00317 1.11731 D10 -1.00014 0.00004 -0.00025 0.00395 0.00370 -0.99643 D11 -0.98867 -0.00001 -0.00205 -0.00301 -0.00506 -0.99373 D12 -3.01221 -0.00003 -0.00215 -0.00291 -0.00506 -3.01727 D13 1.16216 -0.00006 -0.00215 -0.00359 -0.00574 1.15642 D14 1.15096 0.00000 -0.00183 -0.00269 -0.00452 1.14644 D15 -0.87258 -0.00003 -0.00193 -0.00259 -0.00453 -0.87710 D16 -2.98139 -0.00005 -0.00193 -0.00327 -0.00520 -2.98659 D17 -3.11535 0.00004 -0.00170 -0.00266 -0.00436 -3.11971 D18 1.14429 0.00002 -0.00180 -0.00256 -0.00436 1.13993 D19 -0.96452 -0.00001 -0.00180 -0.00323 -0.00503 -0.96955 D20 1.05508 0.00000 0.00073 -0.00394 -0.00320 1.05188 D21 -2.08058 -0.00001 0.00075 -0.00452 -0.00376 -2.08434 D22 -3.08240 -0.00003 0.00058 -0.00416 -0.00358 -3.08598 D23 0.06512 -0.00004 0.00060 -0.00474 -0.00415 0.06098 D24 -1.04157 -0.00002 0.00083 -0.00466 -0.00383 -1.04540 D25 2.10595 -0.00003 0.00085 -0.00524 -0.00439 2.10156 D26 -0.00419 0.00002 -0.00010 0.00088 0.00078 -0.00342 D27 -3.13963 0.00002 0.00013 0.00065 0.00077 -3.13886 D28 -3.13968 0.00001 -0.00008 0.00028 0.00020 -3.13948 D29 0.00807 0.00001 0.00015 0.00005 0.00020 0.00826 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.012780 0.001800 NO RMS Displacement 0.004094 0.001200 NO Predicted change in Energy=-1.134604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590720 -0.676124 0.166617 2 1 0 -3.189863 0.076454 0.676425 3 1 0 -3.029984 -1.666454 0.079146 4 6 0 -1.384284 -0.395386 -0.327575 5 1 0 -0.817063 -1.182517 -0.825177 6 6 0 -0.709570 0.946164 -0.242356 7 1 0 -1.361858 1.654652 0.283241 8 1 0 -0.562347 1.349117 -1.256729 9 6 0 0.667918 0.901093 0.467176 10 1 0 0.546685 0.480980 1.473212 11 1 0 1.015702 1.937317 0.592655 12 6 0 1.708087 0.122769 -0.291952 13 1 0 1.942182 0.497630 -1.290880 14 6 0 2.340903 -0.963512 0.153641 15 1 0 2.140487 -1.375810 1.140666 16 1 0 3.086324 -1.479478 -0.445827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088692 0.000000 3 H 1.086902 1.849332 0.000000 4 C 1.333615 2.119143 2.118812 0.000000 5 H 2.094265 3.077336 2.439061 1.090377 0.000000 6 C 2.517499 2.784314 3.509053 1.504080 2.209641 7 H 2.637465 2.446816 3.722102 2.139219 3.094337 8 H 3.200283 3.501514 4.119158 2.140607 2.580753 9 C 3.632722 3.950480 4.518556 2.554216 2.866491 10 H 3.590180 3.841914 4.398575 2.781995 3.147955 11 H 4.474132 4.599631 5.442282 3.471060 3.886211 12 C 4.396391 4.992976 5.078223 3.135683 2.892141 13 H 4.903998 5.512310 5.593091 3.576424 3.263924 14 C 4.940006 5.651921 5.417205 3.798862 3.313426 15 H 4.880846 5.544117 5.286311 3.942204 3.556544 16 H 5.766219 6.562842 6.141643 4.601692 3.933003 6 7 8 9 10 6 C 0.000000 7 H 1.097127 0.000000 8 H 1.101362 1.761840 0.000000 9 C 1.550142 2.172942 2.164746 0.000000 10 H 2.176637 2.536942 3.071839 1.096951 0.000000 11 H 2.157821 2.414214 2.501287 1.100208 1.765297 12 C 2.554507 3.478804 2.754922 1.504665 2.143123 13 H 2.886585 3.838390 2.645536 2.208459 3.096433 14 C 3.620644 4.536741 3.970675 2.524665 2.654627 15 H 3.927740 4.710128 4.525267 2.793982 2.469507 16 H 4.509318 5.490048 4.687356 3.514168 3.738432 11 12 13 14 15 11 H 0.000000 12 C 2.134130 0.000000 13 H 2.545343 1.092327 0.000000 14 C 3.219270 1.333797 2.092978 0.000000 15 H 3.541507 2.117806 3.075958 1.088290 0.000000 16 H 4.128003 2.119058 2.435596 1.086846 1.849950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.586252 -0.683464 0.184801 2 1 0 -3.185571 0.069246 0.694209 3 1 0 -3.022021 -1.675957 0.104677 4 6 0 -1.383712 -0.400381 -0.317483 5 1 0 -0.816109 -1.187709 -0.814336 6 6 0 -0.713922 0.944252 -0.242659 7 1 0 -1.366120 1.652739 0.283052 8 1 0 -0.573947 1.342744 -1.259817 9 6 0 0.667651 0.908194 0.459406 10 1 0 0.553688 0.492605 1.468167 11 1 0 1.011967 1.946405 0.577820 12 6 0 1.706705 0.130256 -0.301643 13 1 0 1.933749 0.501079 -1.303701 14 6 0 2.346335 -0.951268 0.145787 15 1 0 2.153054 -1.359452 1.135940 16 1 0 3.090482 -1.467232 -0.455264 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1058424 1.8564014 1.6104153 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6861754063 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_631g_forMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000527 -0.000189 -0.000145 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611325466 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014862 0.000053793 -0.000008990 2 1 -0.000017714 -0.000007168 0.000013474 3 1 -0.000016209 -0.000022386 -0.000003687 4 6 -0.000034140 -0.000141709 0.000011088 5 1 0.000039039 0.000018348 0.000011854 6 6 0.000051910 0.000175408 -0.000080069 7 1 0.000007544 -0.000027792 0.000013180 8 1 -0.000013305 -0.000024833 0.000015763 9 6 -0.000070678 0.000077014 0.000132155 10 1 -0.000007502 -0.000020621 -0.000020896 11 1 0.000018493 -0.000032658 -0.000008403 12 6 0.000075158 -0.000048564 -0.000127574 13 1 -0.000037330 0.000014480 -0.000001135 14 6 -0.000008592 0.000025267 0.000057806 15 1 0.000004857 -0.000021908 0.000003354 16 1 0.000023332 -0.000016670 -0.000007920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175408 RMS 0.000052428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106769 RMS 0.000026031 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.28D-06 DEPred=-1.13D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.6652D-01 5.8762D-02 Trust test= 1.13D+00 RLast= 1.96D-02 DXMaxT set to 3.37D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00276 0.00373 0.00650 0.01689 0.01706 Eigenvalues --- 0.03123 0.03194 0.03196 0.03211 0.03964 Eigenvalues --- 0.04355 0.05175 0.05401 0.09424 0.09471 Eigenvalues --- 0.12932 0.12993 0.15292 0.15940 0.16000 Eigenvalues --- 0.16000 0.16008 0.16015 0.21585 0.21952 Eigenvalues --- 0.21972 0.22145 0.27581 0.31071 0.31500 Eigenvalues --- 0.34952 0.35190 0.35490 0.35558 0.36355 Eigenvalues --- 0.36642 0.36670 0.36721 0.36797 0.37709 Eigenvalues --- 0.62876 0.67713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.30986501D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46706 -0.38953 -0.12781 0.05029 Iteration 1 RMS(Cart)= 0.00337682 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05733 0.00001 -0.00006 0.00006 0.00000 2.05733 R2 2.05395 0.00003 -0.00006 0.00010 0.00004 2.05399 R3 2.52017 0.00004 0.00018 -0.00011 0.00007 2.52024 R4 2.06051 0.00000 -0.00007 0.00008 0.00001 2.06052 R5 2.84230 0.00011 0.00023 0.00014 0.00037 2.84267 R6 2.07327 -0.00002 -0.00010 0.00003 -0.00007 2.07320 R7 2.08127 -0.00003 -0.00010 0.00002 -0.00008 2.08119 R8 2.92934 0.00001 0.00009 -0.00030 -0.00021 2.92914 R9 2.07294 -0.00001 -0.00011 0.00007 -0.00004 2.07290 R10 2.07909 -0.00003 -0.00008 -0.00001 -0.00009 2.07900 R11 2.84340 0.00010 0.00025 0.00012 0.00037 2.84377 R12 2.06420 0.00000 -0.00011 0.00007 -0.00004 2.06416 R13 2.52051 0.00004 0.00021 -0.00012 0.00008 2.52059 R14 2.05657 0.00001 -0.00006 0.00006 0.00000 2.05657 R15 2.05384 0.00003 -0.00005 0.00010 0.00005 2.05389 A1 2.03210 -0.00002 -0.00008 0.00000 -0.00008 2.03202 A2 2.12452 0.00002 0.00014 0.00007 0.00021 2.12474 A3 2.12655 -0.00001 -0.00006 -0.00007 -0.00013 2.12642 A4 2.08030 0.00004 0.00005 0.00017 0.00022 2.08052 A5 2.18044 0.00000 0.00016 -0.00009 0.00007 2.18051 A6 2.02237 -0.00004 -0.00021 -0.00008 -0.00029 2.02208 A7 1.91391 0.00000 -0.00017 0.00014 -0.00003 1.91388 A8 1.91146 0.00001 -0.00011 -0.00008 -0.00019 1.91127 A9 1.98081 -0.00004 0.00010 -0.00037 -0.00027 1.98055 A10 1.85922 0.00000 -0.00005 0.00022 0.00017 1.85939 A11 1.90479 0.00002 0.00023 -0.00001 0.00022 1.90501 A12 1.88959 0.00002 -0.00001 0.00013 0.00012 1.88971 A13 1.90997 0.00001 0.00000 0.00020 0.00020 1.91018 A14 1.88149 0.00002 0.00018 -0.00001 0.00018 1.88166 A15 1.98058 -0.00004 0.00014 -0.00034 -0.00020 1.98038 A16 1.86612 0.00000 -0.00009 0.00022 0.00013 1.86625 A17 1.91877 0.00001 -0.00030 0.00023 -0.00006 1.91871 A18 1.90309 -0.00001 0.00006 -0.00027 -0.00022 1.90287 A19 2.01752 -0.00003 -0.00016 0.00001 -0.00015 2.01737 A20 2.19041 -0.00002 0.00006 -0.00018 -0.00013 2.19028 A21 2.07525 0.00005 0.00010 0.00017 0.00027 2.07552 A22 2.12253 0.00002 0.00015 0.00005 0.00020 2.12273 A23 2.12677 0.00000 -0.00004 -0.00004 -0.00008 2.12670 A24 2.03386 -0.00002 -0.00011 -0.00001 -0.00012 2.03375 D1 3.13503 0.00000 -0.00007 -0.00007 -0.00014 3.13489 D2 0.00743 -0.00001 -0.00029 -0.00032 -0.00061 0.00682 D3 -0.01051 0.00000 0.00010 -0.00016 -0.00006 -0.01057 D4 -3.13811 0.00000 -0.00012 -0.00041 -0.00054 -3.13864 D5 -0.00354 0.00002 0.00179 0.00264 0.00442 0.00088 D6 -2.03786 0.00001 0.00201 0.00233 0.00434 -2.03352 D7 2.13158 0.00001 0.00203 0.00247 0.00449 2.13608 D8 -3.13156 0.00002 0.00157 0.00239 0.00396 -3.12760 D9 1.11731 0.00001 0.00179 0.00209 0.00388 1.12119 D10 -0.99643 0.00001 0.00181 0.00222 0.00403 -0.99240 D11 -0.99373 0.00001 -0.00059 0.00126 0.00067 -0.99307 D12 -3.01727 -0.00001 -0.00059 0.00090 0.00031 -3.01696 D13 1.15642 0.00001 -0.00088 0.00147 0.00059 1.15702 D14 1.14644 0.00000 -0.00057 0.00117 0.00060 1.14704 D15 -0.87710 -0.00002 -0.00057 0.00082 0.00025 -0.87685 D16 -2.98659 0.00000 -0.00086 0.00139 0.00053 -2.98606 D17 -3.11971 0.00002 -0.00051 0.00151 0.00099 -3.11872 D18 1.13993 0.00000 -0.00051 0.00115 0.00064 1.14057 D19 -0.96955 0.00002 -0.00080 0.00172 0.00092 -0.96864 D20 1.05188 -0.00001 -0.00188 -0.00222 -0.00410 1.04778 D21 -2.08434 -0.00002 -0.00214 -0.00259 -0.00473 -2.08908 D22 -3.08598 -0.00001 -0.00200 -0.00203 -0.00403 -3.09001 D23 0.06098 -0.00002 -0.00226 -0.00240 -0.00466 0.05632 D24 -1.04540 -0.00001 -0.00224 -0.00179 -0.00404 -1.04944 D25 2.10156 -0.00001 -0.00250 -0.00217 -0.00467 2.09689 D26 -0.00342 0.00001 0.00040 0.00043 0.00083 -0.00258 D27 -3.13886 0.00001 0.00021 0.00051 0.00072 -3.13814 D28 -3.13948 0.00000 0.00014 0.00004 0.00018 -3.13930 D29 0.00826 0.00000 -0.00005 0.00012 0.00007 0.00833 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.012194 0.001800 NO RMS Displacement 0.003377 0.001200 NO Predicted change in Energy=-4.212217D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.593242 -0.674797 0.164650 2 1 0 -3.193663 0.078741 0.671531 3 1 0 -3.032823 -1.664997 0.077033 4 6 0 -1.384947 -0.395599 -0.325962 5 1 0 -0.816448 -1.183689 -0.820590 6 6 0 -0.709652 0.945894 -0.240994 7 1 0 -1.361414 1.654510 0.285011 8 1 0 -0.562873 1.348659 -1.255459 9 6 0 0.668119 0.899884 0.467688 10 1 0 0.547554 0.479002 1.473462 11 1 0 1.016555 1.935788 0.593581 12 6 0 1.707565 0.121674 -0.292927 13 1 0 1.938078 0.495021 -1.293231 14 6 0 2.343900 -0.962271 0.153473 15 1 0 2.146940 -1.373046 1.141827 16 1 0 3.088950 -1.477879 -0.446811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088693 0.000000 3 H 1.086924 1.849303 0.000000 4 C 1.333653 2.119303 2.118790 0.000000 5 H 2.094437 3.077549 2.439201 1.090382 0.000000 6 C 2.517757 2.784774 3.509275 1.504276 2.209629 7 H 2.637718 2.447362 3.722363 2.139343 3.094303 8 H 3.198982 3.499577 4.118046 2.140609 2.581897 9 C 3.634271 3.953376 4.519756 2.554063 2.864416 10 H 3.592888 3.847078 4.400664 2.781621 3.144474 11 H 4.475463 4.602242 5.443338 3.471042 3.884703 12 C 4.397805 4.995404 5.079403 3.135649 2.890163 13 H 4.901709 5.510748 5.590452 3.573697 3.260195 14 C 4.945518 5.658330 5.422990 3.802010 3.314458 15 H 4.889965 5.554359 5.296127 3.947662 3.559299 16 H 5.771147 6.568484 6.146993 4.604529 3.934259 6 7 8 9 10 6 C 0.000000 7 H 1.097092 0.000000 8 H 1.101319 1.761891 0.000000 9 C 1.550032 2.172978 2.164711 0.000000 10 H 2.176675 2.537400 3.071866 1.096931 0.000000 11 H 2.157822 2.414347 2.501652 1.100160 1.765326 12 C 2.554403 3.478827 2.754423 1.504858 2.143231 13 H 2.884608 3.836914 2.642892 2.208517 3.096514 14 C 3.622276 4.538083 3.971752 2.524796 2.654524 15 H 3.930623 4.712619 4.527443 2.794206 2.469433 16 H 4.510700 5.491190 4.688180 3.514327 3.738385 11 12 13 14 15 11 H 0.000000 12 C 2.134104 0.000000 13 H 2.546581 1.092306 0.000000 14 C 3.217807 1.333841 2.093166 0.000000 15 H 3.539312 2.117960 3.076167 1.088289 0.000000 16 H 4.126785 2.119074 2.435829 1.086873 1.849904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.588475 -0.682778 0.183961 2 1 0 -3.189242 0.071194 0.689786 3 1 0 -3.024255 -1.675365 0.104779 4 6 0 -1.384230 -0.401331 -0.315250 5 1 0 -0.815164 -1.189917 -0.808433 6 6 0 -0.714278 0.943537 -0.242168 7 1 0 -1.366082 1.652481 0.283343 8 1 0 -0.575057 1.340848 -1.259844 9 6 0 0.667715 0.907694 0.458839 10 1 0 0.554737 0.492326 1.467780 11 1 0 1.012375 1.945820 0.576546 12 6 0 1.706150 0.129418 -0.303090 13 1 0 1.929311 0.497757 -1.306912 14 6 0 2.349722 -0.949089 0.146097 15 1 0 2.160207 -1.354782 1.137999 16 1 0 3.093549 -1.465075 -0.455379 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1190529 1.8538190 1.6089132 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6631160918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_631g_forMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000396 -0.000095 -0.000136 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611326003 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035425 0.000018945 -0.000021933 2 1 -0.000003797 0.000003392 0.000003887 3 1 -0.000010455 -0.000013228 0.000003925 4 6 -0.000053130 -0.000035931 0.000016943 5 1 0.000014791 0.000006323 0.000004563 6 6 0.000002027 0.000028153 -0.000023735 7 1 -0.000007112 -0.000006222 0.000003193 8 1 -0.000001713 0.000001594 -0.000003269 9 6 -0.000011031 0.000002223 0.000028925 10 1 -0.000002380 -0.000005269 -0.000003966 11 1 0.000019505 0.000003474 0.000000812 12 6 0.000037853 -0.000039065 0.000009487 13 1 -0.000009919 0.000011229 -0.000006946 14 6 -0.000015853 0.000040206 -0.000014393 15 1 -0.000002751 -0.000002675 0.000006079 16 1 0.000008540 -0.000013150 -0.000003573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053130 RMS 0.000018088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028640 RMS 0.000009845 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.37D-07 DEPred=-4.21D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.51D-02 DXMaxT set to 3.37D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00247 0.00336 0.00650 0.01699 0.01711 Eigenvalues --- 0.03139 0.03194 0.03196 0.03211 0.03971 Eigenvalues --- 0.04348 0.05023 0.05401 0.09380 0.09473 Eigenvalues --- 0.12818 0.13006 0.14788 0.15997 0.16000 Eigenvalues --- 0.16004 0.16008 0.16134 0.21374 0.21971 Eigenvalues --- 0.21994 0.22150 0.27923 0.30572 0.31478 Eigenvalues --- 0.35086 0.35211 0.35507 0.35584 0.36382 Eigenvalues --- 0.36642 0.36670 0.36720 0.36798 0.38268 Eigenvalues --- 0.62874 0.69236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.68605511D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28907 -0.35724 0.06637 -0.00437 0.00617 Iteration 1 RMS(Cart)= 0.00104543 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05733 0.00001 0.00001 0.00001 0.00001 2.05735 R2 2.05399 0.00002 0.00002 0.00002 0.00005 2.05403 R3 2.52024 -0.00003 0.00002 -0.00007 -0.00005 2.52019 R4 2.06052 0.00000 0.00000 0.00001 0.00001 2.06053 R5 2.84267 0.00003 0.00013 -0.00001 0.00013 2.84280 R6 2.07320 0.00000 -0.00002 0.00002 0.00000 2.07320 R7 2.08119 0.00000 -0.00003 0.00003 0.00000 2.08119 R8 2.92914 0.00003 0.00000 0.00007 0.00007 2.92921 R9 2.07290 0.00000 -0.00002 0.00000 -0.00002 2.07288 R10 2.07900 0.00001 -0.00003 0.00006 0.00002 2.07902 R11 2.84377 0.00002 0.00013 -0.00003 0.00010 2.84387 R12 2.06416 0.00001 -0.00001 0.00002 0.00001 2.06417 R13 2.52059 -0.00003 0.00002 -0.00007 -0.00005 2.52055 R14 2.05657 0.00001 0.00001 0.00001 0.00002 2.05658 R15 2.05389 0.00001 0.00002 0.00002 0.00004 2.05393 A1 2.03202 -0.00001 -0.00004 0.00000 -0.00004 2.03198 A2 2.12474 0.00000 0.00006 -0.00006 0.00000 2.12474 A3 2.12642 0.00001 -0.00002 0.00006 0.00004 2.12647 A4 2.08052 0.00002 0.00010 0.00004 0.00013 2.08065 A5 2.18051 0.00000 0.00001 -0.00001 0.00000 2.18051 A6 2.02208 -0.00001 -0.00010 -0.00003 -0.00013 2.02195 A7 1.91388 -0.00001 -0.00004 -0.00005 -0.00010 1.91379 A8 1.91127 0.00001 -0.00001 0.00003 0.00001 1.91129 A9 1.98055 -0.00001 -0.00010 -0.00003 -0.00013 1.98042 A10 1.85939 0.00000 0.00008 -0.00003 0.00005 1.85944 A11 1.90501 0.00001 0.00004 0.00010 0.00014 1.90514 A12 1.88971 0.00000 0.00005 -0.00001 0.00004 1.88975 A13 1.91018 0.00000 0.00005 -0.00002 0.00003 1.91021 A14 1.88166 0.00002 0.00005 0.00013 0.00018 1.88184 A15 1.98038 -0.00001 -0.00008 -0.00001 -0.00009 1.98029 A16 1.86625 0.00000 0.00008 -0.00002 0.00005 1.86630 A17 1.91871 0.00001 0.00002 -0.00002 0.00000 1.91870 A18 1.90287 -0.00001 -0.00010 -0.00006 -0.00016 1.90271 A19 2.01737 -0.00002 -0.00007 -0.00007 -0.00014 2.01724 A20 2.19028 0.00000 -0.00004 0.00005 0.00001 2.19029 A21 2.07552 0.00001 0.00011 0.00002 0.00012 2.07565 A22 2.12273 -0.00001 0.00005 -0.00008 -0.00002 2.12271 A23 2.12670 0.00001 -0.00001 0.00008 0.00007 2.12676 A24 2.03375 0.00000 -0.00004 0.00000 -0.00004 2.03370 D1 3.13489 0.00000 -0.00004 -0.00008 -0.00012 3.13477 D2 0.00682 0.00000 -0.00013 0.00010 -0.00002 0.00680 D3 -0.01057 0.00000 -0.00001 0.00002 0.00002 -0.01055 D4 -3.13864 0.00000 -0.00009 0.00021 0.00012 -3.13852 D5 0.00088 0.00000 0.00100 0.00031 0.00130 0.00218 D6 -2.03352 0.00000 0.00093 0.00036 0.00129 -2.03223 D7 2.13608 0.00000 0.00094 0.00038 0.00132 2.13740 D8 -3.12760 0.00000 0.00091 0.00049 0.00140 -3.12620 D9 1.12119 0.00001 0.00085 0.00054 0.00139 1.12257 D10 -0.99240 0.00001 0.00086 0.00056 0.00142 -0.99098 D11 -0.99307 0.00001 0.00071 0.00003 0.00075 -0.99232 D12 -3.01696 0.00000 0.00057 0.00000 0.00057 -3.01639 D13 1.15702 0.00001 0.00071 -0.00001 0.00070 1.15772 D14 1.14704 0.00000 0.00062 0.00002 0.00064 1.14768 D15 -0.87685 -0.00001 0.00048 -0.00002 0.00046 -0.87639 D16 -2.98606 0.00000 0.00062 -0.00003 0.00059 -2.98547 D17 -3.11872 0.00001 0.00076 0.00003 0.00079 -3.11793 D18 1.14057 0.00000 0.00062 -0.00001 0.00061 1.14118 D19 -0.96864 0.00001 0.00076 -0.00002 0.00075 -0.96789 D20 1.04778 0.00000 -0.00089 -0.00004 -0.00093 1.04685 D21 -2.08908 0.00000 -0.00102 0.00010 -0.00093 -2.09000 D22 -3.09001 0.00000 -0.00087 -0.00008 -0.00095 -3.09096 D23 0.05632 0.00000 -0.00101 0.00006 -0.00095 0.05537 D24 -1.04944 -0.00001 -0.00083 -0.00016 -0.00099 -1.05042 D25 2.09689 0.00000 -0.00096 -0.00002 -0.00098 2.09591 D26 -0.00258 0.00000 0.00017 -0.00007 0.00010 -0.00248 D27 -3.13814 0.00000 0.00012 -0.00014 -0.00002 -3.13816 D28 -3.13930 0.00000 0.00003 0.00008 0.00011 -3.13919 D29 0.00833 0.00000 -0.00002 0.00000 -0.00002 0.00832 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003827 0.001800 NO RMS Displacement 0.001045 0.001200 YES Predicted change in Energy=-4.456826D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594043 -0.674318 0.164130 2 1 0 -3.194884 0.079784 0.669688 3 1 0 -3.033729 -1.664540 0.076988 4 6 0 -1.385153 -0.395801 -0.325334 5 1 0 -0.816101 -1.184371 -0.818565 6 6 0 -0.709653 0.945689 -0.240757 7 1 0 -1.361385 1.654462 0.285068 8 1 0 -0.562822 1.348150 -1.255333 9 6 0 0.668149 0.899502 0.467938 10 1 0 0.547652 0.478167 1.473520 11 1 0 1.016731 1.935322 0.594218 12 6 0 1.707617 0.121630 -0.293105 13 1 0 1.937298 0.494993 -1.293601 14 6 0 2.344740 -0.961879 0.153154 15 1 0 2.148446 -1.372596 1.141674 16 1 0 3.089736 -1.477298 -0.447400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088700 0.000000 3 H 1.086948 1.849305 0.000000 4 C 1.333628 2.119286 2.118812 0.000000 5 H 2.094498 3.077595 2.439355 1.090385 0.000000 6 C 2.517794 2.784794 3.509357 1.504343 2.209603 7 H 2.637667 2.447296 3.722338 2.139329 3.094238 8 H 3.198611 3.498887 4.117859 2.140675 2.582359 9 C 3.634709 3.954196 4.520073 2.554044 2.863671 10 H 3.593463 3.848562 4.400885 2.781264 3.142850 11 H 4.475811 4.602870 5.443598 3.471132 3.884290 12 C 4.398508 4.996322 5.080131 3.135921 2.889792 13 H 4.901564 5.510553 5.590457 3.573477 3.259928 14 C 4.947160 5.660327 5.424709 3.802828 3.314311 15 H 4.892279 5.557280 5.298465 3.948742 3.559003 16 H 5.772702 6.570299 6.148729 4.605341 3.934352 6 7 8 9 10 6 C 0.000000 7 H 1.097090 0.000000 8 H 1.101317 1.761922 0.000000 9 C 1.550071 2.173112 2.164772 0.000000 10 H 2.176726 2.537816 3.071915 1.096922 0.000000 11 H 2.157998 2.414517 2.502119 1.100172 1.765363 12 C 2.554409 3.478883 2.754111 1.504913 2.143269 13 H 2.884087 3.836388 2.641958 2.208480 3.096508 14 C 3.622609 4.538503 3.971648 2.524834 2.654548 15 H 3.931194 4.713361 4.527590 2.794213 2.469411 16 H 4.510977 5.491530 4.687972 3.514413 3.738445 11 12 13 14 15 11 H 0.000000 12 C 2.134044 0.000000 13 H 2.546734 1.092313 0.000000 14 C 3.217440 1.333816 2.093224 0.000000 15 H 3.538758 2.117931 3.076205 1.088297 0.000000 16 H 4.126535 2.119111 2.436001 1.086895 1.849904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.589236 -0.682400 0.183603 2 1 0 -3.190473 0.072222 0.687913 3 1 0 -3.025067 -1.675049 0.105149 4 6 0 -1.384401 -0.401687 -0.314529 5 1 0 -0.814729 -1.190837 -0.806115 6 6 0 -0.714317 0.943230 -0.242180 7 1 0 -1.366130 1.652429 0.282971 8 1 0 -0.575064 1.339986 -1.260066 9 6 0 0.667710 0.907460 0.458850 10 1 0 0.554821 0.491890 1.467709 11 1 0 1.012462 1.945555 0.576682 12 6 0 1.706204 0.129383 -0.303311 13 1 0 1.928513 0.497491 -1.307413 14 6 0 2.350618 -0.948538 0.146002 15 1 0 2.161790 -1.353928 1.138168 16 1 0 3.094415 -1.464450 -0.455613 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1234862 1.8530144 1.6084351 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6559155288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 110 RedAO= T EigKep= 4.12D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Intro\gauche3_631g_forMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 -0.000010 -0.000025 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.611326049 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006996 -0.000002471 -0.000003719 2 1 -0.000000992 0.000001743 0.000000209 3 1 -0.000002698 0.000001238 -0.000001074 4 6 -0.000001793 -0.000000937 0.000008322 5 1 0.000001975 0.000000185 -0.000000825 6 6 0.000000869 -0.000005420 -0.000002442 7 1 0.000000866 0.000002007 0.000001136 8 1 0.000000783 0.000004928 -0.000001714 9 6 -0.000000751 -0.000005740 -0.000004514 10 1 -0.000001439 0.000001103 0.000003613 11 1 -0.000000810 0.000002237 0.000000658 12 6 -0.000002904 -0.000006766 0.000008868 13 1 0.000001541 0.000004341 -0.000002262 14 6 -0.000001576 0.000003471 -0.000011421 15 1 -0.000000489 0.000000310 0.000002986 16 1 0.000000422 -0.000000229 0.000002180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011421 RMS 0.000003610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005803 RMS 0.000002289 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.51D-08 DEPred=-4.46D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 4.55D-03 DXMaxT set to 3.37D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00243 0.00312 0.00638 0.01700 0.01725 Eigenvalues --- 0.03131 0.03195 0.03203 0.03243 0.03976 Eigenvalues --- 0.04283 0.05082 0.05397 0.09452 0.09551 Eigenvalues --- 0.12507 0.13009 0.14592 0.15999 0.16000 Eigenvalues --- 0.16006 0.16009 0.16084 0.21274 0.21974 Eigenvalues --- 0.22001 0.22152 0.28201 0.31379 0.31474 Eigenvalues --- 0.35089 0.35210 0.35516 0.35627 0.36402 Eigenvalues --- 0.36641 0.36663 0.36781 0.36797 0.37887 Eigenvalues --- 0.62871 0.69019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.84661594D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99605 0.03305 -0.05468 0.02297 0.00260 Iteration 1 RMS(Cart)= 0.00016180 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05735 0.00000 0.00000 0.00000 0.00001 2.05735 R2 2.05403 0.00000 0.00000 0.00000 0.00000 2.05404 R3 2.52019 0.00000 0.00000 0.00000 -0.00001 2.52018 R4 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R5 2.84280 0.00000 0.00001 -0.00001 0.00000 2.84280 R6 2.07320 0.00000 0.00000 0.00000 0.00000 2.07320 R7 2.08119 0.00000 0.00000 0.00001 0.00001 2.08120 R8 2.92921 -0.00001 0.00000 -0.00002 -0.00001 2.92920 R9 2.07288 0.00000 0.00000 0.00000 0.00001 2.07289 R10 2.07902 0.00000 0.00000 0.00001 0.00001 2.07903 R11 2.84387 0.00000 0.00001 -0.00001 0.00000 2.84387 R12 2.06417 0.00000 0.00000 0.00001 0.00001 2.06418 R13 2.52055 -0.00001 0.00000 -0.00001 -0.00001 2.52054 R14 2.05658 0.00000 0.00000 0.00000 0.00001 2.05659 R15 2.05393 0.00000 0.00000 -0.00001 0.00000 2.05393 A1 2.03198 0.00000 0.00000 -0.00001 -0.00001 2.03197 A2 2.12474 0.00000 0.00000 -0.00002 -0.00001 2.12472 A3 2.12647 0.00000 0.00000 0.00002 0.00002 2.12649 A4 2.08065 0.00000 0.00001 0.00001 0.00002 2.08067 A5 2.18051 0.00000 -0.00001 0.00000 -0.00001 2.18050 A6 2.02195 0.00000 -0.00001 -0.00001 -0.00001 2.02193 A7 1.91379 0.00000 0.00000 0.00001 0.00000 1.91379 A8 1.91129 0.00000 0.00001 0.00003 0.00004 1.91133 A9 1.98042 -0.00001 -0.00002 -0.00002 -0.00003 1.98039 A10 1.85944 0.00000 0.00001 -0.00002 -0.00001 1.85943 A11 1.90514 0.00000 -0.00001 0.00000 0.00000 1.90514 A12 1.88975 0.00000 0.00001 -0.00001 0.00000 1.88975 A13 1.91021 0.00000 0.00000 0.00000 0.00000 1.91021 A14 1.88184 0.00000 0.00000 0.00000 0.00000 1.88184 A15 1.98029 0.00000 -0.00001 -0.00001 -0.00002 1.98027 A16 1.86630 0.00000 0.00001 -0.00002 0.00000 1.86629 A17 1.91870 0.00000 0.00001 0.00002 0.00003 1.91874 A18 1.90271 0.00000 -0.00001 0.00001 0.00000 1.90271 A19 2.01724 0.00000 -0.00001 -0.00002 -0.00003 2.01721 A20 2.19029 0.00000 -0.00001 0.00002 0.00002 2.19031 A21 2.07565 0.00000 0.00001 0.00000 0.00001 2.07566 A22 2.12271 0.00000 0.00000 -0.00002 -0.00002 2.12269 A23 2.12676 0.00000 0.00000 0.00002 0.00003 2.12679 A24 2.03370 0.00000 0.00000 0.00000 -0.00001 2.03369 D1 3.13477 0.00000 0.00000 0.00004 0.00004 3.13481 D2 0.00680 0.00000 0.00000 -0.00002 -0.00002 0.00678 D3 -0.01055 0.00000 0.00000 -0.00001 -0.00001 -0.01056 D4 -3.13852 0.00000 0.00000 -0.00007 -0.00007 -3.13859 D5 0.00218 0.00000 0.00002 0.00019 0.00021 0.00239 D6 -2.03223 0.00000 0.00000 0.00019 0.00019 -2.03204 D7 2.13740 0.00000 0.00000 0.00018 0.00018 2.13758 D8 -3.12620 0.00000 0.00002 0.00013 0.00015 -3.12605 D9 1.12257 0.00000 0.00000 0.00013 0.00013 1.12271 D10 -0.99098 0.00000 0.00000 0.00012 0.00013 -0.99086 D11 -0.99232 0.00000 0.00014 0.00001 0.00015 -0.99217 D12 -3.01639 0.00000 0.00012 0.00003 0.00015 -3.01624 D13 1.15772 0.00000 0.00015 0.00003 0.00017 1.15789 D14 1.14768 0.00000 0.00012 0.00001 0.00013 1.14780 D15 -0.87639 0.00000 0.00010 0.00003 0.00013 -0.87626 D16 -2.98547 0.00000 0.00013 0.00002 0.00015 -2.98532 D17 -3.11793 0.00000 0.00013 -0.00002 0.00011 -3.11782 D18 1.14118 0.00000 0.00012 0.00000 0.00012 1.14130 D19 -0.96789 0.00000 0.00014 0.00000 0.00014 -0.96775 D20 1.04685 0.00000 0.00000 0.00010 0.00010 1.04695 D21 -2.09000 0.00000 -0.00001 0.00007 0.00006 -2.08994 D22 -3.09096 0.00000 0.00000 0.00011 0.00011 -3.09086 D23 0.05537 0.00000 0.00000 0.00007 0.00007 0.05544 D24 -1.05042 0.00000 0.00002 0.00010 0.00012 -1.05031 D25 2.09591 0.00000 0.00001 0.00007 0.00008 2.09599 D26 -0.00248 0.00000 0.00000 -0.00001 -0.00001 -0.00249 D27 -3.13816 0.00000 0.00000 0.00005 0.00004 -3.13812 D28 -3.13919 0.00000 0.00000 -0.00005 -0.00005 -3.13924 D29 0.00832 0.00000 0.00000 0.00001 0.00000 0.00832 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000666 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-1.919324D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0887 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3336 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0904 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5043 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0971 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1013 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5501 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0969 -DE/DX = 0.0 ! ! R10 R(9,11) 1.1002 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5049 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0923 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3338 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4237 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7385 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8375 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.2126 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9341 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.849 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.6519 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.5086 -DE/DX = 0.0 ! ! A9 A(4,6,9) 113.4697 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.5382 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.1566 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.2748 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4469 -DE/DX = 0.0 ! ! A14 A(6,9,11) 107.8216 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.4622 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.931 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9336 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0172 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5791 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.4946 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9257 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6221 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8547 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5225 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6089 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.3894 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6046 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.8242 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.1252 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -116.4382 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 122.4639 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.1179 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.3187 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.7792 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -56.8557 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -172.8265 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 66.3325 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 65.7571 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -50.2137 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -171.0547 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -178.6442 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 65.385 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -55.456 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 59.9802 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -119.7482 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -177.0992 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 3.1723 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -60.1849 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 120.0867 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.1423 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.8034 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8624 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.4764 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.594043 -0.674318 0.164130 2 1 0 -3.194884 0.079784 0.669688 3 1 0 -3.033729 -1.664540 0.076988 4 6 0 -1.385153 -0.395801 -0.325334 5 1 0 -0.816101 -1.184371 -0.818565 6 6 0 -0.709653 0.945689 -0.240757 7 1 0 -1.361385 1.654462 0.285068 8 1 0 -0.562822 1.348150 -1.255333 9 6 0 0.668149 0.899502 0.467938 10 1 0 0.547652 0.478167 1.473520 11 1 0 1.016731 1.935322 0.594218 12 6 0 1.707617 0.121630 -0.293105 13 1 0 1.937298 0.494993 -1.293601 14 6 0 2.344740 -0.961879 0.153154 15 1 0 2.148446 -1.372596 1.141674 16 1 0 3.089736 -1.477298 -0.447400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088700 0.000000 3 H 1.086948 1.849305 0.000000 4 C 1.333628 2.119286 2.118812 0.000000 5 H 2.094498 3.077595 2.439355 1.090385 0.000000 6 C 2.517794 2.784794 3.509357 1.504343 2.209603 7 H 2.637667 2.447296 3.722338 2.139329 3.094238 8 H 3.198611 3.498887 4.117859 2.140675 2.582359 9 C 3.634709 3.954196 4.520073 2.554044 2.863671 10 H 3.593463 3.848562 4.400885 2.781264 3.142850 11 H 4.475811 4.602870 5.443598 3.471132 3.884290 12 C 4.398508 4.996322 5.080131 3.135921 2.889792 13 H 4.901564 5.510553 5.590457 3.573477 3.259928 14 C 4.947160 5.660327 5.424709 3.802828 3.314311 15 H 4.892279 5.557280 5.298465 3.948742 3.559003 16 H 5.772702 6.570299 6.148729 4.605341 3.934352 6 7 8 9 10 6 C 0.000000 7 H 1.097090 0.000000 8 H 1.101317 1.761922 0.000000 9 C 1.550071 2.173112 2.164772 0.000000 10 H 2.176726 2.537816 3.071915 1.096922 0.000000 11 H 2.157998 2.414517 2.502119 1.100172 1.765363 12 C 2.554409 3.478883 2.754111 1.504913 2.143269 13 H 2.884087 3.836388 2.641958 2.208480 3.096508 14 C 3.622609 4.538503 3.971648 2.524834 2.654548 15 H 3.931194 4.713361 4.527590 2.794213 2.469411 16 H 4.510977 5.491530 4.687972 3.514413 3.738445 11 12 13 14 15 11 H 0.000000 12 C 2.134044 0.000000 13 H 2.546734 1.092313 0.000000 14 C 3.217440 1.333816 2.093224 0.000000 15 H 3.538758 2.117931 3.076205 1.088297 0.000000 16 H 4.126535 2.119111 2.436001 1.086895 1.849904 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -2.589236 -0.682400 0.183603 2 1 0 -3.190473 0.072222 0.687913 3 1 0 -3.025067 -1.675049 0.105149 4 6 0 -1.384401 -0.401687 -0.314529 5 1 0 -0.814729 -1.190837 -0.806115 6 6 0 -0.714317 0.943230 -0.242180 7 1 0 -1.366130 1.652429 0.282971 8 1 0 -0.575064 1.339986 -1.260066 9 6 0 0.667710 0.907460 0.458850 10 1 0 0.554821 0.491890 1.467709 11 1 0 1.012462 1.945555 0.576682 12 6 0 1.706204 0.129383 -0.303311 13 1 0 1.928513 0.497491 -1.307413 14 6 0 2.350618 -0.948538 0.146002 15 1 0 2.161790 -1.353928 1.138168 16 1 0 3.094415 -1.464450 -0.455613 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1234862 1.8530144 1.6084351 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18780 -10.18757 -10.18745 -10.18299 -10.17672 Alpha occ. eigenvalues -- -10.17336 -0.80868 -0.76470 -0.70976 -0.62991 Alpha occ. eigenvalues -- -0.55953 -0.54251 -0.47013 -0.45613 -0.42931 Alpha occ. eigenvalues -- -0.42697 -0.39002 -0.36726 -0.36037 -0.33545 Alpha occ. eigenvalues -- -0.32805 -0.25783 -0.24531 Alpha virt. eigenvalues -- 0.01896 0.02874 0.11464 0.12527 0.13011 Alpha virt. eigenvalues -- 0.13417 0.15062 0.17373 0.18031 0.18913 Alpha virt. eigenvalues -- 0.19368 0.20132 0.23663 0.29427 0.31095 Alpha virt. eigenvalues -- 0.37081 0.37669 0.49247 0.49561 0.52621 Alpha virt. eigenvalues -- 0.53931 0.55691 0.57964 0.61599 0.62886 Alpha virt. eigenvalues -- 0.63968 0.66345 0.67698 0.68847 0.70129 Alpha virt. eigenvalues -- 0.72174 0.76126 0.83443 0.84663 0.85764 Alpha virt. eigenvalues -- 0.86520 0.88733 0.89636 0.92169 0.92668 Alpha virt. eigenvalues -- 0.93622 0.96698 0.97775 1.00067 1.07855 Alpha virt. eigenvalues -- 1.13996 1.15137 1.23595 1.27712 1.38496 Alpha virt. eigenvalues -- 1.42064 1.47722 1.51541 1.57223 1.63060 Alpha virt. eigenvalues -- 1.68438 1.70977 1.80616 1.84157 1.87285 Alpha virt. eigenvalues -- 1.89302 1.94702 1.98370 1.98757 2.05204 Alpha virt. eigenvalues -- 2.09397 2.17586 2.19320 2.23498 2.24568 Alpha virt. eigenvalues -- 2.33389 2.36186 2.43014 2.48742 2.50199 Alpha virt. eigenvalues -- 2.57080 2.61742 2.77959 2.79512 2.87504 Alpha virt. eigenvalues -- 2.89356 4.10898 4.13174 4.18470 4.33295 Alpha virt. eigenvalues -- 4.42167 4.50182 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18780 -10.18757 -10.18745 -10.18299 -10.17672 1 1 C 1S 0.00013 -0.00045 0.00044 0.04488 -0.00002 2 2S -0.00007 0.00000 -0.00019 0.00164 0.00000 3 2PX 0.00005 0.00011 -0.00005 -0.00036 -0.00001 4 2PY -0.00001 0.00006 -0.00006 -0.00010 0.00000 5 2PZ 0.00003 -0.00003 -0.00004 0.00013 0.00000 6 3S 0.00078 0.00082 0.00153 0.00494 -0.00004 7 3PX 0.00036 0.00019 0.00077 0.00197 -0.00002 8 3PY -0.00016 0.00030 -0.00003 0.00121 -0.00020 9 3PZ -0.00045 -0.00001 -0.00025 -0.00050 -0.00006 10 4XX 0.00005 0.00003 0.00000 -0.00072 -0.00001 11 4YY 0.00000 0.00000 -0.00007 -0.00063 -0.00001 12 4ZZ -0.00001 0.00003 -0.00009 -0.00063 0.00000 13 4XY 0.00001 0.00003 -0.00001 0.00001 -0.00001 14 4XZ -0.00007 0.00002 -0.00007 0.00009 0.00000 15 4YZ -0.00001 -0.00003 0.00004 -0.00001 0.00000 16 2 H 1S 0.00000 -0.00002 -0.00004 -0.00017 0.00001 17 2S 0.00019 -0.00012 -0.00002 -0.00028 0.00007 18 3 H 1S -0.00004 0.00001 -0.00005 -0.00005 -0.00001 19 2S -0.00002 -0.00008 0.00008 0.00032 -0.00009 20 4 C 1S 0.00587 -0.01716 0.02157 0.99138 -0.00006 21 2S 0.00005 -0.00054 0.00112 0.04933 0.00001 22 2PX -0.00016 -0.00008 -0.00002 0.00005 0.00002 23 2PY -0.00014 0.00009 -0.00013 0.00016 -0.00003 24 2PZ -0.00006 0.00002 0.00002 0.00009 -0.00003 25 3S 0.00130 -0.00427 0.00165 -0.01535 -0.00002 26 3PX 0.00124 -0.00033 0.00150 0.00093 -0.00011 27 3PY 0.00138 -0.00157 0.00220 -0.00135 0.00049 28 3PZ 0.00011 -0.00037 -0.00012 -0.00102 0.00023 29 4XX -0.00022 0.00019 -0.00031 -0.00904 0.00002 30 4YY -0.00017 0.00046 -0.00038 -0.00929 0.00004 31 4ZZ -0.00024 0.00028 -0.00020 -0.00939 0.00003 32 4XY -0.00005 0.00004 -0.00012 0.00012 0.00001 33 4XZ 0.00007 0.00006 -0.00005 -0.00022 -0.00001 34 4YZ 0.00003 -0.00001 0.00003 0.00001 0.00000 35 5 H 1S -0.00015 -0.00003 -0.00014 -0.00035 -0.00005 36 2S 0.00027 0.00027 0.00061 0.00183 0.00052 37 6 C 1S 0.25368 -0.62014 0.73241 -0.02833 -0.00007 38 2S 0.01251 -0.03153 0.03704 -0.00143 0.00008 39 2PX -0.00003 -0.00014 0.00003 0.00009 0.00000 40 2PY 0.00003 0.00014 -0.00003 0.00021 -0.00001 41 2PZ -0.00003 0.00005 0.00001 -0.00003 0.00000 42 3S -0.00123 0.01216 -0.01685 0.00302 -0.00062 43 3PX 0.00204 0.00013 -0.00120 -0.00195 0.00009 44 3PY 0.00068 -0.00118 0.00092 -0.00130 0.00023 45 3PZ 0.00060 -0.00008 -0.00071 0.00008 -0.00004 46 4XX -0.00253 0.00568 -0.00644 0.00010 0.00002 47 4YY -0.00247 0.00552 -0.00658 -0.00016 0.00000 48 4ZZ -0.00247 0.00550 -0.00648 0.00023 0.00005 49 4XY -0.00003 0.00003 -0.00002 -0.00011 -0.00001 50 4XZ -0.00014 0.00012 0.00003 -0.00006 0.00000 51 4YZ 0.00000 0.00000 0.00003 -0.00004 0.00001 52 7 H 1S -0.00011 0.00000 0.00011 -0.00010 0.00002 53 2S 0.00068 -0.00142 0.00218 -0.00046 0.00002 54 8 H 1S -0.00014 -0.00006 0.00012 -0.00014 0.00000 55 2S 0.00049 -0.00194 0.00207 0.00042 0.00008 56 9 C 1S 0.76649 -0.32529 -0.54115 0.00144 0.00072 57 2S 0.03872 -0.01636 -0.02754 -0.00029 -0.00012 58 2PX -0.00009 -0.00011 -0.00004 0.00013 -0.00002 59 2PY 0.00005 0.00010 0.00006 0.00015 0.00004 60 2PZ -0.00006 0.00009 0.00012 0.00004 -0.00001 61 3S -0.01301 0.00612 0.01542 0.00159 0.00035 62 3PX 0.00048 0.00272 -0.00090 -0.00073 0.00000 63 3PY -0.00025 -0.00123 -0.00095 -0.00080 -0.00011 64 3PZ 0.00101 -0.00018 -0.00126 -0.00070 -0.00013 65 4XX -0.00718 0.00297 0.00453 -0.00008 -0.00001 66 4YY -0.00691 0.00292 0.00470 -0.00014 -0.00002 67 4ZZ -0.00704 0.00285 0.00464 -0.00009 -0.00001 68 4XY 0.00013 0.00004 0.00006 0.00002 -0.00006 69 4XZ 0.00002 0.00021 -0.00001 0.00007 -0.00004 70 4YZ -0.00012 -0.00007 -0.00003 0.00000 0.00001 71 10 H 1S -0.00006 0.00002 -0.00025 -0.00021 -0.00005 72 2S 0.00184 -0.00110 -0.00172 0.00022 0.00000 73 11 H 1S -0.00003 -0.00006 -0.00018 0.00001 0.00001 74 2S 0.00232 -0.00056 -0.00147 0.00050 0.00000 75 12 C 1S 0.57732 0.70324 0.39530 0.00017 -0.04011 76 2S 0.02853 0.03526 0.01959 0.00004 -0.00250 77 2PX 0.00000 -0.00022 -0.00004 0.00004 -0.00020 78 2PY -0.00009 0.00006 -0.00001 0.00000 0.00033 79 2PZ -0.00007 0.00008 0.00012 -0.00002 -0.00017 80 3S -0.00545 -0.01315 -0.00778 -0.00028 0.00498 81 3PX -0.00176 0.00154 0.00119 0.00048 0.00113 82 3PY 0.00212 -0.00033 -0.00030 -0.00018 -0.00176 83 3PZ 0.00008 -0.00164 -0.00164 -0.00004 0.00069 84 4XX -0.00559 -0.00647 -0.00361 -0.00006 0.00017 85 4YY -0.00551 -0.00627 -0.00366 0.00002 0.00013 86 4ZZ -0.00555 -0.00647 -0.00367 -0.00001 0.00017 87 4XY -0.00006 -0.00021 -0.00018 -0.00001 0.00010 88 4XZ 0.00008 -0.00002 -0.00003 0.00002 0.00003 89 4YZ -0.00019 -0.00009 0.00006 0.00004 0.00005 90 13 H 1S -0.00032 -0.00015 -0.00012 0.00003 -0.00004 91 2S 0.00116 0.00141 0.00026 -0.00005 -0.00007 92 14 C 1S 0.02248 0.02827 0.01628 0.00008 0.99192 93 2S 0.00063 0.00102 0.00069 0.00005 0.04927 94 2PX 0.00016 0.00016 -0.00003 -0.00002 -0.00002 95 2PY -0.00022 -0.00022 -0.00009 0.00000 0.00003 96 2PZ 0.00004 0.00009 0.00006 0.00000 -0.00002 97 3S 0.00377 0.00327 0.00156 -0.00033 -0.01344 98 3PX -0.00098 -0.00125 -0.00039 0.00008 0.00056 99 3PY 0.00148 0.00110 0.00059 -0.00016 -0.00092 100 3PZ -0.00049 0.00023 0.00016 0.00009 0.00037 101 4XX -0.00037 -0.00037 -0.00016 0.00002 -0.00955 102 4YY -0.00038 -0.00050 -0.00020 0.00002 -0.00938 103 4ZZ -0.00034 -0.00045 -0.00022 0.00002 -0.00947 104 4XY -0.00002 0.00007 0.00004 0.00001 -0.00028 105 4XZ -0.00002 0.00000 0.00001 0.00001 -0.00004 106 4YZ -0.00002 0.00009 0.00009 0.00001 -0.00016 107 15 H 1S -0.00011 -0.00014 -0.00003 0.00002 -0.00032 108 2S -0.00006 -0.00033 -0.00008 -0.00005 0.00219 109 16 H 1S -0.00008 0.00000 -0.00001 0.00001 -0.00034 110 2S 0.00027 0.00026 0.00004 -0.00002 0.00218 6 7 8 9 10 O O O O O Eigenvalues -- -10.17336 -0.80868 -0.76470 -0.70976 -0.62991 1 1 C 1S 0.99170 -0.05311 -0.10083 -0.10917 0.08994 2 2S 0.04926 0.10111 0.19289 0.21106 -0.17745 3 2PX 0.00002 0.04158 0.06370 0.04202 0.01999 4 2PY 0.00001 0.01543 0.01914 0.00098 0.02741 5 2PZ -0.00002 -0.01498 -0.02563 -0.02085 -0.00452 6 3S -0.01354 0.07385 0.15122 0.17581 -0.15430 7 3PX -0.00106 0.00531 0.00698 0.00030 0.01784 8 3PY -0.00026 0.00378 0.00670 0.00050 0.01180 9 3PZ 0.00044 -0.00085 -0.00208 -0.00055 -0.00578 10 4XX -0.00928 0.00241 0.00306 0.00097 0.00238 11 4YY -0.00946 -0.00067 -0.00061 0.00042 -0.00294 12 4ZZ -0.00965 -0.00405 -0.00736 -0.00769 0.00623 13 4XY 0.00010 0.00222 0.00308 0.00144 0.00062 14 4XZ -0.00024 -0.00373 -0.00687 -0.00644 0.00326 15 4YZ 0.00005 0.00069 0.00184 0.00309 -0.00431 16 2 H 1S -0.00032 0.02533 0.05159 0.06157 -0.06589 17 2S 0.00218 0.00475 0.00920 0.01281 -0.02128 18 3 H 1S -0.00033 0.02216 0.04947 0.06772 -0.08179 19 2S 0.00217 0.00373 0.01083 0.01804 -0.02922 20 4 C 1S -0.04539 -0.08964 -0.11636 -0.06160 -0.02363 21 2S -0.00279 0.17263 0.22718 0.12223 0.04784 22 2PX 0.00039 0.00262 -0.05043 -0.10135 0.10746 23 2PY 0.00006 0.03360 0.00654 -0.06724 0.10198 24 2PZ -0.00017 0.01365 0.02306 0.02477 -0.03558 25 3S 0.00520 0.11108 0.14530 0.08522 0.03617 26 3PX -0.00204 0.00810 0.00346 -0.00934 0.02888 27 3PY -0.00057 0.00064 -0.00980 -0.01878 0.02361 28 3PZ 0.00082 -0.00304 -0.00443 -0.00207 -0.01203 29 4XX 0.00015 0.00064 0.00036 0.00311 -0.00644 30 4YY 0.00018 0.00256 -0.00084 -0.00744 0.00932 31 4ZZ 0.00026 -0.00710 -0.00838 -0.00337 -0.00267 32 4XY -0.00005 0.00411 0.00201 -0.00263 0.00180 33 4XZ 0.00007 -0.00368 -0.00643 -0.00598 0.00187 34 4YZ -0.00002 0.00237 0.00240 0.00013 0.00169 35 5 H 1S -0.00004 0.04448 0.05686 0.03572 0.01751 36 2S -0.00012 0.00444 0.00443 0.00681 0.00532 37 6 C 1S 0.00059 -0.11237 -0.05630 0.08505 -0.10485 38 2S -0.00012 0.21219 0.10513 -0.16623 0.20977 39 2PX 0.00005 0.02134 -0.05299 -0.05904 -0.08332 40 2PY 0.00001 -0.02856 -0.03683 -0.03643 -0.00827 41 2PZ -0.00002 0.01289 -0.00729 -0.01640 -0.05175 42 3S 0.00033 0.17098 0.10282 -0.14312 0.20955 43 3PX 0.00001 0.00092 -0.01721 -0.02172 -0.02122 44 3PY -0.00018 -0.00216 -0.01512 -0.01318 0.00622 45 3PZ 0.00007 0.00301 0.00011 0.00287 -0.01754 46 4XX 0.00000 0.00249 -0.00363 -0.00118 -0.01018 47 4YY 0.00004 -0.00014 0.00455 0.00598 0.00236 48 4ZZ -0.00006 -0.00188 -0.00240 -0.00181 0.00123 49 4XY 0.00004 0.00115 0.00427 0.00451 -0.00119 50 4XZ -0.00002 0.00153 -0.00272 -0.00209 -0.00687 51 4YZ 0.00001 0.00000 0.00034 0.00010 0.00060 52 7 H 1S -0.00004 0.05709 0.03590 -0.05475 0.08444 53 2S 0.00000 0.00744 0.00831 -0.01399 0.02682 54 8 H 1S 0.00001 0.05918 0.02890 -0.05762 0.09139 55 2S 0.00001 0.00811 0.00469 -0.01287 0.03008 56 9 C 1S -0.00004 -0.11500 0.04558 0.08954 0.10208 57 2S 0.00007 0.21701 -0.08531 -0.17549 -0.20401 58 2PX -0.00002 -0.01040 -0.06281 0.05651 -0.09749 59 2PY -0.00002 -0.02007 0.02271 -0.03317 -0.00688 60 2PZ 0.00002 -0.03153 0.00840 0.00802 -0.03354 61 3S -0.00052 0.17483 -0.08119 -0.14689 -0.20525 62 3PX 0.00007 0.00161 -0.01371 0.01911 -0.02630 63 3PY 0.00022 -0.00336 0.01469 -0.01441 -0.00771 64 3PZ -0.00006 -0.00442 -0.00369 -0.00500 -0.01087 65 4XX 0.00003 0.00240 0.00224 0.00091 0.00951 66 4YY 0.00003 -0.00121 -0.00152 0.00201 -0.00291 67 4ZZ 0.00003 -0.00081 0.00049 0.00030 -0.00021 68 4XY 0.00000 -0.00162 0.00411 -0.00406 -0.00170 69 4XZ 0.00001 0.00069 0.00555 -0.00469 0.00744 70 4YZ 0.00001 0.00091 -0.00180 0.00248 0.00058 71 10 H 1S 0.00004 0.06049 -0.02497 -0.05279 -0.08202 72 2S 0.00015 0.00926 -0.00121 -0.00862 -0.02758 73 11 H 1S 0.00000 0.05829 -0.02706 -0.06424 -0.09222 74 2S -0.00003 0.00660 -0.00704 -0.01639 -0.03232 75 12 C 1S 0.00003 -0.09687 0.11391 -0.05604 0.02653 76 2S -0.00006 0.18694 -0.22195 0.11131 -0.05398 77 2PX 0.00002 -0.02231 -0.02335 0.08533 0.08738 78 2PY 0.00001 -0.00050 0.04000 -0.09916 -0.11638 79 2PZ 0.00000 0.02971 -0.02887 0.00067 -0.02439 80 3S 0.00042 0.11698 -0.14983 0.07830 -0.04072 81 3PX -0.00016 -0.00591 -0.00195 0.01986 0.01774 82 3PY -0.00010 0.00657 -0.00550 -0.01819 -0.03070 83 3PZ 0.00013 -0.00511 0.01006 -0.00921 -0.00240 84 4XX -0.00001 -0.00179 0.00611 -0.00610 0.00024 85 4YY -0.00003 -0.00181 0.00134 0.00063 0.00303 86 4ZZ -0.00003 -0.00102 0.00155 -0.00196 -0.00320 87 4XY 0.00000 -0.00735 0.00714 -0.00158 0.00103 88 4XZ -0.00001 -0.00445 0.00235 0.00370 0.00703 89 4YZ -0.00001 -0.00138 0.00419 -0.00677 -0.00525 90 13 H 1S -0.00001 0.04722 -0.05887 0.03099 -0.01996 91 2S 0.00003 0.00624 -0.00591 0.00477 -0.00396 92 14 C 1S 0.00002 -0.05934 0.10015 -0.10954 -0.08521 93 2S 0.00000 0.11263 -0.19224 0.21192 0.16808 94 2PX 0.00001 -0.02846 0.03438 -0.01557 0.02190 95 2PY -0.00001 0.04136 -0.05711 0.03491 -0.02545 96 2PZ 0.00000 -0.01206 0.02092 -0.02297 -0.01074 97 3S -0.00015 0.08559 -0.15130 0.17160 0.14883 98 3PX 0.00008 -0.00544 0.00444 0.00062 0.01345 99 3PY -0.00004 0.00629 -0.00722 -0.00166 -0.01699 100 3PZ -0.00001 -0.00025 0.00025 0.00194 -0.00116 101 4XX -0.00001 -0.00204 0.00410 -0.00497 -0.00349 102 4YY 0.00000 0.00078 -0.00048 -0.00172 -0.00432 103 4ZZ 0.00000 -0.00138 0.00114 0.00018 0.00246 104 4XY 0.00000 -0.00552 0.00792 -0.00660 -0.00299 105 4XZ 0.00000 -0.00082 0.00214 -0.00347 -0.00468 106 4YZ 0.00000 -0.00279 0.00438 -0.00426 -0.00206 107 15 H 1S 0.00001 0.02829 -0.05119 0.06235 0.06329 108 2S 0.00001 0.00528 -0.00961 0.01260 0.02098 109 16 H 1S 0.00000 0.02502 -0.04992 0.06897 0.07867 110 2S -0.00002 0.00412 -0.01025 0.01902 0.02784 11 12 13 14 15 O O O O O Eigenvalues -- -0.55953 -0.54251 -0.47013 -0.45613 -0.42931 1 1 C 1S 0.06104 0.05758 0.00762 0.01512 0.00036 2 2S -0.12243 -0.11611 -0.01749 -0.03208 -0.00098 3 2PX 0.09983 0.13104 0.03925 0.18974 0.15124 4 2PY -0.00593 -0.02097 0.19535 0.11528 0.12288 5 2PZ -0.05159 -0.06196 0.04660 -0.05162 -0.07051 6 3S -0.11286 -0.11232 -0.00545 -0.03449 0.00095 7 3PX 0.03754 0.04638 0.02125 0.07237 0.05559 8 3PY 0.00093 -0.00611 0.08125 0.04578 0.04971 9 3PZ -0.01862 -0.02140 0.01757 -0.01796 -0.03063 10 4XX 0.00526 0.00649 0.00219 0.00473 0.00153 11 4YY -0.00685 -0.00835 -0.00367 -0.01016 -0.00845 12 4ZZ 0.00445 0.00389 0.00037 0.00066 0.00143 13 4XY 0.00055 0.00074 -0.00167 0.00042 -0.00047 14 4XZ 0.00013 0.00015 -0.00077 -0.00139 -0.00360 15 4YZ -0.00453 -0.00457 -0.00027 -0.00372 -0.00375 16 2 H 1S -0.09263 -0.10817 0.06548 -0.04457 -0.02160 17 2S -0.04883 -0.06021 0.04597 -0.03055 -0.01875 18 3 H 1S -0.06778 -0.06643 -0.11517 -0.11826 -0.10301 19 2S -0.03226 -0.03421 -0.07630 -0.08374 -0.08104 20 4 C 1S -0.07765 -0.08363 -0.00631 -0.03329 -0.01870 21 2S 0.15929 0.17038 0.01661 0.07207 0.04109 22 2PX 0.08275 0.07145 -0.05239 -0.14290 -0.18325 23 2PY -0.04283 -0.09328 0.18317 0.00455 0.01717 24 2PZ -0.05910 -0.03787 0.10284 0.08596 0.01053 25 3S 0.14136 0.16522 -0.01167 0.04583 0.01975 26 3PX 0.03697 0.03895 -0.00349 -0.02969 -0.04990 27 3PY -0.01654 -0.03187 0.05029 -0.00020 0.00937 28 3PZ -0.02665 -0.01752 0.02987 0.01911 -0.01361 29 4XX -0.00390 -0.00375 -0.00201 -0.00254 -0.00069 30 4YY 0.00080 -0.00199 -0.00290 -0.00478 -0.00409 31 4ZZ -0.00463 -0.00443 -0.00052 -0.00132 -0.00158 32 4XY -0.00446 -0.00564 0.00034 -0.00271 -0.00219 33 4XZ -0.00296 -0.00202 0.00252 -0.00058 -0.00347 34 4YZ 0.00378 0.00617 0.00048 0.00210 -0.00503 35 5 H 1S 0.11441 0.13024 -0.10484 -0.03426 -0.04845 36 2S 0.05319 0.06171 -0.08243 -0.03785 -0.04709 37 6 C 1S 0.02548 0.05263 -0.00070 0.02105 0.01349 38 2S -0.05179 -0.10838 0.00260 -0.04401 -0.03178 39 2PX -0.01424 0.02951 -0.15921 -0.08602 -0.08551 40 2PY -0.11327 -0.12611 -0.08417 0.05046 0.10179 41 2PZ -0.07006 0.04916 0.11376 0.14671 -0.16261 42 3S -0.05153 -0.11278 0.00597 -0.06072 -0.03043 43 3PX -0.00176 0.00977 -0.07989 -0.04952 -0.04333 44 3PY -0.04143 -0.04253 -0.03232 0.01900 0.04843 45 3PZ -0.02197 0.02053 0.05266 0.07191 -0.06327 46 4XX -0.00218 0.00126 0.00122 0.00519 0.00257 47 4YY 0.00650 0.00646 0.00401 0.00279 -0.00094 48 4ZZ -0.00314 -0.00408 -0.00573 -0.00452 0.00379 49 4XY 0.00435 0.00514 -0.00065 0.00362 0.00561 50 4XZ -0.00078 0.00800 -0.00218 -0.00055 -0.00677 51 4YZ -0.00067 0.00106 0.00194 0.00577 -0.00206 52 7 H 1S -0.06990 -0.08399 0.05547 0.06764 0.00868 53 2S -0.03932 -0.04883 0.03741 0.04886 0.00432 54 8 H 1S -0.00816 -0.08927 -0.08844 -0.09255 0.09346 55 2S 0.00167 -0.05006 -0.06432 -0.05732 0.07815 56 9 C 1S 0.03652 -0.04966 0.01139 -0.01241 0.00655 57 2S -0.07331 0.10212 -0.02631 0.02406 -0.01218 58 2PX 0.08055 0.00068 0.02414 -0.01029 0.22961 59 2PY -0.07103 -0.02722 -0.15710 0.18214 0.11215 60 2PZ -0.09447 0.12085 0.11353 0.09793 -0.10783 61 3S -0.08149 0.11316 -0.00982 0.03850 -0.02102 62 3PX 0.02726 0.00363 0.00932 -0.00889 0.10423 63 3PY -0.02566 -0.01328 -0.07333 0.08806 0.05530 64 3PZ -0.03089 0.04509 0.04848 0.02941 -0.05925 65 4XX 0.00246 -0.00754 0.00305 -0.00165 -0.00098 66 4YY -0.00177 0.00245 -0.00270 0.00525 0.00824 67 4ZZ 0.00104 0.00118 0.00224 -0.00168 -0.00637 68 4XY -0.00277 0.00525 -0.00537 0.00782 -0.00235 69 4XZ -0.00576 0.00014 -0.00452 -0.00279 -0.00305 70 4YZ 0.00642 -0.00412 -0.00215 -0.00186 0.00461 71 10 H 1S -0.06399 0.10353 0.07874 0.02284 -0.10206 72 2S -0.03611 0.05549 0.05382 0.01667 -0.06382 73 11 H 1S -0.05476 0.03522 -0.08393 0.11616 0.09453 74 2S -0.02686 0.01629 -0.05740 0.08185 0.07456 75 12 C 1S -0.09055 0.06678 -0.03383 0.00818 -0.00414 76 2S 0.18428 -0.13722 0.07350 -0.01939 0.01189 77 2PX -0.01881 -0.04263 0.01056 0.12008 -0.07448 78 2PY 0.06500 -0.03105 -0.09285 0.04027 0.13762 79 2PZ -0.09456 0.13218 0.12598 -0.16248 0.09465 80 3S 0.17173 -0.13124 0.04919 -0.00336 0.00486 81 3PX -0.01291 -0.00580 0.00615 0.05249 -0.01825 82 3PY 0.03071 -0.02292 -0.02105 0.00858 0.05327 83 3PZ -0.04240 0.04475 0.02753 -0.04335 0.03681 84 4XX -0.00589 0.00560 -0.00367 -0.00156 -0.00432 85 4YY -0.00796 0.00434 -0.00409 0.00268 0.00257 86 4ZZ 0.00353 -0.00305 -0.00110 0.00493 0.00134 87 4XY 0.00200 -0.00039 0.00202 -0.00092 -0.00028 88 4XZ -0.00396 0.00106 -0.00032 -0.00245 0.00238 89 4YZ -0.00366 0.00519 -0.00150 0.00181 0.00016 90 13 H 1S 0.12718 -0.12818 -0.04845 0.09650 -0.02477 91 2S 0.05991 -0.07076 -0.05183 0.07712 -0.01716 92 14 C 1S 0.07620 -0.03779 0.01838 -0.00169 -0.00290 93 2S -0.15383 0.07529 -0.03814 0.00465 0.00584 94 2PX -0.05499 0.01407 -0.14347 0.14450 -0.03390 95 2PY 0.10673 -0.07785 0.15421 -0.03662 -0.05335 96 2PZ -0.07294 0.09227 0.03537 -0.16792 0.21866 97 3S -0.14325 0.07258 -0.04605 -0.00927 0.02300 98 3PX -0.02307 0.00262 -0.05627 0.05841 -0.01251 99 3PY 0.04045 -0.02781 0.05810 -0.01654 -0.01574 100 3PZ -0.02478 0.03270 0.01967 -0.06386 0.08745 101 4XX 0.00240 -0.00050 -0.00154 0.00111 -0.00392 102 4YY 0.00630 -0.00425 0.00343 0.00083 0.00040 103 4ZZ -0.00540 0.00331 -0.00522 -0.00106 0.00652 104 4XY 0.00115 -0.00030 -0.00031 -0.00117 0.00374 105 4XZ 0.00890 -0.00566 0.00642 -0.00318 -0.00165 106 4YZ -0.00166 0.00187 -0.00299 0.00393 -0.00367 107 15 H 1S -0.11242 0.08819 -0.01993 -0.08901 0.13606 108 2S -0.05741 0.05077 -0.01333 -0.06247 0.09918 109 16 H 1S -0.08955 0.03303 -0.12525 0.11985 -0.06631 110 2S -0.04314 0.01788 -0.08357 0.08738 -0.05285 16 17 18 19 20 O O O O O Eigenvalues -- -0.42697 -0.39002 -0.36726 -0.36037 -0.33545 1 1 C 1S 0.00305 -0.00875 0.02427 -0.00354 0.00844 2 2S -0.00634 0.01838 -0.05171 0.00835 -0.01767 3 2PX 0.08704 0.17506 -0.19118 0.02229 -0.03513 4 2PY -0.20427 -0.11974 -0.04457 0.16435 -0.16403 5 2PZ -0.11060 -0.07209 0.09301 0.08340 -0.00589 6 3S -0.01897 0.01647 -0.07455 0.01414 -0.02412 7 3PX 0.03414 0.07059 -0.06969 0.01352 -0.01228 8 3PY -0.07978 -0.04537 -0.01328 0.04779 -0.05264 9 3PZ -0.04367 -0.02329 0.03874 0.03379 0.00408 10 4XX -0.00100 0.00164 -0.00034 0.00411 -0.00118 11 4YY -0.00013 -0.00347 0.00794 -0.00642 0.00787 12 4ZZ -0.00132 -0.00424 0.00159 0.00140 -0.00360 13 4XY 0.00726 0.00848 -0.00345 -0.01266 0.01314 14 4XZ 0.00197 0.00423 0.00086 -0.00308 0.00605 15 4YZ -0.00381 -0.00381 0.00429 0.00502 -0.00325 16 2 H 1S -0.14497 -0.12994 0.06114 0.10408 -0.08653 17 2S -0.10696 -0.11439 0.07241 0.10314 -0.09103 18 3 H 1S 0.09059 0.03784 0.04888 -0.11465 0.11696 19 2S 0.07325 0.03264 0.05700 -0.11598 0.12871 20 4 C 1S 0.00681 0.01148 -0.00563 -0.00516 -0.01127 21 2S -0.01699 -0.02223 0.00981 0.00762 0.03016 22 2PX -0.08182 -0.13840 0.23409 0.02901 0.08133 23 2PY -0.15570 -0.05882 -0.00998 -0.12701 0.17794 24 2PZ -0.03073 0.14816 -0.08792 0.03952 0.05741 25 3S -0.01040 -0.06278 0.04499 0.03869 0.03016 26 3PX -0.02710 -0.03846 0.06747 0.03173 0.02664 27 3PY -0.05077 -0.03184 -0.00649 -0.01717 0.05197 28 3PZ -0.01479 0.06633 -0.02280 0.02704 0.02456 29 4XX -0.00223 0.00267 -0.00733 0.00459 -0.00445 30 4YY 0.00484 -0.00393 0.01136 -0.00567 0.00583 31 4ZZ -0.00016 -0.00018 0.00082 0.00222 -0.00345 32 4XY 0.00055 0.00832 -0.00973 -0.00689 0.00998 33 4XZ 0.00051 0.00379 0.00033 -0.00429 0.00513 34 4YZ -0.00040 -0.00060 0.01053 0.00628 -0.00001 35 5 H 1S 0.03968 -0.07647 0.12685 0.07108 -0.07131 36 2S 0.03171 -0.06198 0.12140 0.07302 -0.08522 37 6 C 1S -0.01272 -0.01510 0.00341 0.00291 -0.01748 38 2S 0.02443 0.03063 -0.00494 -0.00028 0.03817 39 2PX -0.06958 0.07426 -0.19177 0.23809 -0.11258 40 2PY 0.22265 0.05805 -0.00097 0.02569 -0.16851 41 2PZ 0.02131 0.21985 0.17037 0.13190 0.12483 42 3S 0.04229 0.04973 -0.01685 -0.04321 0.08835 43 3PX -0.02757 0.02254 -0.07017 0.12500 -0.05501 44 3PY 0.11377 0.01782 -0.00381 0.04023 -0.07340 45 3PZ 0.01139 0.10116 0.07500 0.06295 0.05733 46 4XX -0.00312 0.00866 -0.00266 0.00751 0.00507 47 4YY -0.00026 -0.00388 0.01097 -0.00260 0.00654 48 4ZZ 0.00680 -0.00798 -0.00800 -0.00641 -0.01620 49 4XY -0.00716 -0.00913 -0.00549 0.00264 0.00403 50 4XZ -0.00391 -0.00215 -0.00392 0.00362 -0.00266 51 4YZ 0.00397 0.00103 0.01376 0.00203 0.00680 52 7 H 1S 0.12752 0.07645 0.13584 -0.03921 0.02893 53 2S 0.08597 0.05263 0.13713 -0.02863 0.01102 54 8 H 1S 0.04330 -0.09547 -0.12753 -0.06306 -0.12792 55 2S 0.02566 -0.08259 -0.11194 -0.06732 -0.15029 56 9 C 1S 0.01722 0.00282 0.02574 -0.00360 -0.00733 57 2S -0.03759 -0.00073 -0.05277 0.01013 0.01579 58 2PX -0.00572 -0.13834 0.06453 -0.17727 0.15615 59 2PY 0.07589 -0.15153 0.12571 0.19149 0.07180 60 2PZ 0.10687 -0.15400 0.05893 -0.20833 -0.20940 61 3S -0.05228 -0.02181 -0.11365 -0.00690 0.04350 62 3PX -0.00275 -0.07367 0.01633 -0.08631 0.08133 63 3PY 0.02096 -0.05689 0.06091 0.07995 0.01763 64 3PZ 0.06178 -0.07839 0.03692 -0.09304 -0.09336 65 4XX 0.00159 0.00769 0.00402 0.00542 0.00976 66 4YY 0.00598 -0.01167 0.00525 0.00756 0.00692 67 4ZZ -0.00212 -0.00016 -0.00471 -0.01538 -0.01981 68 4XY -0.00571 -0.00696 0.00495 0.00125 0.00167 69 4XZ 0.00187 -0.00220 -0.00626 0.00980 -0.00193 70 4YZ -0.00421 0.00199 0.00164 0.00632 0.01153 71 10 H 1S 0.02334 -0.04287 -0.02315 -0.16621 -0.17402 72 2S 0.01209 -0.02196 -0.00684 -0.15222 -0.19037 73 11 H 1S 0.03350 -0.13735 0.07315 0.07870 0.07879 74 2S 0.03518 -0.12161 0.08234 0.07588 0.08073 75 12 C 1S -0.01896 -0.01103 -0.00812 0.00203 -0.01164 76 2S 0.04174 0.02311 0.01003 -0.00535 0.02864 77 2PX 0.13122 -0.13175 0.05450 0.05052 -0.05045 78 2PY -0.17203 0.09362 0.11335 -0.17304 0.03478 79 2PZ 0.10505 -0.09991 -0.11816 0.03783 0.21136 80 3S 0.01567 0.05558 0.06527 -0.01370 0.03423 81 3PX 0.03656 -0.05468 0.01787 -0.00363 0.00276 82 3PY -0.03484 0.02498 0.05185 -0.05177 0.02298 83 3PZ 0.03056 -0.02638 -0.02393 0.01020 0.07175 84 4XX -0.00508 0.00137 -0.00906 0.00123 0.00427 85 4YY 0.00191 -0.00490 -0.00112 0.00704 0.00512 86 4ZZ -0.00403 0.00571 0.01177 -0.01167 -0.01582 87 4XY -0.00035 0.00323 0.00683 -0.00372 -0.00901 88 4XZ 0.00483 -0.00350 0.00031 0.00837 0.00280 89 4YZ -0.00179 -0.00673 -0.00719 -0.00366 0.00977 90 13 H 1S -0.05829 0.07824 0.12123 -0.06696 -0.14117 91 2S -0.05500 0.06869 0.11470 -0.06919 -0.16873 92 14 C 1S -0.00165 0.00847 0.00849 -0.02133 -0.00957 93 2S 0.00289 -0.01691 -0.01863 0.04537 0.02209 94 2PX -0.14607 -0.01936 -0.03430 -0.14402 0.06444 95 2PY 0.21855 -0.12736 -0.04120 0.11933 0.04853 96 2PZ -0.02756 0.14340 0.20205 0.00663 -0.09097 97 3S 0.00566 -0.02168 -0.02433 0.06928 0.03072 98 3PX -0.05410 -0.00958 -0.00628 -0.05402 0.03325 99 3PY 0.08467 -0.05432 -0.01863 0.03675 0.01428 100 3PZ -0.01118 0.05165 0.07281 -0.00783 -0.02277 101 4XX -0.00405 0.00010 -0.00686 -0.00308 0.00398 102 4YY 0.00359 -0.00367 0.00005 -0.00162 0.00355 103 4ZZ -0.00755 0.00918 0.01013 -0.00266 -0.00923 104 4XY -0.00016 0.00331 0.00809 0.00124 -0.00587 105 4XZ 0.00718 -0.00027 0.00147 0.00591 -0.00326 106 4YZ -0.00355 -0.00508 -0.00958 -0.00519 0.00941 107 15 H 1S -0.05037 0.11106 0.13576 0.00893 -0.08461 108 2S -0.04004 0.09936 0.13424 -0.00401 -0.10821 109 16 H 1S -0.11591 -0.02980 -0.09298 -0.08889 0.07052 110 2S -0.09417 -0.02513 -0.08935 -0.09888 0.06783 21 22 23 24 25 O O O V V Eigenvalues -- -0.32805 -0.25783 -0.24531 0.01896 0.02874 1 1 C 1S 0.00855 -0.00201 0.00056 0.00010 0.00048 2 2S -0.01929 0.00558 -0.00235 -0.00305 0.00183 3 2PX -0.03613 0.10747 0.13122 0.11074 0.12799 4 2PY 0.10599 -0.03943 -0.09351 -0.06387 -0.07993 5 2PZ 0.04504 0.22047 0.27271 0.20370 0.28612 6 3S -0.02827 -0.01281 0.00980 0.02861 -0.02498 7 3PX -0.00301 0.06953 0.10413 0.19065 0.17261 8 3PY 0.04015 -0.03493 -0.07052 -0.06846 -0.11363 9 3PZ 0.00875 0.16907 0.20060 0.29193 0.44681 10 4XX 0.00163 0.00696 0.00714 -0.00919 -0.01235 11 4YY -0.00357 -0.00251 -0.00003 0.00227 0.00157 12 4ZZ 0.00353 -0.00493 -0.00723 0.00678 0.01234 13 4XY -0.01349 -0.00444 0.00043 0.00363 0.00188 14 4XZ -0.00490 0.00545 0.00787 -0.00820 -0.01375 15 4YZ 0.00502 0.00384 0.00226 -0.00440 -0.00504 16 2 H 1S 0.09023 0.01754 -0.01237 -0.00925 0.00755 17 2S 0.11579 0.01838 -0.01260 0.00018 -0.00737 18 3 H 1S -0.08116 -0.01987 0.01288 0.00832 -0.00614 19 2S -0.07987 -0.02435 0.01469 0.03759 -0.01797 20 4 C 1S 0.01318 0.00044 0.00017 0.00408 -0.00268 21 2S -0.03166 -0.00233 -0.00105 -0.00775 0.01489 22 2PX 0.02355 0.10110 0.11557 -0.10829 -0.13913 23 2PY -0.22278 -0.11239 -0.03214 0.07091 0.07210 24 2PZ -0.07870 0.20012 0.25630 -0.19627 -0.31368 25 3S -0.04792 0.02051 -0.00238 -0.09747 -0.03110 26 3PX 0.01075 0.04999 0.09379 -0.11824 -0.24346 27 3PY -0.08149 -0.09137 -0.00024 0.10588 0.02418 28 3PZ -0.02531 0.12711 0.18685 -0.29068 -0.43535 29 4XX -0.00056 -0.00611 -0.01072 -0.00854 -0.01449 30 4YY 0.00343 0.00055 0.00332 -0.00038 0.00246 31 4ZZ 0.00362 0.00676 0.00683 0.00733 0.01159 32 4XY -0.01750 0.00070 0.00148 -0.00106 0.00315 33 4XZ -0.00413 -0.00819 -0.00930 -0.00991 -0.01146 34 4YZ 0.00889 -0.00335 -0.00776 -0.00484 -0.00334 35 5 H 1S 0.14958 0.02035 -0.01633 -0.00343 0.00668 36 2S 0.16692 -0.02371 0.02124 0.01551 -0.02767 37 6 C 1S 0.01530 -0.01361 0.01152 0.02616 -0.02505 38 2S -0.03625 0.02187 -0.02306 -0.06009 0.04014 39 2PX -0.07896 0.07464 -0.10918 -0.07135 0.03798 40 2PY 0.24641 0.02872 0.01047 -0.00382 0.01935 41 2PZ 0.07643 -0.03782 -0.10427 -0.03612 0.01123 42 3S -0.06674 0.09871 -0.07923 -0.19758 0.32166 43 3PX -0.03796 0.05545 -0.04386 -0.00952 -0.03988 44 3PY 0.11385 0.01323 0.01941 -0.10768 -0.02690 45 3PZ 0.02398 0.01632 -0.05085 -0.10789 0.01252 46 4XX 0.00335 -0.00740 -0.00763 0.01177 0.00589 47 4YY 0.00206 0.00032 0.00604 -0.00513 -0.01063 48 4ZZ -0.00068 0.00488 0.00468 -0.00417 -0.00035 49 4XY -0.01844 -0.00151 -0.00028 -0.00146 0.00809 50 4XZ -0.00864 -0.00347 -0.00927 0.00454 0.01338 51 4YZ 0.00597 -0.01071 -0.00871 0.01419 0.01570 52 7 H 1S 0.17249 -0.02302 0.00462 0.03087 -0.01461 53 2S 0.19383 -0.04066 0.01349 0.21875 -0.15416 54 8 H 1S -0.01661 0.07012 0.07167 -0.05950 -0.05220 55 2S -0.01964 0.08417 0.09987 -0.09288 -0.23503 56 9 C 1S -0.00810 0.01217 0.01529 -0.01459 -0.03176 57 2S 0.01979 -0.02118 -0.03342 0.04388 0.06349 58 2PX 0.13068 0.00015 0.13415 -0.05137 -0.06287 59 2PY -0.17943 -0.05167 0.05561 -0.00062 0.01304 60 2PZ -0.09050 0.00713 0.06444 -0.02357 -0.01076 61 3S 0.04445 -0.08203 -0.08248 0.04446 0.32904 62 3PX 0.05269 0.03847 0.06321 -0.09981 -0.00984 63 3PY -0.08470 -0.03820 0.01569 0.11195 0.11295 64 3PZ -0.04250 -0.00531 0.02384 0.05714 0.02244 65 4XX 0.00310 0.01029 -0.01055 -0.02130 0.01190 66 4YY -0.00441 -0.00990 0.01235 0.01312 -0.01552 67 4ZZ -0.00180 0.00099 0.00212 0.00871 -0.00115 68 4XY -0.01362 -0.00163 0.00454 -0.00269 -0.00737 69 4XZ -0.00728 0.00099 -0.00209 -0.00056 -0.00071 70 4YZ 0.00169 -0.00659 0.00377 0.01035 -0.00756 71 10 H 1S -0.01693 0.01425 0.00798 0.00462 0.01176 72 2S -0.02801 0.04821 0.04051 -0.02877 -0.08039 73 11 H 1S -0.09435 -0.06341 0.07906 0.04515 -0.07506 74 2S -0.09793 -0.06532 0.11615 0.03315 -0.37618 75 12 C 1S -0.01586 0.00054 0.00141 -0.00366 -0.00628 76 2S 0.03607 0.00002 -0.00390 0.00297 0.02272 77 2PX -0.18102 0.21427 -0.15505 -0.25558 0.16651 78 2PY 0.07259 0.18298 -0.12154 -0.20340 0.14327 79 2PZ 0.13752 0.11570 -0.07519 -0.13448 0.07534 80 3S 0.06459 -0.02377 -0.01012 0.14287 0.07185 81 3PX -0.06717 0.14838 -0.10942 -0.38344 0.26352 82 3PY 0.01376 0.12338 -0.08205 -0.27944 0.18096 83 3PZ 0.05152 0.07212 -0.05145 -0.15337 0.07547 84 4XX 0.00456 0.00894 -0.01021 0.01392 -0.00622 85 4YY -0.00111 -0.01256 0.01094 -0.01504 0.01077 86 4ZZ -0.00774 0.00296 -0.00049 0.00409 -0.00246 87 4XY -0.00424 -0.00269 0.00407 -0.00963 0.00065 88 4XZ -0.00508 0.00490 -0.00400 0.00830 -0.00733 89 4YZ 0.00959 -0.00233 0.00388 -0.00203 0.00017 90 13 H 1S -0.08867 0.00211 -0.00160 -0.00433 0.00184 91 2S -0.10117 0.00643 0.00489 -0.02686 -0.08270 92 14 C 1S 0.00894 0.00233 0.00142 -0.00293 -0.00416 93 2S -0.02040 -0.00652 -0.00505 0.01173 0.01664 94 2PX 0.08698 0.22983 -0.17270 0.23358 -0.17054 95 2PY -0.07718 0.17771 -0.14984 0.19365 -0.13981 96 2PZ -0.11594 0.11293 -0.09959 0.12834 -0.08342 97 3S -0.02889 -0.00017 0.00091 -0.00416 0.01570 98 3PX 0.02356 0.15958 -0.13919 0.38950 -0.22109 99 3PY -0.03829 0.13641 -0.11007 0.26819 -0.23058 100 3PZ -0.03869 0.08444 -0.07645 0.18541 -0.10594 101 4XX 0.00912 -0.00689 0.00552 0.01123 -0.00938 102 4YY 0.00021 0.01025 -0.00733 -0.01672 0.01227 103 4ZZ -0.00689 -0.00317 0.00153 0.00537 -0.00122 104 4XY -0.00761 0.00335 -0.00302 -0.00502 0.00437 105 4XZ -0.00461 -0.00561 0.00363 0.00893 -0.00546 106 4YZ 0.01170 0.00178 -0.00018 -0.00248 0.00035 107 15 H 1S -0.08811 -0.00463 -0.00565 0.00541 0.00963 108 2S -0.09492 -0.00161 -0.00119 -0.00967 -0.02835 109 16 H 1S 0.11648 0.00600 0.00534 -0.00473 -0.00835 110 2S 0.12973 0.00998 0.00859 -0.03462 -0.04385 26 27 28 29 30 V V V V V Eigenvalues -- 0.11464 0.12527 0.13011 0.13417 0.15062 1 1 C 1S -0.02742 0.02205 0.06923 0.03031 0.07635 2 2S 0.05241 -0.03679 -0.10930 -0.05492 -0.09438 3 2PX -0.07694 0.05760 0.10855 0.01720 0.14847 4 2PY 0.01757 -0.07834 0.04963 0.19733 -0.06401 5 2PZ -0.01275 -0.05882 -0.05861 0.04285 -0.09636 6 3S 0.36592 -0.34944 -1.07047 -0.49493 -1.29226 7 3PX -0.28017 0.17732 0.36425 0.10034 0.31811 8 3PY 0.07089 -0.18161 0.14406 0.51118 -0.17907 9 3PZ -0.00266 -0.12960 -0.16875 0.10422 -0.28960 10 4XX 0.00661 -0.00218 0.00117 -0.00324 0.00713 11 4YY -0.00279 -0.00017 0.00958 0.00919 0.00634 12 4ZZ -0.00526 0.00343 0.00062 -0.00216 0.00417 13 4XY -0.00457 -0.00348 0.00323 0.01193 -0.00996 14 4XZ 0.00072 -0.00088 0.00606 0.00452 -0.00017 15 4YZ 0.00049 0.00008 0.00143 -0.00282 0.00338 16 2 H 1S 0.00465 0.01641 0.01581 -0.02689 0.07557 17 2S -0.36086 0.55820 0.66500 -0.33922 1.22345 18 3 H 1S -0.02751 0.00260 0.05109 0.05381 0.00808 19 2S -0.28395 -0.00743 0.85057 0.96636 0.45591 20 4 C 1S -0.00494 -0.01875 0.02256 0.04015 -0.00422 21 2S 0.03130 0.01590 -0.03245 -0.05976 0.03886 22 2PX 0.05991 0.02200 -0.04580 -0.10586 -0.00334 23 2PY -0.05599 -0.04576 0.02913 0.17558 -0.09981 24 2PZ 0.07758 -0.06824 0.08622 0.08262 0.04507 25 3S 0.06645 0.25762 -0.54251 -0.72805 -0.13215 26 3PX 0.09221 0.07489 -0.23729 -0.32226 -0.14014 27 3PY -0.26908 -0.07099 0.03839 0.23412 -0.32285 28 3PZ 0.15286 -0.01829 0.14615 0.22222 0.13751 29 4XX 0.00201 0.00189 -0.00332 -0.00394 -0.00062 30 4YY 0.00776 -0.00420 0.00088 0.00180 0.01197 31 4ZZ -0.00528 -0.00501 0.00315 0.00583 -0.00721 32 4XY -0.00372 0.00866 -0.00461 -0.01857 0.00805 33 4XZ -0.00119 -0.00003 0.00083 -0.00181 0.00132 34 4YZ -0.00210 -0.00603 0.00267 0.00748 -0.00422 35 5 H 1S 0.02863 -0.05163 0.01481 0.07811 -0.02904 36 2S -0.15829 -0.41923 0.45733 1.09288 -0.23165 37 6 C 1S -0.06830 0.01045 0.04719 -0.01409 -0.04354 38 2S 0.06605 -0.01199 -0.06422 -0.00688 0.06047 39 2PX -0.09145 0.10768 0.00243 -0.04904 0.01472 40 2PY 0.14146 -0.07193 -0.09762 0.09526 -0.02295 41 2PZ -0.10276 -0.15219 0.00494 0.04385 -0.11305 42 3S 1.23880 -0.17955 -0.69042 0.40149 0.71380 43 3PX -0.28185 0.28761 -0.07514 -0.18336 -0.08107 44 3PY 0.33905 -0.15079 -0.46112 0.10156 -0.17220 45 3PZ -0.32518 -0.38745 0.01046 0.15404 -0.42060 46 4XX -0.00727 0.00438 0.00844 0.01085 -0.00157 47 4YY -0.00286 0.00327 -0.00581 -0.00967 -0.00460 48 4ZZ -0.00784 -0.00415 0.00880 -0.00639 -0.00308 49 4XY -0.00107 -0.00280 0.00360 0.01335 -0.00024 50 4XZ 0.00059 -0.00509 -0.00125 -0.00322 0.00300 51 4YZ -0.00288 0.00356 -0.00708 -0.00523 -0.00253 52 7 H 1S -0.01286 0.04106 -0.01905 -0.05111 -0.00244 53 2S -0.72468 0.77569 0.44478 -0.58249 0.05870 54 8 H 1S -0.00494 -0.03918 0.04986 -0.00110 -0.00584 55 2S -0.88813 -0.50641 0.55863 0.00301 -0.63489 56 9 C 1S -0.05064 0.05133 -0.03156 -0.00087 -0.06560 57 2S 0.05207 -0.04690 0.04510 0.00138 0.05636 58 2PX 0.07591 0.02646 -0.02895 0.00825 0.05166 59 2PY 0.11514 -0.00204 0.03531 0.09871 0.04653 60 2PZ 0.06076 -0.19767 0.02536 -0.11941 0.09608 61 3S 0.92636 -0.92372 0.40074 -0.02093 1.30757 62 3PX 0.23419 -0.00399 -0.20512 0.17182 0.27446 63 3PY 0.19526 0.02966 0.23316 0.21638 0.05771 64 3PZ 0.23752 -0.42030 0.12706 -0.41132 0.21262 65 4XX -0.00832 -0.00074 -0.00343 -0.00022 -0.00519 66 4YY -0.00753 0.00071 -0.01109 0.00038 -0.00002 67 4ZZ 0.00237 0.01401 0.00623 -0.00081 -0.00994 68 4XY 0.00008 0.00670 0.00740 -0.00473 -0.00195 69 4XZ -0.00055 0.00284 -0.00834 -0.00064 0.01122 70 4YZ 0.00349 -0.00112 0.00124 -0.00644 0.00366 71 10 H 1S 0.02174 0.05379 0.01604 0.02124 -0.04458 72 2S -0.28515 1.02146 -0.16488 0.59700 -0.70607 73 11 H 1S -0.01345 0.00044 -0.02364 -0.01609 0.01674 74 2S -0.76521 0.31651 -0.35859 -0.31224 -0.58072 75 12 C 1S -0.04254 -0.02436 -0.01846 0.00443 0.03027 76 2S 0.07718 0.02634 0.02017 -0.01003 -0.01823 77 2PX -0.01241 0.07463 0.04598 0.01871 -0.00375 78 2PY 0.00786 0.03246 0.08120 -0.00359 -0.09784 79 2PZ -0.21143 -0.12977 -0.07855 0.00150 0.03569 80 3S 0.65266 0.40414 0.48827 -0.24775 -0.52495 81 3PX 0.08946 0.09036 -0.04803 0.04680 0.23736 82 3PY -0.07034 0.16594 0.24676 -0.11255 -0.45414 83 3PZ -0.57966 -0.18415 -0.17330 -0.00391 0.00952 84 4XX -0.00203 0.00533 0.00362 0.00173 -0.00135 85 4YY -0.00258 0.00318 0.00431 0.00030 -0.00210 86 4ZZ -0.00088 -0.01356 -0.00870 -0.00456 0.01420 87 4XY -0.00754 -0.00892 -0.00672 -0.00246 0.00107 88 4XZ -0.00257 -0.00179 0.00449 0.00340 -0.00475 89 4YZ 0.00753 0.00474 0.00221 0.00355 0.00081 90 13 H 1S -0.01323 -0.06673 -0.03716 -0.03729 0.05948 91 2S -0.97125 -0.72302 -0.53302 -0.01305 0.48068 92 14 C 1S -0.01401 0.03066 -0.07523 0.05063 0.04445 93 2S 0.02840 -0.03711 0.11102 -0.09919 -0.04959 94 2PX 0.11075 0.01673 0.09049 0.00451 -0.08070 95 2PY -0.03049 0.02664 -0.10400 0.11858 0.06857 96 2PZ -0.04437 -0.18057 -0.01087 -0.06708 0.05307 97 3S 0.18598 -0.45930 1.17409 -0.75662 -0.89211 98 3PX 0.25958 0.05860 0.24969 -0.10915 -0.15946 99 3PY -0.13503 0.12308 -0.35282 0.30340 0.13808 100 3PZ 0.01037 -0.44239 -0.02328 -0.23363 0.21006 101 4XX -0.00357 -0.00235 -0.00968 0.00145 0.00317 102 4YY -0.00302 0.00232 -0.00033 -0.00192 -0.00059 103 4ZZ 0.00631 0.00702 -0.00527 0.00164 0.00814 104 4XY 0.00180 0.00578 0.00370 0.00367 -0.00047 105 4XZ 0.00813 0.00014 0.00449 -0.00029 -0.00118 106 4YZ -0.00938 -0.00499 -0.00647 0.00219 0.00062 107 15 H 1S 0.02992 0.03952 -0.01790 0.02041 0.03433 108 2S 0.06867 0.86528 -0.56387 0.75703 0.19608 109 16 H 1S -0.04360 -0.00396 -0.06032 0.01804 0.01573 110 2S -0.52386 -0.13438 -1.01742 0.44859 0.73034 31 32 33 34 35 V V V V V Eigenvalues -- 0.17373 0.18031 0.18913 0.19368 0.20132 1 1 C 1S -0.00368 -0.02229 -0.07737 0.00214 0.01857 2 2S 0.02694 0.03264 0.12157 0.00147 -0.02221 3 2PX 0.07491 0.00013 -0.01626 0.01378 -0.01507 4 2PY 0.09432 -0.06576 0.00217 0.09182 0.25060 5 2PZ 0.01541 0.01617 -0.01202 0.00692 0.09953 6 3S -0.14576 0.39516 1.24491 -0.00304 -0.16522 7 3PX 0.14955 0.05203 0.18923 0.03455 -0.16103 8 3PY 0.16125 -0.23414 -0.02639 0.29655 0.94138 9 3PZ -0.02021 -0.06073 -0.14602 0.05091 0.30706 10 4XX -0.00604 -0.00268 -0.00688 0.00140 0.00343 11 4YY 0.00558 0.00064 0.00532 0.00096 0.00109 12 4ZZ 0.00098 -0.00017 -0.00850 -0.00115 -0.00060 13 4XY -0.00276 -0.00225 0.00542 0.00398 0.00923 14 4XZ -0.00071 -0.00120 0.00733 0.00325 0.00291 15 4YZ -0.00032 0.00173 0.00169 -0.00121 -0.00801 16 2 H 1S 0.01067 0.00227 -0.05921 -0.01700 -0.04511 17 2S -0.06035 0.05304 -0.51653 -0.27348 -0.98024 18 3 H 1S -0.00053 -0.01950 0.00299 0.02218 0.05526 19 2S 0.35217 -0.43441 -0.50427 0.40775 1.18896 20 4 C 1S 0.05236 0.03839 0.06541 -0.01618 -0.08007 21 2S -0.06588 -0.07449 -0.06459 0.02454 0.11532 22 2PX -0.09988 -0.04963 0.00489 0.03367 0.11846 23 2PY 0.04121 -0.02773 0.07289 0.02709 0.01979 24 2PZ 0.02096 0.01603 0.07656 0.02116 -0.03100 25 3S -0.72947 -0.50783 -1.37109 0.21981 1.40042 26 3PX -0.22859 -0.03879 0.04830 0.15257 0.50786 27 3PY 0.15597 0.08817 0.43446 0.06483 -0.12596 28 3PZ 0.21790 -0.04351 0.14969 -0.03474 -0.17014 29 4XX 0.01419 0.00050 0.01634 0.00448 0.00800 30 4YY 0.00489 0.00118 -0.00637 -0.00969 -0.01654 31 4ZZ -0.00260 0.00239 0.00268 0.00218 0.00124 32 4XY 0.00277 0.00621 0.00475 -0.00406 -0.02070 33 4XZ -0.00417 0.00516 -0.01090 -0.00530 -0.00852 34 4YZ -0.00408 0.00103 -0.00597 -0.00074 0.00061 35 5 H 1S 0.02192 -0.00086 0.01858 -0.00497 -0.00262 36 2S 0.73512 0.31664 0.87362 -0.15254 -0.96468 37 6 C 1S -0.06641 0.02667 0.00706 0.02590 0.07643 38 2S 0.07383 -0.00789 -0.01103 -0.04428 -0.09834 39 2PX 0.05285 -0.05219 0.18179 0.09694 0.11059 40 2PY 0.02188 -0.11553 -0.15565 0.00177 0.11051 41 2PZ -0.18342 0.11511 -0.13566 -0.04388 -0.09133 42 3S 1.14320 -0.61808 -0.24965 -0.40149 -1.12489 43 3PX 0.28082 -0.28706 0.73070 0.31423 0.10132 44 3PY 0.23907 -0.19475 -0.66515 -0.02175 0.51794 45 3PZ -0.66083 0.22761 -0.47461 -0.16770 -0.34709 46 4XX -0.00212 -0.00081 0.00541 -0.01267 0.00224 47 4YY -0.00484 -0.00334 -0.00286 0.00423 0.02032 48 4ZZ -0.00598 0.01264 -0.00050 0.01152 -0.00807 49 4XY -0.01136 -0.01349 -0.00693 0.00624 0.00163 50 4XZ 0.00229 0.00938 -0.01134 0.00300 0.00531 51 4YZ -0.00365 -0.00617 0.00990 0.00264 -0.00011 52 7 H 1S 0.00502 -0.00725 0.09838 -0.02529 0.03058 53 2S 0.00254 0.03019 1.41932 0.41958 0.52718 54 8 H 1S -0.04072 0.06009 -0.02813 0.03895 -0.03268 55 2S -1.25401 0.78803 -0.35774 0.00611 -0.18794 56 9 C 1S 0.04322 -0.04838 -0.02573 0.04163 -0.06029 57 2S -0.04532 0.05984 0.04335 -0.07845 0.06707 58 2PX -0.08347 -0.06173 0.12685 -0.11929 0.01563 59 2PY -0.26393 -0.17515 0.10616 0.09568 -0.09011 60 2PZ 0.05197 0.11672 0.05052 0.14448 0.03007 61 3S -0.73664 0.86955 0.39462 -0.37072 1.02359 62 3PX -0.12107 -0.20563 0.40940 -0.39493 -0.15873 63 3PY -0.95877 -0.60442 0.54299 0.23925 -0.33701 64 3PZ 0.32813 0.32510 0.38411 0.62256 -0.01739 65 4XX 0.00142 0.00715 -0.00382 0.00515 -0.01169 66 4YY 0.00629 0.00071 -0.00673 -0.00156 0.00318 67 4ZZ 0.00288 -0.01498 0.00667 0.00234 -0.00396 68 4XY 0.00244 0.00993 0.00586 -0.01116 -0.00383 69 4XZ 0.01059 -0.00235 0.01343 -0.00807 0.00484 70 4YZ 0.00189 0.00867 0.00539 0.01211 -0.00657 71 10 H 1S -0.00914 -0.09053 -0.01061 -0.02453 -0.00546 72 2S -0.45204 -1.15800 -0.22250 -0.33183 -0.57261 73 11 H 1S 0.05865 0.05767 -0.03442 -0.02330 -0.00988 74 2S 1.44237 0.52669 -0.91265 -0.05703 -0.02170 75 12 C 1S 0.00446 -0.03179 0.03107 -0.10829 0.02741 76 2S -0.05140 0.03637 -0.09652 0.14442 -0.02004 77 2PX 0.04077 0.10032 0.08697 -0.01342 0.05223 78 2PY 0.02515 -0.00674 0.01135 0.10728 -0.04485 79 2PZ -0.01145 -0.07041 0.05615 -0.05258 0.00842 80 3S 0.09982 0.59112 -0.20948 1.96569 -0.41944 81 3PX 0.22266 0.36647 -0.05755 0.03484 0.22964 82 3PY 0.14205 -0.12725 -0.15762 0.25238 -0.23524 83 3PZ -0.14332 -0.20938 0.12007 -0.45218 0.15488 84 4XX 0.00539 0.00764 0.00520 -0.01340 0.00625 85 4YY -0.01249 -0.00990 -0.00271 -0.00884 0.00052 86 4ZZ -0.00082 -0.00722 -0.00114 0.00667 0.00136 87 4XY 0.01644 0.00186 -0.00327 0.01232 -0.00577 88 4XZ -0.00434 -0.01247 0.00704 0.00679 -0.01360 89 4YZ -0.00194 0.01390 0.00839 -0.01403 0.00485 90 13 H 1S 0.02611 -0.05120 -0.01231 -0.00971 0.02752 91 2S -0.11226 -0.58012 0.34364 -1.25594 0.35502 92 14 C 1S -0.01672 0.06922 -0.00119 0.05882 0.00285 93 2S -0.01837 -0.10604 -0.02163 -0.08215 0.02323 94 2PX 0.05377 0.05862 -0.00218 -0.14341 0.02568 95 2PY -0.08146 0.04095 0.01384 0.01810 -0.02119 96 2PZ 0.06066 -0.15484 -0.00035 0.20186 -0.09486 97 3S 0.43878 -1.14374 -0.04313 -0.88041 -0.23638 98 3PX -0.04001 0.22067 0.00933 -0.40568 0.19412 99 3PY -0.19476 -0.08624 0.01770 -0.10084 -0.10294 100 3PZ 0.16543 -0.41341 -0.09299 0.88207 -0.28486 101 4XX -0.00147 -0.00231 -0.00950 0.00403 -0.00135 102 4YY -0.00065 0.00586 0.00065 0.01145 0.00124 103 4ZZ -0.00864 0.00731 -0.00130 -0.00590 0.00719 104 4XY 0.00060 0.00679 0.00674 -0.00363 0.00238 105 4XZ -0.00041 0.00437 -0.00033 0.00433 -0.00286 106 4YZ -0.00056 -0.01290 0.00214 0.00157 -0.00639 107 15 H 1S -0.02668 0.08627 0.00643 -0.00924 0.03772 108 2S -0.44564 1.17858 0.10172 -0.59953 0.41625 109 16 H 1S -0.01359 -0.02752 -0.02020 0.05103 -0.02116 110 2S -0.20304 -0.06354 -0.02806 1.37535 -0.38257 36 37 38 39 40 V V V V V Eigenvalues -- 0.23663 0.29427 0.31095 0.37081 0.37669 1 1 C 1S -0.01450 0.02707 -0.01722 -0.05511 -0.03706 2 2S -0.01115 -0.00035 -0.00224 -0.04142 0.00835 3 2PX -0.07808 0.04320 -0.03389 0.03237 0.08242 4 2PY -0.10502 -0.14228 0.08692 -0.05335 -0.00781 5 2PZ 0.02619 -0.06279 0.01348 -0.02778 -0.01966 6 3S 0.37149 -0.66590 0.34800 2.59926 1.74918 7 3PX -0.12019 -0.36918 0.21398 2.30657 1.60359 8 3PY -0.29999 -1.22945 0.80824 0.39884 0.25444 9 3PZ -0.17708 -0.20377 0.05610 -0.98133 -0.73006 10 4XX -0.00384 0.00474 -0.00003 -0.02652 -0.01204 11 4YY 0.00488 -0.00113 0.00196 0.02706 0.01793 12 4ZZ -0.00888 -0.00011 -0.00449 -0.00893 -0.00518 13 4XY 0.00284 0.01836 -0.01760 0.00253 -0.00447 14 4XZ 0.00469 0.00584 -0.00078 0.00683 0.00281 15 4YZ -0.00870 -0.01333 0.00875 0.01004 0.00849 16 2 H 1S -0.03813 -0.04280 0.04326 0.05905 0.06849 17 2S 0.02290 0.98737 -0.58713 0.59696 0.47772 18 3 H 1S 0.00857 0.03121 -0.02803 0.11413 0.06931 19 2S -0.56130 -0.87011 0.54487 0.26143 0.25606 20 4 C 1S 0.00812 -0.06494 0.04853 0.04261 0.02648 21 2S -0.06829 0.07239 -0.04531 -0.06263 -0.00924 22 2PX 0.02746 -0.02616 0.03918 0.23123 0.15601 23 2PY 0.03914 0.30101 -0.20372 0.08896 0.04031 24 2PZ 0.05131 0.08944 -0.01654 -0.12212 -0.06096 25 3S 0.01950 1.65203 -1.39703 -2.33065 -1.46606 26 3PX 0.17492 -0.08085 -0.03317 2.23835 1.68362 27 3PY 0.19699 1.69021 -1.33064 0.58665 0.55073 28 3PZ 0.38484 0.62308 -0.18338 -0.89792 -0.59727 29 4XX -0.00772 0.00651 -0.00949 -0.00314 0.00315 30 4YY 0.00830 -0.00409 0.00943 -0.01751 -0.00574 31 4ZZ -0.00736 -0.00387 -0.00076 0.00547 0.00230 32 4XY -0.01061 0.00518 -0.00844 -0.01118 -0.00215 33 4XZ 0.00846 -0.00271 -0.00178 0.00919 -0.00165 34 4YZ -0.01365 -0.00889 -0.00727 -0.00114 -0.00674 35 5 H 1S 0.01976 -0.02587 0.01655 -0.02255 -0.04027 36 2S 0.31567 0.97131 -0.59847 -0.46069 -0.33856 37 6 C 1S 0.08872 0.05142 -0.03712 0.01021 0.00771 38 2S -0.04982 0.00475 -0.00883 -0.01061 -0.02411 39 2PX -0.21654 0.02753 -0.14000 0.06354 -0.05801 40 2PY -0.02633 0.17080 -0.06881 0.14256 0.10398 41 2PZ -0.22337 -0.06394 -0.15065 0.07050 0.01533 42 3S -1.87181 -1.53873 0.99342 -0.55149 -0.16816 43 3PX -1.24763 0.80046 -0.81696 -0.65674 -0.15405 44 3PY 0.27198 1.21360 -1.15222 0.63777 0.70508 45 3PZ -0.90767 -0.39539 -0.49290 0.49925 0.10002 46 4XX 0.01996 -0.01325 -0.00646 -0.00461 -0.00645 47 4YY -0.00110 0.02231 -0.01857 0.01769 0.00656 48 4ZZ -0.00257 -0.00008 0.01788 -0.01397 0.00200 49 4XY -0.00123 0.02121 -0.00301 -0.00109 -0.00450 50 4XZ 0.01890 0.01104 0.00733 -0.00111 0.00097 51 4YZ -0.01046 0.00156 0.00598 0.00287 0.01456 52 7 H 1S -0.04014 -0.08973 -0.02236 -0.03126 -0.00096 53 2S 0.22792 0.07734 0.03372 -0.77042 -0.58486 54 8 H 1S -0.03774 -0.03517 0.04121 -0.03345 -0.03454 55 2S -0.30262 -0.45034 -0.32717 0.29496 -0.13719 56 9 C 1S -0.09690 0.02688 0.04139 -0.00560 0.01291 57 2S 0.04835 -0.00989 0.02531 -0.03603 -0.05473 58 2PX -0.23755 -0.05370 -0.17842 0.06369 -0.11655 59 2PY 0.03429 0.05288 0.08733 0.03134 0.07059 60 2PZ -0.17609 0.11704 0.01126 -0.05231 0.17924 61 3S 2.07341 -0.77577 -1.25355 0.66948 -0.26919 62 3PX -1.16543 -0.76712 -1.35348 0.24482 -0.35749 63 3PY -0.27484 0.32218 1.19042 -0.01515 -0.20278 64 3PZ -0.95446 0.50562 0.33894 -0.97453 0.70498 65 4XX -0.02000 0.00026 0.00409 0.00718 -0.00278 66 4YY 0.00806 0.00725 0.00323 0.01477 0.00105 67 4ZZ -0.00654 -0.00287 0.00063 -0.01964 0.00328 68 4XY 0.00699 -0.02589 -0.00376 0.00087 -0.00926 69 4XZ -0.01466 -0.00864 -0.01519 0.01383 -0.01253 70 4YZ -0.01031 -0.00134 0.02539 -0.00368 0.00157 71 10 H 1S 0.04528 -0.01371 -0.06499 0.01011 -0.01824 72 2S 0.12841 -0.24051 0.26840 0.68112 -0.69676 73 11 H 1S 0.05015 -0.06941 0.00791 0.04892 -0.02261 74 2S 0.01461 -0.09392 -0.15735 -0.11616 0.08052 75 12 C 1S 0.02595 -0.05115 -0.06157 -0.03091 0.03208 76 2S -0.00129 0.03541 0.07623 -0.01054 -0.05644 77 2PX 0.09354 -0.06926 -0.13762 0.13504 -0.13724 78 2PY 0.04983 0.07359 0.00843 -0.11690 0.27207 79 2PZ -0.01296 0.19512 0.28256 0.04289 -0.03244 80 3S -0.61524 1.30661 1.84051 1.43766 -2.18635 81 3PX 0.51703 -0.45117 -0.85355 1.06549 -1.29384 82 3PY 0.09423 -0.03577 0.10197 -1.54464 1.96033 83 3PZ -0.15177 1.00290 1.68583 0.35336 -0.58860 84 4XX 0.01032 -0.00022 0.00942 -0.00259 -0.00436 85 4YY 0.00660 -0.00487 0.00766 -0.00688 -0.00831 86 4ZZ -0.00965 -0.00197 -0.01130 -0.00242 -0.00669 87 4XY -0.00213 0.00223 -0.00969 0.00921 0.02353 88 4XZ -0.00502 0.00081 0.00331 -0.00629 0.01117 89 4YZ -0.01800 0.00137 -0.00798 0.00392 -0.00449 90 13 H 1S 0.01557 -0.00064 -0.00601 0.01203 -0.02333 91 2S -0.06889 0.60127 1.10039 0.20377 -0.33927 92 14 C 1S -0.01381 0.02244 0.02571 0.03771 -0.05318 93 2S 0.02522 -0.05639 0.03727 -0.01936 -0.04575 94 2PX -0.05320 0.12955 0.01579 0.05311 0.04574 95 2PY 0.07930 -0.01307 0.01426 -0.06006 0.01569 96 2PZ 0.10195 -0.07384 -0.12496 0.05503 -0.06456 97 3S 0.11315 -0.50526 -0.81847 -1.74829 2.49724 98 3PX -0.47459 0.60019 0.85851 0.71487 -1.12095 99 3PY 0.10191 -0.49118 -0.62896 -1.40193 2.00793 100 3PZ 0.31656 -0.51400 -0.72962 0.78287 -1.04415 101 4XX 0.00065 0.00449 0.01193 0.00086 0.00220 102 4YY -0.00096 0.00553 0.01366 0.01324 -0.01694 103 4ZZ -0.00273 -0.02009 -0.01677 -0.01301 0.00730 104 4XY 0.00774 -0.00388 -0.00932 -0.00184 0.00180 105 4XZ -0.00689 0.00204 0.00207 0.01474 -0.02703 106 4YZ -0.00640 0.00998 0.01178 -0.00841 0.01608 107 15 H 1S 0.00590 -0.05321 -0.04943 -0.06332 0.05874 108 2S -0.42172 0.59316 0.82392 -0.52615 0.67463 109 16 H 1S -0.00943 0.01308 0.03283 -0.06766 0.12744 110 2S 0.53090 -0.68963 -0.78950 -0.18726 0.20632 41 42 43 44 45 V V V V V Eigenvalues -- 0.49247 0.49561 0.52621 0.53931 0.55691 1 1 C 1S 0.00799 -0.00966 0.00687 0.00370 -0.01065 2 2S 0.14343 0.10847 -0.03046 0.05121 0.11218 3 2PX 0.38404 0.10422 0.16503 0.12496 0.28623 4 2PY 0.05667 0.03053 -0.21496 -0.11722 0.13081 5 2PZ -0.15398 0.02311 0.34271 -0.07022 0.44309 6 3S 0.38356 0.05370 0.07101 0.32603 -0.00915 7 3PX -0.48945 0.22882 -0.28297 0.07587 -0.13223 8 3PY -0.02119 -0.09995 0.25040 0.18452 -0.25201 9 3PZ 0.18419 -0.18312 -0.29814 0.04112 -0.57634 10 4XX 0.03727 0.00553 0.02571 0.03154 0.01763 11 4YY -0.02236 0.00904 0.00877 0.01017 -0.01725 12 4ZZ 0.00989 -0.00440 -0.02854 -0.02021 0.00256 13 4XY 0.00217 -0.01049 0.02594 0.03489 -0.06779 14 4XZ -0.02465 0.00855 0.02171 0.01356 -0.00277 15 4YZ -0.01355 0.01306 -0.00911 0.00076 0.02451 16 2 H 1S -0.05129 0.06768 -0.11496 -0.10082 0.24319 17 2S -0.09155 0.19740 -0.01445 0.07103 0.01590 18 3 H 1S -0.03231 0.00596 0.09668 0.15311 -0.22162 19 2S 0.05893 0.02347 -0.09338 -0.03648 0.09883 20 4 C 1S 0.01488 0.01524 -0.01001 -0.00213 0.02102 21 2S -0.02015 0.13322 0.02267 0.15661 0.03287 22 2PX -0.37311 0.13582 0.09003 0.07290 0.12284 23 2PY -0.28269 0.03112 -0.09519 -0.19133 0.03851 24 2PZ -0.00695 0.14989 0.32103 0.27766 0.22457 25 3S 0.32328 -0.41696 -0.14701 -0.77264 0.22038 26 3PX 1.02644 0.02754 -0.02075 0.14651 0.17818 27 3PY 0.38086 0.28678 -0.00913 0.30306 -0.02356 28 3PZ -0.21133 -0.13960 -0.10142 -0.40871 -0.15363 29 4XX 0.04297 0.02055 -0.02501 -0.00642 0.00273 30 4YY -0.03276 0.02765 -0.01374 -0.01619 0.04620 31 4ZZ -0.01466 0.00156 0.01880 0.02714 -0.00522 32 4XY 0.01409 0.01008 -0.03524 -0.04082 0.07432 33 4XZ -0.02039 -0.03096 -0.02184 -0.03160 -0.01678 34 4YZ -0.02031 0.00245 -0.00755 0.00562 -0.02416 35 5 H 1S -0.09671 0.06191 0.09190 0.14366 -0.18813 36 2S -0.27374 0.16615 -0.03013 -0.03087 0.00601 37 6 C 1S -0.00163 -0.00084 0.00911 -0.00075 -0.00294 38 2S 0.02239 -0.01119 -0.07113 -0.14686 0.15010 39 2PX -0.15788 -0.26783 0.26642 -0.11315 -0.21131 40 2PY 0.09828 -0.01174 0.11888 0.37006 -0.44420 41 2PZ 0.11781 -0.01000 0.20208 -0.07837 0.17593 42 3S -0.52726 0.15799 0.42853 0.36844 -0.35949 43 3PX -0.18627 0.48344 -0.38097 0.20466 0.17573 44 3PY 0.04627 0.14746 -0.15221 -0.75730 0.70767 45 3PZ -0.12469 0.08190 -0.32728 0.19537 -0.36827 46 4XX 0.00686 0.01903 0.05922 0.00639 -0.00916 47 4YY -0.02358 0.01920 -0.01887 -0.03450 0.05053 48 4ZZ 0.00437 -0.03267 -0.02736 0.00750 -0.02574 49 4XY -0.07491 -0.01347 -0.00503 -0.00626 -0.00740 50 4XZ -0.00631 -0.03027 0.03435 -0.00335 0.02251 51 4YZ 0.03331 0.01877 -0.00211 -0.00035 0.02465 52 7 H 1S 0.23469 0.14859 -0.00491 0.00020 0.02162 53 2S -0.24743 -0.16967 0.01788 0.01841 -0.00594 54 8 H 1S -0.08449 -0.14981 -0.14112 0.07698 -0.18972 55 2S 0.07549 -0.03784 -0.05336 0.04714 -0.02220 56 9 C 1S 0.00410 -0.01131 0.00835 0.00120 0.00580 57 2S -0.06401 0.13087 -0.05979 0.17606 -0.03501 58 2PX -0.08867 0.01853 -0.49783 0.03550 0.03898 59 2PY 0.18458 -0.23966 0.12707 -0.33946 0.01460 60 2PZ -0.00015 0.18089 -0.03676 -0.32694 -0.14102 61 3S 0.08062 -0.89333 0.15284 -0.47084 0.33251 62 3PX -0.06426 -0.02882 0.68301 -0.00547 -0.14451 63 3PY 0.00623 0.22934 -0.08424 0.79234 0.02499 64 3PZ -0.10985 0.01748 0.13358 0.49831 -0.02403 65 4XX -0.00341 -0.05171 0.01897 0.00472 0.00329 66 4YY 0.02574 -0.03153 -0.02035 -0.01427 -0.00044 67 4ZZ -0.02534 0.06920 0.00560 0.03471 0.00449 68 4XY 0.04383 0.02527 -0.00720 -0.01717 -0.02769 69 4XZ 0.00874 -0.01425 0.04674 -0.03271 -0.01271 70 4YZ 0.00402 -0.04612 -0.00426 0.02597 0.01097 71 10 H 1S -0.02608 0.33081 0.00047 0.00167 0.06695 72 2S 0.14982 -0.17372 -0.03207 0.08404 0.13421 73 11 H 1S 0.16262 -0.12939 -0.06510 -0.11562 -0.08049 74 2S -0.19188 0.11192 -0.01668 -0.07709 -0.01932 75 12 C 1S -0.01357 0.02923 -0.01722 0.00493 -0.01835 76 2S -0.20686 0.06216 -0.05203 -0.12512 0.00171 77 2PX 0.34117 0.25063 -0.05561 -0.07549 -0.07066 78 2PY 0.12779 -0.26001 -0.17262 0.16945 0.18831 79 2PZ 0.09282 0.00511 -0.08165 0.15149 0.08872 80 3S 0.61131 0.05829 -0.01999 0.63014 0.32368 81 3PX -0.21277 -0.73108 -0.13703 0.03568 0.41084 82 3PY -0.16558 0.90395 0.12368 -0.38075 -0.65339 83 3PZ 0.05178 -0.06417 -0.03481 -0.10071 0.00914 84 4XX 0.00388 0.01208 -0.03887 0.03877 0.01195 85 4YY -0.03577 0.04298 -0.00260 0.00456 -0.00925 86 4ZZ -0.02938 -0.02244 -0.00552 -0.04008 -0.00197 87 4XY 0.02200 -0.05166 0.04226 -0.03356 -0.00017 88 4XZ 0.02396 0.02229 0.02446 -0.01848 -0.00512 89 4YZ -0.00323 -0.02543 -0.01725 0.04515 0.02097 90 13 H 1S -0.04497 -0.09343 0.05595 -0.23938 -0.08423 91 2S -0.00211 -0.02696 -0.07024 0.10110 0.05193 92 14 C 1S 0.00567 -0.00025 0.00903 -0.00743 0.00153 93 2S -0.09129 0.21800 -0.06216 -0.00504 -0.09434 94 2PX 0.20319 -0.26573 -0.16306 -0.24233 0.06413 95 2PY 0.09275 0.38112 -0.21886 -0.16381 -0.14255 96 2PZ 0.05484 -0.15115 -0.24448 0.16397 0.14273 97 3S -0.06284 0.38871 0.17548 -0.33219 -0.44513 98 3PX -0.06485 0.26079 0.20819 0.36819 0.08290 99 3PY -0.32057 -0.31980 0.15098 0.17077 -0.06947 100 3PZ 0.08725 0.04088 0.33602 -0.32128 -0.05508 101 4XX -0.01125 -0.00449 0.02250 -0.03663 -0.01371 102 4YY 0.02509 0.02855 0.00056 -0.01579 -0.00981 103 4ZZ -0.02738 0.00369 -0.01982 0.03710 0.00281 104 4XY 0.00453 -0.00491 -0.03274 0.04612 0.01990 105 4XZ -0.00387 0.02128 0.00608 0.01027 -0.00143 106 4YZ 0.00698 -0.02597 0.02494 -0.02724 -0.00132 107 15 H 1S -0.09534 0.01155 -0.15211 0.23956 0.04872 108 2S -0.09274 0.03545 -0.00624 0.04917 -0.04026 109 16 H 1S 0.00866 -0.05910 0.12180 -0.22985 -0.08665 110 2S -0.05721 0.03932 -0.11148 0.05945 -0.01246 46 47 48 49 50 V V V V V Eigenvalues -- 0.57964 0.61599 0.62886 0.63968 0.66345 1 1 C 1S -0.00866 -0.00817 -0.00107 0.02752 -0.02631 2 2S 0.21649 0.35257 -0.01494 0.23800 -0.12064 3 2PX -0.02307 0.36626 -0.13141 -0.24696 -0.03749 4 2PY 0.21380 -0.11652 0.14747 -0.00546 0.17654 5 2PZ -0.46462 -0.01060 -0.18683 -0.14456 -0.55830 6 3S 0.13733 0.20516 -0.02667 -0.61732 0.60711 7 3PX 0.30460 0.00304 0.21536 0.39993 0.06515 8 3PY -0.25628 0.35296 -0.31106 0.16793 -0.22290 9 3PZ 0.31968 -0.13632 0.14176 0.07617 0.79948 10 4XX 0.00182 0.00186 0.00260 0.03979 -0.02828 11 4YY 0.01587 0.05790 -0.00444 0.06196 -0.03478 12 4ZZ 0.01331 -0.00656 0.00103 -0.01712 0.00302 13 4XY -0.00946 0.03053 -0.01513 0.01075 -0.01327 14 4XZ -0.02002 -0.00246 0.00137 -0.03629 0.03308 15 4YZ 0.00766 0.00422 0.00257 0.02353 -0.02365 16 2 H 1S 0.09326 -0.05444 0.08743 0.19300 -0.16766 17 2S 0.09044 0.01041 0.13482 0.02941 -0.11181 18 3 H 1S -0.00224 0.25263 -0.07677 0.24100 -0.17231 19 2S 0.02567 0.09255 -0.06603 0.16778 -0.07441 20 4 C 1S 0.03293 0.07089 -0.01134 -0.01386 0.02384 21 2S 0.14998 0.13808 -0.05787 0.48298 -0.19111 22 2PX -0.10281 -0.12102 0.06060 0.00112 0.25887 23 2PY 0.06892 -0.18535 0.16758 -0.04679 -0.10368 24 2PZ -0.10710 -0.09543 0.16059 -0.04582 0.40858 25 3S -0.28189 -0.45145 0.20540 -0.77336 0.14780 26 3PX 0.44800 0.74192 -0.01443 -0.18502 -0.01935 27 3PY 0.26753 0.57726 -0.10564 -0.13671 0.09365 28 3PZ -0.03883 -0.01767 -0.15550 0.19454 -0.67860 29 4XX 0.04913 0.05849 -0.00552 -0.00586 0.04503 30 4YY 0.04888 0.06966 -0.01355 0.08452 -0.03145 31 4ZZ -0.03339 -0.02712 -0.00826 -0.00241 -0.02375 32 4XY 0.01673 0.01646 -0.00571 -0.02829 0.01810 33 4XZ -0.01784 -0.06449 0.01135 -0.00814 0.00357 34 4YZ 0.00956 0.05056 -0.01655 0.01755 -0.00918 35 5 H 1S 0.10607 0.47665 -0.08100 0.13450 -0.02587 36 2S 0.07760 -0.01037 -0.08489 -0.01833 -0.06551 37 6 C 1S 0.01583 -0.02465 0.02138 0.00967 -0.01580 38 2S -0.01962 0.28834 -0.09477 -0.05243 0.16814 39 2PX -0.36203 0.09390 -0.09180 -0.10231 0.33051 40 2PY -0.24376 -0.46803 0.06121 -0.11256 -0.10970 41 2PZ -0.08174 0.02220 0.05865 0.11879 0.17513 42 3S -0.16739 -0.77437 0.41167 0.90652 -0.40697 43 3PX 0.38654 -0.45378 0.28203 0.39472 -0.79707 44 3PY 0.45090 0.89890 0.05531 -0.14395 0.31195 45 3PZ 0.18439 0.12094 -0.20836 -0.14750 -0.29357 46 4XX 0.01480 -0.01856 0.03430 0.07227 -0.00470 47 4YY -0.00005 -0.00819 0.01467 -0.01876 0.03083 48 4ZZ -0.01133 0.03061 -0.02288 -0.02627 -0.02181 49 4XY -0.00416 -0.00251 -0.01217 0.03175 -0.01756 50 4XZ 0.02308 0.00058 0.03499 0.04771 0.00508 51 4YZ 0.01079 -0.03151 0.00741 -0.00623 0.01444 52 7 H 1S 0.04287 -0.21082 0.00499 -0.06729 0.01744 53 2S 0.01067 -0.28233 0.01148 0.27271 -0.25434 54 8 H 1S -0.02337 0.10817 -0.06849 -0.03189 -0.23033 55 2S 0.11724 -0.05633 -0.02586 -0.00723 -0.03924 56 9 C 1S -0.01834 0.00812 -0.02322 -0.00325 0.02154 57 2S 0.05917 0.00859 0.23306 0.12063 -0.11177 58 2PX -0.31556 0.25166 -0.01518 -0.52622 0.00501 59 2PY 0.10695 -0.09607 -0.23361 -0.07628 0.10164 60 2PZ 0.00547 -0.02062 -0.53007 -0.21103 0.17396 61 3S 0.05534 0.26567 -0.40640 -0.16664 0.67228 62 3PX 0.43191 -0.38424 0.11336 1.16141 -0.19062 63 3PY -0.14771 0.00440 0.33271 0.22665 -0.31911 64 3PZ -0.20670 -0.30421 1.22664 0.51453 -0.66064 65 4XX -0.02602 0.03573 0.00177 0.00835 0.03669 66 4YY 0.02001 0.00632 0.01635 -0.02824 -0.02540 67 4ZZ 0.00439 -0.02121 -0.01477 0.03697 0.01524 68 4XY -0.00164 -0.00443 -0.00489 -0.03016 -0.03402 69 4XZ -0.02152 0.00410 0.03354 0.00850 0.01858 70 4YZ -0.00339 0.00351 0.01582 0.00537 -0.00303 71 10 H 1S 0.03044 -0.01822 -0.22882 0.02768 0.16998 72 2S 0.03879 0.22255 -0.32189 -0.11971 0.23357 73 11 H 1S -0.04330 0.04339 0.01071 -0.20043 -0.02348 74 2S -0.12082 -0.00140 -0.13782 -0.12328 0.28280 75 12 C 1S -0.02202 0.01868 0.04508 -0.01023 -0.02833 76 2S -0.14890 0.30299 0.12422 0.01873 0.32902 77 2PX -0.18123 -0.04175 0.48657 -0.02026 -0.12784 78 2PY -0.11869 0.00401 0.18521 0.01524 -0.07975 79 2PZ -0.09123 -0.02989 0.00760 0.05473 0.18535 80 3S 0.30114 -0.60664 -0.15020 -0.09045 -0.52608 81 3PX 0.43748 -0.00042 -0.97106 0.08006 0.37580 82 3PY -0.28512 -0.05068 -0.05693 -0.21039 -0.09284 83 3PZ 0.05484 0.14158 -0.10756 -0.25207 -0.19388 84 4XX -0.01758 -0.01466 0.01022 0.01699 -0.01262 85 4YY 0.00665 0.02648 0.00167 -0.03657 -0.00073 86 4ZZ -0.04175 0.06251 0.07039 0.01267 0.02515 87 4XY 0.04200 -0.02500 -0.05547 -0.00409 0.02265 88 4XZ 0.00163 -0.04590 -0.04851 0.04261 0.00004 89 4YZ 0.00597 -0.01926 -0.01634 0.00699 0.00339 90 13 H 1S -0.11200 0.27036 0.37719 -0.05966 -0.02867 91 2S -0.00458 0.05904 -0.05430 -0.05766 -0.03778 92 14 C 1S 0.00345 0.00418 0.00429 0.00594 0.03240 93 2S -0.19070 0.23998 0.25794 -0.06567 0.21561 94 2PX -0.35657 -0.02577 -0.15870 0.45804 0.12975 95 2PY -0.45888 0.02118 -0.07314 0.29494 -0.05420 96 2PZ -0.19146 -0.05567 -0.23869 0.24727 0.17030 97 3S -0.11549 -0.31756 -0.08520 -0.00596 -0.63947 98 3PX 0.48589 -0.06763 0.05994 -0.45474 -0.13683 99 3PY 0.19293 0.15791 0.43359 -0.41128 0.08403 100 3PZ 0.35589 0.02841 0.36658 -0.19462 -0.28603 101 4XX 0.00747 0.02393 0.00018 -0.02156 0.01800 102 4YY -0.02526 0.00085 0.02467 0.01664 0.02489 103 4ZZ -0.01846 0.02664 0.02593 -0.00083 0.04259 104 4XY 0.00209 -0.02662 -0.02620 -0.00338 -0.04781 105 4XZ 0.02077 -0.02509 -0.03782 0.00118 -0.02733 106 4YZ 0.00418 0.00106 0.01799 0.01552 -0.02488 107 15 H 1S -0.07633 0.06261 0.00156 -0.01628 0.24232 108 2S -0.09363 0.07067 -0.02990 -0.03037 0.15991 109 16 H 1S -0.05931 0.16804 0.24637 -0.00916 0.16602 110 2S -0.04775 0.05052 0.15204 -0.03405 -0.02922 51 52 53 54 55 V V V V V Eigenvalues -- 0.67698 0.68847 0.70129 0.72174 0.76126 1 1 C 1S 0.01102 -0.04473 -0.06968 0.01610 0.00765 2 2S 0.09492 0.00340 -0.31512 0.21769 -0.25686 3 2PX -0.00802 0.34160 0.34846 0.09524 -0.19889 4 2PY -0.03801 0.14527 -0.04741 0.11447 -0.15466 5 2PZ 0.15824 -0.16144 0.03240 0.08700 -0.02653 6 3S -0.30309 0.67818 0.70482 -0.17083 0.41819 7 3PX 0.08416 -0.15935 -0.61753 -0.08704 0.32645 8 3PY 0.00614 -0.28738 0.17647 -0.24070 0.24560 9 3PZ -0.04325 0.16213 -0.13198 -0.38933 0.01688 10 4XX 0.02542 -0.03856 -0.10053 0.02914 0.01489 11 4YY 0.00812 -0.03705 -0.07270 0.04029 -0.03420 12 4ZZ -0.00054 0.02168 0.02890 -0.01136 -0.00679 13 4XY 0.01615 -0.01560 -0.01837 0.00203 -0.02061 14 4XZ -0.00559 0.05369 0.08955 -0.03235 -0.01175 15 4YZ 0.02899 -0.00608 -0.04515 -0.00442 -0.00441 16 2 H 1S 0.07982 -0.16426 -0.45609 0.19545 -0.01041 17 2S 0.05875 0.04002 -0.11687 0.16328 -0.13030 18 3 H 1S 0.07061 -0.20276 -0.34368 0.07427 -0.00455 19 2S 0.02130 -0.15359 -0.04494 -0.19012 0.24303 20 4 C 1S -0.00644 0.02899 0.03308 -0.00412 -0.01141 21 2S 0.09054 -0.09161 -0.18231 0.13721 -0.41185 22 2PX 0.04967 0.32905 0.24811 -0.28669 -0.16343 23 2PY 0.02223 0.05267 0.15608 0.36821 -0.48636 24 2PZ 0.27693 0.15717 -0.57240 -0.21018 0.05152 25 3S -0.06762 -0.07301 0.01961 -0.49809 0.98441 26 3PX -0.35165 0.06036 -0.27937 0.59194 0.44385 27 3PY 0.06143 0.29755 -0.25130 -0.56279 0.99130 28 3PZ -0.58870 -0.49318 0.87643 0.52164 0.00534 29 4XX -0.02474 0.04315 0.03536 0.02140 -0.07790 30 4YY 0.00247 -0.04256 0.01003 -0.03596 0.03014 31 4ZZ 0.02372 0.01143 -0.01700 0.00560 -0.02304 32 4XY 0.00379 0.02727 -0.00966 -0.02351 0.01263 33 4XZ -0.01185 -0.04075 -0.05275 -0.00290 0.04657 34 4YZ 0.02586 -0.00926 -0.01240 -0.03542 -0.01746 35 5 H 1S 0.03654 -0.01663 0.14919 -0.05353 -0.11060 36 2S -0.01834 0.09158 0.03008 -0.03835 0.13855 37 6 C 1S 0.01592 0.01622 0.00479 0.01446 -0.03547 38 2S -0.11313 -0.03425 -0.11251 -0.03082 0.05486 39 2PX -0.36344 -0.15120 -0.18250 0.22268 -0.22463 40 2PY 0.12931 0.08066 -0.03059 0.21330 -0.20681 41 2PZ -0.41436 -0.15372 0.03244 0.33404 -0.01477 42 3S 0.12633 -0.15059 0.78499 -0.10875 -0.55670 43 3PX 0.83331 0.37527 0.43452 -0.68130 0.44176 44 3PY -0.44251 -0.03781 -0.09292 -0.35705 0.95165 45 3PZ 1.16569 0.43901 -0.11047 -1.13868 -0.30423 46 4XX -0.00956 -0.03050 0.03947 -0.01187 0.02866 47 4YY -0.01143 0.01269 -0.01327 0.02843 -0.06101 48 4ZZ 0.01765 0.02841 -0.02077 -0.00569 -0.00693 49 4XY 0.01919 -0.00394 0.01016 -0.01488 -0.00542 50 4XZ -0.03077 0.03116 0.01890 0.02224 0.01354 51 4YZ -0.00451 0.00372 0.00883 0.02533 -0.00667 52 7 H 1S 0.13212 0.01358 -0.04281 0.09036 -0.34588 53 2S 0.14298 0.04919 0.06567 0.15415 -0.07435 54 8 H 1S 0.18256 0.14443 -0.01126 -0.02029 -0.28161 55 2S 0.42546 0.19071 -0.02454 -0.30022 -0.30662 56 9 C 1S -0.01512 -0.02763 -0.00630 0.00089 -0.02976 57 2S 0.08656 0.18937 0.07879 0.00161 0.04412 58 2PX -0.14502 0.01300 -0.28925 0.19546 0.30830 59 2PY 0.05406 0.00999 -0.11371 0.05962 -0.04942 60 2PZ 0.09256 -0.32683 -0.04564 -0.26687 -0.08436 61 3S -0.57635 -0.39529 -0.30411 0.12391 -0.64351 62 3PX 0.58697 -0.12113 0.74284 -1.05375 -0.75480 63 3PY -0.15945 -0.14540 0.36842 0.08570 0.36777 64 3PZ -0.59836 0.55457 0.36564 0.87085 0.80697 65 4XX -0.06521 -0.01617 0.00103 0.03056 -0.00494 66 4YY 0.07607 0.01942 -0.01531 -0.02854 -0.03445 67 4ZZ -0.03200 -0.00995 0.01512 0.00392 0.00294 68 4XY -0.00443 0.00554 -0.00717 0.03199 0.00324 69 4XZ -0.02965 -0.01053 -0.00197 0.02686 0.05093 70 4YZ -0.01938 0.01214 0.00161 0.03290 -0.02280 71 10 H 1S 0.00667 -0.14797 -0.03079 -0.06495 -0.17361 72 2S 0.35311 -0.20758 -0.05463 -0.36372 -0.35010 73 11 H 1S 0.18083 -0.04899 -0.12863 -0.08520 -0.39857 74 2S -0.14115 -0.00709 -0.20514 0.04835 -0.02558 75 12 C 1S -0.03667 0.03818 -0.02170 -0.01136 -0.01595 76 2S 0.25874 -0.21517 0.10723 -0.00638 -0.42342 77 2PX 0.14090 -0.39601 0.19758 -0.17038 0.25040 78 2PY -0.32060 -0.26080 -0.04642 -0.53212 -0.40922 79 2PZ -0.00035 -0.38336 0.12389 -0.04686 -0.23783 80 3S -0.41172 0.27667 -0.05749 0.60440 1.09528 81 3PX 0.40723 0.50227 -0.35376 -0.14925 -0.71081 82 3PY -0.18823 0.62597 -0.13660 1.30135 0.94120 83 3PZ 0.15120 0.44624 -0.20387 0.17808 0.43671 84 4XX 0.02681 0.01517 0.00624 0.02276 -0.00477 85 4YY -0.05859 -0.00003 -0.02031 -0.00243 -0.04107 86 4ZZ 0.02756 -0.00386 0.00398 -0.04641 -0.03665 87 4XY 0.05889 -0.03765 0.01024 -0.00157 0.01643 88 4XZ -0.03037 -0.01969 0.01419 -0.02263 -0.01638 89 4YZ 0.01071 -0.02754 0.03119 0.03022 0.07188 90 13 H 1S 0.03056 0.17462 -0.11922 -0.12134 -0.16356 91 2S 0.05233 -0.06243 0.04026 -0.05807 0.05881 92 14 C 1S 0.06494 -0.03014 0.02962 0.03565 0.01942 93 2S 0.17287 -0.09097 0.07158 0.22741 -0.20157 94 2PX 0.31894 0.19329 0.07674 0.00223 0.18297 95 2PY -0.32037 0.36395 -0.12576 -0.03956 -0.14458 96 2PZ 0.12191 -0.01104 0.10581 0.11067 -0.01032 97 3S -1.09044 0.44663 -0.29375 -0.08791 0.45397 98 3PX -0.45658 -0.46416 0.02421 -0.15583 -0.32149 99 3PY 0.22720 -0.53199 0.19059 0.15339 0.26614 100 3PZ 0.00943 0.03129 -0.15985 -0.47778 -0.05881 101 4XX 0.01299 0.00812 -0.01746 0.00895 -0.01661 102 4YY 0.05527 -0.03533 0.02928 0.01772 0.00577 103 4ZZ 0.04699 -0.03036 0.03692 0.05568 0.00536 104 4XY -0.08752 0.03300 -0.03454 -0.04700 -0.01375 105 4XZ -0.04664 0.01134 -0.00633 -0.01449 0.01775 106 4YZ -0.03595 0.03301 -0.02641 -0.06508 -0.03769 107 15 H 1S 0.26906 -0.22282 0.19742 0.34645 0.08288 108 2S 0.01447 -0.13010 0.05043 0.10567 -0.11136 109 16 H 1S 0.39588 -0.08046 0.09548 0.15005 0.04643 110 2S 0.17449 0.02129 0.01273 0.00578 0.19301 56 57 58 59 60 V V V V V Eigenvalues -- 0.83443 0.84663 0.85764 0.86520 0.88733 1 1 C 1S 0.00489 0.00960 -0.00545 -0.00567 -0.00385 2 2S 0.01263 -0.11748 0.16994 0.15602 0.23763 3 2PX 0.11403 0.17583 0.03564 0.06355 -0.00297 4 2PY -0.13199 -0.54047 -0.05516 -0.82145 0.02052 5 2PZ -0.10235 -0.16877 -0.06882 -0.30175 0.00441 6 3S 0.41132 0.67046 -0.40058 -0.76365 -0.93029 7 3PX -0.16482 -0.14726 -0.18368 -0.39029 -0.22751 8 3PY 0.60002 1.46489 0.30057 2.02983 0.00314 9 3PZ 0.13525 0.40149 0.21003 0.82510 0.17198 10 4XX 0.02312 0.00346 0.00638 0.00813 -0.01217 11 4YY 0.00802 -0.01662 0.01144 -0.02171 0.02016 12 4ZZ -0.02572 -0.00006 0.00330 0.02726 0.01873 13 4XY -0.00893 -0.03542 -0.00788 -0.08909 0.00638 14 4XZ -0.00419 -0.02688 0.00052 -0.02886 0.00431 15 4YZ 0.01150 0.03978 -0.00287 0.01829 -0.00031 16 2 H 1S 0.13056 0.31816 -0.00375 0.29693 -0.07795 17 2S -0.47946 -1.11475 -0.20148 -1.43626 0.06699 18 3 H 1S -0.05924 -0.13763 -0.06889 -0.37605 0.01090 19 2S 0.22919 0.81202 0.22987 1.54033 0.09022 20 4 C 1S 0.00966 0.00485 0.01250 0.00186 0.01394 21 2S 0.13350 -0.06060 0.14942 0.32105 0.09456 22 2PX -0.08349 -0.13451 0.07555 0.19853 0.12342 23 2PY 0.27883 0.19151 0.13499 0.11941 0.01507 24 2PZ 0.04869 0.02016 0.03672 -0.02380 -0.03557 25 3S -0.80047 0.00005 -0.49975 -0.71067 -0.08662 26 3PX 0.45597 0.68073 -0.34554 -0.86621 -0.78796 27 3PY -1.26572 -0.91556 -0.71386 -1.03850 -0.25503 28 3PZ -0.28815 -0.64719 -0.00043 0.16409 0.16723 29 4XX -0.00282 0.00033 0.01381 0.02490 0.03508 30 4YY 0.01603 -0.01525 0.01917 0.02764 0.01168 31 4ZZ -0.01365 -0.00004 -0.00877 -0.00087 -0.00838 32 4XY -0.00435 0.05852 -0.00688 0.05687 -0.00575 33 4XZ -0.03938 0.01546 -0.02066 0.02055 -0.00717 34 4YZ -0.04720 -0.03750 0.00407 -0.00889 0.01941 35 5 H 1S 0.04418 -0.10064 0.07203 -0.11319 0.05687 36 2S -0.60604 -0.49820 -0.18643 0.25801 0.10863 37 6 C 1S -0.00354 0.00422 -0.00596 0.01261 -0.00562 38 2S 0.12787 -0.15930 0.18283 -0.19782 0.30691 39 2PX 0.30692 0.26873 -0.00589 -0.14314 -0.07203 40 2PY 0.07688 -0.14594 0.17822 0.11039 0.21168 41 2PZ -0.29284 -0.65646 0.17655 0.47570 0.02897 42 3S -0.03511 1.01097 -0.27987 0.83066 -0.43901 43 3PX -1.34663 -0.59739 -0.33935 0.23475 0.20073 44 3PY -0.78581 0.49176 -0.85419 -0.72393 -0.66933 45 3PZ 0.45523 1.59963 -0.51177 -1.15719 -0.16333 46 4XX 0.02746 0.02257 -0.01619 -0.01797 0.02901 47 4YY 0.04469 0.01819 0.01719 0.01152 0.01560 48 4ZZ -0.04613 -0.04350 0.01465 -0.00660 0.00401 49 4XY -0.00350 -0.00947 0.04877 0.05387 0.04449 50 4XZ 0.01725 0.01653 -0.00368 -0.04822 -0.00118 51 4YZ 0.06612 0.03712 0.00653 -0.01982 0.00054 52 7 H 1S 0.13718 0.18918 -0.10875 -0.05151 -0.12134 53 2S -0.45420 -1.13187 0.56935 0.59818 0.59124 54 8 H 1S -0.36002 -0.23890 0.02545 0.24923 -0.00081 55 2S 0.83915 0.97218 -0.07437 -0.79000 0.20801 56 9 C 1S -0.00706 -0.00507 0.01114 0.00071 0.00754 57 2S 0.09624 0.04096 -0.18306 -0.00514 0.09360 58 2PX -0.03616 -0.10771 0.05250 0.16237 0.18526 59 2PY -0.59004 0.34847 -0.12005 -0.08316 0.52627 60 2PZ 0.33806 -0.19281 0.09873 -0.01429 -0.25295 61 3S -0.43899 0.15455 0.99674 -0.13829 -0.64257 62 3PX -0.48208 0.82520 -0.31124 -0.68581 -0.56637 63 3PY 1.92126 -0.93943 0.41416 0.20706 -0.67870 64 3PZ -1.00151 0.29206 -0.51764 0.10682 0.30705 65 4XX 0.01499 0.01823 -0.00036 -0.05473 -0.00743 66 4YY 0.01740 -0.05819 0.01160 0.03245 -0.07271 67 4ZZ -0.02654 0.04346 -0.01582 0.00628 0.09377 68 4XY 0.01186 -0.01568 -0.04564 -0.02166 -0.01210 69 4XZ 0.05498 -0.02692 -0.00799 0.00751 -0.01365 70 4YZ 0.01536 -0.00334 -0.00277 -0.02109 -0.05784 71 10 H 1S -0.27637 0.07592 0.02040 0.12960 0.40031 72 2S 1.11103 -0.50080 0.17092 -0.09887 -0.81326 73 11 H 1S 0.08959 -0.30845 0.07971 0.13629 -0.28069 74 2S -0.90282 0.64986 -0.22515 -0.03978 1.04526 75 12 C 1S -0.02513 0.00704 -0.00910 0.00189 -0.01647 76 2S 0.08129 0.07813 0.28369 -0.14141 0.42834 77 2PX 0.17133 -0.06970 -0.01179 0.01312 0.21688 78 2PY 0.06004 0.06948 0.14682 -0.09410 0.29908 79 2PZ -0.58176 0.20122 -0.15363 0.01281 -0.61316 80 3S 0.30910 -0.49340 -0.47162 0.47909 -0.54112 81 3PX -0.73007 0.19326 0.57312 0.00828 -0.43993 82 3PY -0.51320 -0.07823 -0.61227 0.23204 -0.65649 83 3PZ 2.10414 -1.00850 -0.02797 0.27943 1.76008 84 4XX 0.00748 -0.03807 0.07388 0.02566 0.03995 85 4YY -0.00482 0.05098 0.02492 -0.04991 0.07803 86 4ZZ 0.01506 -0.01797 -0.05287 0.01914 -0.03427 87 4XY 0.01736 -0.02503 -0.03443 0.01658 -0.02449 88 4XZ -0.01381 0.01121 -0.00764 -0.01852 0.04454 89 4YZ 0.02606 0.01961 0.06454 -0.02993 0.01934 90 13 H 1S -0.18318 -0.00635 -0.28607 0.13755 -0.41389 91 2S 1.28940 -0.37212 0.58232 -0.14477 1.71786 92 14 C 1S -0.00993 0.00540 -0.00260 -0.00102 0.01261 93 2S 0.00975 0.03898 0.03056 -0.10173 -0.05467 94 2PX -0.01602 0.01392 0.52735 -0.03834 -0.19854 95 2PY -0.09840 0.13314 -0.11418 -0.10533 0.05813 96 2PZ 0.33600 -0.22712 -0.82089 0.13988 0.20167 97 3S -0.69115 0.27364 -0.47406 0.03560 -0.41153 98 3PX 0.49242 -0.10595 -1.16362 -0.00392 0.74486 99 3PY -0.06221 -0.05121 0.06282 0.10445 -0.35077 100 3PZ -1.00184 0.57624 2.05239 -0.28572 -0.69529 101 4XX -0.00075 -0.00766 -0.04783 0.01218 0.00645 102 4YY -0.00023 -0.02545 -0.00490 0.01522 -0.02999 103 4ZZ -0.00350 0.03934 0.05120 -0.04509 0.00315 104 4XY 0.02460 -0.00755 0.06189 -0.00642 0.00278 105 4XZ 0.03047 -0.00021 0.02972 -0.01498 -0.03436 106 4YZ 0.00642 -0.02228 -0.07637 0.02746 0.01212 107 15 H 1S -0.20017 0.22279 0.30973 -0.16837 -0.05592 108 2S 0.73260 -0.54169 -1.54953 0.35433 0.42530 109 16 H 1S -0.00574 -0.06662 -0.39671 0.12757 0.27670 110 2S -0.36077 0.21542 1.67554 -0.19564 -0.79473 61 62 63 64 65 V V V V V Eigenvalues -- 0.89636 0.92169 0.92668 0.93622 0.96698 1 1 C 1S 0.01128 -0.00300 0.00459 0.01988 -0.01304 2 2S 0.15538 0.37496 0.28896 -0.55402 0.68310 3 2PX 0.13985 0.08737 0.00939 0.34975 -0.44587 4 2PY 0.21194 0.09228 -0.02585 0.11219 -0.12078 5 2PZ -0.01590 0.00468 0.03478 -0.14898 0.18034 6 3S -1.09497 -0.99198 -0.54142 0.59413 -1.06125 7 3PX -0.62207 -0.37760 -0.07373 -0.76188 1.02110 8 3PY -0.91137 -0.08818 -0.37494 -0.31308 0.05098 9 3PZ -0.00591 0.13760 -0.15493 0.37137 -0.48585 10 4XX -0.02859 0.00551 0.04400 -0.09606 0.09676 11 4YY 0.04583 0.03099 -0.02200 0.06419 -0.06046 12 4ZZ -0.01460 0.00558 0.02555 -0.05489 0.07049 13 4XY -0.02863 0.00149 -0.05303 -0.00880 0.02266 14 4XZ 0.00757 0.00423 -0.02618 -0.00353 -0.00091 15 4YZ 0.02994 0.01324 0.02268 0.04058 -0.06265 16 2 H 1S 0.06210 -0.02303 0.10279 0.35179 -0.45927 17 2S 0.19569 0.04341 0.05859 -0.69311 1.20936 18 3 H 1S 0.21017 -0.01435 -0.13685 0.43466 -0.39030 19 2S -0.62807 0.01745 0.11891 -0.91544 0.92098 20 4 C 1S -0.01025 0.02161 -0.02035 -0.01243 -0.01325 21 2S 0.58676 0.22753 0.16666 -0.09012 0.25465 22 2PX 0.49196 0.14978 0.08952 0.26155 -0.10699 23 2PY -0.44478 0.16028 -0.38758 -0.07331 -0.23530 24 2PZ -0.42321 -0.01381 -0.18822 -0.03830 -0.03815 25 3S -0.84561 -0.42984 -0.00121 0.39879 -0.65038 26 3PX -1.55418 -0.70533 -0.11897 -0.79832 0.57294 27 3PY 1.12240 -0.76409 1.32841 0.10739 0.87705 28 3PZ 1.21753 0.05256 0.45918 0.24699 0.02842 29 4XX 0.08344 0.03638 0.01382 0.03894 0.01053 30 4YY -0.00385 0.02256 -0.03796 -0.05805 -0.02834 31 4ZZ 0.03200 -0.00934 0.02826 0.01332 0.02541 32 4XY 0.05552 -0.01132 0.07200 0.00995 0.01773 33 4XZ -0.01687 -0.04878 0.02903 0.01806 0.02541 34 4YZ -0.06915 0.00278 -0.06863 0.00022 -0.02624 35 5 H 1S -0.42244 0.09479 -0.50104 -0.14287 -0.18766 36 2S 1.97398 -0.15807 1.32075 0.48822 0.57658 37 6 C 1S 0.00466 0.00105 0.00209 0.02057 0.01286 38 2S 0.11613 0.39780 0.22893 -0.66895 -0.39446 39 2PX 0.23155 -0.01599 -0.16095 0.10411 0.14431 40 2PY 0.05800 0.34500 0.19166 -0.26930 -0.28587 41 2PZ -0.21146 -0.08040 0.04907 0.20230 -0.05920 42 3S -0.71026 -0.55570 -1.01360 1.60915 0.66502 43 3PX -0.25952 -0.35154 0.62948 -0.01507 -0.03964 44 3PY -0.37469 -1.05566 0.08010 0.38085 0.88676 45 3PZ -0.05121 0.12321 0.07634 -0.41310 0.13099 46 4XX 0.00540 0.05095 -0.02615 -0.06969 -0.03393 47 4YY 0.03915 0.02375 0.00738 -0.04289 -0.01198 48 4ZZ -0.03788 0.00664 0.05116 0.04031 0.00009 49 4XY -0.03284 0.06042 -0.00776 -0.03611 -0.06664 50 4XZ -0.02955 0.03199 0.10339 -0.01518 -0.02495 51 4YZ 0.07541 0.03019 -0.03142 -0.02766 0.02804 52 7 H 1S 0.26276 -0.19283 -0.28868 0.26345 0.39495 53 2S -0.28195 0.60943 0.69481 -0.49739 -1.10083 54 8 H 1S -0.24965 -0.17989 -0.00474 0.48140 0.13492 55 2S 0.58870 0.66040 0.03293 -1.11328 -0.33473 56 9 C 1S 0.00481 -0.01837 -0.01269 -0.01738 0.00198 57 2S -0.22682 0.59898 0.47543 0.36998 0.04647 58 2PX 0.15527 0.21984 -0.22494 0.01326 -0.01853 59 2PY -0.13886 0.30135 0.01051 0.13649 0.02343 60 2PZ -0.19664 0.22184 0.39671 0.12488 -0.13606 61 3S 0.69188 -1.02853 -0.61267 -1.14830 -0.31865 62 3PX -0.64793 -0.45740 0.89245 -0.12440 -0.05841 63 3PY 0.28494 -0.56195 -0.21084 -0.21212 -0.05684 64 3PZ 0.32758 -0.40602 -1.03898 0.01319 0.47749 65 4XX -0.04957 0.09308 0.12117 0.03725 -0.01407 66 4YY -0.00188 -0.02972 0.00853 -0.02133 -0.01045 67 4ZZ 0.02015 0.02272 -0.05697 0.00493 0.02163 68 4XY -0.02176 -0.07988 -0.00498 0.00657 0.01671 69 4XZ 0.01995 0.01606 -0.02475 -0.02587 -0.01879 70 4YZ -0.03853 -0.03695 0.04871 0.02061 0.02386 71 10 H 1S 0.23163 -0.15385 -0.47678 -0.21872 0.03170 72 2S -0.55236 0.32721 1.28062 0.30034 -0.32438 73 11 H 1S 0.12341 -0.46668 -0.10610 -0.23500 -0.04534 74 2S -0.20339 1.21117 0.21710 0.52842 0.04851 75 12 C 1S -0.00883 0.01235 0.02353 -0.00371 0.00050 76 2S -0.01748 -0.09910 0.28494 0.25346 0.31254 77 2PX 0.04450 0.15771 -0.22753 0.20242 0.00472 78 2PY -0.14103 -0.17116 0.18342 -0.00385 -0.05604 79 2PZ 0.07266 0.35406 -0.09992 -0.15538 -0.12196 80 3S -0.05762 -0.19041 -0.33061 -0.56294 -0.48788 81 3PX -0.19073 -0.20364 0.89821 -0.57619 -0.32875 82 3PY 0.47049 0.59929 -1.01336 0.20166 0.33289 83 3PZ -0.20751 -0.95559 0.13556 0.40196 0.32122 84 4XX -0.00396 -0.05663 -0.01785 0.01350 0.01752 85 4YY -0.03003 -0.02752 0.06442 0.03180 0.02920 86 4ZZ 0.02522 0.06412 0.01389 -0.01719 -0.01591 87 4XY 0.02678 0.02292 -0.04742 -0.01611 -0.02005 88 4XZ -0.03028 -0.04752 0.00348 0.00725 -0.00580 89 4YZ 0.01039 0.02106 -0.02101 0.04026 0.00637 90 13 H 1S 0.11346 0.27326 -0.01592 -0.22784 -0.08081 91 2S -0.30429 -0.99364 0.26577 0.63299 0.38761 92 14 C 1S 0.00656 -0.01932 0.01006 -0.00453 -0.00860 93 2S -0.45991 0.19963 0.33741 0.32146 0.67228 94 2PX 0.06275 0.20343 -0.24817 0.07903 0.11556 95 2PY -0.14068 -0.34919 0.25398 -0.17614 -0.22108 96 2PZ -0.11273 0.10782 -0.09030 0.06140 0.07992 97 3S 1.09535 0.05636 -1.08950 -0.36822 -1.09337 98 3PX -0.34976 -0.56350 0.54163 -0.04149 -0.17509 99 3PY 0.43169 0.85375 -0.75956 0.35418 0.45624 100 3PZ 0.26423 0.00259 0.34782 -0.24608 -0.35390 101 4XX -0.00472 0.04859 -0.00400 0.01246 0.03313 102 4YY -0.01896 0.05353 -0.04080 0.03721 0.06042 103 4ZZ -0.04083 -0.06263 0.07466 0.00120 0.00041 104 4XY -0.01950 -0.01084 -0.00847 -0.00088 -0.00186 105 4XZ 0.00061 0.06933 -0.04675 0.04755 0.05549 106 4YZ 0.00679 -0.00137 -0.01364 -0.03019 -0.02437 107 15 H 1S 0.01411 -0.39503 0.26371 -0.15590 -0.23934 108 2S -0.24292 0.54083 -0.44982 0.37330 0.75991 109 16 H 1S 0.12845 -0.30762 0.16812 -0.21046 -0.30965 110 2S 0.04357 0.76174 -0.29577 0.37551 0.66564 66 67 68 69 70 V V V V V Eigenvalues -- 0.97775 1.00067 1.07855 1.13996 1.15137 1 1 C 1S -0.01055 -0.00250 -0.01500 -0.02987 -0.00291 2 2S 0.41977 0.36109 -0.75114 -1.16087 0.02130 3 2PX -0.12497 0.13807 -0.00299 -0.17464 0.01119 4 2PY 0.07063 0.12985 0.16346 -0.04234 0.01936 5 2PZ 0.06142 -0.03869 0.05715 0.08132 -0.00049 6 3S -0.34512 -0.07341 4.00893 4.54136 -0.47784 7 3PX 0.45018 -0.00303 1.07711 1.65327 -0.17187 8 3PY -0.08128 -0.67325 -0.44526 -0.27514 -0.12598 9 3PZ -0.14367 -0.02859 -0.78975 -0.82709 0.15161 10 4XX 0.03920 -0.00036 0.06797 0.00151 -0.04301 11 4YY -0.00745 0.00763 -0.10756 -0.15786 0.02278 12 4ZZ 0.02670 0.04750 -0.03921 0.01104 0.01091 13 4XY 0.02314 -0.03775 -0.02653 -0.01666 0.00907 14 4XZ -0.01058 -0.04842 -0.02862 -0.02590 -0.02559 15 4YZ -0.03017 0.02764 -0.00441 -0.04043 0.00371 16 2 H 1S -0.21484 0.16464 0.08574 0.05261 -0.01622 17 2S 0.60527 0.12892 -0.07284 -0.02105 0.03241 18 3 H 1S -0.22865 -0.24228 -0.21383 -0.25299 -0.01942 19 2S 0.30248 -0.09529 -0.54550 -0.35123 -0.07993 20 4 C 1S 0.01327 0.00575 0.00965 0.02494 0.02170 21 2S 0.38453 0.12926 0.50790 1.11057 0.45020 22 2PX 0.05852 0.16221 -0.37550 -0.16465 0.24043 23 2PY 0.14704 0.02286 -0.09254 -0.14270 0.02742 24 2PZ 0.14182 0.05998 -0.00410 0.09915 0.00192 25 3S -1.23097 0.10849 -3.07265 -3.76631 -0.97762 26 3PX 0.23844 0.40520 2.39317 1.69373 -1.07248 27 3PY -0.67404 0.34704 0.38951 1.66051 -0.31147 28 3PZ -0.49039 -0.47570 -0.71573 -0.49273 0.18763 29 4XX 0.03788 0.06236 -0.04576 -0.00867 0.04664 30 4YY 0.00501 -0.03165 0.02828 0.12146 0.06643 31 4ZZ -0.00341 -0.00857 0.03376 0.01647 -0.04467 32 4XY -0.02731 0.04608 -0.02016 -0.00292 -0.01294 33 4XZ -0.02273 0.02870 -0.01431 0.03083 -0.00311 34 4YZ 0.03414 0.04746 -0.02754 0.07481 0.08280 35 5 H 1S 0.12715 -0.09387 -0.11585 0.22508 0.20605 36 2S -0.48433 -0.00662 -0.19295 0.63313 0.22812 37 6 C 1S 0.02001 -0.00110 0.01123 0.02098 -0.02824 38 2S -0.46292 -0.00761 0.03542 0.49355 -0.33458 39 2PX 0.27611 0.23078 0.14607 0.07929 0.06683 40 2PY -0.17535 0.03967 0.07228 -0.05541 -0.02670 41 2PZ 0.02975 -0.17738 -0.02578 -0.01372 -0.08343 42 3S 1.29994 -0.07398 -0.84446 -1.07158 1.36901 43 3PX -1.20107 -0.87656 -1.30495 0.32970 -0.06462 44 3PY -0.01838 0.77260 -0.51209 0.83166 -0.15499 45 3PZ 0.15859 0.91953 0.68660 0.13480 -0.08495 46 4XX -0.03815 -0.09087 -0.02326 0.05999 0.01160 47 4YY -0.01743 0.03340 -0.06971 0.08323 0.05842 48 4ZZ 0.02467 0.05426 0.10208 -0.04978 -0.12915 49 4XY 0.00197 0.00801 0.08837 -0.02768 -0.02590 50 4XZ -0.01472 0.10239 0.00502 0.02027 -0.02278 51 4YZ -0.00736 -0.17061 0.01723 -0.04187 -0.03417 52 7 H 1S 0.22127 -0.62380 -0.11585 0.03642 -0.02066 53 2S -0.89356 -0.12967 -0.07297 -0.07866 -0.30319 54 8 H 1S 0.35196 0.24600 0.35046 -0.04113 -0.26066 55 2S -0.43947 -0.06672 0.27994 0.18026 0.10327 56 9 C 1S -0.02122 -0.00863 0.00179 0.04362 -0.00589 57 2S 0.43967 -0.56901 0.04844 0.68973 -0.01288 58 2PX 0.13698 -0.15078 -0.02081 0.02921 0.18657 59 2PY 0.01557 -0.06054 -0.28751 0.21498 0.09679 60 2PZ 0.23575 -0.15819 0.01614 -0.10748 0.05343 61 3S -1.01514 1.17600 0.95931 -2.36894 -0.04093 62 3PX -0.49946 0.50284 0.17593 -0.50858 -0.32777 63 3PY 0.25604 -0.36684 1.37678 -0.86675 -0.43737 64 3PZ -0.71264 0.32303 -1.44711 0.88779 0.17661 65 4XX 0.06502 0.05452 0.06317 0.02388 -0.06621 66 4YY -0.01570 -0.02357 -0.08139 0.09890 0.02469 67 4ZZ -0.01594 -0.11023 0.04380 -0.00966 0.01772 68 4XY -0.01902 0.11980 -0.03969 0.04085 0.06644 69 4XZ -0.00536 -0.04080 -0.06629 0.04415 0.03442 70 4YZ -0.01723 -0.05830 -0.15436 0.09741 0.08562 71 10 H 1S -0.23694 0.02434 0.52672 -0.12087 -0.23778 72 2S 0.89801 -0.48959 0.35625 0.02343 0.02764 73 11 H 1S -0.31192 0.28415 -0.30338 0.31462 0.11424 74 2S 0.51447 -0.55402 -0.31710 0.55647 0.18102 75 12 C 1S -0.01125 -0.01149 -0.00891 0.00359 -0.03765 76 2S -0.38791 -0.03515 -0.39772 0.32240 -1.18128 77 2PX 0.22412 0.36250 -0.12814 0.08050 -0.09681 78 2PY -0.01043 -0.19327 0.10854 -0.15231 0.22548 79 2PZ 0.04376 0.09976 -0.04106 -0.00651 0.02514 80 3S 0.61208 -1.20850 1.78328 -1.09807 4.51051 81 3PX -0.47902 -1.14537 1.11958 -1.17283 1.30228 82 3PY 0.06193 1.08226 -1.82009 1.83601 -1.27188 83 3PZ 0.01429 -0.83108 0.41090 -0.06233 -0.47215 84 4XX -0.04036 -0.08214 -0.10733 0.08698 0.06085 85 4YY -0.00007 0.06344 0.07868 -0.02035 -0.03451 86 4ZZ -0.00674 -0.04954 -0.01265 -0.04207 -0.14524 87 4XY 0.02799 0.05318 0.00574 0.02008 -0.00548 88 4XZ -0.02049 0.05113 -0.00796 -0.03572 0.09609 89 4YZ 0.06051 0.04384 0.02915 -0.01191 -0.01321 90 13 H 1S -0.04759 -0.26649 0.10343 -0.07465 -0.43233 91 2S -0.01697 -0.10352 0.05301 0.04566 -0.58885 92 14 C 1S 0.01004 -0.00218 0.01220 -0.01132 0.03005 93 2S -1.00882 -0.06788 0.49260 -0.28538 1.05841 94 2PX -0.07015 -0.02783 0.11805 -0.05038 -0.04217 95 2PY 0.17916 -0.07350 -0.06281 -0.01672 0.12149 96 2PZ -0.11616 0.13682 -0.09876 0.03193 -0.12812 97 3S 2.05960 1.48114 -3.01434 2.29310 -4.19477 98 3PX 0.15306 -0.01253 -0.03540 -0.16357 0.19015 99 3PY -0.21637 0.73433 -0.53903 0.69068 -1.20960 100 3PZ 0.32580 -0.56727 1.08957 -0.79783 1.45426 101 4XX -0.03664 0.01501 0.07297 -0.01341 0.06051 102 4YY -0.09270 0.01038 -0.05153 0.03018 0.02881 103 4ZZ -0.00411 -0.00970 0.02543 -0.04525 0.04994 104 4XY 0.00037 -0.04465 -0.02644 0.02746 0.00113 105 4XZ -0.02654 0.07537 -0.00709 0.02862 -0.11451 106 4YZ 0.00150 -0.03322 0.06528 -0.06087 0.06330 107 15 H 1S 0.29883 -0.08293 -0.16046 0.07162 -0.13970 108 2S -1.00932 0.36432 0.01294 0.09432 -0.11675 109 16 H 1S 0.32468 -0.14821 0.26474 -0.18310 0.33546 110 2S -0.73137 -0.05562 0.51403 -0.15036 0.52939 71 72 73 74 75 V V V V V Eigenvalues -- 1.23595 1.27712 1.38496 1.42064 1.47722 1 1 C 1S -0.00011 -0.00594 0.01680 -0.00125 -0.00499 2 2S -0.07768 -0.16929 0.39832 0.03424 -0.21212 3 2PX -0.02190 0.01870 -0.01929 -0.01978 -0.09442 4 2PY -0.15497 -0.02171 -0.03474 0.06831 -0.03551 5 2PZ -0.03792 -0.01114 -0.05482 -0.08612 -0.05087 6 3S 0.46816 0.90803 -2.45147 0.07765 0.23426 7 3PX 0.04197 0.03003 -0.55712 -0.09946 0.10846 8 3PY 2.23252 1.55777 -1.14557 0.27872 0.25599 9 3PZ 0.60351 0.47942 -0.04070 0.12148 0.13778 10 4XX 0.00050 -0.02284 0.04404 0.25695 0.11472 11 4YY 0.01324 0.02726 0.03032 -0.03446 0.03391 12 4ZZ -0.01922 -0.02905 -0.02417 -0.22388 -0.16909 13 4XY 0.11366 0.08462 -0.09821 0.00448 -0.06629 14 4XZ 0.05924 -0.02781 0.12972 0.20554 0.11213 15 4YZ -0.03919 -0.03154 0.02084 0.17795 -0.06055 16 2 H 1S -0.48359 -0.39533 0.29335 -0.10176 -0.05357 17 2S -0.65108 -0.57683 0.47741 -0.09085 -0.14405 18 3 H 1S 0.48001 0.32526 -0.13795 0.03753 0.03302 19 2S 0.73659 0.31059 -0.06501 0.00235 0.05584 20 4 C 1S -0.01176 0.02259 -0.04812 0.01549 0.01927 21 2S 0.03536 0.61720 -0.79615 0.10769 0.39233 22 2PX -0.06348 0.05851 0.18213 -0.06724 0.05828 23 2PY 0.27415 0.16562 -0.10635 0.02987 0.01108 24 2PZ 0.09219 0.07527 -0.09939 -0.07050 0.04905 25 3S 0.27985 -2.11523 4.08298 -0.96079 -1.07685 26 3PX 0.80036 0.11627 -0.90037 -0.16365 -0.61458 27 3PY -2.13264 -2.29862 2.14194 -0.99760 -0.16199 28 3PZ -0.96124 -0.80153 1.00364 -0.25263 0.02706 29 4XX -0.02805 0.05308 -0.15068 -0.26511 -0.12196 30 4YY -0.02354 0.05837 0.03451 0.02564 0.15538 31 4ZZ 0.03657 -0.07829 0.08919 0.22902 -0.00662 32 4XY 0.10332 0.04752 -0.05975 0.07649 -0.02288 33 4XZ 0.04600 0.01819 -0.04337 -0.30898 -0.17172 34 4YZ -0.05143 0.00399 -0.12932 -0.06166 -0.18555 35 5 H 1S -0.51819 -0.38837 0.21094 -0.06297 0.13693 36 2S -0.94901 -0.49896 0.50694 -0.25521 0.26895 37 6 C 1S 0.02056 -0.00687 0.07562 -0.09155 -0.00544 38 2S 0.70296 -0.05786 0.97323 -1.07178 -0.21671 39 2PX -0.06458 -0.05226 0.13435 0.09221 -0.15255 40 2PY -0.20756 -0.09158 -0.11480 -0.04438 0.00940 41 2PZ 0.01871 0.02650 0.03578 -0.00181 0.05675 42 3S -0.11348 1.50300 -3.48698 4.35820 0.51973 43 3PX -0.31249 -1.06246 1.23918 0.20786 0.31244 44 3PY 0.27929 -0.74560 1.11035 -0.04070 -0.17026 45 3PZ 0.29966 0.19949 -0.20111 0.54234 -0.43252 46 4XX -0.07209 -0.01585 0.12873 -0.11360 -0.10930 47 4YY 0.14138 0.09024 -0.11743 -0.08261 -0.03340 48 4ZZ 0.03785 -0.06410 0.10691 0.07302 0.13179 49 4XY -0.04001 0.04895 0.00987 0.10422 0.12690 50 4XZ 0.09148 0.00995 0.04559 0.09335 0.03454 51 4YZ -0.01006 0.03595 0.06596 0.13537 0.27145 52 7 H 1S -0.03399 -0.14233 0.36753 -0.37759 0.05546 53 2S -0.09296 -0.27755 0.33918 -0.53227 0.17867 54 8 H 1S 0.12368 0.09370 0.24282 -0.23457 -0.08668 55 2S 0.18508 0.12957 0.09975 -0.34475 -0.20182 56 9 C 1S 0.02005 0.00162 0.07423 0.07484 -0.05716 57 2S 0.55893 -0.17554 0.96026 0.73446 -0.93969 58 2PX -0.00067 -0.07848 -0.07718 0.07778 0.06290 59 2PY -0.16817 0.16884 0.01721 0.12355 0.14856 60 2PZ -0.12178 0.06098 -0.11955 -0.01280 -0.00989 61 3S -0.49075 -1.41792 -3.78814 -3.27952 2.78979 62 3PX 0.04476 -0.80339 -1.03500 0.60606 0.34082 63 3PY -0.17654 0.76407 0.31879 -0.53304 -1.19297 64 3PZ 0.22646 -0.38193 0.84544 0.47106 0.22352 65 4XX 0.09555 -0.03690 0.11967 0.02613 0.06568 66 4YY -0.00556 0.06580 0.07863 0.10477 0.06839 67 4ZZ -0.00787 -0.07599 -0.08091 -0.03484 -0.21757 68 4XY 0.05453 -0.02403 0.07074 -0.03618 -0.05757 69 4XZ -0.07701 0.08010 0.09962 -0.03492 -0.13130 70 4YZ 0.02775 -0.09128 -0.10048 -0.05353 -0.08745 71 10 H 1S 0.04901 0.14392 0.22184 0.23751 -0.33762 72 2S 0.07294 0.36956 0.13078 0.08135 -0.56353 73 11 H 1S 0.19640 -0.05656 0.36080 0.31917 -0.04614 74 2S 0.04959 -0.00531 0.22626 0.50883 0.04891 75 12 C 1S -0.00924 -0.02368 -0.04802 0.00081 0.02788 76 2S -0.01339 -0.83640 -0.81157 0.04528 0.24795 77 2PX 0.00711 0.17246 0.09764 -0.01769 0.07088 78 2PY -0.07400 0.05270 0.03611 -0.03363 0.04110 79 2PZ 0.19249 -0.27247 -0.05801 -0.01635 0.06594 80 3S -0.02745 2.85156 3.44026 -0.04892 -1.65249 81 3PX 0.17119 -1.17708 -1.32751 -0.52382 0.70524 82 3PY 0.57765 -0.51093 0.62303 0.58125 0.10443 83 3PZ -1.51703 2.89967 1.36157 -0.00444 -1.29561 84 4XX -0.01789 -0.05037 -0.12296 0.13016 -0.14187 85 4YY 0.08235 -0.01631 0.14219 -0.19508 0.24743 86 4ZZ -0.09299 0.02101 -0.05872 0.07826 -0.10611 87 4XY 0.00557 0.06967 0.13019 -0.08072 0.07208 88 4XZ -0.00476 0.00450 0.02953 0.12738 -0.28209 89 4YZ 0.07658 -0.05681 0.07727 0.04266 -0.08334 90 13 H 1S -0.36652 0.48362 -0.00922 -0.04306 -0.17634 91 2S -0.58391 0.79284 0.15991 0.03958 -0.42330 92 14 C 1S -0.00278 0.01328 0.01254 -0.00321 -0.00726 93 2S -0.16048 0.43030 0.31336 -0.05346 0.01278 94 2PX 0.05053 -0.08123 0.01288 -0.05955 -0.01942 95 2PY -0.02330 0.04840 0.04924 -0.00976 0.13271 96 2PZ -0.03434 0.06985 0.00211 -0.01448 0.07057 97 3S 0.90069 -2.15437 -1.09974 0.62614 0.71805 98 3PX -0.78482 1.58743 0.65111 -0.03524 -0.24798 99 3PY 0.40658 -0.77144 -0.25308 0.18218 0.03205 100 3PZ 0.99385 -1.73316 -0.75297 -0.22861 0.31684 101 4XX 0.05734 -0.01677 0.09209 -0.16735 0.25789 102 4YY -0.02801 -0.04343 -0.12665 0.18604 -0.28593 103 4ZZ -0.04648 0.11097 0.07608 -0.01918 0.02058 104 4XY -0.04530 0.07836 0.02364 0.07706 -0.13432 105 4XZ 0.03506 -0.00127 0.09490 -0.04687 0.03297 106 4YZ 0.03071 -0.07439 -0.00810 0.04751 -0.15113 107 15 H 1S -0.28423 0.54400 0.25693 0.01360 -0.16244 108 2S -0.40169 0.77821 0.42409 0.03200 -0.18654 109 16 H 1S 0.28589 -0.42929 -0.13781 -0.02076 0.04131 110 2S 0.36635 -0.58043 -0.10913 -0.05217 -0.05105 76 77 78 79 80 V V V V V Eigenvalues -- 1.51541 1.57223 1.63060 1.68438 1.70977 1 1 C 1S 0.00117 0.00100 0.00158 0.00189 -0.00784 2 2S -0.11637 -0.07173 -0.14354 0.02711 0.04379 3 2PX -0.04620 -0.06085 -0.08635 0.00856 0.06990 4 2PY -0.07642 -0.05298 -0.04383 0.01019 0.08447 5 2PZ 0.06700 0.03382 -0.08227 0.03964 -0.00921 6 3S -0.18426 -0.60950 0.15765 -0.18216 0.77712 7 3PX -0.00160 -0.29592 0.25441 -0.05508 0.22193 8 3PY 0.07527 0.13110 -0.06782 -0.12900 0.05642 9 3PZ 0.01993 0.12063 0.01876 -0.11353 -0.08537 10 4XX -0.14264 -0.04035 0.16241 -0.18155 0.04001 11 4YY 0.12465 -0.06548 -0.15421 -0.28780 0.08399 12 4ZZ 0.01014 0.08876 0.00003 0.47286 -0.12982 13 4XY -0.06902 0.14081 0.02513 0.28891 -0.14752 14 4XZ -0.14260 -0.02674 0.26652 -0.08155 -0.03858 15 4YZ -0.28727 0.18489 0.14794 0.47271 -0.11174 16 2 H 1S 0.01651 -0.00824 0.07920 0.00733 -0.10908 17 2S -0.03232 -0.10524 0.00106 0.08361 0.03402 18 3 H 1S 0.00835 -0.00110 0.01059 0.01738 0.02754 19 2S 0.05558 0.01256 0.05414 -0.02959 -0.04159 20 4 C 1S 0.00430 0.00808 0.00070 0.00074 0.00353 21 2S 0.12621 0.08096 0.30899 -0.13473 -0.06400 22 2PX 0.05166 -0.00896 0.06159 -0.01681 -0.06382 23 2PY -0.02362 -0.00935 0.06862 -0.06543 -0.03514 24 2PZ 0.09362 -0.04900 -0.01428 0.01664 0.00459 25 3S -0.24852 -0.74691 -0.05721 0.43303 -0.03617 26 3PX -0.54411 -1.07065 -0.10704 0.07666 0.93536 27 3PY 0.12084 -0.61830 0.71716 0.31199 0.04369 28 3PZ 0.18677 0.50330 0.17425 0.31358 -0.46464 29 4XX 0.17482 0.06594 -0.16387 0.06349 -0.07096 30 4YY 0.12116 -0.11921 -0.10280 -0.03198 0.10921 31 4ZZ -0.28464 0.05345 0.28730 -0.02509 -0.05148 32 4XY -0.17240 0.07042 0.15995 0.06348 0.04522 33 4XZ 0.10660 -0.02447 -0.05576 0.12060 -0.02460 34 4YZ -0.25797 0.22358 0.07366 0.08971 0.06645 35 5 H 1S 0.14512 0.11732 0.15768 0.06949 -0.19403 36 2S 0.24091 0.18398 0.39437 0.07837 -0.24059 37 6 C 1S -0.00643 -0.06541 0.09224 0.01533 0.01039 38 2S -0.13283 -0.93207 1.08492 0.20070 0.17684 39 2PX -0.09684 -0.18506 -0.08873 0.09490 0.14793 40 2PY -0.00547 0.12665 -0.01121 -0.04728 -0.01414 41 2PZ -0.01798 0.10889 0.04033 0.04095 -0.01340 42 3S 0.44613 3.03719 -4.31354 -0.60856 -0.49531 43 3PX 0.59355 0.81283 -0.61577 -0.07107 -0.51250 44 3PY -0.08012 -0.82635 0.07670 0.24239 0.44163 45 3PZ -0.15682 -0.85568 -0.86214 -0.38647 0.38783 46 4XX -0.11282 -0.01892 -0.04830 -0.05230 0.13704 47 4YY -0.02332 0.13803 0.11595 -0.06533 -0.05485 48 4ZZ 0.12031 -0.17057 0.00272 0.12068 -0.08115 49 4XY 0.01747 -0.19581 -0.13339 0.20208 0.22872 50 4XZ 0.17712 -0.00766 0.02106 0.04455 -0.25426 51 4YZ 0.19275 -0.09676 -0.10563 0.21724 -0.01776 52 7 H 1S 0.09085 -0.11018 0.38959 0.13818 -0.06160 53 2S 0.12184 0.22913 0.45659 0.02321 -0.26512 54 8 H 1S -0.07835 -0.42536 0.22603 0.01830 0.13556 55 2S -0.06830 -0.52327 0.14355 -0.13658 0.11862 56 9 C 1S 0.01189 0.04610 -0.10054 -0.00003 -0.00333 57 2S 0.01726 0.53205 -1.23935 -0.03381 0.04920 58 2PX 0.07509 0.09422 0.03813 -0.08384 -0.07536 59 2PY 0.05463 0.00397 0.05962 -0.00015 0.04876 60 2PZ -0.03194 -0.02202 0.04769 -0.06576 -0.02350 61 3S -0.44773 -2.38427 4.47225 0.27168 0.25804 62 3PX -0.05719 -0.34383 -1.04760 -0.09524 0.01891 63 3PY -0.51143 0.25418 -0.12964 -0.30109 -0.49102 64 3PZ 0.25887 0.46692 -0.66753 0.48116 0.21132 65 4XX 0.23780 0.13628 0.09231 -0.01080 -0.29899 66 4YY -0.02008 -0.02026 -0.09819 0.18427 0.20427 67 4ZZ -0.22783 -0.08081 -0.06287 -0.19073 0.09523 68 4XY 0.00263 0.13832 0.12012 -0.36084 -0.26061 69 4XZ -0.13413 -0.10366 -0.06124 0.02274 0.13056 70 4YZ -0.17747 -0.07570 -0.03619 -0.18706 0.06783 71 10 H 1S 0.01919 0.15600 -0.34967 -0.06114 -0.12273 72 2S -0.14119 0.09581 -0.27847 -0.26131 -0.15666 73 11 H 1S 0.18501 0.18434 -0.36790 0.11329 0.04409 74 2S 0.22541 0.20051 -0.20548 0.00123 0.13679 75 12 C 1S 0.00446 -0.00098 0.00270 -0.00051 -0.00031 76 2S 0.01536 0.13746 -0.16209 -0.11867 0.03004 77 2PX -0.06697 -0.09094 0.03560 0.03511 0.03718 78 2PY -0.06072 0.07784 -0.02214 -0.05820 -0.02541 79 2PZ -0.02426 -0.05152 -0.04975 0.00382 0.05640 80 3S -0.08605 0.61590 -0.09779 0.02529 -0.46950 81 3PX 0.08416 -0.03087 0.60932 -0.26247 -0.10860 82 3PY 0.27583 0.01549 -0.61053 0.75158 0.75062 83 3PZ -0.26868 0.95317 -0.02151 -0.73497 -0.75945 84 4XX -0.16995 -0.31981 -0.17050 -0.02225 -0.00774 85 4YY -0.10461 0.27357 -0.05104 -0.09732 -0.00229 86 4ZZ 0.27290 0.08738 0.22236 0.09384 -0.02826 87 4XY -0.16167 0.06841 -0.13218 -0.07007 -0.01986 88 4XZ 0.20781 -0.03053 0.17562 -0.11237 -0.13644 89 4YZ 0.20797 0.20791 0.04989 0.01082 -0.03876 90 13 H 1S -0.06233 0.13926 0.00443 -0.27133 -0.20759 91 2S -0.15997 0.36885 -0.03706 -0.36970 -0.32005 92 14 C 1S -0.00179 0.00359 0.00200 -0.00886 -0.00891 93 2S 0.01032 -0.03423 0.07043 0.07467 0.00524 94 2PX -0.05263 0.12913 -0.03870 -0.09870 -0.05793 95 2PY 0.00021 0.03891 -0.05616 0.07643 0.06019 96 2PZ -0.01019 0.00895 -0.00602 0.02039 0.02194 97 3S 0.23519 -0.37332 -0.62071 0.71038 0.88117 98 3PX -0.08274 -0.01823 0.23705 -0.13295 -0.23943 99 3PY 0.04073 -0.16677 -0.24076 0.17483 0.22821 100 3PZ 0.06308 -0.22526 0.11981 0.06471 0.05838 101 4XX -0.29105 0.03424 -0.28872 -0.05459 -0.42138 102 4YY 0.16389 -0.25593 0.12685 0.01541 -0.04656 103 4ZZ 0.12827 0.24044 0.14730 0.03202 0.45311 104 4XY -0.02243 -0.12640 -0.11045 0.01040 -0.23478 105 4XZ 0.03628 0.28687 -0.01471 -0.05817 0.34302 106 4YZ 0.16064 0.17646 0.14191 -0.07565 0.31134 107 15 H 1S -0.04307 0.07653 -0.00092 -0.13533 -0.11286 108 2S -0.03791 0.07153 -0.00112 -0.01071 -0.05444 109 16 H 1S 0.01934 -0.03533 -0.05181 0.03988 0.03538 110 2S 0.00776 0.01775 -0.06836 -0.01471 0.00654 81 82 83 84 85 V V V V V Eigenvalues -- 1.80616 1.84157 1.87285 1.89302 1.94702 1 1 C 1S -0.00052 -0.01371 0.00355 0.00764 -0.01169 2 2S -0.02875 -0.03598 -0.00567 -0.04230 -0.08902 3 2PX 0.02182 0.11213 0.02480 -0.03732 -0.05706 4 2PY -0.04476 0.00757 -0.13363 -0.01676 -0.12152 5 2PZ -0.03036 -0.05796 -0.04514 0.03421 -0.00585 6 3S 0.36317 1.41430 0.08629 -0.18404 0.16864 7 3PX 0.15829 0.47088 0.07736 0.03335 -0.04510 8 3PY 0.15353 0.63574 0.13509 0.15443 -0.14951 9 3PZ 0.02767 0.00890 -0.01242 -0.02546 -0.07165 10 4XX -0.04001 0.01631 0.01603 0.06293 -0.09894 11 4YY -0.18031 -0.01518 0.03599 -0.13742 0.22093 12 4ZZ 0.22425 0.00744 -0.06447 0.05400 -0.16495 13 4XY 0.26548 0.02570 0.20823 -0.01324 0.28268 14 4XZ 0.04626 0.05526 0.12666 0.03212 -0.10024 15 4YZ 0.25203 0.05544 -0.28260 -0.21689 0.04508 16 2 H 1S 0.07409 -0.13563 0.30695 0.11881 0.10211 17 2S -0.08211 -0.15153 -0.13249 -0.06422 -0.03215 18 3 H 1S -0.04268 0.03605 -0.14344 0.13085 -0.33487 19 2S 0.05859 0.17185 0.08773 0.03972 -0.00795 20 4 C 1S 0.00124 0.00948 0.00603 0.01589 -0.02068 21 2S 0.28840 0.34269 0.34342 0.11143 -0.11999 22 2PX 0.09579 -0.01406 0.10165 -0.03330 0.05561 23 2PY 0.09057 0.08066 0.12179 0.06045 -0.05002 24 2PZ 0.07174 0.05909 -0.03148 -0.00360 -0.03059 25 3S -0.55027 -1.15562 -0.75452 -0.83521 0.70738 26 3PX 0.13046 1.14008 -0.07100 -0.38462 0.19944 27 3PY -0.29518 -0.63479 -0.75059 -0.51034 0.09234 28 3PZ -0.39434 -0.88771 -0.15807 0.10684 0.07339 29 4XX 0.04205 -0.09872 0.13790 0.13495 0.07721 30 4YY 0.06604 0.15836 -0.40448 -0.33465 -0.00600 31 4ZZ -0.10998 -0.07416 0.29879 0.19687 -0.08844 32 4XY -0.28608 -0.15952 -0.27766 0.09833 -0.22102 33 4XZ -0.04980 -0.06469 -0.04969 0.10306 -0.24415 34 4YZ -0.33671 0.05425 0.11269 -0.11342 0.18888 35 5 H 1S -0.09735 -0.40640 -0.18425 0.27215 -0.32619 36 2S -0.06813 -0.35700 -0.10958 -0.03879 -0.03565 37 6 C 1S -0.01268 0.01752 -0.03342 -0.02266 -0.01216 38 2S -0.07211 -0.25694 0.05254 -0.28139 0.41827 39 2PX -0.08837 -0.18435 -0.11843 -0.10042 0.10840 40 2PY -0.08618 -0.07565 -0.21683 -0.02640 -0.09034 41 2PZ -0.02040 -0.08410 -0.06710 -0.02664 0.06941 42 3S 0.39357 0.32615 0.92703 1.22569 -0.43981 43 3PX -0.08220 -0.25198 -0.20682 -0.07190 0.03400 44 3PY 0.20109 0.27840 0.02494 -0.55259 0.47828 45 3PZ 0.64255 0.23392 0.20803 0.12765 -0.25089 46 4XX 0.11865 0.58599 0.12209 -0.16393 -0.11368 47 4YY -0.24773 -0.32207 -0.27233 0.10092 -0.07496 48 4ZZ 0.12808 -0.23962 0.16031 0.08836 0.15736 49 4XY -0.07664 0.15879 -0.25136 -0.15131 0.00769 50 4XZ 0.15201 -0.10731 -0.02399 0.26501 -0.32245 51 4YZ 0.19769 -0.13690 -0.04268 0.03665 0.09820 52 7 H 1S -0.20845 0.05262 -0.23749 -0.08399 -0.12013 53 2S -0.16217 -0.29263 -0.09611 -0.00254 0.02315 54 8 H 1S 0.12598 0.15343 -0.14623 -0.02113 -0.15801 55 2S 0.15383 -0.08055 0.05415 0.01696 -0.03214 56 9 C 1S -0.00007 -0.00514 0.03645 -0.01759 -0.00940 57 2S -0.24027 -0.25899 -0.04165 0.14251 0.48623 58 2PX 0.16287 0.23874 -0.06299 0.18242 -0.06574 59 2PY 0.01900 -0.04227 0.10732 -0.08087 -0.06830 60 2PZ 0.10764 -0.03078 0.07523 -0.07869 -0.11571 61 3S 0.44603 0.96694 -0.88859 0.23296 -0.69506 62 3PX 0.34702 -0.36777 -0.09574 0.35285 -0.11883 63 3PY -0.22699 -0.71232 0.01125 0.12468 0.01426 64 3PZ -0.64012 0.28133 -0.06481 0.00466 0.50055 65 4XX -0.00695 0.17073 0.06139 -0.15974 -0.15987 66 4YY -0.19428 -0.11003 -0.01216 0.22493 0.04483 67 4ZZ 0.22347 -0.04039 -0.04796 -0.07086 0.08906 68 4XY 0.24216 -0.03076 -0.26818 -0.10849 0.17508 69 4XZ 0.07626 0.37922 0.05757 0.32276 -0.26216 70 4YZ 0.31401 -0.15826 0.13198 -0.23108 -0.19683 71 10 H 1S 0.06142 -0.18657 0.24369 -0.01520 -0.25590 72 2S 0.17028 -0.30107 0.04083 0.04889 0.02468 73 11 H 1S -0.02256 0.17697 0.18115 -0.19564 0.00529 74 2S 0.03994 0.13873 0.01712 -0.00111 0.05845 75 12 C 1S 0.00588 0.00482 -0.01222 0.00221 -0.02403 76 2S 0.08619 0.50158 -0.31426 0.26317 -0.15703 77 2PX 0.02382 -0.18194 0.08325 -0.03762 -0.02141 78 2PY 0.03835 0.02735 -0.03808 0.10223 0.04285 79 2PZ 0.03257 0.07523 -0.04504 0.01812 -0.08596 80 3S -0.55092 -1.34666 0.86049 -0.54510 0.69773 81 3PX 0.38817 0.37436 -0.35067 0.28458 -0.20187 82 3PY -0.59813 0.73266 0.29521 -0.06988 0.04411 83 3PZ 0.10839 -1.08965 0.23203 -0.76170 0.17668 84 4XX 0.18513 -0.31499 -0.00241 -0.02110 -0.22186 85 4YY 0.06632 0.00883 -0.13609 -0.08802 0.07056 86 4ZZ -0.25992 0.26438 0.13411 0.15026 0.08515 87 4XY 0.08354 0.04120 -0.14144 0.28855 -0.08744 88 4XZ 0.03787 0.15959 -0.27173 0.00609 0.09691 89 4YZ -0.15077 0.04882 0.13664 -0.41095 -0.33122 90 13 H 1S 0.19857 -0.29758 -0.10042 -0.40839 -0.20024 91 2S 0.11107 -0.30580 -0.03100 -0.15318 0.05330 92 14 C 1S 0.00460 -0.00936 -0.00543 -0.00161 -0.01278 93 2S -0.07421 -0.04242 0.07236 0.00285 -0.15963 94 2PX 0.04726 -0.01583 -0.05911 0.06088 0.11459 95 2PY -0.06241 0.06882 0.05310 0.04118 -0.12561 96 2PZ -0.00207 -0.08224 0.04568 -0.15772 -0.03112 97 3S -0.32033 1.12519 -0.01313 0.25548 0.18306 98 3PX 0.03484 -0.47783 0.11999 -0.16322 0.21364 99 3PY -0.06958 0.34809 -0.16023 0.07788 -0.01341 100 3PZ 0.06666 0.21309 -0.02348 0.21176 -0.30221 101 4XX -0.15339 0.16052 -0.05582 0.09935 -0.01933 102 4YY 0.00747 0.02243 -0.14156 0.01213 0.08193 103 4ZZ 0.13631 -0.18436 0.22513 -0.09682 -0.15522 104 4XY -0.12522 -0.01713 -0.00253 -0.14964 -0.30803 105 4XZ 0.20216 -0.06763 -0.12570 -0.01118 -0.20050 106 4YZ 0.19515 -0.02516 -0.13403 0.29878 0.05170 107 15 H 1S 0.07706 0.00487 -0.22815 0.20714 0.18702 108 2S -0.06782 -0.18364 0.06860 -0.18342 -0.01303 109 16 H 1S 0.00501 -0.03630 -0.01481 -0.20471 -0.32687 110 2S 0.00562 0.13714 -0.06668 0.14437 -0.11209 86 87 88 89 90 V V V V V Eigenvalues -- 1.98370 1.98757 2.05204 2.09397 2.17586 1 1 C 1S -0.00688 0.02384 0.01195 0.00317 -0.01464 2 2S -0.11479 0.21933 0.18951 0.04473 -0.11735 3 2PX -0.03583 0.16519 0.17643 0.00825 -0.03540 4 2PY -0.10912 0.08264 -0.00575 0.01649 0.03960 5 2PZ -0.02512 -0.05755 -0.07661 0.00354 -0.00149 6 3S 0.28974 -0.15058 -0.04365 -0.07550 0.83014 7 3PX 0.06541 0.11478 -0.24410 0.12666 0.16156 8 3PY -0.01147 0.56322 0.26512 0.02175 0.02128 9 3PZ -0.04747 0.05947 0.11638 0.05083 -0.15208 10 4XX -0.04065 -0.04338 -0.27711 0.24509 -0.19219 11 4YY 0.12752 -0.36396 0.31550 -0.34774 0.19763 12 4ZZ -0.11035 0.48169 0.11110 0.05614 -0.00663 13 4XY 0.23532 -0.16249 -0.05813 0.07574 -0.17609 14 4XZ -0.00852 0.19866 0.16967 0.14310 -0.31772 15 4YZ -0.09836 -0.30055 0.04450 0.05612 0.12693 16 2 H 1S 0.16136 0.10112 -0.09844 0.13162 -0.29855 17 2S -0.10445 -0.08729 -0.08606 -0.01158 0.05435 18 3 H 1S -0.22089 0.44732 -0.09329 0.15044 -0.05379 19 2S 0.02009 0.17730 0.14636 -0.01319 -0.04637 20 4 C 1S -0.00386 0.03673 0.01472 -0.00212 -0.01011 21 2S 0.11695 0.47713 0.21877 -0.11534 0.21859 22 2PX 0.05303 -0.01180 -0.13332 0.02501 0.03175 23 2PY -0.04130 0.12830 -0.02656 0.02135 0.12722 24 2PZ -0.01928 0.07151 0.01989 -0.05632 0.08771 25 3S -0.18743 -1.53196 -0.47667 0.01270 0.06774 26 3PX 0.05485 0.04765 0.24304 -0.00111 0.70778 27 3PY -0.09196 -1.00643 -0.43233 -0.18933 0.50600 28 3PZ 0.04553 -0.19384 -0.03729 -0.25672 -0.00429 29 4XX 0.05505 -0.12187 -0.27020 0.15308 -0.14104 30 4YY -0.15555 -0.14623 0.25670 0.06071 -0.05920 31 4ZZ 0.05977 0.31034 0.13430 -0.25385 0.17166 32 4XY -0.11930 0.04356 -0.16511 -0.21124 0.22244 33 4XZ -0.15585 0.26530 0.20479 -0.04019 -0.01847 34 4YZ 0.21917 -0.09312 0.20338 -0.39541 0.08160 35 5 H 1S -0.21135 0.14164 -0.21418 -0.03597 0.04673 36 2S 0.11452 -0.19414 -0.06350 -0.11538 0.10039 37 6 C 1S 0.00547 -0.04873 -0.01788 -0.02033 0.04127 38 2S 0.33547 -0.35317 -0.24652 0.08631 0.35410 39 2PX -0.07102 0.04214 0.06161 0.11406 -0.04003 40 2PY -0.08838 -0.05666 -0.00194 -0.02002 0.02752 41 2PZ -0.00295 0.02550 -0.04009 0.04376 -0.01241 42 3S -0.83387 2.02933 1.02635 0.42429 -1.72889 43 3PX -0.25553 -0.33551 0.22253 -0.12967 -0.48326 44 3PY 0.03143 -0.16095 -0.35650 -0.05010 0.86627 45 3PZ -0.34952 -0.27147 -0.32230 0.34183 -0.17798 46 4XX -0.07466 0.03749 0.01082 0.06796 -0.12458 47 4YY -0.06453 -0.25942 -0.16066 0.14457 -0.26092 48 4ZZ 0.11101 0.24696 0.15057 -0.21887 0.39238 49 4XY 0.05826 0.20930 0.14387 -0.08567 -0.00386 50 4XZ -0.09268 -0.36428 0.17524 -0.35153 -0.27050 51 4YZ 0.07264 0.00841 -0.30390 -0.22602 0.30342 52 7 H 1S 0.05600 -0.17883 0.31865 -0.19453 -0.14459 53 2S 0.15645 -0.18418 -0.00622 -0.06559 -0.07478 54 8 H 1S -0.07333 -0.42101 -0.34218 0.04369 -0.03273 55 2S 0.03601 -0.13709 -0.11593 0.07142 -0.02489 56 9 C 1S -0.05562 -0.00224 0.01960 -0.00504 -0.05210 57 2S -0.54330 0.20157 0.08030 0.11515 -0.31299 58 2PX 0.01615 -0.02367 0.07988 -0.10059 -0.06703 59 2PY -0.01061 -0.00302 -0.00981 0.07568 0.00783 60 2PZ -0.05933 -0.00557 0.00081 -0.05111 -0.10341 61 3S 2.61020 -0.53458 -0.55750 -0.13658 1.98741 62 3PX 0.24468 0.01042 0.18250 0.34998 -0.06360 63 3PY -0.37497 -0.30879 0.55430 0.12164 -0.56596 64 3PZ -0.10578 0.23749 0.20875 0.25029 -0.50293 65 4XX 0.00151 -0.09281 0.24891 -0.18441 0.07654 66 4YY 0.23871 -0.08560 0.03964 0.37047 -0.06964 67 4ZZ -0.19687 0.16803 -0.28652 -0.19715 -0.02182 68 4XY -0.02938 0.07209 0.20780 0.20068 0.11706 69 4XZ 0.01432 -0.21949 -0.18715 -0.17534 0.05897 70 4YZ -0.19598 -0.12783 -0.11913 -0.06908 0.41066 71 10 H 1S -0.23766 -0.26721 0.16375 0.01607 0.05215 72 2S -0.24587 0.05772 0.04881 -0.06336 -0.07928 73 11 H 1S -0.28952 0.15580 -0.17165 -0.32932 -0.11365 74 2S -0.08888 0.19050 -0.14248 0.01306 0.02473 75 12 C 1S 0.03788 0.00105 0.00476 0.00786 0.03155 76 2S 0.40465 -0.05130 0.17063 0.27546 0.29843 77 2PX -0.08054 -0.01652 -0.03085 0.04205 0.19100 78 2PY -0.00191 0.04155 -0.04391 -0.11176 -0.20688 79 2PZ 0.12495 -0.02878 -0.03259 0.08121 0.02784 80 3S -1.59244 0.16740 0.08122 -0.29117 -1.05148 81 3PX 0.60561 0.02471 -0.20729 -0.23432 0.35773 82 3PY -0.25942 -0.15591 -0.12290 0.26275 0.09283 83 3PZ -0.88797 0.36134 0.16537 -0.39475 -0.54989 84 4XX 0.22453 -0.03996 0.23642 0.02204 -0.05962 85 4YY 0.08055 0.12013 -0.08372 -0.12519 -0.14160 86 4ZZ -0.27368 -0.09585 -0.11365 0.19463 0.33175 87 4XY 0.26962 -0.04000 0.19538 0.18912 0.23207 88 4XZ 0.20339 0.18253 -0.33908 -0.18029 0.08963 89 4YZ 0.16908 0.02176 -0.19722 0.16249 0.18767 90 13 H 1S 0.22484 0.16474 -0.04551 -0.15435 -0.13892 91 2S -0.23461 0.13578 0.13718 -0.04127 -0.07036 92 14 C 1S 0.02404 0.00314 0.00063 0.01127 0.01756 93 2S 0.23241 -0.01821 0.03400 0.13465 0.18302 94 2PX -0.12973 0.02040 0.00147 -0.05106 -0.06762 95 2PY 0.13867 -0.03507 0.02966 0.11421 0.09518 96 2PZ -0.00464 0.03975 -0.04011 -0.05570 -0.09742 97 3S -0.23744 -0.25351 -0.07434 0.18830 0.02263 98 3PX -0.30160 0.14725 0.13584 0.01206 0.06931 99 3PY 0.21013 -0.08565 -0.05223 -0.04917 -0.18255 100 3PZ 0.38194 -0.24252 0.02845 0.19059 0.15666 101 4XX 0.00961 0.04161 -0.17512 0.04229 0.28342 102 4YY 0.22795 0.02939 0.08581 -0.06291 -0.20940 103 4ZZ -0.18864 -0.10804 0.13917 0.14712 0.04644 104 4XY 0.41423 -0.02630 0.02474 0.23215 0.12669 105 4XZ 0.45140 0.09349 -0.16714 -0.23788 -0.18515 106 4YZ 0.06778 -0.05636 0.20993 0.15584 0.33582 107 15 H 1S 0.12400 0.12549 -0.03030 -0.11164 0.09212 108 2S -0.07800 0.05447 0.01672 -0.03365 -0.10807 109 16 H 1S 0.49327 0.02140 -0.13807 -0.08525 -0.20557 110 2S 0.13809 -0.12100 0.02651 0.08005 0.05502 91 92 93 94 95 V V V V V Eigenvalues -- 2.19320 2.23498 2.24568 2.33389 2.36186 1 1 C 1S -0.01041 0.01307 -0.02734 -0.02960 -0.01378 2 2S -0.08504 0.11286 -0.14147 -0.23081 -0.05641 3 2PX -0.08825 0.01011 -0.05760 -0.02881 0.03337 4 2PY -0.00769 -0.01429 0.04129 -0.04190 0.00245 5 2PZ 0.02019 -0.01387 0.03935 0.02992 -0.03912 6 3S -0.29889 -0.89709 0.40394 0.80274 0.22134 7 3PX 0.15403 -0.05030 0.16115 0.43885 0.20275 8 3PY 0.01725 -0.20013 0.22371 0.25237 0.33856 9 3PZ -0.15816 -0.03823 0.02130 -0.02171 -0.09220 10 4XX 0.17168 0.20068 0.19892 0.32149 0.14322 11 4YY -0.34756 -0.38929 -0.06658 -0.04732 -0.24474 12 4ZZ 0.06518 0.15390 -0.21357 -0.32968 0.07810 13 4XY 0.05606 0.17061 -0.30244 0.04858 -0.00300 14 4XZ -0.32881 0.07100 -0.36414 -0.07663 -0.32810 15 4YZ -0.24787 -0.32446 0.27470 0.18898 -0.05388 16 2 H 1S 0.09750 0.37004 -0.42059 -0.16082 -0.08557 17 2S 0.07678 0.06048 0.04913 -0.01318 -0.02663 18 3 H 1S 0.20317 0.17656 0.13548 -0.04942 0.17272 19 2S -0.00092 -0.02023 0.00216 0.09505 0.09478 20 4 C 1S -0.02867 -0.01968 -0.01303 0.00489 -0.01884 21 2S -0.37917 -0.45786 0.04734 0.08227 -0.12357 22 2PX 0.24183 0.13465 0.19818 0.13028 0.21602 23 2PY 0.01960 -0.11986 0.27974 0.07239 0.12986 24 2PZ -0.05354 -0.09486 -0.01722 -0.08032 -0.07552 25 3S 0.93725 1.13154 0.12725 -0.56772 -0.02015 26 3PX -0.18652 -0.35033 -0.04697 0.04608 0.10454 27 3PY 0.28449 0.23302 0.12285 0.15680 -0.16492 28 3PZ 0.35166 0.27267 0.01833 -0.11348 0.10796 29 4XX 0.04519 0.01485 0.10969 0.18804 -0.13710 30 4YY -0.17782 0.09322 -0.19688 -0.09040 0.07208 31 4ZZ -0.01755 -0.17293 0.03449 -0.18721 -0.05944 32 4XY 0.24213 0.03033 0.11097 -0.05044 -0.00460 33 4XZ -0.25914 -0.19748 0.08258 0.10685 -0.15815 34 4YZ 0.17555 0.21828 -0.15530 -0.10854 -0.00501 35 5 H 1S 0.01137 -0.17805 0.24296 0.09163 -0.06693 36 2S 0.03663 0.09129 -0.09168 0.06402 -0.09129 37 6 C 1S 0.02612 0.01948 0.00490 0.00193 0.00799 38 2S 0.08208 0.01123 0.12501 0.16752 0.04252 39 2PX -0.04994 0.02261 -0.02822 -0.07461 0.03172 40 2PY -0.00238 0.03371 -0.03643 -0.08197 0.05069 41 2PZ 0.00855 -0.02705 0.00896 -0.02240 -0.02607 42 3S -0.62818 -0.58152 -0.03234 -0.25634 -0.23735 43 3PX 0.25216 0.09927 0.39161 0.40527 0.11641 44 3PY 0.35301 0.06978 0.40773 0.18550 -0.20150 45 3PZ -0.36524 -0.13329 -0.04074 -0.45237 -0.37597 46 4XX 0.17636 0.01575 0.32450 -0.21668 -0.14259 47 4YY -0.12207 0.08910 -0.33717 -0.18460 -0.25385 48 4ZZ -0.04724 -0.09111 0.01110 0.35068 0.40256 49 4XY 0.17645 0.27077 -0.28787 0.23824 0.14153 50 4XZ 0.00043 0.06150 -0.19715 0.08445 0.06163 51 4YZ 0.13394 -0.00879 -0.07607 -0.49295 -0.42629 52 7 H 1S 0.12067 0.19163 -0.10518 0.44505 0.37754 53 2S 0.00546 0.06839 -0.03400 -0.01472 -0.00667 54 8 H 1S 0.06139 0.05037 -0.06145 -0.42481 -0.39055 55 2S -0.16975 -0.04722 -0.05261 -0.01070 0.05848 56 9 C 1S 0.00293 -0.00629 0.02075 -0.00881 0.00550 57 2S 0.05150 -0.14619 0.03035 -0.08487 0.07015 58 2PX 0.02277 -0.02829 -0.02090 0.02315 0.06332 59 2PY -0.05352 0.00494 0.04768 0.01270 -0.00059 60 2PZ -0.01679 -0.02029 0.00085 -0.02337 -0.03642 61 3S -0.09616 0.30180 -0.66855 0.06320 -0.07789 62 3PX -0.31856 0.06991 -0.00440 -0.26600 -0.24107 63 3PY 0.02631 -0.09115 0.06468 -0.54261 0.61271 64 3PZ 0.47037 -0.28816 0.38640 0.36531 -0.08577 65 4XX 0.23754 0.32863 0.26248 0.02229 -0.03531 66 4YY -0.24097 -0.21972 -0.03061 -0.45018 0.48494 67 4ZZ -0.01402 -0.11662 -0.22442 0.42950 -0.44915 68 4XY 0.24199 -0.12016 -0.04866 -0.23465 0.24027 69 4XZ 0.05767 -0.22343 -0.18325 -0.11186 0.18605 70 4YZ -0.23026 0.37797 -0.08515 -0.24883 0.25257 71 10 H 1S -0.11937 0.22160 0.07899 -0.42055 0.41826 72 2S -0.19694 0.01336 -0.12029 -0.05249 -0.06711 73 11 H 1S 0.09224 0.11388 0.07593 0.42711 -0.46121 74 2S -0.04282 -0.04518 -0.04018 0.06237 -0.03221 75 12 C 1S 0.00465 0.00404 -0.02286 0.01424 -0.00691 76 2S 0.21313 -0.32236 -0.37523 0.01975 -0.09036 77 2PX -0.06419 0.19182 -0.05299 0.13538 -0.15024 78 2PY -0.06500 -0.10770 0.06456 -0.14849 0.26746 79 2PZ 0.11907 -0.19149 -0.13250 0.02207 -0.02770 80 3S -0.24975 0.52001 1.01106 0.23488 0.01770 81 3PX -0.44161 0.10397 -0.28060 0.09138 0.06653 82 3PY 0.34872 -0.29679 -0.11394 0.17322 -0.00179 83 3PZ -0.06940 0.18717 0.16407 0.16235 0.20936 84 4XX 0.22584 -0.05270 -0.06822 0.24203 0.03694 85 4YY 0.13067 -0.07299 0.10559 -0.16983 -0.23174 86 4ZZ -0.30007 0.16025 -0.11509 0.06134 0.10090 87 4XY 0.19950 -0.02712 -0.03594 0.00805 -0.13156 88 4XZ -0.05888 -0.17522 -0.32769 0.12106 0.15300 89 4YZ 0.01441 -0.13574 -0.20016 -0.02082 0.00387 90 13 H 1S 0.16149 -0.19552 -0.14854 0.02770 0.04693 91 2S -0.01500 0.08509 0.01211 0.01360 0.00514 92 14 C 1S -0.01657 0.02273 0.00838 0.01671 -0.02381 93 2S -0.11260 0.14189 0.06986 0.12092 -0.10648 94 2PX 0.00176 0.01258 0.02093 -0.03533 -0.02510 95 2PY -0.01629 0.01301 0.03090 -0.01441 -0.00500 96 2PZ 0.04349 -0.06087 0.00633 0.01265 -0.03031 97 3S 0.77957 -0.83526 -0.50134 -0.33584 0.28819 98 3PX 0.03360 0.25021 0.13773 0.20444 -0.33154 99 3PY 0.11923 -0.17115 0.07498 -0.33663 0.21829 100 3PZ 0.00793 -0.13046 -0.09289 -0.20139 0.00090 101 4XX -0.35055 0.24107 -0.17995 0.24429 0.05245 102 4YY -0.03081 0.16556 0.45966 -0.34782 -0.11729 103 4ZZ 0.39526 -0.37611 -0.30310 0.13250 0.01138 104 4XY -0.00400 0.01476 0.06573 0.06039 -0.28611 105 4XZ -0.38605 0.14200 0.17592 0.06097 0.21975 106 4YZ -0.06618 0.38402 0.05071 0.16417 -0.34172 107 15 H 1S -0.37640 0.46776 0.23353 0.09020 -0.12311 108 2S 0.04323 0.00681 0.06844 0.05499 0.02902 109 16 H 1S -0.16812 -0.06218 0.15830 -0.08447 0.10265 110 2S -0.03333 0.00020 -0.02085 -0.12034 0.08134 96 97 98 99 100 V V V V V Eigenvalues -- 2.43014 2.48742 2.50199 2.57080 2.61742 1 1 C 1S -0.00498 0.00909 0.03478 -0.03283 0.01318 2 2S -0.01704 0.05302 0.09347 -0.00048 -0.00209 3 2PX -0.03785 -0.01190 -0.08246 0.17669 -0.12795 4 2PY 0.02287 -0.00638 -0.03095 0.04005 0.00838 5 2PZ -0.07962 0.05378 0.05495 -0.02982 0.02611 6 3S 0.16346 -0.26409 -1.38160 1.15013 -0.34938 7 3PX -0.02595 -0.09031 -0.39055 0.47314 -0.23367 8 3PY 0.07319 -0.09985 -0.24471 0.10309 -0.29963 9 3PZ -0.18493 0.07141 0.15414 -0.13988 0.02249 10 4XX -0.43537 0.12147 0.05668 0.26922 -0.28566 11 4YY 0.09534 -0.05398 -0.19669 0.08504 0.16441 12 4ZZ 0.32645 -0.06862 0.21207 -0.40948 0.10500 13 4XY 0.13234 -0.23259 -0.29038 0.38473 0.12494 14 4XZ -0.43263 0.16847 0.21056 0.01680 0.14821 15 4YZ -0.16015 0.07520 -0.00365 -0.02388 -0.00546 16 2 H 1S -0.01340 -0.04671 0.04561 0.07981 0.12281 17 2S -0.00189 0.06176 0.13582 -0.05911 0.01119 18 3 H 1S -0.04407 0.09489 0.25466 -0.25517 -0.13090 19 2S 0.00899 -0.04245 -0.02904 0.04824 -0.08453 20 4 C 1S 0.00898 -0.01611 -0.07125 0.05063 -0.00415 21 2S -0.00744 -0.12520 -0.15398 0.06771 0.03835 22 2PX 0.02133 -0.06301 0.02601 0.10460 -0.18021 23 2PY -0.04413 0.02922 0.13498 -0.09525 -0.09056 24 2PZ 0.06954 0.01594 0.01310 -0.08396 0.05642 25 3S -0.23935 0.75359 2.28650 -1.70496 0.43227 26 3PX 0.10184 0.13461 -0.35245 0.39552 -0.06041 27 3PY -0.11701 0.19395 0.69953 -0.37514 0.11140 28 3PZ 0.07420 -0.02073 0.37217 -0.28221 0.10187 29 4XX -0.43639 0.24065 0.05376 0.06532 0.01711 30 4YY 0.03263 -0.06836 0.37404 -0.25585 0.02891 31 4ZZ 0.42514 -0.12613 -0.48933 0.15329 -0.01835 32 4XY 0.05747 -0.02390 0.04570 0.07461 0.12985 33 4XZ -0.41378 0.13142 -0.19182 0.53441 -0.15238 34 4YZ -0.30116 0.27670 0.35090 -0.05095 -0.27146 35 5 H 1S 0.03922 -0.10552 -0.26018 0.25417 0.10576 36 2S -0.05509 -0.02648 0.23124 -0.21970 -0.02862 37 6 C 1S -0.02043 -0.00608 0.05911 -0.01700 0.06143 38 2S 0.05822 0.16633 0.12889 -0.15576 -0.03228 39 2PX 0.07343 0.08927 0.06039 -0.07897 -0.19533 40 2PY -0.05252 -0.01241 0.15899 -0.07148 0.05050 41 2PZ 0.06140 0.01616 -0.02027 -0.01392 -0.11943 42 3S 0.42426 -0.20368 -1.56825 0.79333 -1.28920 43 3PX 0.11823 0.06501 0.29214 -0.53079 -0.72932 44 3PY -0.09470 0.30581 0.65355 -0.26248 0.00292 45 3PZ 0.16295 0.16445 -0.18640 -0.12892 -0.22560 46 4XX 0.13969 0.32815 -0.25546 -0.04560 -0.36805 47 4YY 0.06575 -0.12796 -0.14334 0.10452 0.43862 48 4ZZ -0.27841 -0.28827 0.50060 -0.06711 0.08535 49 4XY -0.04718 -0.14292 -0.42045 0.49160 -0.08590 50 4XZ 0.12724 -0.01446 -0.03413 -0.08858 -0.66705 51 4YZ -0.12816 0.35473 0.08593 0.17054 -0.09124 52 7 H 1S 0.01479 -0.20008 -0.05823 0.02059 -0.16905 53 2S -0.05770 -0.01353 0.08199 -0.21774 0.08267 54 8 H 1S 0.13239 0.27368 -0.09058 -0.01016 -0.03302 55 2S 0.00932 -0.07364 -0.00486 -0.10796 0.07234 56 9 C 1S 0.04623 0.01142 0.01481 0.02282 -0.06680 57 2S -0.03028 0.05821 0.13812 0.18564 0.06177 58 2PX -0.02932 0.02741 -0.15036 -0.10784 -0.20086 59 2PY 0.09716 -0.01705 0.04674 0.06096 -0.02814 60 2PZ 0.10641 0.02738 -0.00317 0.03294 -0.15217 61 3S -1.09741 -0.21044 -0.55237 -0.94320 1.35379 62 3PX -0.12214 0.18755 -0.46662 -0.58359 -0.55025 63 3PY 0.21393 0.20677 0.24843 0.41710 0.09141 64 3PZ 0.32616 0.20847 0.13434 -0.00398 -0.34496 65 4XX -0.14165 0.16081 -0.10054 0.02492 0.66046 66 4YY -0.03352 0.06289 -0.17732 -0.06672 -0.55097 67 4ZZ 0.30562 -0.23461 0.28175 0.03136 -0.30390 68 4XY 0.16176 0.17594 0.22169 0.54036 -0.13675 69 4XZ -0.11805 -0.23783 0.29060 0.24853 0.38136 70 4YZ -0.29607 -0.17824 -0.18997 0.03461 -0.03848 71 10 H 1S -0.20340 0.01754 -0.10979 0.08668 0.14140 72 2S 0.07155 -0.03430 0.08733 0.14703 -0.09698 73 11 H 1S 0.08008 -0.10295 0.07513 -0.08094 0.11968 74 2S -0.00728 -0.12748 -0.07977 0.10226 -0.13386 75 12 C 1S -0.03916 -0.01135 -0.05199 -0.05576 0.01598 76 2S -0.13896 0.06408 -0.10127 -0.14286 -0.15692 77 2PX 0.02621 0.03858 -0.07431 -0.07375 -0.09992 78 2PY -0.02624 0.01532 -0.00797 0.04902 0.17121 79 2PZ 0.06280 0.04052 0.12018 0.09740 -0.05985 80 3S 1.53425 0.11286 1.68162 1.73418 -0.60007 81 3PX -0.17933 -0.04100 -0.09112 -0.17240 -0.05997 82 3PY -0.07360 0.13512 -0.17979 -0.19487 0.20923 83 3PZ 0.52395 -0.00482 0.41409 0.63836 -0.25489 84 4XX 0.08939 0.53902 -0.20151 -0.21250 0.27391 85 4YY -0.28842 -0.63247 -0.03106 -0.07351 -0.31195 86 4ZZ 0.21731 0.02629 0.22747 0.26689 0.06141 87 4XY -0.28442 -0.20883 -0.16059 -0.25976 0.20469 88 4XZ -0.19920 0.20663 -0.28011 -0.28783 -0.01251 89 4YZ -0.12036 -0.17746 -0.17575 -0.17508 -0.10680 90 13 H 1S -0.18467 -0.02793 -0.25608 -0.24343 -0.07743 91 2S 0.16238 0.00133 0.11993 0.22990 -0.04895 92 14 C 1S 0.02896 0.00154 0.02859 0.02640 -0.01993 93 2S 0.12708 -0.01843 0.10963 -0.00987 0.02321 94 2PX -0.00275 -0.05976 0.03897 0.06882 -0.10237 95 2PY -0.06230 -0.07352 -0.05822 -0.08919 0.11554 96 2PZ 0.01811 -0.03754 0.02885 0.02343 -0.08911 97 3S -1.01646 0.05602 -1.09448 -0.99807 0.60898 98 3PX 0.25545 -0.13186 0.23980 0.17257 -0.28279 99 3PY -0.36637 -0.06290 -0.32948 -0.26546 0.32679 100 3PZ -0.06835 -0.03888 0.14986 0.09052 0.03988 101 4XX 0.17473 0.35704 -0.11834 -0.06881 -0.07183 102 4YY -0.19850 -0.50277 0.01276 0.00880 0.03827 103 4ZZ 0.06755 0.15443 0.14827 0.13719 0.03319 104 4XY 0.22527 -0.17414 0.40536 0.31615 -0.22221 105 4XZ 0.22908 0.25025 0.14417 0.16066 0.19189 106 4YZ 0.03723 -0.01675 -0.11047 -0.13471 -0.22392 107 15 H 1S 0.09818 -0.00205 -0.05324 -0.05401 -0.09421 108 2S 0.10277 -0.00686 0.07640 0.09097 -0.00512 109 16 H 1S 0.15251 -0.01182 0.27907 0.24701 0.07770 110 2S -0.06754 0.02536 -0.03788 -0.01395 0.07180 101 102 103 104 105 V V V V V Eigenvalues -- 2.77959 2.79512 2.87504 2.89356 4.10898 1 1 C 1S -0.01557 -0.04671 0.01654 0.01511 -0.24443 2 2S 0.07163 0.27247 -0.08900 -0.12931 1.71027 3 2PX 0.18340 0.59158 -0.20495 -0.21611 0.05577 4 2PY 0.05363 0.17350 -0.00795 0.01843 0.02492 5 2PZ -0.06280 -0.24147 0.09746 0.11437 -0.02393 6 3S 0.71778 1.90905 -0.67613 -0.39641 0.40497 7 3PX 0.40362 0.98789 -0.26067 -0.12939 -0.20323 8 3PY -0.05192 -0.01229 -0.26981 -0.38819 -0.11086 9 3PZ -0.20029 -0.49610 0.04635 -0.05535 0.07574 10 4XX 0.21278 0.56960 -0.22720 -0.25671 -0.96123 11 4YY -0.08047 -0.29681 0.23021 0.31229 -0.98240 12 4ZZ -0.11689 -0.23158 -0.00359 -0.05049 -0.94916 13 4XY 0.19171 0.49559 0.22573 0.40010 0.00155 14 4XZ -0.09673 -0.42291 0.27000 0.33188 0.00822 15 4YZ -0.07724 -0.21366 -0.06821 -0.14476 -0.01445 16 2 H 1S 0.06399 0.14151 0.16466 0.25703 0.11842 17 2S 0.08023 0.10625 0.03946 0.06992 -0.20406 18 3 H 1S -0.06663 -0.11916 -0.15621 -0.26140 0.10328 19 2S 0.01512 0.01943 -0.00181 -0.00953 -0.26455 20 4 C 1S 0.00009 0.03221 -0.05200 -0.06157 -0.24447 21 2S -0.09074 -0.21875 0.12156 0.03826 1.59957 22 2PX 0.18408 0.53986 -0.09278 -0.10441 -0.06102 23 2PY 0.06742 0.18957 0.02293 0.03969 -0.00489 24 2PZ -0.05927 -0.21986 0.05170 0.06126 0.03086 25 3S -0.13903 -1.38183 1.19639 1.44201 0.68247 26 3PX 0.64106 1.34288 -0.24820 0.07749 -0.20305 27 3PY 0.45448 0.68153 0.34428 0.70016 -0.06849 28 3PZ -0.18637 -0.44391 0.24617 0.14141 0.05752 29 4XX -0.23811 -0.84196 0.12849 0.10827 -0.90248 30 4YY 0.24448 0.73035 0.01233 0.15591 -0.91039 31 4ZZ -0.04382 0.09823 -0.31109 -0.39437 -0.93742 32 4XY 0.06861 -0.03609 0.53828 0.81231 0.04082 33 4XZ 0.22491 0.55972 -0.06070 -0.01318 -0.02876 34 4YZ 0.08950 0.08491 -0.15171 -0.18567 -0.01016 35 5 H 1S -0.00717 0.00042 0.19146 0.24940 0.13515 36 2S -0.01561 -0.02135 -0.02978 -0.06373 -0.22099 37 6 C 1S 0.01276 0.03032 0.03717 0.01859 -0.18744 38 2S 0.09228 -0.10996 -0.04592 -0.11371 1.05406 39 2PX 0.08206 0.05331 0.03648 0.20110 -0.01800 40 2PY 0.04500 0.14835 0.13499 0.23579 -0.04261 41 2PZ 0.02422 -0.01966 -0.00554 0.07024 0.01217 42 3S -0.45050 -0.68975 -0.63556 -0.40008 0.67427 43 3PX 0.00962 -0.04573 0.14381 0.57752 0.06935 44 3PY 0.49670 0.32233 0.28922 0.55642 -0.05659 45 3PZ 0.10710 0.21091 -0.10586 0.23051 -0.05978 46 4XX 0.00997 0.00175 0.09861 0.45660 -0.66537 47 4YY -0.10464 -0.01667 -0.23755 -0.53789 -0.60789 48 4ZZ 0.07170 0.11290 0.22751 0.14928 -0.71783 49 4XY -0.12282 -0.45718 -0.13014 -0.21210 0.04499 50 4XZ 0.07231 -0.13913 -0.12611 0.12239 0.06411 51 4YZ 0.11068 0.06134 -0.10177 -0.10450 -0.00205 52 7 H 1S -0.06473 -0.18307 0.00228 -0.00934 0.07785 53 2S -0.12537 0.00359 -0.01013 0.02612 -0.11830 54 8 H 1S 0.08336 0.03979 -0.08632 -0.00324 0.06704 55 2S -0.08399 0.06519 0.03429 -0.00866 -0.22037 56 9 C 1S 0.02795 -0.01986 0.04650 -0.00200 -0.16808 57 2S -0.08075 -0.01529 -0.06743 0.13449 0.98419 58 2PX -0.11378 0.01831 -0.19344 0.20195 0.00049 59 2PY 0.08852 -0.04890 0.11699 -0.09124 -0.02561 60 2PZ 0.06921 -0.03527 0.13981 -0.05660 -0.01892 61 3S -0.52096 0.70241 -1.01995 -0.00827 0.49538 62 3PX -0.16970 0.25766 -0.46966 0.60864 0.06883 63 3PY -0.07626 -0.05373 0.35894 -0.21021 0.12973 64 3PZ 0.41474 -0.25287 0.33309 0.08054 0.00461 65 4XX -0.20741 0.10567 0.00321 -0.15030 -0.55509 66 4YY -0.04520 -0.01844 0.22376 0.06554 -0.65531 67 4ZZ 0.32617 -0.11919 -0.11499 0.02541 -0.61742 68 4XY 0.22846 -0.24621 0.18612 -0.13081 -0.04117 69 4XZ 0.06855 -0.00950 0.38302 -0.44894 -0.00265 70 4YZ -0.23252 -0.02976 -0.22667 0.16943 0.03488 71 10 H 1S -0.20697 0.02151 0.03101 0.01756 0.09460 72 2S -0.07043 0.04220 0.00226 -0.06056 -0.16493 73 11 H 1S 0.05583 0.00650 -0.07027 0.00551 0.05585 74 2S -0.02513 -0.10930 -0.00045 -0.05335 -0.22618 75 12 C 1S 0.02908 -0.00465 -0.07132 0.03879 -0.16898 76 2S -0.14879 0.31036 0.04587 -0.07903 1.09807 77 2PX -0.32748 0.08876 0.05198 0.01741 -0.00235 78 2PY 0.49553 -0.19380 -0.11555 0.01921 0.00206 79 2PZ -0.15253 0.04688 0.09785 -0.05731 0.01108 80 3S -1.47990 -0.25560 1.77297 -0.77347 0.45081 81 3PX -0.93356 0.46825 -0.43896 0.16227 0.04929 82 3PY 1.33325 -0.34042 0.05471 -0.04169 -0.12418 83 3PZ -0.28501 -0.18481 0.64646 -0.39706 0.07138 84 4XX 0.24240 -0.01233 0.21157 -0.11354 -0.63722 85 4YY -0.51577 0.09206 0.18217 -0.08514 -0.63511 86 4ZZ 0.19684 -0.18787 -0.55982 0.30454 -0.64672 87 4XY 0.39372 -0.11779 -0.73293 0.40908 -0.01820 88 4XZ -0.49791 0.24033 -0.15477 0.16015 -0.03527 89 4YZ 0.72320 -0.20020 0.28012 -0.22588 0.01649 90 13 H 1S 0.02926 0.05846 0.25343 -0.16202 0.08099 91 2S -0.08908 -0.04802 -0.03943 -0.00291 -0.09040 92 14 C 1S -0.04926 0.00858 0.02095 -0.00933 -0.11826 93 2S 0.28543 -0.09043 -0.15233 0.07646 0.83528 94 2PX -0.34835 0.08499 0.10818 -0.03942 -0.02839 95 2PY 0.53975 -0.16232 -0.23683 0.10351 0.05754 96 2PZ -0.19198 0.05466 0.16233 -0.07745 -0.01352 97 3S 2.01712 -0.29891 -0.64309 0.29252 0.13491 98 3PX -0.40550 0.01533 0.35888 -0.15450 0.07641 99 3PY 0.89335 -0.20457 -0.26801 0.09995 -0.10919 100 3PZ -0.59359 0.22310 -0.25372 0.13306 -0.00567 101 4XX 0.02635 0.04278 0.30182 -0.16327 -0.45916 102 4YY 0.45069 -0.20420 -0.10758 0.01589 -0.43645 103 4ZZ -0.45250 0.12245 -0.18548 0.13308 -0.47710 104 4XY -0.69828 0.15296 -0.03849 0.06254 -0.01078 105 4XZ 0.18162 -0.08250 -0.22986 0.11515 0.01733 106 4YZ -0.17893 0.11741 0.54924 -0.31017 -0.01175 107 15 H 1S 0.16392 -0.04759 0.26526 -0.15663 0.05732 108 2S 0.10034 -0.09306 0.08141 -0.03436 -0.07713 109 16 H 1S -0.15466 -0.00461 -0.26614 0.14915 0.05250 110 2S 0.03107 0.01749 -0.02644 -0.00765 -0.13474 106 107 108 109 110 V V V V V Eigenvalues -- 4.13174 4.18470 4.33295 4.42167 4.50182 1 1 C 1S 0.21789 -0.27219 0.17119 0.11868 0.02036 2 2S -1.42506 1.65938 -0.93540 -0.62619 -0.18816 3 2PX -0.02323 -0.12673 0.24927 0.17285 0.07717 4 2PY -0.00485 -0.04445 0.06718 0.03205 -0.00545 5 2PZ 0.00358 0.05351 -0.08780 -0.07043 -0.04911 6 3S -0.85248 1.31175 -1.07492 -1.19731 -0.04737 7 3PX -0.01051 0.08108 -0.12748 -0.24561 0.05372 8 3PY 0.07870 0.04703 -0.10453 -0.16697 0.03897 9 3PZ 0.05181 -0.04089 -0.01043 0.05141 0.00638 10 4XX 0.85426 -1.17225 0.86930 0.62229 0.19582 11 4YY 0.85504 -1.03665 0.63259 0.43937 0.09332 12 4ZZ 0.83914 -1.05651 0.66635 0.45690 0.09250 13 4XY 0.01105 -0.05395 0.06625 0.02084 -0.00239 14 4XZ -0.00106 0.06262 -0.12202 -0.11484 -0.08323 15 4YZ 0.00152 0.02577 -0.03272 -0.00178 0.01624 16 2 H 1S -0.08541 0.07663 -0.03096 -0.01921 -0.03490 17 2S 0.16660 -0.27718 0.22102 0.16777 0.00204 18 3 H 1S -0.07310 0.08922 -0.05336 -0.03040 -0.00616 19 2S 0.23512 -0.23686 0.13783 0.09566 0.05869 20 4 C 1S 0.12717 0.05609 -0.27170 -0.26510 -0.11118 21 2S -0.84300 -0.30636 1.53935 1.45954 0.78732 22 2PX 0.10930 -0.20966 0.15058 0.12383 0.03548 23 2PY 0.04870 -0.08342 0.01383 -0.06021 -0.06189 24 2PZ -0.02212 0.07289 -0.09502 -0.08538 -0.02683 25 3S -0.24044 -0.24302 1.21620 2.06492 0.76564 26 3PX -0.19403 0.28572 -0.03023 -0.16276 0.14851 27 3PY -0.23725 0.17495 -0.02980 0.23041 0.23260 28 3PZ -0.01447 -0.05342 0.06198 0.18566 -0.01635 29 4XX 0.45361 0.38781 -1.25488 -1.14264 -0.55682 30 4YY 0.47902 0.12625 -0.99112 -1.13669 -0.60818 31 4ZZ 0.49268 0.22655 -1.05453 -0.98901 -0.41782 32 4XY 0.00070 -0.00955 -0.07726 -0.14530 -0.14298 33 4XZ 0.02012 -0.08751 0.13961 0.06875 0.00705 34 4YZ -0.00591 -0.01288 0.03032 0.01683 0.01853 35 5 H 1S -0.01781 -0.03013 0.07082 0.07924 -0.00017 36 2S -0.02259 0.02320 -0.26044 -0.25968 -0.04755 37 6 C 1S 0.00679 0.23118 -0.14558 0.21573 0.32810 38 2S -0.02554 -1.23475 0.55371 -1.12274 -1.82440 39 2PX 0.03478 -0.02080 -0.05723 -0.01983 0.03155 40 2PY 0.02225 -0.01249 -0.02904 -0.10834 -0.08053 41 2PZ 0.00237 -0.00572 -0.01457 -0.01126 0.03676 42 3S 0.03371 -1.06723 1.14575 -1.42477 -2.51534 43 3PX -0.21587 0.10235 0.30881 0.17760 -0.10312 44 3PY -0.10968 0.07638 -0.03167 0.18507 0.09831 45 3PZ 0.00783 0.00863 0.06412 0.05415 -0.08896 46 4XX 0.03746 0.79902 -0.52304 0.75880 1.41032 47 4YY -0.02314 0.85407 -0.34942 0.99184 1.31729 48 4ZZ 0.03168 0.86510 -0.54951 0.75993 1.24054 49 4XY -0.01623 0.00404 0.04881 0.09140 0.05752 50 4XZ 0.01109 -0.04996 -0.04352 -0.03294 0.11945 51 4YZ -0.01030 -0.00491 0.02550 0.02037 0.02031 52 7 H 1S -0.00610 -0.05317 -0.00117 -0.03361 -0.01744 53 2S -0.04191 0.24040 -0.10312 0.22507 0.38541 54 8 H 1S -0.00218 -0.07035 0.02542 -0.00387 -0.00442 55 2S 0.05214 0.23348 -0.23517 0.22181 0.34045 56 9 C 1S -0.07972 0.23189 0.15126 0.20587 -0.33154 57 2S 0.43554 -1.24190 -0.58575 -1.04793 1.84503 58 2PX 0.04634 0.02221 -0.07996 0.05022 0.00849 59 2PY -0.02096 -0.00945 -0.00228 -0.07263 0.04310 60 2PZ -0.00380 -0.00303 0.00562 -0.05391 0.08061 61 3S 0.23837 -1.06680 -1.11478 -1.46670 2.54939 62 3PX -0.16544 -0.12993 0.34355 -0.17295 -0.09136 63 3PY 0.09402 0.00601 0.08468 0.24633 -0.07043 64 3PZ -0.10418 0.05306 0.13555 0.07178 -0.07933 65 4XX -0.25992 0.80028 0.52046 0.78449 -1.47008 66 4YY -0.29274 0.88316 0.50483 0.78168 -1.24530 67 4ZZ -0.27646 0.84289 0.46212 0.80931 -1.29721 68 4XY -0.02308 0.02652 0.05466 -0.08747 0.06875 69 4XZ -0.03605 -0.03987 0.10762 -0.15764 -0.04599 70 4YZ 0.04542 -0.00531 -0.05031 0.06727 -0.04827 71 10 H 1S 0.03091 -0.06777 0.02997 -0.00314 0.00759 72 2S 0.00994 0.22978 0.12854 0.24118 -0.40051 73 11 H 1S 0.02651 -0.06161 -0.04317 -0.01237 0.01435 74 2S -0.08058 0.24864 0.12647 0.11845 -0.37020 75 12 C 1S -0.20557 0.06391 0.27615 -0.26917 0.12218 76 2S 1.31338 -0.34763 -1.53420 1.49801 -0.82856 77 2PX 0.09782 0.12004 0.06168 0.00462 -0.01796 78 2PY -0.12087 -0.17149 -0.16870 0.09168 -0.02462 79 2PZ 0.04474 0.03986 0.08818 -0.11011 0.08146 80 3S 0.59268 -0.26314 -1.48477 1.85182 -0.92717 81 3PX -0.07888 -0.22465 -0.12087 -0.26795 0.13883 82 3PY -0.01399 0.25977 0.21639 0.03352 -0.06092 83 3PZ 0.10925 -0.00471 -0.11539 0.22205 -0.18147 84 4XX -0.76512 0.23760 1.08588 -1.10499 0.61098 85 4YY -0.70296 0.32542 1.19781 -1.19983 0.56536 86 4ZZ -0.77372 0.24391 1.03918 -1.02415 0.52060 87 4XY -0.07029 -0.04913 -0.12295 0.19063 -0.14828 88 4XZ 0.01354 0.08706 0.05111 0.02706 -0.06474 89 4YZ -0.03553 -0.10643 -0.11493 -0.00959 0.07216 90 13 H 1S 0.09003 -0.03872 -0.09595 0.04429 -0.01673 91 2S -0.12670 0.04228 0.26513 -0.22022 0.04394 92 14 C 1S -0.33203 -0.23668 -0.18795 0.09443 -0.02517 93 2S 2.22523 1.43651 0.98650 -0.52412 0.19482 94 2PX -0.00627 0.06599 0.13987 -0.09762 0.01799 95 2PY 0.00751 -0.10810 -0.20542 0.16961 -0.06953 96 2PZ 0.00306 0.03179 0.07327 -0.08112 0.04849 97 3S 0.92551 1.19581 1.42737 -0.80352 0.23648 98 3PX 0.13482 -0.04933 -0.22186 0.13789 0.01349 99 3PY -0.13315 0.08805 0.22133 -0.10043 0.02289 100 3PZ -0.02308 -0.02162 0.01790 -0.04490 -0.01810 101 4XX -1.31067 -0.93916 -0.73998 0.37612 -0.09891 102 4YY -1.32254 -1.00548 -0.86996 0.50869 -0.17443 103 4ZZ -1.31024 -0.89757 -0.70670 0.39918 -0.14721 104 4XY 0.04083 0.07572 0.12174 -0.11537 0.05310 105 4XZ 0.00392 -0.03013 -0.05845 0.04466 -0.01376 106 4YZ 0.01900 0.03783 0.08315 -0.11933 0.08041 107 15 H 1S 0.14412 0.06675 0.01743 -0.02343 0.03172 108 2S -0.28194 -0.24335 -0.24238 0.14850 -0.01345 109 16 H 1S 0.12643 0.07537 0.05410 -0.02945 0.00229 110 2S -0.35512 -0.21181 -0.12543 0.07973 -0.05821 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05328 2 2S -0.06294 0.31908 3 2PX -0.00258 0.00360 0.40417 4 2PY -0.00074 0.00029 0.01220 0.40376 5 2PZ 0.00074 -0.00110 -0.03046 0.01512 0.35144 6 3S -0.16369 0.26759 0.00397 0.01235 0.00033 7 3PX 0.00679 -0.01757 0.16892 -0.00410 0.03525 8 3PY 0.00111 -0.00356 -0.00873 0.15785 -0.02403 9 3PZ -0.00308 0.00773 0.03436 -0.02337 0.22316 10 4XX -0.01766 -0.00266 0.01000 0.00256 0.00560 11 4YY -0.02084 0.00311 -0.01587 -0.01069 0.00310 12 4ZZ -0.01332 -0.01243 -0.00427 0.00589 -0.00474 13 4XY -0.00089 0.00213 0.00511 -0.01624 -0.00924 14 4XZ 0.00329 -0.00726 0.00132 -0.00956 0.00603 15 4YZ -0.00276 0.00562 -0.00642 0.00336 0.00816 16 2 H 1S -0.05956 0.11509 -0.14332 0.18245 0.12100 17 2S -0.01332 0.03441 -0.12048 0.16262 0.10519 18 3 H 1S -0.06007 0.11697 -0.10348 -0.24029 -0.02001 19 2S -0.01468 0.03781 -0.08309 -0.20918 -0.02171 20 4 C 1S 0.02060 -0.04031 -0.07822 -0.01945 0.03209 21 2S -0.04112 0.07184 0.15822 0.03871 -0.06632 22 2PX 0.07978 -0.15627 -0.19522 -0.09462 0.21930 23 2PY 0.01535 -0.02991 -0.08818 0.03411 -0.03867 24 2PZ -0.03387 0.06647 0.22072 -0.03705 0.20365 25 3S -0.00420 0.02141 0.09620 0.02016 -0.02907 26 3PX 0.01383 -0.03615 -0.01742 -0.02385 0.10408 27 3PY 0.00399 -0.01019 -0.04251 0.02056 -0.02653 28 3PZ -0.00609 0.01559 0.10113 -0.04446 0.15753 29 4XX -0.00404 0.00704 -0.00320 0.00461 -0.00810 30 4YY 0.00325 -0.00741 -0.00857 -0.00839 0.00411 31 4ZZ 0.00126 -0.00291 -0.00222 -0.00049 0.00980 32 4XY -0.00200 0.00394 0.00394 -0.01137 -0.00321 33 4XZ 0.00290 -0.00530 -0.00691 -0.00288 -0.00842 34 4YZ 0.00137 -0.00298 -0.00516 0.00443 -0.00256 35 5 H 1S 0.01383 -0.03070 -0.03518 0.00770 0.01884 36 2S 0.01738 -0.03617 -0.07151 0.02119 0.04289 37 6 C 1S -0.00408 0.00763 0.00871 0.01138 -0.00168 38 2S 0.00915 -0.01881 -0.02396 -0.02463 0.00389 39 2PX -0.01339 0.03221 0.01945 0.03055 -0.01450 40 2PY -0.00968 0.02067 0.04075 0.01454 -0.00672 41 2PZ 0.00456 -0.01100 -0.01736 -0.00113 -0.03019 42 3S 0.00865 -0.01470 -0.01962 -0.07136 -0.00952 43 3PX -0.00439 0.01088 0.00176 0.01153 0.01311 44 3PY -0.00245 0.00431 0.03110 0.01195 0.00488 45 3PZ 0.00138 -0.00329 0.00901 -0.00023 -0.00564 46 4XX -0.00124 0.00249 0.00163 0.00462 -0.00745 47 4YY 0.00072 -0.00164 0.00058 -0.00172 0.00402 48 4ZZ -0.00035 0.00066 0.00135 -0.00058 0.00239 49 4XY -0.00130 0.00265 0.00463 0.00324 -0.00295 50 4XZ -0.00007 0.00014 -0.00330 0.00130 -0.00614 51 4YZ 0.00120 -0.00251 -0.00768 0.00067 -0.00736 52 7 H 1S 0.00828 -0.01883 -0.01818 -0.01597 -0.00039 53 2S 0.00714 -0.01640 -0.03658 0.00024 0.00852 54 8 H 1S -0.00488 0.01162 0.03273 -0.00593 0.03833 55 2S -0.00819 0.01796 0.05708 0.00196 0.06048 56 9 C 1S 0.00147 -0.00324 0.00206 -0.00548 0.01339 57 2S -0.00319 0.00762 -0.00225 0.01127 -0.02695 58 2PX 0.00579 -0.01423 0.00851 -0.02264 0.05140 59 2PY 0.00120 -0.00235 -0.00041 -0.00092 0.01326 60 2PZ 0.00356 -0.00875 -0.00339 -0.00960 0.01832 61 3S -0.00752 0.01413 -0.01463 0.03833 -0.08589 62 3PX 0.00232 -0.00561 0.01319 -0.01657 0.03901 63 3PY -0.00102 0.00266 0.00065 0.00836 -0.00730 64 3PZ 0.00513 -0.01122 -0.01921 -0.01401 0.00499 65 4XX 0.00047 -0.00085 -0.00103 -0.00091 0.00010 66 4YY 0.00025 -0.00050 0.00055 -0.00052 0.00247 67 4ZZ -0.00033 0.00076 0.00112 0.00076 -0.00027 68 4XY 0.00047 -0.00095 -0.00092 -0.00125 0.00259 69 4XZ -0.00014 0.00046 -0.00006 0.00048 -0.00026 70 4YZ 0.00029 -0.00060 -0.00094 -0.00048 0.00032 71 10 H 1S -0.00096 0.00170 0.00158 0.00272 -0.00429 72 2S -0.00288 0.00605 0.02401 0.00203 0.02645 73 11 H 1S 0.00204 -0.00447 -0.00162 -0.00511 0.01616 74 2S 0.00461 -0.00995 -0.00171 -0.01893 0.04008 75 12 C 1S -0.00017 0.00013 0.00009 0.00058 0.00111 76 2S -0.00053 0.00051 0.00295 -0.00100 -0.00401 77 2PX 0.00115 -0.00135 -0.00511 -0.00114 0.00657 78 2PY 0.00199 -0.00394 -0.00195 -0.00454 0.00537 79 2PZ 0.00065 -0.00118 0.00102 -0.00220 0.00473 80 3S 0.00484 -0.00873 -0.01869 -0.00490 -0.00814 81 3PX -0.00073 0.00137 0.00049 0.00016 0.00125 82 3PY 0.00201 -0.00415 -0.00214 -0.00668 0.00617 83 3PZ 0.00062 -0.00063 -0.00098 -0.00085 0.00255 84 4XX -0.00028 0.00061 -0.00005 0.00089 -0.00149 85 4YY -0.00005 -0.00005 0.00047 -0.00044 0.00071 86 4ZZ -0.00007 0.00000 0.00037 -0.00023 0.00011 87 4XY 0.00016 -0.00039 -0.00005 -0.00035 0.00110 88 4XZ -0.00002 0.00005 -0.00018 0.00020 0.00034 89 4YZ 0.00013 -0.00033 -0.00006 -0.00042 0.00079 90 13 H 1S 0.00014 -0.00042 -0.00038 -0.00081 -0.00100 91 2S -0.00055 0.00119 0.00280 0.00087 0.00261 92 14 C 1S 0.00026 -0.00067 -0.00018 -0.00066 0.00099 93 2S -0.00063 0.00161 -0.00011 0.00135 -0.00402 94 2PX 0.00077 -0.00080 -0.00464 0.00210 -0.00112 95 2PY -0.00048 0.00186 -0.00337 0.00429 -0.00386 96 2PZ 0.00049 -0.00046 -0.00453 0.00171 -0.00355 97 3S -0.00092 0.00175 0.00438 0.00099 0.00226 98 3PX 0.00061 -0.00017 -0.00830 0.00404 -0.00832 99 3PY -0.00067 0.00190 -0.00023 0.00387 -0.00272 100 3PZ -0.00035 0.00097 -0.00206 0.00336 -0.00589 101 4XX 0.00000 -0.00006 0.00010 -0.00005 0.00004 102 4YY 0.00009 -0.00014 -0.00020 -0.00018 0.00014 103 4ZZ -0.00002 0.00004 -0.00013 0.00003 -0.00049 104 4XY 0.00005 -0.00006 -0.00033 0.00006 0.00003 105 4XZ -0.00003 0.00003 -0.00002 0.00010 -0.00012 106 4YZ 0.00004 -0.00011 0.00006 -0.00016 0.00032 107 15 H 1S 0.00000 0.00021 -0.00148 0.00059 -0.00277 108 2S 0.00036 -0.00053 -0.00168 -0.00071 0.00067 109 16 H 1S 0.00013 -0.00036 0.00133 -0.00097 0.00170 110 2S 0.00013 -0.00062 0.00326 -0.00163 0.00355 6 7 8 9 10 6 3S 0.23571 7 3PX -0.01364 0.07953 8 3PY 0.00100 -0.01153 0.06573 9 3PZ 0.00580 0.04549 -0.03033 0.15285 10 4XX -0.00167 0.00491 0.00017 0.00479 0.00066 11 4YY 0.00358 -0.00626 -0.00378 0.00089 -0.00030 12 4ZZ -0.00945 -0.00194 0.00295 -0.00447 0.00009 13 4XY 0.00168 0.00120 -0.00548 -0.00373 -0.00018 14 4XZ -0.00601 0.00217 -0.00420 0.00469 0.00007 15 4YZ 0.00472 -0.00206 0.00070 0.00420 -0.00001 16 2 H 1S 0.10229 -0.05689 0.06507 0.04607 -0.00108 17 2S 0.03014 -0.04367 0.05787 0.03814 -0.00017 18 3 H 1S 0.09372 -0.04752 -0.08953 -0.00315 -0.00502 19 2S 0.02629 -0.03529 -0.07585 -0.00580 -0.00394 20 4 C 1S -0.01247 -0.01714 -0.00579 0.00697 -0.00420 21 2S 0.04272 0.04390 0.01711 -0.01745 0.00723 22 2PX -0.14944 -0.04832 -0.04663 0.12277 0.00240 23 2PY -0.01170 -0.04380 0.02969 -0.03674 -0.00429 24 2PZ 0.06535 0.12165 -0.03934 0.16520 0.00726 25 3S 0.00024 0.02586 0.00793 -0.00157 0.00589 26 3PX -0.03572 0.00750 -0.01748 0.06707 0.00281 27 3PY -0.00058 -0.02141 0.01377 -0.02477 -0.00211 28 3PZ 0.01701 0.06677 -0.03528 0.11907 0.00443 29 4XX 0.00670 -0.00302 0.00236 -0.00615 -0.00031 30 4YY -0.00744 -0.00244 -0.00320 0.00217 -0.00006 31 4ZZ -0.00205 0.00086 -0.00112 0.00588 0.00001 32 4XY 0.00422 0.00130 -0.00421 -0.00043 -0.00019 33 4XZ -0.00409 -0.00361 0.00012 -0.00648 -0.00042 34 4YZ -0.00376 -0.00281 0.00227 -0.00298 0.00008 35 5 H 1S -0.04754 -0.01579 -0.00039 0.00722 0.00355 36 2S -0.04326 -0.02351 0.00339 0.01382 0.00155 37 6 C 1S 0.01108 0.00405 0.00399 -0.00139 0.00005 38 2S -0.02099 -0.00839 -0.00955 0.00098 -0.00029 39 2PX 0.04243 -0.00080 0.00270 -0.01381 -0.00031 40 2PY 0.01392 0.02676 -0.00282 -0.00469 -0.00118 41 2PZ -0.02366 -0.01271 0.00886 -0.03243 0.00061 42 3S -0.02087 -0.00907 -0.02417 -0.00107 -0.00093 43 3PX 0.01453 -0.00100 -0.00148 0.00602 0.00027 44 3PY 0.00171 0.01858 -0.00096 0.00390 0.00027 45 3PZ -0.01045 0.00171 0.00312 -0.00636 0.00091 46 4XX 0.00245 -0.00053 0.00247 -0.00543 -0.00012 47 4YY -0.00259 0.00066 -0.00067 0.00303 0.00028 48 4ZZ 0.00126 0.00122 -0.00105 0.00213 -0.00008 49 4XY 0.00279 0.00076 0.00138 -0.00100 0.00011 50 4XZ 0.00051 -0.00273 0.00104 -0.00455 -0.00015 51 4YZ -0.00323 -0.00419 0.00148 -0.00619 -0.00020 52 7 H 1S -0.03078 -0.00032 -0.00307 -0.00547 -0.00031 53 2S -0.02648 -0.00806 0.00276 -0.00362 -0.00032 54 8 H 1S 0.01760 0.02207 -0.01331 0.03506 -0.00002 55 2S 0.02374 0.03455 -0.01228 0.05207 0.00106 56 9 C 1S -0.00425 0.00327 -0.00305 0.00968 0.00044 57 2S 0.00722 -0.00677 0.00537 -0.02035 -0.00071 58 2PX -0.01930 0.01637 -0.00728 0.04286 0.00081 59 2PY -0.00622 -0.00070 -0.00714 0.01033 0.00038 60 2PZ -0.01048 0.00153 -0.00523 0.01912 0.00017 61 3S 0.01730 -0.02038 0.02259 -0.06306 -0.00227 62 3PX -0.00919 0.01298 -0.00720 0.03248 0.00091 63 3PY 0.00058 -0.00239 0.00137 -0.00457 0.00000 64 3PZ -0.01156 -0.00663 -0.00547 0.00474 -0.00036 65 4XX -0.00173 -0.00058 0.00007 -0.00010 0.00004 66 4YY -0.00026 0.00081 -0.00071 0.00174 0.00007 67 4ZZ 0.00120 0.00048 0.00014 0.00023 -0.00004 68 4XY -0.00083 -0.00037 -0.00073 0.00190 0.00007 69 4XZ 0.00085 -0.00026 -0.00021 -0.00030 -0.00001 70 4YZ -0.00033 -0.00023 -0.00010 -0.00012 0.00001 71 10 H 1S 0.00228 -0.00027 0.00123 0.00040 -0.00030 72 2S 0.00616 0.01368 -0.00302 0.02415 0.00069 73 11 H 1S -0.00594 0.00093 -0.00619 0.01250 0.00028 74 2S -0.00929 0.00552 -0.01319 0.02874 0.00082 75 12 C 1S 0.00384 0.00054 -0.00040 0.00005 0.00019 76 2S 0.00027 0.00268 0.00155 -0.00237 -0.00022 77 2PX -0.01391 -0.00925 -0.00047 0.01115 0.00052 78 2PY -0.02117 -0.00464 0.00640 0.00948 0.00029 79 2PZ -0.00592 0.00154 0.00284 0.00465 0.00022 80 3S -0.01136 -0.00661 0.00216 -0.00892 -0.00045 81 3PX -0.00768 -0.00475 0.00210 0.00558 0.00033 82 3PY -0.01337 -0.00272 0.00084 0.00754 0.00022 83 3PZ -0.00535 -0.00084 0.00150 0.00257 0.00018 84 4XX 0.00028 -0.00060 0.00059 -0.00104 0.00000 85 4YY 0.00057 0.00060 -0.00061 0.00030 0.00001 86 4ZZ -0.00048 0.00000 -0.00001 0.00049 0.00000 87 4XY -0.00030 0.00019 -0.00026 0.00077 0.00003 88 4XZ -0.00014 -0.00023 -0.00003 0.00026 0.00002 89 4YZ -0.00021 0.00029 -0.00012 0.00052 0.00001 90 13 H 1S -0.00331 -0.00188 -0.00016 0.00114 -0.00008 91 2S -0.00129 -0.00042 -0.00083 0.00411 0.00006 92 14 C 1S -0.00106 0.00024 0.00013 0.00070 0.00001 93 2S 0.00260 -0.00097 -0.00085 -0.00318 -0.00013 94 2PX -0.01661 -0.00876 0.00773 0.00471 0.00032 95 2PY -0.00533 -0.00644 0.00313 0.00052 0.00020 96 2PZ -0.01094 -0.00736 0.00384 0.00001 0.00007 97 3S 0.00335 0.00163 -0.00223 0.00147 0.00010 98 3PX -0.01083 -0.00972 0.00660 -0.00289 -0.00001 99 3PY -0.00436 -0.00423 0.00317 0.00109 0.00015 100 3PZ -0.00564 -0.00477 0.00416 -0.00214 0.00000 101 4XX 0.00044 0.00035 -0.00003 -0.00020 -0.00001 102 4YY -0.00076 -0.00028 0.00020 0.00038 0.00001 103 4ZZ 0.00001 -0.00022 -0.00001 -0.00033 -0.00002 104 4XY -0.00041 -0.00038 0.00004 0.00010 0.00001 105 4XZ 0.00046 0.00011 -0.00016 -0.00025 -0.00001 106 4YZ -0.00016 0.00018 0.00010 0.00024 0.00001 107 15 H 1S -0.00208 -0.00263 0.00010 -0.00178 -0.00009 108 2S -0.00271 -0.00227 -0.00086 0.00087 -0.00001 109 16 H 1S -0.00093 0.00136 0.00083 0.00154 0.00003 110 2S -0.00132 0.00308 0.00103 0.00313 0.00008 11 12 13 14 15 11 4YY 0.00120 12 4ZZ -0.00003 0.00085 13 4XY 0.00035 -0.00036 0.00138 14 4XZ 0.00021 -0.00003 0.00035 0.00063 15 4YZ 0.00023 -0.00017 -0.00052 -0.00015 0.00046 16 2 H 1S 0.00270 -0.00123 -0.01221 -0.00614 0.00867 17 2S 0.00065 0.00160 -0.01251 -0.00448 0.00682 18 3 H 1S 0.01196 -0.00675 0.01068 0.00262 0.00089 19 2S 0.00964 -0.00390 0.01020 0.00400 -0.00095 20 4 C 1S 0.00308 0.00129 -0.00171 0.00319 0.00107 21 2S -0.00707 -0.00318 0.00375 -0.00574 -0.00251 22 2PX 0.00832 0.00328 -0.00521 0.00693 0.00432 23 2PY 0.00658 0.00026 0.01099 0.00299 -0.00437 24 2PZ -0.00353 -0.00986 0.00358 0.00695 0.00095 25 3S -0.00505 -0.00124 0.00153 -0.00357 -0.00156 26 3PX 0.00118 -0.00039 -0.00207 0.00240 0.00176 27 3PY 0.00231 0.00069 0.00325 0.00042 -0.00147 28 3PZ -0.00090 -0.00524 0.00056 0.00519 0.00150 29 4XX 0.00001 0.00002 -0.00011 -0.00039 0.00008 30 4YY 0.00050 0.00017 0.00013 0.00033 0.00000 31 4ZZ 0.00011 0.00002 -0.00042 0.00030 0.00024 32 4XY 0.00038 -0.00044 0.00113 0.00043 -0.00034 33 4XZ 0.00031 0.00029 0.00041 0.00015 -0.00026 34 4YZ -0.00009 0.00030 -0.00042 -0.00028 0.00012 35 5 H 1S -0.00233 0.00299 -0.00814 -0.00386 0.00292 36 2S -0.00063 0.00332 -0.00928 -0.00277 0.00380 37 6 C 1S -0.00123 0.00006 -0.00194 -0.00098 0.00069 38 2S 0.00261 -0.00031 0.00382 0.00182 -0.00114 39 2PX -0.00363 0.00081 -0.00597 -0.00104 0.00214 40 2PY -0.00373 0.00104 -0.00830 -0.00245 0.00270 41 2PZ 0.00045 -0.00031 0.00078 0.00059 0.00073 42 3S 0.00389 -0.00124 0.00682 0.00323 -0.00203 43 3PX -0.00142 0.00035 -0.00356 -0.00024 0.00154 44 3PY -0.00248 0.00053 -0.00430 -0.00115 0.00126 45 3PZ -0.00039 -0.00052 0.00039 0.00048 0.00028 46 4XX -0.00019 0.00005 0.00000 -0.00022 -0.00006 47 4YY 0.00004 -0.00008 0.00009 0.00003 0.00001 48 4ZZ -0.00009 0.00004 -0.00029 -0.00001 0.00007 49 4XY -0.00016 -0.00011 0.00038 -0.00010 -0.00022 50 4XZ 0.00000 0.00016 0.00003 -0.00013 -0.00006 51 4YZ 0.00019 0.00026 0.00004 -0.00020 -0.00004 52 7 H 1S 0.00120 0.00029 -0.00040 0.00006 0.00055 53 2S 0.00097 0.00092 -0.00278 -0.00087 0.00157 54 8 H 1S -0.00096 -0.00038 -0.00161 0.00023 0.00016 55 2S -0.00207 -0.00108 -0.00254 0.00041 0.00068 56 9 C 1S 0.00034 -0.00016 0.00021 0.00019 -0.00003 57 2S -0.00066 0.00046 -0.00054 -0.00051 0.00004 58 2PX 0.00153 -0.00094 0.00169 0.00067 -0.00067 59 2PY 0.00023 -0.00020 0.00045 0.00011 -0.00014 60 2PZ 0.00047 0.00008 0.00051 0.00008 -0.00033 61 3S -0.00094 0.00157 0.00019 -0.00221 -0.00093 62 3PX 0.00069 -0.00093 0.00105 0.00084 -0.00027 63 3PY -0.00019 0.00009 0.00024 -0.00049 -0.00024 64 3PZ 0.00096 0.00045 0.00031 0.00017 -0.00013 65 4XX 0.00008 -0.00003 0.00008 0.00009 0.00002 66 4YY 0.00003 -0.00005 0.00006 0.00002 -0.00002 67 4ZZ -0.00009 0.00003 -0.00009 -0.00006 -0.00001 68 4XY 0.00012 -0.00005 0.00020 0.00013 -0.00005 69 4XZ -0.00003 0.00002 -0.00004 0.00001 0.00001 70 4YZ 0.00009 -0.00002 0.00012 0.00004 -0.00003 71 10 H 1S -0.00041 0.00034 -0.00046 -0.00035 -0.00005 72 2S -0.00099 -0.00047 -0.00102 0.00014 0.00033 73 11 H 1S 0.00059 -0.00031 0.00098 0.00033 -0.00035 74 2S 0.00123 -0.00083 0.00148 0.00121 -0.00024 75 12 C 1S -0.00013 0.00002 -0.00003 -0.00015 0.00000 76 2S 0.00010 -0.00018 0.00028 0.00006 -0.00011 77 2PX -0.00015 0.00005 -0.00030 0.00037 0.00031 78 2PY 0.00025 -0.00004 -0.00003 0.00019 0.00014 79 2PZ 0.00008 -0.00010 -0.00019 0.00002 0.00011 80 3S 0.00081 0.00034 0.00002 -0.00009 0.00013 81 3PX -0.00012 -0.00011 0.00010 0.00022 0.00008 82 3PY 0.00018 -0.00003 -0.00013 0.00037 0.00019 83 3PZ -0.00004 0.00002 -0.00042 -0.00005 0.00024 84 4XX -0.00007 0.00003 -0.00009 -0.00004 0.00003 85 4YY 0.00003 -0.00003 0.00008 0.00002 -0.00003 86 4ZZ 0.00000 0.00000 0.00002 0.00000 -0.00001 87 4XY 0.00002 -0.00001 0.00000 0.00001 0.00000 88 4XZ -0.00001 0.00000 -0.00003 0.00000 0.00002 89 4YZ 0.00003 -0.00001 0.00003 0.00001 -0.00001 90 13 H 1S 0.00002 0.00000 0.00013 0.00012 -0.00002 91 2S -0.00023 0.00001 -0.00021 0.00001 0.00007 92 14 C 1S 0.00001 0.00001 -0.00003 -0.00002 0.00001 93 2S -0.00003 0.00000 0.00012 0.00002 -0.00006 94 2PX -0.00021 0.00026 -0.00075 -0.00006 0.00039 95 2PY -0.00039 0.00013 -0.00067 0.00001 0.00036 96 2PZ -0.00008 0.00019 -0.00029 -0.00001 0.00018 97 3S -0.00021 -0.00009 -0.00008 0.00015 0.00002 98 3PX -0.00013 0.00037 -0.00059 -0.00018 0.00028 99 3PY -0.00041 0.00014 -0.00062 -0.00005 0.00027 100 3PZ -0.00012 0.00013 -0.00014 -0.00013 0.00006 101 4XX 0.00001 0.00000 0.00000 -0.00001 -0.00001 102 4YY 0.00001 0.00000 0.00000 0.00002 0.00001 103 4ZZ 0.00001 0.00001 0.00003 0.00000 -0.00002 104 4XY 0.00000 0.00001 -0.00002 0.00000 0.00001 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00001 0.00000 -0.00001 0.00000 0.00000 107 15 H 1S 0.00003 0.00006 0.00012 0.00002 -0.00005 108 2S 0.00001 0.00006 -0.00005 0.00007 0.00004 109 16 H 1S 0.00005 -0.00002 0.00000 -0.00001 -0.00001 110 2S 0.00002 -0.00006 -0.00005 -0.00003 -0.00001 16 17 18 19 20 16 2 H 1S 0.21404 17 2S 0.16586 0.14547 18 3 H 1S -0.03771 -0.06430 0.21416 19 2S -0.06307 -0.07164 0.16378 0.13963 20 4 C 1S 0.01172 0.01465 0.01273 0.01399 2.05335 21 2S -0.02898 -0.03478 -0.02800 -0.02705 -0.06523 22 2PX 0.03651 0.06654 0.03182 0.05497 0.00265 23 2PY -0.00977 -0.04249 0.02466 0.05725 0.00317 24 2PZ -0.02028 -0.04284 -0.00824 -0.01070 -0.00044 25 3S -0.02225 -0.01860 -0.02556 -0.01969 -0.15426 26 3PX 0.01435 0.02175 -0.00095 0.00596 -0.01130 27 3PY 0.00148 -0.00995 0.00637 0.01639 0.00325 28 3PZ -0.00685 -0.01295 0.00198 0.00084 0.00650 29 4XX 0.00356 0.00168 0.00082 -0.00128 -0.01664 30 4YY -0.00222 -0.00023 0.00416 0.00526 -0.01767 31 4ZZ 0.00262 0.00308 -0.00115 -0.00110 -0.01314 32 4XY -0.00756 -0.00941 0.00864 0.00779 0.00086 33 4XZ -0.00399 -0.00323 0.00238 0.00357 0.00319 34 4YZ 0.00277 0.00417 -0.00286 -0.00214 -0.00260 35 5 H 1S 0.03138 0.05988 -0.02569 -0.02980 -0.05908 36 2S 0.05270 0.07675 -0.02644 -0.03036 -0.00932 37 6 C 1S 0.00777 0.00729 -0.00955 -0.01260 0.01289 38 2S -0.01536 -0.01396 0.02042 0.02744 -0.02240 39 2PX 0.02363 0.01987 -0.02564 -0.05243 0.02905 40 2PY 0.01967 0.04287 -0.03144 -0.05150 0.06600 41 2PZ -0.00569 0.00353 0.00418 0.01295 0.00253 42 3S -0.04267 -0.04275 0.05054 0.05513 -0.01141 43 3PX 0.01771 0.01708 -0.01200 -0.02461 0.00811 44 3PY 0.00827 0.02138 -0.02346 -0.03079 0.01991 45 3PZ -0.00540 -0.00139 -0.00228 0.00220 -0.00274 46 4XX 0.00021 -0.00026 -0.00180 -0.00196 0.00046 47 4YY -0.00041 0.00009 0.00041 0.00146 -0.00528 48 4ZZ 0.00075 0.00098 -0.00063 -0.00182 0.00285 49 4XY -0.00110 -0.00296 -0.00100 -0.00055 -0.00474 50 4XZ -0.00011 -0.00050 0.00030 -0.00011 -0.00035 51 4YZ 0.00012 0.00112 0.00101 0.00183 -0.00072 52 7 H 1S -0.00249 0.01432 0.00589 0.01276 0.00960 53 2S 0.01770 0.03331 -0.00177 0.00200 0.01277 54 8 H 1S 0.00366 0.00261 -0.00685 -0.01725 0.00818 55 2S 0.00845 0.00578 -0.01699 -0.02748 0.01182 56 9 C 1S -0.00067 0.00023 0.00161 0.00339 -0.00306 57 2S 0.00156 0.00055 -0.00386 -0.00791 0.00504 58 2PX -0.00627 -0.00526 0.00970 0.02374 -0.00863 59 2PY 0.00015 -0.00168 0.00131 0.00372 -0.00795 60 2PZ -0.00173 -0.00161 0.00399 0.00652 -0.00332 61 3S 0.00140 -0.00328 -0.00966 -0.01256 0.01115 62 3PX -0.00465 -0.00502 0.00580 0.01228 -0.00946 63 3PY 0.00110 -0.00067 -0.00256 -0.00159 -0.00828 64 3PZ -0.00221 -0.00007 0.00891 0.00997 -0.00116 65 4XX -0.00037 -0.00005 0.00057 0.00101 -0.00070 66 4YY -0.00010 -0.00011 0.00017 0.00064 -0.00115 67 4ZZ 0.00031 0.00013 -0.00067 -0.00124 0.00038 68 4XY -0.00044 -0.00106 0.00104 0.00155 -0.00156 69 4XZ 0.00029 0.00006 -0.00023 -0.00077 -0.00004 70 4YZ -0.00032 -0.00043 0.00065 0.00115 -0.00071 71 10 H 1S 0.00125 0.00097 -0.00260 -0.00547 0.00363 72 2S 0.00418 0.00316 -0.00813 -0.01160 0.00324 73 11 H 1S -0.00204 -0.00435 0.00450 0.00887 -0.00808 74 2S -0.00428 -0.00636 0.01083 0.01680 -0.00952 75 12 C 1S 0.00066 0.00024 -0.00057 -0.00149 -0.00114 76 2S -0.00257 -0.00177 0.00095 0.00287 0.00262 77 2PX 0.00285 0.00066 -0.00069 -0.00216 -0.00628 78 2PY 0.00010 0.00075 0.00099 0.00598 -0.00150 79 2PZ 0.00073 0.00268 -0.00046 0.00197 -0.00029 80 3S -0.00012 0.00434 0.00502 0.00890 0.00214 81 3PX 0.00052 -0.00166 -0.00032 -0.00028 -0.00341 82 3PY -0.00095 0.00028 0.00167 0.00354 0.00022 83 3PZ 0.00189 0.00351 -0.00086 -0.00037 -0.00025 84 4XX 0.00040 0.00033 -0.00052 -0.00093 -0.00012 85 4YY -0.00038 -0.00041 0.00033 0.00046 -0.00019 86 4ZZ -0.00020 -0.00027 0.00006 0.00009 0.00002 87 4XY 0.00003 0.00010 0.00008 0.00018 -0.00029 88 4XZ 0.00028 0.00022 -0.00015 -0.00025 -0.00027 89 4YZ -0.00010 -0.00002 0.00021 0.00046 -0.00001 90 13 H 1S -0.00095 -0.00180 0.00076 0.00076 0.00040 91 2S 0.00087 -0.00013 -0.00137 -0.00282 -0.00019 92 14 C 1S 0.00002 0.00037 0.00013 0.00045 0.00012 93 2S -0.00052 -0.00119 0.00014 -0.00086 0.00018 94 2PX 0.00433 0.00417 -0.00300 -0.00228 -0.00199 95 2PY 0.00384 0.00332 -0.00339 -0.00540 -0.00201 96 2PZ 0.00190 0.00156 -0.00109 -0.00066 -0.00130 97 3S -0.00024 -0.00099 -0.00142 -0.00289 -0.00083 98 3PX 0.00386 0.00363 -0.00214 -0.00237 -0.00054 99 3PY 0.00296 0.00247 -0.00362 -0.00530 -0.00093 100 3PZ 0.00132 0.00073 -0.00154 -0.00117 -0.00108 101 4XX -0.00005 0.00005 0.00003 0.00007 0.00024 102 4YY 0.00001 -0.00001 0.00005 0.00018 -0.00004 103 4ZZ -0.00015 -0.00026 0.00012 0.00010 0.00011 104 4XY 0.00015 0.00009 -0.00003 -0.00007 -0.00017 105 4XZ -0.00002 -0.00001 0.00000 -0.00007 0.00003 106 4YZ 0.00002 0.00012 0.00001 0.00013 0.00008 107 15 H 1S -0.00040 -0.00106 0.00047 0.00040 -0.00018 108 2S 0.00019 -0.00019 0.00044 -0.00008 -0.00012 109 16 H 1S -0.00017 0.00018 0.00008 0.00080 0.00059 110 2S -0.00037 0.00057 -0.00026 0.00093 0.00094 21 22 23 24 25 21 2S 0.33099 22 2PX -0.00652 0.41060 23 2PY 0.00184 0.00587 0.39877 24 2PZ 0.00309 -0.03883 0.01948 0.34603 25 3S 0.24568 0.05295 -0.01330 -0.01677 0.20683 26 3PX 0.02644 0.13175 -0.01497 0.03403 0.03807 27 3PY -0.00893 -0.00689 0.13277 -0.01259 -0.00983 28 3PZ -0.01704 0.03439 -0.01641 0.19425 -0.01570 29 4XX -0.00367 -0.01004 -0.00134 -0.00526 -0.00297 30 4YY -0.00261 0.01390 0.00249 -0.00430 0.00006 31 4ZZ -0.01201 0.00367 -0.00502 0.00519 -0.00748 32 4XY -0.00101 -0.00533 0.01437 0.00900 -0.00246 33 4XZ -0.00703 -0.00176 0.00886 -0.00609 -0.00569 34 4YZ 0.00513 0.00628 -0.00526 -0.00873 0.00502 35 5 H 1S 0.11178 0.14108 -0.19148 -0.12125 0.11450 36 2S 0.02134 0.12083 -0.17200 -0.10569 0.03727 37 6 C 1S -0.02469 -0.02802 -0.05888 -0.00529 0.00147 38 2S 0.04040 0.05797 0.12013 0.00955 0.01116 39 2PX -0.06128 -0.04333 -0.13300 0.00348 -0.03092 40 2PY -0.13819 -0.12955 -0.25240 -0.02280 -0.12962 41 2PZ -0.00389 0.00942 -0.01716 0.03065 -0.00835 42 3S 0.02979 0.04960 0.13725 0.02342 0.00381 43 3PX -0.02624 0.00411 -0.07118 0.00324 -0.00773 44 3PY -0.04827 -0.04962 -0.12457 -0.00506 -0.04470 45 3PZ 0.00655 0.00297 -0.01155 0.02871 0.00411 46 4XX -0.00140 -0.00928 -0.00070 -0.00107 -0.00213 47 4YY 0.00901 0.00868 0.00136 0.00075 0.00797 48 4ZZ -0.00608 -0.00336 -0.00689 -0.00082 -0.00487 49 4XY 0.00941 -0.00247 0.01069 0.00177 0.00863 50 4XZ 0.00052 -0.00096 0.00139 -0.00540 0.00170 51 4YZ 0.00133 0.00185 0.00124 -0.00979 0.00135 52 7 H 1S -0.02262 0.00256 -0.03136 -0.01051 -0.04119 53 2S -0.02953 0.01457 -0.06787 -0.03215 -0.03774 54 8 H 1S -0.02124 -0.01880 -0.02411 0.00841 -0.02505 55 2S -0.02464 -0.02667 -0.05275 0.03885 -0.02323 56 9 C 1S 0.00558 0.00999 0.00392 0.00390 0.00814 57 2S -0.01299 -0.02201 -0.01317 -0.00753 -0.01048 58 2PX 0.02223 0.02530 0.03108 0.00520 0.01842 59 2PY 0.01834 0.01563 0.01770 -0.00105 0.05443 60 2PZ 0.00592 0.01008 0.01104 -0.01070 0.01200 61 3S -0.01502 -0.07031 0.01276 -0.04735 -0.01899 62 3PX 0.01755 0.02184 0.01977 0.01880 0.01495 63 3PY 0.01407 -0.00388 0.01108 -0.00874 0.02678 64 3PZ -0.00130 0.01931 0.00659 -0.02056 0.00451 65 4XX 0.00111 0.00268 0.00188 0.00138 0.00049 66 4YY 0.00196 0.00185 0.00142 0.00045 0.00335 67 4ZZ -0.00130 -0.00256 -0.00178 -0.00096 -0.00234 68 4XY 0.00339 0.00512 0.00635 0.00171 0.00457 69 4XZ 0.00015 0.00045 0.00073 0.00007 0.00071 70 4YZ 0.00163 0.00212 0.00342 0.00033 0.00138 71 10 H 1S -0.01020 -0.01407 -0.01182 -0.00931 -0.01477 72 2S -0.00764 -0.01018 -0.02453 0.01892 -0.01278 73 11 H 1S 0.01804 0.01833 0.02860 0.00187 0.04000 74 2S 0.02315 0.04331 0.03952 0.01852 0.04270 75 12 C 1S 0.00227 0.00230 0.00020 -0.00049 0.00064 76 2S -0.00455 -0.00982 0.00045 0.00258 -0.00932 77 2PX 0.01291 0.02059 0.00173 -0.00069 0.04399 78 2PY 0.00496 0.00840 -0.00764 -0.00119 -0.00254 79 2PZ 0.00122 0.00369 -0.00752 0.00048 0.00674 80 3S -0.00476 0.00808 -0.00485 -0.01565 -0.01069 81 3PX 0.00930 0.00734 0.00502 0.00365 0.02179 82 3PY -0.00034 0.01014 -0.00799 0.00171 0.00280 83 3PZ 0.00041 0.00418 -0.01208 -0.00141 0.00360 84 4XX -0.00009 -0.00046 -0.00180 -0.00041 -0.00021 85 4YY 0.00049 0.00010 0.00157 0.00064 0.00084 86 4ZZ -0.00010 -0.00062 0.00002 -0.00008 -0.00036 87 4XY 0.00051 0.00109 0.00021 0.00015 0.00020 88 4XZ 0.00064 0.00095 -0.00006 -0.00007 0.00183 89 4YZ 0.00025 0.00057 0.00052 0.00000 -0.00023 90 13 H 1S -0.00072 -0.00141 0.00189 0.00023 -0.00299 91 2S -0.00059 -0.00182 -0.00431 0.00066 -0.00141 92 14 C 1S 0.00001 0.00066 -0.00148 -0.00056 -0.00398 93 2S -0.00039 -0.00276 0.00492 0.00053 0.00731 94 2PX 0.00526 0.00930 -0.01657 -0.00640 0.00399 95 2PY 0.00392 0.00652 -0.00936 -0.00284 0.02739 96 2PZ 0.00200 0.00478 -0.00537 -0.00396 0.01298 97 3S 0.00012 0.00013 0.00108 0.00558 0.01006 98 3PX 0.00203 0.00468 -0.01044 -0.01018 0.00622 99 3PY 0.00112 0.00183 -0.01098 -0.00222 0.01342 100 3PZ 0.00252 -0.00091 -0.00185 -0.00380 0.00705 101 4XX -0.00038 -0.00035 -0.00021 0.00001 -0.00159 102 4YY 0.00023 0.00049 -0.00001 -0.00007 0.00073 103 4ZZ -0.00016 -0.00042 0.00069 -0.00015 -0.00024 104 4XY 0.00034 0.00065 -0.00010 -0.00022 0.00094 105 4XZ -0.00008 -0.00013 0.00023 0.00000 0.00012 106 4YZ -0.00003 0.00009 -0.00041 -0.00005 -0.00082 107 15 H 1S -0.00019 -0.00064 0.00369 -0.00069 0.00484 108 2S -0.00074 0.00260 -0.00044 -0.00037 0.00373 109 16 H 1S -0.00033 -0.00090 -0.00221 0.00025 -0.01039 110 2S -0.00122 -0.00230 -0.00528 0.00107 -0.01377 26 27 28 29 30 26 3PX 0.05434 27 3PY -0.00824 0.05309 28 3PZ 0.03880 -0.01566 0.12165 29 4XX -0.00444 0.00049 -0.00445 0.00087 30 4YY 0.00359 0.00025 -0.00039 -0.00034 0.00109 31 4ZZ 0.00139 -0.00171 0.00456 0.00005 0.00022 32 4XY -0.00207 0.00419 0.00360 0.00007 -0.00005 33 4XZ -0.00282 0.00341 -0.00435 0.00020 0.00013 34 4YZ 0.00157 -0.00164 -0.00466 0.00000 0.00021 35 5 H 1S 0.05141 -0.06385 -0.04352 -0.00233 0.00410 36 2S 0.04128 -0.05004 -0.03179 -0.00152 0.00403 37 6 C 1S -0.00059 -0.00499 -0.00147 0.00071 -0.00486 38 2S 0.00780 0.02450 0.00354 -0.00188 0.00823 39 2PX -0.02115 -0.03542 0.00201 0.01000 -0.00898 40 2PY -0.04517 -0.08324 -0.00155 0.00180 0.00100 41 2PZ 0.00110 -0.00957 0.00172 0.00107 0.00042 42 3S -0.00064 0.01860 0.00613 -0.00205 0.00815 43 3PX -0.00068 -0.02090 0.00571 0.00395 -0.00334 44 3PY -0.01364 -0.03981 0.00383 0.00041 0.00055 45 3PZ 0.00202 -0.00908 0.00827 0.00010 -0.00013 46 4XX -0.00343 0.00062 -0.00235 0.00048 -0.00045 47 4YY 0.00409 0.00000 0.00108 -0.00051 0.00034 48 4ZZ -0.00134 -0.00235 0.00069 0.00004 -0.00003 49 4XY -0.00002 0.00425 -0.00046 0.00005 -0.00041 50 4XZ -0.00140 0.00121 -0.00385 0.00041 -0.00035 51 4YZ -0.00061 0.00110 -0.00607 0.00001 0.00033 52 7 H 1S -0.00304 -0.02034 -0.00352 -0.00351 0.00749 53 2S 0.00289 -0.02601 -0.01084 -0.00262 0.00551 54 8 H 1S -0.00619 -0.01309 0.01725 -0.00066 0.00173 55 2S -0.00127 -0.02144 0.03483 -0.00101 -0.00076 56 9 C 1S 0.00763 0.00058 0.00518 -0.00180 0.00073 57 2S -0.01456 -0.00152 -0.00902 0.00340 -0.00204 58 2PX 0.02096 0.00800 0.01373 -0.00715 0.00371 59 2PY 0.01366 0.03062 0.00202 -0.00205 0.00100 60 2PZ 0.00453 -0.00031 -0.00220 -0.00411 0.00105 61 3S -0.03582 0.01245 -0.04130 0.00558 -0.00403 62 3PX 0.01412 0.00059 0.01609 -0.00393 0.00215 63 3PY 0.00147 0.01577 -0.00586 -0.00039 0.00000 64 3PZ 0.00424 0.00126 -0.00777 -0.00190 0.00144 65 4XX 0.00020 -0.00120 0.00008 -0.00004 0.00028 66 4YY 0.00207 0.00264 0.00101 -0.00028 0.00011 67 4ZZ -0.00123 -0.00118 -0.00027 0.00006 -0.00014 68 4XY 0.00207 0.00277 0.00118 -0.00019 0.00002 69 4XZ -0.00005 0.00059 0.00001 0.00018 -0.00003 70 4YZ 0.00121 0.00208 0.00033 -0.00004 0.00007 71 10 H 1S -0.00969 -0.01138 -0.00521 -0.00007 -0.00090 72 2S -0.00251 -0.01764 0.01450 -0.00124 -0.00080 73 11 H 1S 0.01385 0.02832 0.00469 -0.00212 0.00086 74 2S 0.02671 0.03141 0.01830 -0.00351 0.00179 75 12 C 1S 0.00291 0.00127 0.00002 -0.00042 -0.00001 76 2S -0.00267 -0.00037 -0.00083 0.00037 0.00024 77 2PX -0.00221 -0.01789 -0.01027 -0.00099 0.00017 78 2PY -0.01234 -0.03512 -0.00515 -0.00139 0.00093 79 2PZ 0.00162 -0.01698 -0.00438 -0.00049 0.00083 80 3S 0.00061 -0.00218 -0.00881 -0.00020 0.00153 81 3PX -0.00478 -0.01500 -0.00568 -0.00041 -0.00015 82 3PY -0.00441 -0.02063 -0.00207 -0.00073 0.00067 83 3PZ -0.00064 -0.01350 -0.00302 -0.00028 0.00053 84 4XX -0.00100 -0.00193 -0.00082 0.00024 -0.00014 85 4YY 0.00110 0.00260 0.00092 -0.00008 0.00004 86 4ZZ -0.00075 -0.00076 -0.00002 -0.00010 0.00001 87 4XY 0.00059 0.00023 0.00050 -0.00013 0.00006 88 4XZ 0.00034 -0.00011 -0.00020 0.00000 0.00001 89 4YZ 0.00048 0.00027 0.00025 -0.00010 0.00007 90 13 H 1S -0.00514 -0.00125 0.00021 -0.00017 -0.00015 91 2S -0.00466 -0.00341 0.00176 -0.00028 -0.00032 92 14 C 1S -0.00090 -0.00188 0.00061 -0.00018 0.00017 93 2S 0.00078 0.00678 -0.00103 0.00052 -0.00024 94 2PX -0.01431 -0.04123 -0.01210 -0.00023 0.00007 95 2PY -0.00305 -0.01781 -0.01253 0.00069 -0.00025 96 2PZ -0.00712 -0.01615 -0.00549 -0.00004 -0.00010 97 3S 0.00303 0.00624 0.00296 0.00052 -0.00038 98 3PX -0.01111 -0.02625 -0.01329 0.00043 -0.00015 99 3PY -0.00559 -0.01791 -0.00817 0.00053 -0.00039 100 3PZ -0.00644 -0.01204 -0.00627 0.00014 -0.00016 101 4XX 0.00021 0.00044 0.00035 0.00002 0.00000 102 4YY -0.00035 -0.00134 -0.00051 -0.00004 0.00003 103 4ZZ -0.00034 0.00053 0.00007 0.00001 -0.00003 104 4XY -0.00011 -0.00036 -0.00019 -0.00001 -0.00001 105 4XZ 0.00037 0.00105 0.00015 0.00003 -0.00001 106 4YZ -0.00002 -0.00073 -0.00002 -0.00004 0.00004 107 15 H 1S -0.00185 0.00275 0.00064 0.00007 -0.00021 108 2S -0.00119 0.00057 0.00156 -0.00007 -0.00018 109 16 H 1S -0.00211 -0.00572 0.00063 -0.00019 0.00017 110 2S -0.00216 -0.00854 0.00147 -0.00044 0.00034 31 32 33 34 35 31 4ZZ 0.00079 32 4XY -0.00020 0.00143 33 4XZ -0.00007 0.00038 0.00071 34 4YZ -0.00021 -0.00070 0.00002 0.00080 35 5 H 1S -0.00161 -0.01305 -0.00584 0.00967 0.21613 36 2S 0.00135 -0.01266 -0.00400 0.00778 0.16786 37 6 C 1S 0.00174 -0.00447 -0.00088 0.00005 0.01143 38 2S -0.00371 0.00848 0.00190 -0.00001 -0.02692 39 2PX 0.00242 0.00241 -0.00060 -0.00114 0.00808 40 2PY 0.00661 -0.00961 -0.00290 0.00043 0.04671 41 2PZ -0.00091 -0.00196 0.00562 0.01047 0.01293 42 3S -0.00371 0.01133 0.00308 -0.00136 -0.05191 43 3PX 0.00155 0.00045 -0.00100 -0.00018 0.01683 44 3PY 0.00286 -0.00491 -0.00208 0.00061 0.03308 45 3PZ -0.00033 -0.00062 0.00190 0.00438 0.00509 46 4XX -0.00011 -0.00002 0.00028 0.00021 -0.00261 47 4YY -0.00018 -0.00031 -0.00023 0.00033 0.00573 48 4ZZ 0.00034 -0.00009 -0.00027 -0.00052 -0.00019 49 4XY -0.00040 0.00049 -0.00009 -0.00030 -0.00379 50 4XZ -0.00017 0.00014 0.00025 0.00011 -0.00001 51 4YZ -0.00026 -0.00041 0.00038 0.00068 0.00419 52 7 H 1S 0.00042 -0.00376 0.00128 0.00472 0.02693 53 2S 0.00134 -0.00698 0.00039 0.00537 0.05203 54 8 H 1S 0.00171 0.00250 -0.00423 -0.00713 -0.01115 55 2S 0.00306 0.00060 -0.00517 -0.00712 -0.00901 56 9 C 1S -0.00015 -0.00074 -0.00071 -0.00037 0.00368 57 2S -0.00035 0.00136 0.00159 0.00085 -0.00613 58 2PX 0.00093 -0.00483 -0.00356 -0.00283 0.00888 59 2PY -0.00026 -0.00028 -0.00162 0.00006 0.00492 60 2PZ 0.00116 -0.00242 -0.00076 -0.00177 0.00568 61 3S -0.00174 0.00131 0.00354 0.00106 -0.02325 62 3PX 0.00051 -0.00126 -0.00222 -0.00192 0.00135 63 3PY -0.00059 -0.00021 -0.00051 0.00025 0.00198 64 3PZ 0.00042 -0.00115 0.00005 -0.00042 0.00933 65 4XX -0.00010 0.00018 0.00014 0.00028 0.00007 66 4YY 0.00001 -0.00019 -0.00019 -0.00006 0.00095 67 4ZZ 0.00010 -0.00002 -0.00008 -0.00028 -0.00046 68 4XY -0.00009 0.00023 -0.00002 -0.00007 -0.00096 69 4XZ -0.00006 0.00032 0.00000 -0.00008 -0.00074 70 4YZ -0.00011 0.00005 0.00003 0.00007 -0.00025 71 10 H 1S 0.00083 -0.00063 0.00033 -0.00119 -0.00098 72 2S 0.00167 -0.00081 -0.00148 -0.00237 -0.00060 73 11 H 1S -0.00027 -0.00037 -0.00117 -0.00052 0.00020 74 2S -0.00005 -0.00010 -0.00163 -0.00088 0.00059 75 12 C 1S -0.00007 0.00022 0.00010 -0.00003 -0.00015 76 2S 0.00003 -0.00053 0.00006 0.00002 -0.00298 77 2PX 0.00026 0.00129 -0.00043 0.00028 0.00428 78 2PY 0.00039 -0.00126 -0.00038 0.00077 0.00787 79 2PZ -0.00006 -0.00048 -0.00027 0.00018 0.00407 80 3S -0.00015 -0.00200 0.00070 0.00197 0.01325 81 3PX -0.00001 0.00101 -0.00005 0.00015 -0.00188 82 3PY 0.00038 -0.00031 -0.00019 0.00046 0.00506 83 3PZ 0.00010 -0.00050 -0.00017 0.00058 0.00717 84 4XX -0.00003 0.00014 0.00007 0.00008 0.00024 85 4YY -0.00003 -0.00001 -0.00005 -0.00005 -0.00043 86 4ZZ 0.00005 -0.00005 -0.00002 -0.00007 -0.00017 87 4XY 0.00002 -0.00008 -0.00004 -0.00001 0.00056 88 4XZ -0.00002 0.00006 -0.00004 0.00001 0.00035 89 4YZ 0.00000 -0.00007 -0.00003 -0.00003 0.00017 90 13 H 1S 0.00028 -0.00013 0.00001 -0.00003 -0.00093 91 2S 0.00044 -0.00013 -0.00030 -0.00039 0.00090 92 14 C 1S 0.00013 -0.00025 -0.00004 0.00006 0.00110 93 2S -0.00022 0.00068 0.00018 -0.00012 -0.00411 94 2PX 0.00037 -0.00011 -0.00004 0.00097 0.00960 95 2PY -0.00002 0.00106 0.00000 0.00059 0.00372 96 2PZ -0.00012 0.00009 0.00013 0.00064 0.00376 97 3S -0.00008 0.00090 -0.00023 -0.00042 -0.00355 98 3PX 0.00003 0.00019 0.00034 0.00097 0.00620 99 3PY 0.00013 0.00066 -0.00008 0.00022 0.00269 100 3PZ -0.00015 0.00014 0.00017 0.00040 0.00091 101 4XX 0.00000 -0.00005 0.00001 -0.00001 0.00004 102 4YY 0.00001 0.00001 -0.00001 0.00002 0.00010 103 4ZZ -0.00001 0.00003 0.00003 -0.00002 -0.00047 104 4XY 0.00000 0.00002 0.00000 0.00003 0.00031 105 4XZ -0.00001 0.00001 0.00000 0.00000 -0.00008 106 4YZ 0.00001 -0.00005 -0.00001 0.00000 0.00026 107 15 H 1S -0.00017 0.00020 0.00015 0.00003 -0.00185 108 2S 0.00004 0.00005 0.00002 0.00001 0.00069 109 16 H 1S 0.00017 -0.00032 -0.00006 -0.00005 0.00081 110 2S 0.00028 -0.00069 -0.00019 -0.00013 0.00188 36 37 38 39 40 36 2S 0.15651 37 6 C 1S 0.01714 2.05100 38 2S -0.03429 -0.05391 0.30592 39 2PX 0.00021 0.00204 -0.00180 0.39008 40 2PY 0.09220 -0.00255 0.00096 -0.00387 0.39189 41 2PZ 0.01968 0.00051 0.00218 -0.01278 0.00058 42 3S -0.06949 -0.18933 0.28958 -0.00299 -0.01983 43 3PX 0.01024 -0.00199 0.00347 0.17981 -0.00029 44 3PY 0.05008 0.00035 0.00414 0.00316 0.17624 45 3PZ 0.00280 -0.00023 0.00042 -0.00229 -0.00251 46 4XX -0.00159 -0.01588 -0.00457 0.00595 0.00077 47 4YY 0.00340 -0.01644 -0.00351 -0.01204 -0.00625 48 4ZZ 0.00108 -0.01762 -0.00100 0.00333 0.01071 49 4XY -0.00656 0.00104 -0.00213 0.00291 -0.01600 50 4XZ -0.00123 0.00133 -0.00290 0.01111 -0.00808 51 4YZ 0.00424 0.00017 -0.00010 -0.00820 0.00150 52 7 H 1S 0.04790 -0.05303 0.10272 -0.15808 0.17038 53 2S 0.07313 -0.00635 0.02183 -0.13868 0.15269 54 8 H 1S -0.00775 -0.05214 0.09941 0.03902 0.09177 55 2S -0.00399 -0.00524 0.01840 0.03307 0.07932 56 9 C 1S 0.00256 0.01005 -0.01823 -0.05605 0.00467 57 2S -0.00507 -0.01836 0.02987 0.11510 -0.00841 58 2PX 0.01218 0.05475 -0.11239 -0.24563 0.01269 59 2PY 0.00489 0.00147 0.00042 0.00394 0.00398 60 2PZ 0.00607 0.03050 -0.06270 -0.13344 0.00751 61 3S -0.01875 0.00638 -0.00037 0.11000 -0.02387 62 3PX -0.00255 0.01081 -0.03282 -0.10879 -0.00053 63 3PY 0.00170 0.00118 -0.00090 0.00360 -0.00089 64 3PZ 0.00938 0.00768 -0.01822 -0.06119 0.00370 65 4XX -0.00145 -0.00506 0.00871 0.00025 0.00042 66 4YY 0.00191 0.00223 -0.00471 -0.00692 -0.00060 67 4ZZ -0.00007 0.00044 -0.00174 -0.00020 0.00176 68 4XY -0.00186 0.00042 -0.00052 0.00041 -0.00994 69 4XZ -0.00122 -0.00407 0.00764 0.01003 -0.00093 70 4YZ 0.00015 0.00024 -0.00029 -0.00178 -0.00408 71 10 H 1S 0.00017 0.00770 -0.02035 -0.01613 0.00846 72 2S 0.00067 0.00990 -0.02332 -0.02782 0.02346 73 11 H 1S 0.00293 0.00878 -0.01804 -0.02269 -0.01868 74 2S 0.00479 0.01129 -0.02133 -0.05471 -0.03456 75 12 C 1S -0.00003 -0.00301 0.00493 0.01235 -0.00308 76 2S 0.00002 0.00530 -0.01194 -0.02817 0.00844 77 2PX -0.03270 -0.01023 0.02290 0.03474 -0.01200 78 2PY -0.01566 0.00313 -0.01313 -0.03120 0.00422 79 2PZ -0.01428 -0.00183 0.00102 -0.01128 0.00950 80 3S 0.01846 0.00894 -0.01306 -0.05486 0.01721 81 3PX -0.02664 -0.00733 0.01191 0.02105 -0.01442 82 3PY -0.01126 -0.00093 0.00167 -0.00497 0.00498 83 3PZ -0.00357 -0.00385 0.00567 0.00003 0.01246 84 4XX -0.00143 -0.00181 0.00322 0.00949 -0.00132 85 4YY 0.00125 0.00011 -0.00076 -0.00237 -0.00002 86 4ZZ -0.00024 0.00050 -0.00148 -0.00378 0.00098 87 4XY 0.00103 0.00064 -0.00125 -0.00403 0.00004 88 4XZ -0.00071 -0.00067 0.00156 0.00269 -0.00046 89 4YZ 0.00048 0.00061 -0.00123 -0.00292 -0.00003 90 13 H 1S 0.00138 0.00346 -0.00698 -0.01240 -0.00050 91 2S 0.00261 0.00103 -0.00378 -0.00394 0.00427 92 14 C 1S 0.00221 0.00138 -0.00357 -0.00663 0.00073 93 2S -0.00376 -0.00307 0.00847 0.01553 -0.00284 94 2PX -0.02454 -0.00743 0.00957 0.02816 -0.00329 95 2PY -0.02757 -0.01117 0.02369 0.05043 -0.00391 96 2PZ -0.01272 -0.00448 0.00746 0.01772 -0.00189 97 3S -0.00440 -0.00461 0.01167 0.03105 -0.00404 98 3PX -0.01889 -0.00690 0.01236 0.03360 -0.00421 99 3PY -0.01960 -0.00748 0.01506 0.04033 -0.00106 100 3PZ -0.01210 -0.00315 0.00463 0.01044 -0.00239 101 4XX 0.00118 0.00043 -0.00085 -0.00131 0.00033 102 4YY -0.00147 -0.00002 0.00018 -0.00026 -0.00014 103 4ZZ 0.00012 0.00017 -0.00020 0.00009 -0.00046 104 4XY -0.00033 -0.00033 0.00057 0.00149 -0.00051 105 4XZ 0.00065 0.00009 0.00001 0.00017 -0.00007 106 4YZ 0.00006 0.00016 -0.00050 -0.00140 0.00051 107 15 H 1S -0.00025 -0.00052 0.00166 0.00472 -0.00277 108 2S 0.00203 0.00018 0.00033 0.00523 -0.00172 109 16 H 1S 0.00152 0.00128 -0.00424 -0.00930 0.00219 110 2S 0.00291 0.00305 -0.00861 -0.02231 0.00813 41 42 43 44 45 41 2PZ 0.40067 42 3S 0.00294 0.31873 43 3PX -0.01101 0.00452 0.08665 44 3PY 0.00007 -0.00990 0.00355 0.08305 45 3PZ 0.17503 0.00755 -0.00166 -0.00085 0.07968 46 4XX 0.01128 -0.00406 0.00157 0.00017 0.00457 47 4YY 0.00325 -0.00240 -0.00496 -0.00236 0.00165 48 4ZZ -0.01703 -0.00019 0.00183 0.00463 -0.00750 49 4XY -0.00820 -0.00155 0.00128 -0.00689 -0.00311 50 4XZ 0.00202 -0.00285 0.00458 -0.00378 0.00060 51 4YZ 0.01402 -0.00096 -0.00394 0.00059 0.00557 52 7 H 1S 0.13455 0.09005 -0.07173 0.07607 0.05535 53 2S 0.11853 0.00497 -0.06320 0.06775 0.04660 54 8 H 1S -0.24671 0.09245 0.02349 0.04303 -0.10679 55 2S -0.22341 0.01287 0.01967 0.03624 -0.09509 56 9 C 1S -0.02778 0.00527 -0.01183 0.00314 -0.00509 57 2S 0.05736 0.00278 0.03429 -0.00444 0.01499 58 2PX -0.12941 -0.10658 -0.11733 0.00386 -0.05806 59 2PY 0.00222 -0.02476 0.01231 0.01204 0.00372 60 2PZ -0.06110 -0.07089 -0.06321 -0.00282 -0.03094 61 3S 0.05889 -0.02539 0.02629 -0.01380 0.01205 62 3PX -0.07296 -0.02319 -0.05016 -0.00063 -0.03020 63 3PY 0.00322 -0.01499 0.00508 0.00299 0.00199 64 3PZ -0.02925 -0.02317 -0.02829 -0.00059 -0.01560 65 4XX 0.00905 0.01200 0.00086 0.00027 0.00502 66 4YY -0.00291 -0.00772 -0.00301 0.00077 -0.00179 67 4ZZ -0.00952 -0.00229 -0.00051 -0.00012 -0.00447 68 4XY -0.00083 -0.00141 0.00039 -0.00453 -0.00039 69 4XZ -0.00239 0.00733 0.00517 0.00016 -0.00095 70 4YZ 0.00184 -0.00119 -0.00083 -0.00140 0.00062 71 10 H 1S -0.02927 -0.03017 -0.01722 -0.00378 -0.01916 72 2S -0.06372 -0.02702 -0.01578 0.00332 -0.02909 73 11 H 1S -0.01079 -0.04768 -0.01177 -0.00151 -0.00878 74 2S -0.02177 -0.04650 -0.02152 -0.00712 -0.01206 75 12 C 1S -0.00326 0.01034 0.00999 -0.00377 -0.00278 76 2S 0.00527 -0.01477 -0.01822 0.00803 0.00519 77 2PX 0.00365 0.07530 0.03392 -0.00386 0.02333 78 2PY 0.00657 0.03133 -0.01789 -0.02097 0.01403 79 2PZ -0.00888 0.04262 -0.00579 0.01658 0.00000 80 3S 0.04457 -0.01756 -0.02878 0.00817 0.02065 81 3PX 0.00602 0.05023 0.01671 -0.00891 0.01535 82 3PY 0.00700 0.03277 -0.00022 -0.00527 0.01219 83 3PZ 0.00748 0.02767 0.00162 0.00790 0.00705 84 4XX 0.00237 0.00565 0.00426 -0.00093 0.00137 85 4YY -0.00066 -0.00402 -0.00118 0.00082 -0.00117 86 4ZZ -0.00167 -0.00146 -0.00174 -0.00080 -0.00044 87 4XY -0.00117 -0.00195 -0.00152 -0.00033 -0.00061 88 4XZ -0.00054 0.00327 0.00217 0.00039 0.00042 89 4YZ -0.00135 -0.00180 -0.00198 -0.00001 -0.00124 90 13 H 1S 0.00499 -0.01607 -0.00538 -0.01098 0.00626 91 2S -0.00884 -0.01276 -0.00002 -0.00877 -0.00087 92 14 C 1S -0.00092 -0.00431 -0.00401 -0.00343 -0.00136 93 2S 0.00336 0.00761 0.00951 0.00700 0.00313 94 2PX 0.01048 0.06811 0.01347 -0.02093 0.01804 95 2PY 0.01134 0.07243 0.03451 0.01086 0.02212 96 2PZ 0.01247 0.03848 0.01616 -0.00549 0.01642 97 3S -0.00632 0.01128 0.01797 0.00730 -0.00072 98 3PX 0.01623 0.05492 0.01805 -0.01127 0.01807 99 3PY 0.00058 0.05100 0.02489 0.00208 0.01165 100 3PZ 0.00696 0.02911 0.00857 -0.00412 0.01050 101 4XX -0.00024 -0.00252 -0.00128 -0.00002 -0.00093 102 4YY -0.00007 0.00295 0.00010 -0.00024 0.00077 103 4ZZ 0.00018 -0.00118 0.00010 -0.00083 -0.00002 104 4XY 0.00073 0.00129 0.00115 -0.00059 0.00071 105 4XZ 0.00020 -0.00151 0.00020 0.00053 -0.00013 106 4YZ -0.00068 0.00021 -0.00113 -0.00008 -0.00059 107 15 H 1S 0.00464 0.00004 0.00569 -0.00233 0.00405 108 2S 0.00262 -0.00339 0.00570 -0.00400 0.00297 109 16 H 1S -0.00433 -0.00341 -0.01025 -0.00594 -0.00498 110 2S -0.00900 -0.00608 -0.01695 -0.00363 -0.00739 46 47 48 49 50 46 4XX 0.00109 47 4YY -0.00009 0.00095 48 4ZZ -0.00044 -0.00029 0.00142 49 4XY -0.00005 0.00013 -0.00012 0.00132 50 4XZ 0.00032 -0.00027 -0.00011 0.00045 0.00081 51 4YZ 0.00040 0.00035 -0.00072 -0.00032 -0.00001 52 7 H 1S 0.00035 0.00252 -0.00255 -0.01220 -0.00836 53 2S 0.00111 0.00319 -0.00258 -0.01139 -0.00689 54 8 H 1S -0.00826 -0.00525 0.01389 0.00067 -0.00342 55 2S -0.00754 -0.00389 0.01324 0.00113 -0.00263 56 9 C 1S -0.00495 0.00220 0.00033 0.00002 -0.00424 57 2S 0.00871 -0.00491 -0.00151 -0.00018 0.00777 58 2PX -0.00192 0.00802 0.00033 0.00068 -0.00863 59 2PY 0.00083 0.00179 -0.00134 0.01038 0.00119 60 2PZ -0.00870 0.00321 0.00979 0.00105 0.00252 61 3S 0.01049 -0.00557 -0.00261 0.00074 0.00908 62 3PX -0.00200 0.00370 0.00077 0.00080 -0.00426 63 3PY 0.00086 0.00062 -0.00078 0.00486 0.00090 64 3PZ -0.00424 0.00147 0.00454 0.00009 0.00122 65 4XX 0.00008 0.00005 -0.00053 -0.00031 -0.00028 66 4YY 0.00002 0.00038 -0.00007 0.00050 -0.00013 67 4ZZ -0.00050 -0.00020 0.00085 -0.00015 0.00013 68 4XY -0.00013 0.00020 -0.00013 0.00075 0.00035 69 4XZ -0.00013 -0.00034 0.00020 0.00028 0.00025 70 4YZ 0.00028 0.00020 -0.00053 0.00015 -0.00019 71 10 H 1S -0.00275 -0.00136 0.00694 -0.00193 0.00439 72 2S -0.00525 -0.00063 0.00809 -0.00158 0.00137 73 11 H 1S 0.00243 0.00187 -0.00123 0.00734 0.00198 74 2S -0.00024 0.00365 -0.00139 0.00693 -0.00026 75 12 C 1S -0.00146 -0.00060 0.00059 0.00118 0.00097 76 2S 0.00287 0.00060 -0.00170 -0.00249 -0.00213 77 2PX -0.00622 0.00008 0.00368 0.00564 0.00294 78 2PY 0.00233 0.00045 -0.00254 -0.00236 -0.00196 79 2PZ 0.00202 0.00045 -0.00196 -0.00172 -0.00091 80 3S 0.00292 0.00187 -0.00369 -0.00415 -0.00316 81 3PX -0.00218 -0.00020 0.00101 0.00248 0.00169 82 3PY 0.00020 0.00013 -0.00082 -0.00085 -0.00082 83 3PZ 0.00050 0.00010 -0.00083 -0.00100 -0.00047 84 4XX 0.00017 -0.00030 -0.00010 -0.00006 0.00030 85 4YY 0.00008 0.00013 -0.00008 0.00026 -0.00005 86 4ZZ -0.00027 0.00004 0.00034 -0.00004 0.00000 87 4XY -0.00030 0.00014 0.00017 -0.00003 -0.00011 88 4XZ -0.00017 0.00000 0.00001 0.00025 0.00000 89 4YZ 0.00015 0.00008 -0.00009 -0.00004 -0.00004 90 13 H 1S -0.00109 0.00013 0.00126 0.00006 -0.00022 91 2S -0.00238 -0.00028 0.00287 0.00050 0.00048 92 14 C 1S 0.00030 0.00002 -0.00007 -0.00063 -0.00025 93 2S -0.00039 -0.00015 0.00017 0.00138 0.00062 94 2PX -0.00048 -0.00109 -0.00050 -0.00067 0.00094 95 2PY -0.00181 -0.00075 0.00105 0.00211 0.00197 96 2PZ -0.00009 -0.00045 -0.00023 0.00032 0.00036 97 3S -0.00033 -0.00047 0.00022 0.00211 0.00067 98 3PX -0.00018 -0.00106 -0.00047 -0.00009 0.00121 99 3PY -0.00119 -0.00103 0.00104 0.00103 0.00143 100 3PZ -0.00007 -0.00032 -0.00025 0.00004 0.00023 101 4XX 0.00015 0.00001 -0.00010 -0.00020 -0.00008 102 4YY -0.00003 0.00001 -0.00001 0.00001 -0.00001 103 4ZZ -0.00003 -0.00003 0.00004 0.00007 0.00003 104 4XY -0.00009 -0.00002 0.00004 0.00013 0.00008 105 4XZ 0.00000 0.00001 0.00002 0.00004 0.00000 106 4YZ 0.00009 0.00002 -0.00009 -0.00015 -0.00007 107 15 H 1S -0.00013 -0.00011 0.00014 0.00071 0.00019 108 2S -0.00065 -0.00018 0.00083 0.00059 0.00047 109 16 H 1S 0.00049 -0.00003 -0.00057 -0.00108 -0.00045 110 2S 0.00057 0.00018 -0.00045 -0.00202 -0.00106 51 52 53 54 55 51 4YZ 0.00105 52 7 H 1S 0.00861 0.21516 53 2S 0.00822 0.17102 0.15619 54 8 H 1S -0.01017 -0.02295 -0.04461 0.21418 55 2S -0.01045 -0.04724 -0.04900 0.17397 0.16356 56 9 C 1S -0.00003 0.00870 0.00994 0.00771 0.01101 57 2S -0.00002 -0.01981 -0.02092 -0.01883 -0.02392 58 2PX 0.00084 0.02971 0.05839 0.01670 0.03281 59 2PY 0.00457 -0.01406 -0.02577 -0.00984 -0.01745 60 2PZ -0.00153 0.00033 0.00212 0.02802 0.06859 61 3S 0.00122 -0.03444 -0.02684 -0.03921 -0.04231 62 3PX -0.00083 0.01082 0.01806 0.02322 0.02622 63 3PY 0.00233 -0.00787 -0.01208 -0.00725 -0.00998 64 3PZ -0.00022 0.00451 0.00381 0.01581 0.02986 65 4XX 0.00029 0.00628 0.00333 -0.00277 -0.00524 66 4YY 0.00026 -0.00055 0.00042 -0.00114 -0.00054 67 4ZZ -0.00054 -0.00299 -0.00222 0.00692 0.00843 68 4XY -0.00001 -0.00556 -0.00530 -0.00176 -0.00085 69 4XZ -0.00024 -0.00292 -0.00476 0.00464 0.00218 70 4YZ 0.00023 -0.00004 0.00066 -0.00331 -0.00404 71 10 H 1S -0.00306 -0.01170 -0.00895 0.02744 0.05070 72 2S -0.00462 -0.01261 -0.00987 0.05151 0.07502 73 11 H 1S 0.00288 -0.01714 -0.01667 -0.01254 -0.01209 74 2S 0.00235 -0.01463 -0.01268 -0.01139 -0.00852 75 12 C 1S -0.00041 -0.00863 -0.01038 0.00558 0.00466 76 2S 0.00080 0.01852 0.02290 -0.01087 -0.01022 77 2PX -0.00049 -0.02539 -0.05304 0.01504 0.01679 78 2PY 0.00004 0.01999 0.02530 -0.01135 -0.00507 79 2PZ -0.00054 0.01187 0.00704 0.00109 -0.01883 80 3S 0.00339 0.04684 0.05226 -0.03769 -0.03543 81 3PX -0.00065 -0.01450 -0.02807 0.00333 0.00365 82 3PY -0.00008 0.00919 0.00584 -0.00265 -0.00249 83 3PZ 0.00012 0.01157 0.00696 -0.00149 -0.00915 84 4XX -0.00017 -0.00220 -0.00272 0.00011 -0.00102 85 4YY 0.00017 0.00014 0.00042 -0.00056 -0.00090 86 4ZZ -0.00007 0.00049 0.00052 0.00131 0.00321 87 4XY -0.00001 0.00063 0.00090 0.00044 0.00155 88 4XZ -0.00001 -0.00124 -0.00214 0.00082 -0.00013 89 4YZ 0.00001 0.00059 0.00125 -0.00017 -0.00045 90 13 H 1S 0.00029 0.00182 0.00349 -0.00148 0.01468 91 2S -0.00062 -0.00486 -0.00478 0.01218 0.02833 92 14 C 1S -0.00011 0.00281 0.00549 -0.00072 0.00191 93 2S 0.00030 -0.00637 -0.01205 0.00046 -0.00502 94 2PX -0.00132 -0.00369 -0.00873 0.00115 0.00076 95 2PY -0.00061 -0.01578 -0.03727 0.00690 -0.00428 96 2PZ -0.00006 -0.00159 -0.00834 -0.00257 -0.00087 97 3S -0.00025 -0.01497 -0.02047 0.00766 -0.00062 98 3PX -0.00054 -0.00518 -0.01216 -0.00259 -0.00537 99 3PY -0.00111 -0.01387 -0.02572 0.01035 0.00467 100 3PZ -0.00018 -0.00121 -0.00587 -0.00161 -0.00206 101 4XX 0.00000 0.00078 0.00175 -0.00041 -0.00045 102 4YY -0.00003 0.00008 -0.00045 0.00012 -0.00005 103 4ZZ 0.00002 -0.00040 -0.00019 -0.00012 0.00060 104 4XY 0.00001 -0.00066 -0.00105 -0.00005 0.00026 105 4XZ 0.00004 -0.00015 -0.00016 -0.00015 -0.00008 106 4YZ -0.00004 0.00079 0.00124 0.00004 -0.00038 107 15 H 1S 0.00032 -0.00239 -0.00361 -0.00191 0.00147 108 2S 0.00004 -0.00381 -0.00446 0.00106 0.00780 109 16 H 1S -0.00034 0.00478 0.01030 -0.00008 -0.00064 110 2S -0.00052 0.01093 0.01785 0.00190 0.00224 56 57 58 59 60 56 9 C 1S 2.05101 57 2S -0.05400 0.30608 58 2PX -0.00019 -0.00152 0.38173 59 2PY -0.00068 -0.00023 0.00366 0.40518 60 2PZ -0.00381 0.00258 -0.00297 -0.00900 0.39629 61 3S -0.18867 0.28885 0.00355 -0.02327 -0.00142 62 3PX 0.00157 -0.00401 0.17113 0.00033 0.00045 63 3PY -0.00067 0.00358 -0.00342 0.17872 -0.00365 64 3PZ 0.00037 0.00279 -0.00341 -0.00356 0.17740 65 4XX -0.01505 -0.00630 -0.00448 -0.00285 -0.01212 66 4YY -0.01767 -0.00091 0.00975 0.01824 0.00154 67 4ZZ -0.01725 -0.00184 -0.00375 -0.01232 0.01608 68 4XY -0.00099 0.00214 -0.00218 0.01343 0.00615 69 4XZ 0.00020 -0.00052 -0.01194 0.00609 -0.00219 70 4YZ 0.00068 -0.00156 0.00598 0.00379 -0.01284 71 10 H 1S -0.05332 0.10257 -0.03089 -0.10722 0.24379 72 2S -0.00549 0.01982 -0.02530 -0.09181 0.21326 73 11 H 1S -0.05225 0.10073 0.08140 0.25347 0.02186 74 2S -0.00554 0.01974 0.07840 0.22681 0.01832 75 12 C 1S 0.01274 -0.02229 -0.04820 0.03789 0.03905 76 2S -0.02434 0.04006 0.09964 -0.07987 -0.08158 77 2PX 0.04583 -0.09207 -0.12378 0.13291 0.12272 78 2PY -0.03065 0.06451 0.12411 -0.06855 -0.07665 79 2PZ -0.03462 0.06936 0.12527 -0.08183 -0.07244 80 3S 0.00249 0.00795 0.08792 -0.06922 -0.08866 81 3PX 0.00482 -0.01951 -0.03980 0.03605 0.04341 82 3PY -0.00131 0.01152 0.04000 -0.02348 -0.03306 83 3PZ -0.00455 0.01652 0.03296 -0.02213 -0.02824 84 4XX -0.00250 0.00441 -0.00668 -0.00518 -0.00453 85 4YY -0.00037 -0.00011 0.00194 0.01162 -0.00033 86 4ZZ 0.00047 -0.00169 -0.00172 -0.00132 0.01093 87 4XY 0.00341 -0.00616 -0.00233 -0.00036 0.00666 88 4XZ 0.00334 -0.00613 -0.00420 0.00655 -0.00219 89 4YZ -0.00342 0.00630 0.00799 -0.00064 -0.00067 90 13 H 1S 0.01184 -0.02707 -0.03086 0.01081 0.03672 91 2S 0.01604 -0.03210 -0.05736 0.02022 0.07759 92 14 C 1S -0.00394 0.00882 0.01071 -0.01387 -0.00016 93 2S 0.00725 -0.01809 -0.02459 0.03198 -0.00153 94 2PX -0.00909 0.02359 0.00619 -0.04440 -0.01353 95 2PY 0.00960 -0.02282 -0.04404 0.01585 0.00730 96 2PZ 0.00479 -0.00701 -0.00996 -0.00330 -0.01562 97 3S 0.00974 -0.01729 -0.02633 0.05165 -0.01916 98 3PX -0.00368 0.00933 -0.01551 -0.02375 -0.01482 99 3PY 0.00404 -0.00662 -0.03011 -0.00412 0.00561 100 3PZ 0.00163 -0.00414 -0.00080 -0.01683 -0.01275 101 4XX -0.00148 0.00273 0.00346 -0.00459 -0.00263 102 4YY -0.00044 0.00072 0.00279 -0.00162 -0.00091 103 4ZZ 0.00078 -0.00143 -0.00315 0.00261 0.00209 104 4XY 0.00090 -0.00182 -0.00407 0.00411 0.00206 105 4XZ 0.00056 -0.00137 -0.00186 0.00190 0.00041 106 4YZ -0.00175 0.00331 0.00525 -0.00414 -0.00225 107 15 H 1S 0.00765 -0.01486 -0.02086 0.02262 0.00326 108 2S 0.00715 -0.01339 -0.03177 0.02188 0.02542 109 16 H 1S -0.00945 0.01991 0.02785 -0.02755 -0.01171 110 2S -0.01215 0.02620 0.04985 -0.05479 -0.01234 61 62 63 64 65 61 3S 0.31269 62 3PX -0.00491 0.08211 63 3PY -0.00611 -0.00402 0.08097 64 3PZ -0.00115 -0.00144 -0.00167 0.08198 65 4XX -0.00589 -0.00113 -0.00166 -0.00522 0.00138 66 4YY 0.00013 0.00378 0.00776 0.00077 -0.00039 67 4ZZ -0.00070 -0.00171 -0.00492 0.00711 -0.00046 68 4XY 0.00131 -0.00074 0.00617 0.00252 -0.00043 69 4XZ -0.00081 -0.00455 0.00246 -0.00087 0.00013 70 4YZ -0.00112 0.00211 0.00169 -0.00560 0.00021 71 10 H 1S 0.09943 -0.01363 -0.04428 0.10931 -0.00870 72 2S 0.00823 -0.00884 -0.03761 0.09372 -0.00692 73 11 H 1S 0.08562 0.03352 0.11179 0.01057 -0.00618 74 2S 0.00552 0.03274 0.09829 0.00926 -0.00494 75 12 C 1S -0.00818 -0.01162 0.01334 0.01123 -0.00238 76 2S 0.02539 0.03279 -0.03471 -0.02446 0.00390 77 2PX -0.11047 -0.03822 0.05197 0.05848 0.00692 78 2PY 0.04180 0.06353 -0.02133 -0.04229 0.00499 79 2PZ 0.09500 0.07499 -0.05558 -0.03341 0.00542 80 3S -0.00485 0.02544 -0.02750 -0.02978 0.00439 81 3PX -0.02676 -0.00548 0.01233 0.01908 0.00468 82 3PY -0.00229 0.02461 -0.00947 -0.01642 0.00452 83 3PZ 0.02254 0.02377 -0.01630 -0.01422 0.00319 84 4XX 0.00590 -0.00179 -0.00257 -0.00255 0.00036 85 4YY 0.00091 0.00039 0.00496 -0.00032 -0.00048 86 4ZZ -0.00450 -0.00129 0.00052 0.00482 -0.00026 87 4XY -0.00721 -0.00145 0.00030 0.00293 -0.00024 88 4XZ -0.00620 -0.00113 0.00238 -0.00101 0.00036 89 4YZ 0.00853 0.00402 -0.00074 -0.00065 -0.00030 90 13 H 1S -0.05935 -0.02582 0.01815 0.02038 -0.00033 91 2S -0.06263 -0.03371 0.02143 0.03554 -0.00208 92 14 C 1S 0.00727 0.00362 -0.00414 0.00052 -0.00077 93 2S -0.01158 -0.00818 0.00944 -0.00256 0.00148 94 2PX 0.03759 0.02491 -0.02006 -0.01790 0.00621 95 2PY -0.03135 -0.00786 -0.00672 0.01596 0.00938 96 2PZ -0.05621 -0.00145 0.00512 -0.01042 0.00413 97 3S -0.01313 -0.00755 0.01765 -0.01075 0.00140 98 3PX 0.01217 0.00664 -0.01174 -0.01129 0.00565 99 3PY -0.01295 -0.00339 -0.00801 0.00656 0.00558 100 3PZ -0.02193 0.00398 -0.00591 -0.00737 0.00346 101 4XX 0.00468 0.00122 -0.00200 -0.00133 -0.00027 102 4YY 0.00027 0.00188 -0.00103 -0.00015 0.00040 103 4ZZ -0.00339 -0.00195 0.00207 0.00053 -0.00022 104 4XY -0.00376 -0.00179 0.00224 0.00087 0.00005 105 4XZ -0.00225 -0.00163 0.00091 0.00087 -0.00010 106 4YZ 0.00607 0.00308 -0.00230 -0.00144 -0.00003 107 15 H 1S -0.04406 -0.01268 0.01659 -0.00247 -0.00019 108 2S -0.04478 -0.01879 0.01759 0.00921 -0.00099 109 16 H 1S 0.05125 0.01923 -0.01352 -0.01383 -0.00088 110 2S 0.05475 0.02814 -0.02563 -0.01246 -0.00096 66 67 68 69 70 66 4YY 0.00156 67 4ZZ -0.00050 0.00159 68 4XY 0.00054 -0.00007 0.00098 69 4XZ 0.00001 -0.00014 0.00025 0.00077 70 4YZ 0.00042 -0.00071 -0.00005 -0.00013 0.00071 71 10 H 1S -0.00476 0.01383 0.00133 -0.00215 -0.00994 72 2S -0.00476 0.01361 0.00095 -0.00177 -0.00881 73 11 H 1S 0.01451 -0.00790 0.00958 0.00115 0.00292 74 2S 0.01407 -0.00726 0.00853 0.00115 0.00378 75 12 C 1S 0.00018 0.00025 0.00428 0.00410 -0.00293 76 2S -0.00078 -0.00155 -0.00838 -0.00762 0.00543 77 2PX -0.00140 0.00032 0.00432 0.00538 -0.00709 78 2PY -0.00948 0.00095 -0.00039 -0.00753 -0.00043 79 2PZ 0.00080 -0.00946 -0.00767 0.00044 0.00082 80 3S -0.00133 -0.00209 -0.00705 -0.00767 0.00560 81 3PX -0.00289 -0.00013 0.00151 0.00176 -0.00385 82 3PY -0.00458 -0.00066 -0.00113 -0.00249 -0.00072 83 3PZ -0.00097 -0.00351 -0.00232 0.00048 -0.00045 84 4XX -0.00063 -0.00008 -0.00005 0.00035 -0.00024 85 4YY 0.00096 -0.00045 0.00040 0.00025 0.00031 86 4ZZ -0.00039 0.00089 0.00027 -0.00032 -0.00043 87 4XY -0.00005 0.00047 0.00019 -0.00004 -0.00019 88 4XZ 0.00017 -0.00040 0.00008 0.00042 -0.00001 89 4YZ 0.00026 -0.00022 0.00008 -0.00008 0.00009 90 13 H 1S -0.00342 0.00668 0.00180 -0.00417 -0.00050 91 2S -0.00326 0.00801 0.00352 -0.00191 -0.00286 92 14 C 1S -0.00143 0.00128 0.00072 -0.00097 -0.00032 93 2S 0.00286 -0.00278 -0.00141 0.00203 0.00066 94 2PX -0.01076 0.00152 0.00161 -0.00104 -0.00461 95 2PY -0.00140 -0.00465 -0.00469 0.00275 -0.00218 96 2PZ -0.00409 -0.00018 -0.00031 -0.00004 -0.00261 97 3S 0.00352 -0.00389 -0.00055 0.00312 0.00101 98 3PX -0.00692 -0.00004 -0.00002 0.00005 -0.00301 99 3PY -0.00318 -0.00140 -0.00199 0.00162 -0.00253 100 3PZ -0.00329 -0.00030 -0.00103 -0.00029 -0.00153 101 4XX 0.00002 0.00005 -0.00007 -0.00013 0.00018 102 4YY -0.00026 -0.00011 -0.00017 -0.00013 -0.00008 103 4ZZ -0.00006 0.00030 0.00031 0.00000 -0.00010 104 4XY -0.00010 0.00011 0.00029 0.00013 -0.00019 105 4XZ 0.00025 -0.00001 -0.00004 0.00003 0.00013 106 4YZ -0.00011 -0.00012 -0.00006 -0.00007 0.00003 107 15 H 1S 0.00014 0.00062 0.00097 0.00042 -0.00068 108 2S -0.00066 0.00248 0.00189 0.00009 -0.00150 109 16 H 1S -0.00181 0.00062 0.00075 -0.00095 0.00013 110 2S -0.00249 0.00113 -0.00037 -0.00201 0.00010 71 72 73 74 75 71 10 H 1S 0.21426 72 2S 0.16758 0.15480 73 11 H 1S -0.02357 -0.04457 0.21477 74 2S -0.04728 -0.04718 0.17366 0.16077 75 12 C 1S 0.00962 0.01277 0.00821 0.01141 2.05350 76 2S -0.02292 -0.02953 -0.02083 -0.02393 -0.06508 77 2PX 0.01648 0.03491 0.01811 0.01976 -0.00271 78 2PY -0.00319 0.00701 -0.02490 -0.05974 0.00263 79 2PZ -0.02822 -0.06658 -0.00794 -0.02262 0.00019 80 3S -0.03995 -0.03749 -0.02917 -0.02536 -0.15696 81 3PX 0.01249 0.01589 -0.00119 -0.00913 0.00398 82 3PY -0.00966 -0.00255 -0.01767 -0.02989 -0.00908 83 3PZ -0.01430 -0.02327 -0.00775 -0.01448 0.00788 84 4XX 0.00034 -0.00108 -0.00411 -0.00565 -0.01386 85 4YY -0.00368 -0.00391 0.00881 0.00903 -0.01500 86 4ZZ 0.00773 0.00922 -0.00181 -0.00197 -0.01831 87 4XY 0.00264 0.00448 -0.00221 -0.00033 0.00237 88 4XZ -0.00512 -0.00347 0.00082 0.00196 0.00222 89 4YZ 0.00087 -0.00161 0.00366 0.00201 0.00267 90 13 H 1S 0.02706 0.05201 -0.01293 -0.01102 -0.05852 91 2S 0.04938 0.07334 -0.01121 -0.00856 -0.00957 92 14 C 1S 0.00810 0.00725 -0.00538 -0.00850 0.02059 93 2S -0.01833 -0.01666 0.01266 0.01848 -0.04030 94 2PX 0.01649 0.01808 -0.04383 -0.07313 0.04227 95 2PY -0.01617 -0.02650 -0.01516 -0.01547 -0.07048 96 2PZ -0.00453 0.01873 -0.01989 -0.02343 0.02817 97 3S -0.03311 -0.02871 0.02353 0.02831 -0.01157 98 3PX 0.00321 0.00436 -0.03194 -0.04868 0.00927 99 3PY 0.00047 -0.00275 -0.02006 -0.02537 -0.01573 100 3PZ -0.00308 0.00590 -0.02127 -0.02471 0.00514 101 4XX 0.00019 -0.00094 -0.00084 -0.00094 0.00093 102 4YY -0.00023 -0.00053 -0.00110 -0.00193 -0.00293 103 4ZZ 0.00118 0.00296 0.00051 0.00073 0.00224 104 4XY 0.00032 0.00159 0.00074 0.00067 0.00348 105 4XZ -0.00066 -0.00056 0.00094 0.00187 -0.00211 106 4YZ 0.00010 -0.00150 -0.00064 -0.00166 0.00273 107 15 H 1S -0.00223 0.01708 0.00367 0.00793 0.01184 108 2S 0.01455 0.03267 0.00189 0.00484 0.01460 109 16 H 1S 0.00568 -0.00136 -0.00724 -0.01700 0.01266 110 2S 0.01246 0.00272 -0.01797 -0.02731 0.01398 76 77 78 79 80 76 2S 0.33042 77 2PX 0.00215 0.36715 78 2PY -0.00465 -0.04033 0.39046 79 2PZ 0.00665 -0.01567 -0.02716 0.39798 80 3S 0.24933 -0.02642 0.03433 -0.03110 0.21435 81 3PX -0.00643 0.17042 0.04236 0.02846 -0.01783 82 3PY 0.02250 0.04168 0.15001 0.01822 0.02678 83 3PZ -0.02068 0.01460 0.02340 0.13411 -0.02453 84 4XX -0.00988 0.00109 0.00614 0.00843 -0.00738 85 4YY -0.00716 -0.00575 -0.01166 0.00039 -0.00520 86 4ZZ -0.00143 0.00353 0.01102 -0.01681 0.00158 87 4XY -0.00579 -0.00082 0.00075 -0.00945 -0.00296 88 4XZ -0.00431 0.00903 -0.00516 0.00525 -0.00441 89 4YZ -0.00573 -0.00864 0.00184 0.00908 -0.00468 90 13 H 1S 0.11083 0.05271 0.09201 -0.24390 0.11019 91 2S 0.02173 0.05174 0.07926 -0.22652 0.03536 92 14 C 1S -0.04099 -0.04086 0.07080 -0.03231 -0.00464 93 2S 0.07179 0.07998 -0.13888 0.06364 0.02141 94 2PX -0.08426 0.10096 0.25359 0.02054 -0.05823 95 2PY 0.14347 0.25152 -0.08922 0.16001 0.07832 96 2PZ -0.05752 0.02459 0.15584 0.03070 -0.03764 97 3S 0.04120 0.06968 -0.12770 0.07021 -0.00161 98 3PX -0.02535 0.09969 0.13772 0.03463 -0.01976 99 3PY 0.04126 0.14048 0.01010 0.08310 0.01651 100 3PZ -0.01082 0.03712 0.08494 0.03593 -0.00753 101 4XX -0.00226 -0.01130 0.00042 0.00001 -0.00078 102 4YY 0.00497 0.00726 0.00639 0.00503 0.00364 103 4ZZ -0.00574 -0.00291 0.00560 -0.01088 -0.00330 104 4XY -0.00670 0.00318 0.00633 -0.00579 -0.00407 105 4XZ 0.00434 -0.00053 -0.00651 -0.00362 0.00378 106 4YZ -0.00479 -0.00537 0.00415 0.00754 -0.00360 107 15 H 1S -0.02915 -0.00911 0.02948 -0.02854 -0.02382 108 2S -0.03458 -0.00370 0.04857 -0.07248 -0.02071 109 16 H 1S -0.02790 -0.02675 0.03166 0.00251 -0.02516 110 2S -0.02698 -0.05442 0.05699 0.01718 -0.01802 81 82 83 84 85 81 3PX 0.09450 82 3PY 0.04609 0.07211 83 3PZ 0.02491 0.02164 0.05195 84 4XX 0.00323 0.00271 0.00440 0.00120 85 4YY -0.00493 -0.00637 -0.00090 -0.00008 0.00119 86 4ZZ 0.00173 0.00372 -0.00477 -0.00021 -0.00038 87 4XY -0.00135 -0.00075 -0.00292 -0.00027 -0.00003 88 4XZ 0.00390 -0.00021 0.00242 0.00015 0.00014 89 4YZ -0.00266 -0.00093 0.00296 0.00042 0.00035 90 13 H 1S 0.01295 0.03544 -0.08104 -0.00743 -0.00630 91 2S 0.01392 0.02539 -0.07058 -0.00525 -0.00458 92 14 C 1S -0.00760 0.01300 -0.00427 0.00076 -0.00290 93 2S 0.01992 -0.03320 0.01157 -0.00203 0.00500 94 2PX 0.10219 0.11033 0.04410 0.01310 -0.00833 95 2PY 0.12210 0.02911 0.05417 0.00045 -0.00773 96 2PZ 0.03427 0.07751 0.03082 0.00009 -0.00566 97 3S 0.01734 -0.03117 0.01615 -0.00114 0.00533 98 3PX 0.07911 0.07216 0.03412 0.00744 -0.00638 99 3PY 0.07910 0.03760 0.03624 0.00272 -0.00590 100 3PZ 0.03371 0.04735 0.02381 0.00138 -0.00414 101 4XX -0.00514 -0.00209 -0.00056 0.00017 0.00022 102 4YY 0.00506 0.00451 0.00240 0.00018 -0.00054 103 4ZZ -0.00180 0.00092 -0.00308 -0.00021 0.00007 104 4XY 0.00193 0.00247 -0.00079 0.00002 -0.00022 105 4XZ -0.00195 -0.00255 -0.00224 -0.00045 0.00001 106 4YZ -0.00066 0.00057 0.00297 0.00060 0.00008 107 15 H 1S -0.00790 0.01333 -0.00527 -0.00301 0.00103 108 2S -0.00525 0.01693 -0.01879 -0.00315 -0.00062 109 16 H 1S -0.00172 -0.00001 0.00503 0.00527 0.00262 110 2S -0.00987 0.00770 0.00995 0.00517 0.00091 86 87 88 89 90 86 4ZZ 0.00159 87 4XY 0.00066 0.00062 88 4XZ -0.00034 -0.00006 0.00059 89 4YZ -0.00058 -0.00026 -0.00019 0.00092 90 13 H 1S 0.01404 0.00455 -0.00460 -0.00919 0.21686 91 2S 0.01411 0.00622 -0.00315 -0.00793 0.17570 92 14 C 1S 0.00269 0.00349 -0.00222 0.00236 0.01376 93 2S -0.00627 -0.00648 0.00464 -0.00433 -0.03064 94 2PX 0.00291 -0.00401 -0.00030 0.00468 0.01018 95 2PY -0.00595 -0.00520 0.00705 -0.00487 -0.02861 96 2PZ 0.00992 0.00535 0.00404 -0.00861 0.02732 97 3S -0.00676 -0.00576 0.00517 -0.00331 -0.04570 98 3PX 0.00156 -0.00275 0.00140 0.00056 0.00735 99 3PY -0.00137 -0.00227 0.00374 -0.00222 -0.01273 100 3PZ 0.00366 0.00108 0.00213 -0.00357 0.00884 101 4XX -0.00028 -0.00003 -0.00037 0.00059 -0.00310 102 4YY 0.00003 -0.00018 0.00006 -0.00002 0.00096 103 4ZZ 0.00080 0.00047 -0.00006 -0.00044 0.00634 104 4XY 0.00062 0.00046 0.00011 -0.00028 0.00361 105 4XZ 0.00007 0.00024 -0.00004 -0.00022 0.00259 106 4YZ -0.00054 -0.00032 -0.00017 0.00083 -0.00737 107 15 H 1S 0.00602 0.00307 0.00243 -0.00720 0.03133 108 2S 0.00834 0.00481 0.00093 -0.00673 0.05896 109 16 H 1S -0.00406 -0.00517 -0.00211 0.00597 -0.02566 110 2S -0.00324 -0.00375 -0.00315 0.00692 -0.02983 91 92 93 94 95 91 2S 0.16419 92 14 C 1S 0.01783 2.05331 93 2S -0.03690 -0.06306 0.31949 94 2PX 0.01605 0.00154 -0.00187 0.37310 95 2PY -0.06172 -0.00195 0.00265 -0.03782 0.38906 96 2PZ 0.06340 0.00055 -0.00116 -0.01937 -0.01909 97 3S -0.04483 -0.16366 0.26809 -0.00788 0.00455 98 3PX 0.00728 -0.00347 0.00926 0.19965 0.03721 99 3PY -0.02149 0.00623 -0.01583 0.03680 0.18578 100 3PZ 0.01949 -0.00284 0.00680 0.02762 0.02195 101 4XX -0.00318 -0.01577 -0.00720 0.00072 -0.00745 102 4YY -0.00070 -0.01637 -0.00549 0.00550 0.01145 103 4ZZ 0.00825 -0.01969 0.00077 -0.00076 -0.01278 104 4XY 0.00539 0.00394 -0.00872 -0.00020 -0.00037 105 4XZ 0.00143 0.00374 -0.00757 -0.01264 0.00667 106 4YZ -0.00684 0.00170 -0.00386 0.01050 -0.00330 107 15 H 1S 0.05574 -0.05974 0.11555 -0.04656 -0.09648 108 2S 0.07951 -0.01338 0.03456 -0.04464 -0.07983 109 16 H 1S -0.02833 -0.06006 0.11687 0.17956 -0.12324 110 2S -0.03244 -0.01442 0.03719 0.15378 -0.10057 96 97 98 99 100 96 2PZ 0.39780 97 3S 0.01018 0.23644 98 3PX 0.02402 0.00542 0.11997 99 3PY 0.02346 -0.01156 0.05078 0.10180 100 3PZ 0.16285 0.00911 0.03448 0.02923 0.07390 101 4XX -0.01017 -0.00532 -0.00195 -0.00415 -0.00480 102 4YY 0.00040 -0.00392 0.00466 0.00667 0.00175 103 4ZZ 0.01362 0.00178 -0.00093 -0.00529 0.00436 104 4XY 0.01105 -0.00693 0.00067 0.00133 0.00409 105 4XZ -0.00130 -0.00644 -0.00626 0.00162 -0.00151 106 4YZ -0.01125 -0.00326 0.00394 -0.00079 -0.00383 107 15 H 1S 0.23912 0.10446 -0.01392 -0.03960 0.08876 108 2S 0.20607 0.03207 -0.01559 -0.02950 0.07392 109 16 H 1S -0.14696 0.09300 0.07003 -0.05328 -0.04985 110 2S -0.13209 0.02452 0.05755 -0.04055 -0.04509 101 102 103 104 105 101 4XX 0.00085 102 4YY 0.00003 0.00076 103 4ZZ -0.00009 -0.00024 0.00121 104 4XY -0.00023 0.00009 0.00046 0.00071 105 4XZ 0.00002 0.00009 -0.00018 0.00022 0.00074 106 4YZ 0.00060 0.00011 -0.00054 -0.00035 -0.00036 107 15 H 1S -0.00719 -0.00485 0.01241 0.00391 -0.00333 108 2S -0.00567 -0.00333 0.01103 0.00577 -0.00072 109 16 H 1S 0.00439 -0.00269 -0.00153 -0.00785 -0.01013 110 2S 0.00557 -0.00106 -0.00275 -0.00587 -0.00733 106 107 108 109 110 106 4YZ 0.00096 107 15 H 1S -0.00941 0.21383 108 2S -0.00859 0.16356 0.14151 109 16 H 1S 0.00901 -0.03769 -0.06319 0.21420 110 2S 0.00940 -0.06322 -0.07052 0.16355 0.13944 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05328 2 2S -0.01379 0.31908 3 2PX 0.00000 0.00000 0.40417 4 2PY 0.00000 0.00000 0.00000 0.40376 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.35144 6 3S -0.03016 0.21736 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.09624 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08994 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12714 10 4XX -0.00140 -0.00189 0.00000 0.00000 0.00000 11 4YY -0.00165 0.00221 0.00000 0.00000 0.00000 12 4ZZ -0.00105 -0.00883 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03159 0.02930 0.04681 0.02075 17 2S -0.00123 0.01640 0.01768 0.02996 0.01295 18 3 H 1S -0.00199 0.03224 0.01541 0.08148 0.00054 19 2S -0.00136 0.01805 0.00886 0.05078 0.00042 20 4 C 1S 0.00000 -0.00083 -0.00316 -0.00018 -0.00054 21 2S -0.00085 0.01504 0.04125 0.00235 0.00715 22 2PX -0.00322 0.04074 0.04951 0.00823 0.03386 23 2PY -0.00014 0.00182 0.00767 0.00340 -0.00139 24 2PZ -0.00057 0.00717 0.03408 -0.00133 0.01140 25 3S -0.00028 0.00780 0.02217 0.00108 0.00277 26 3PX -0.00164 0.01847 0.00157 0.00187 0.01448 27 3PY -0.00011 0.00121 0.00333 0.00469 -0.00086 28 3PZ -0.00030 0.00329 0.01407 -0.00144 0.02975 29 4XX -0.00019 0.00209 -0.00095 0.00053 0.00166 30 4YY 0.00001 -0.00079 -0.00130 0.00009 -0.00026 31 4ZZ 0.00001 -0.00038 -0.00043 -0.00002 0.00001 32 4XY -0.00004 0.00032 0.00042 0.00156 0.00019 33 4XZ -0.00009 0.00076 0.00130 0.00017 0.00054 34 4YZ -0.00001 0.00010 0.00031 0.00025 0.00004 35 5 H 1S 0.00000 -0.00029 -0.00059 -0.00004 -0.00018 36 2S 0.00027 -0.00425 -0.00726 -0.00062 -0.00243 37 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 -0.00005 -0.00011 -0.00010 0.00000 39 2PX 0.00000 -0.00015 -0.00014 -0.00022 -0.00003 40 2PY 0.00000 -0.00008 -0.00029 -0.00007 -0.00001 41 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00002 42 3S 0.00004 -0.00068 -0.00083 -0.00262 0.00009 43 3PX 0.00006 -0.00110 -0.00012 -0.00095 0.00028 44 3PY 0.00003 -0.00038 -0.00257 -0.00051 0.00009 45 3PZ 0.00000 -0.00008 0.00020 0.00000 -0.00014 46 4XX 0.00000 0.00001 0.00001 0.00003 0.00001 47 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 48 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00001 0.00003 0.00002 0.00001 50 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00001 0.00000 0.00000 52 7 H 1S 0.00000 -0.00001 -0.00001 -0.00002 0.00000 53 2S 0.00003 -0.00062 -0.00080 0.00001 0.00002 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S 0.00000 0.00016 0.00047 0.00002 -0.00036 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00003 -0.00004 0.00006 -0.00002 62 3PX 0.00000 0.00004 -0.00014 0.00009 -0.00004 63 3PY 0.00000 -0.00001 0.00000 -0.00001 0.00000 64 3PZ 0.00000 0.00001 0.00002 0.00001 0.00001 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00002 0.00009 0.00000 0.00004 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.23571 7 3PX 0.00000 0.07953 8 3PY 0.00000 0.00000 0.06573 9 3PZ 0.00000 0.00000 0.00000 0.15285 10 4XX -0.00105 0.00000 0.00000 0.00000 0.00066 11 4YY 0.00226 0.00000 0.00000 0.00000 -0.00010 12 4ZZ -0.00595 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 H 1S 0.03862 0.01618 0.02323 0.01099 -0.00024 17 2S 0.02126 0.01405 0.02336 0.01029 -0.00006 18 3 H 1S 0.03545 0.00982 0.04213 0.00012 -0.00087 19 2S 0.01856 0.00824 0.04032 0.00024 -0.00144 20 4 C 1S -0.00082 -0.00203 -0.00016 -0.00034 -0.00019 21 2S 0.01557 0.02243 0.00204 0.00369 0.00214 22 2PX 0.03444 0.00436 0.00366 0.01708 -0.00071 23 2PY 0.00063 0.00343 0.00677 -0.00119 0.00049 24 2PZ 0.00623 0.01693 -0.00128 0.03120 0.00148 25 3S 0.00014 0.01415 0.00101 0.00035 0.00200 26 3PX 0.01955 0.00055 0.00208 0.01419 -0.00100 27 3PY 0.00007 0.00255 0.00768 -0.00122 0.00026 28 3PZ 0.00385 0.01413 -0.00174 0.05927 0.00096 29 4XX 0.00227 -0.00107 0.00029 0.00133 -0.00010 30 4YY -0.00197 -0.00100 -0.00018 -0.00037 -0.00001 31 4ZZ -0.00056 0.00036 -0.00011 -0.00061 0.00000 32 4XY 0.00013 0.00002 0.00057 0.00001 -0.00003 33 4XZ 0.00023 0.00010 0.00000 0.00072 0.00010 34 4YZ 0.00005 0.00006 0.00013 0.00008 -0.00001 35 5 H 1S -0.00380 -0.00279 0.00002 -0.00071 0.00005 36 2S -0.01188 -0.00869 -0.00036 -0.00285 0.00019 37 6 C 1S 0.00005 0.00005 0.00004 0.00000 0.00000 38 2S -0.00097 -0.00085 -0.00084 -0.00002 0.00000 39 2PX -0.00179 0.00005 -0.00022 -0.00030 0.00000 40 2PY -0.00051 -0.00221 0.00012 -0.00009 0.00001 41 2PZ -0.00023 -0.00028 0.00017 -0.00078 0.00000 42 3S -0.00309 -0.00196 -0.00452 0.00005 -0.00004 43 3PX -0.00313 0.00017 0.00040 0.00043 -0.00002 44 3PY -0.00032 -0.00505 0.00008 0.00024 -0.00003 45 3PZ -0.00051 0.00012 0.00019 -0.00084 0.00002 46 4XX 0.00011 -0.00005 0.00024 0.00014 0.00000 47 4YY -0.00011 0.00007 -0.00004 -0.00007 0.00000 48 4ZZ 0.00004 0.00008 -0.00006 -0.00002 0.00000 49 4XY 0.00008 0.00004 0.00005 0.00002 0.00000 50 4XZ 0.00000 0.00004 -0.00002 0.00009 0.00000 51 4YZ 0.00002 0.00007 -0.00001 0.00010 0.00000 52 7 H 1S -0.00071 -0.00001 -0.00021 -0.00002 0.00000 53 2S -0.00341 -0.00096 0.00063 -0.00004 -0.00001 54 8 H 1S 0.00008 0.00026 -0.00016 -0.00030 0.00000 55 2S 0.00117 0.00259 -0.00093 -0.00280 0.00001 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00001 -0.00005 0.00002 -0.00001 0.00000 58 2PX 0.00006 -0.00017 0.00004 -0.00004 0.00000 59 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 61 3S 0.00032 -0.00096 0.00052 -0.00025 -0.00001 62 3PX 0.00043 -0.00131 0.00042 -0.00033 -0.00001 63 3PY -0.00001 0.00014 -0.00001 0.00002 0.00000 64 3PZ 0.00005 0.00007 0.00003 0.00008 0.00000 65 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00014 0.00073 -0.00006 0.00052 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S -0.00003 0.00004 -0.00007 0.00002 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S -0.00003 -0.00006 0.00000 0.00001 0.00000 81 3PX 0.00008 0.00014 -0.00001 0.00002 0.00000 82 3PY 0.00002 0.00002 0.00000 0.00001 0.00000 83 3PZ -0.00001 0.00000 0.00000 0.00001 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00003 0.00008 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00120 12 4ZZ -0.00001 0.00085 13 4XY 0.00000 0.00000 0.00138 14 4XZ 0.00000 0.00000 0.00000 0.00063 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00046 16 2 H 1S 0.00076 -0.00023 0.00274 0.00092 0.00163 17 2S 0.00025 0.00059 0.00067 0.00016 0.00031 18 3 H 1S 0.00481 -0.00081 0.00230 0.00004 0.00003 19 2S 0.00404 -0.00138 0.00052 0.00002 -0.00001 20 4 C 1S 0.00001 0.00001 -0.00003 -0.00010 -0.00001 21 2S -0.00076 -0.00042 0.00030 0.00082 0.00008 22 2PX -0.00126 -0.00064 0.00055 0.00131 0.00026 23 2PY 0.00007 -0.00001 0.00151 0.00018 0.00025 24 2PZ -0.00022 0.00001 0.00022 0.00044 0.00001 25 3S -0.00133 -0.00034 0.00005 0.00020 0.00002 26 3PX -0.00048 0.00017 0.00003 0.00006 0.00004 27 3PY -0.00013 -0.00007 0.00044 0.00001 0.00008 28 3PZ -0.00015 -0.00055 0.00001 0.00057 0.00004 29 4XX 0.00000 0.00000 -0.00001 0.00010 -0.00001 30 4YY 0.00003 0.00001 0.00000 -0.00003 0.00000 31 4ZZ 0.00001 0.00000 -0.00003 0.00001 0.00000 32 4XY -0.00001 -0.00003 -0.00022 -0.00004 -0.00004 33 4XZ -0.00003 0.00001 -0.00004 -0.00001 0.00001 34 4YZ 0.00000 0.00000 -0.00004 0.00001 0.00000 35 5 H 1S -0.00001 0.00002 0.00005 0.00005 0.00001 36 2S -0.00005 0.00030 0.00021 0.00012 0.00005 37 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00001 0.00000 0.00002 0.00000 0.00000 39 2PX 0.00002 0.00000 0.00004 0.00000 0.00000 40 2PY 0.00001 0.00000 0.00005 0.00000 0.00000 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S 0.00016 -0.00003 0.00020 -0.00003 0.00001 43 3PX 0.00014 -0.00002 0.00018 0.00000 0.00003 44 3PY 0.00016 -0.00003 0.00017 -0.00002 0.00001 45 3PZ -0.00001 0.00000 0.00001 0.00001 0.00000 46 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 2S 0.00004 0.00002 -0.00006 0.00000 0.00000 54 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 2S -0.00002 -0.00001 -0.00002 0.00000 0.00000 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 0.00000 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00000 0.00000 0.00000 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21404 17 2S 0.10919 0.14547 18 3 H 1S -0.00052 -0.00853 0.21416 19 2S -0.00836 -0.02676 0.10782 0.13963 20 4 C 1S 0.00000 0.00022 0.00000 0.00021 2.05335 21 2S -0.00024 -0.00391 -0.00023 -0.00304 -0.01429 22 2PX -0.00056 -0.00656 -0.00044 -0.00492 0.00000 23 2PY -0.00004 -0.00110 -0.00026 -0.00398 0.00000 24 2PZ -0.00017 -0.00234 -0.00003 -0.00025 0.00000 25 3S -0.00169 -0.00495 -0.00194 -0.00525 -0.02842 26 3PX -0.00245 -0.00794 0.00015 -0.00198 0.00000 27 3PY 0.00007 -0.00095 -0.00077 -0.00422 0.00000 28 3PZ -0.00065 -0.00262 0.00008 0.00007 0.00000 29 4XX 0.00005 0.00020 0.00001 -0.00014 -0.00132 30 4YY -0.00001 -0.00002 0.00003 0.00050 -0.00140 31 4ZZ 0.00001 0.00027 0.00000 -0.00008 -0.00104 32 4XY 0.00004 0.00019 0.00011 0.00039 0.00000 33 4XZ 0.00004 0.00014 -0.00001 -0.00006 0.00000 34 4YZ 0.00001 0.00005 0.00001 0.00003 0.00000 35 5 H 1S 0.00000 0.00047 -0.00002 -0.00121 -0.00193 36 2S 0.00042 0.00502 -0.00108 -0.00547 -0.00086 37 6 C 1S 0.00000 0.00002 0.00000 0.00000 0.00000 38 2S 0.00000 -0.00037 0.00000 0.00010 -0.00020 39 2PX -0.00002 -0.00062 0.00000 0.00020 -0.00028 40 2PY 0.00000 -0.00047 0.00000 0.00022 -0.00128 41 2PZ 0.00000 0.00004 0.00000 0.00001 0.00000 42 3S -0.00067 -0.00436 0.00009 0.00147 -0.00056 43 3PX -0.00085 -0.00327 0.00006 0.00115 -0.00040 44 3PY -0.00014 -0.00144 0.00013 0.00163 -0.00198 45 3PZ -0.00010 -0.00010 0.00000 0.00002 0.00001 46 4XX 0.00000 -0.00001 0.00000 -0.00001 0.00000 47 4YY 0.00000 0.00000 0.00000 0.00001 -0.00009 48 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 49 4XY 0.00000 -0.00003 0.00000 0.00000 -0.00007 50 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00000 0.00057 0.00000 0.00001 0.00000 53 2S 0.00071 0.00594 0.00000 0.00004 0.00018 54 8 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 55 2S 0.00002 0.00017 0.00000 -0.00021 0.00016 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 3S 0.00000 -0.00003 0.00000 -0.00003 0.00005 62 3PX 0.00001 0.00015 0.00000 -0.00008 0.00012 63 3PY 0.00000 0.00000 0.00000 0.00001 0.00007 64 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 0.00004 0.00000 -0.00004 0.00001 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PX 0.00000 0.00000 0.00000 0.00000 0.00001 82 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 2S 0.33099 22 2PX 0.00000 0.41060 23 2PY 0.00000 0.00000 0.39877 24 2PZ 0.00000 0.00000 0.00000 0.34603 25 3S 0.19956 0.00000 0.00000 0.00000 0.20683 26 3PX 0.00000 0.07507 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.07565 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.11068 0.00000 29 4XX -0.00261 0.00000 0.00000 0.00000 -0.00187 30 4YY -0.00186 0.00000 0.00000 0.00000 0.00004 31 4ZZ -0.00853 0.00000 0.00000 0.00000 -0.00471 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.03057 0.02720 0.05115 0.02018 0.04315 36 2S 0.01016 0.01678 0.03308 0.01266 0.02625 37 6 C 1S -0.00022 -0.00027 -0.00114 -0.00001 0.00007 38 2S 0.00542 0.00523 0.02174 0.00009 0.00327 39 2PX 0.00553 -0.00018 0.01805 -0.00003 0.00316 40 2PY 0.02501 0.01758 0.05066 0.00033 0.02655 41 2PZ 0.00004 -0.00007 0.00025 0.00217 0.00009 42 3S 0.00872 0.00506 0.02811 0.00026 0.00193 43 3PX 0.00600 0.00047 0.01183 -0.00003 0.00203 44 3PY 0.02214 0.00825 0.01712 0.00009 0.02360 45 3PZ -0.00016 -0.00003 0.00021 0.00561 -0.00012 46 4XX -0.00013 -0.00014 -0.00010 -0.00001 -0.00048 47 4YY 0.00183 0.00152 0.00031 0.00001 0.00225 48 4ZZ -0.00034 -0.00014 -0.00058 0.00000 -0.00100 49 4XY 0.00121 -0.00003 0.00192 0.00002 0.00058 50 4XZ 0.00000 0.00000 0.00002 0.00028 0.00001 51 4YZ 0.00002 0.00002 0.00002 0.00101 0.00001 52 7 H 1S -0.00017 0.00000 -0.00049 -0.00005 -0.00300 53 2S -0.00320 0.00001 -0.00732 -0.00101 -0.00980 54 8 H 1S -0.00016 -0.00012 -0.00032 -0.00006 -0.00182 55 2S -0.00266 -0.00113 -0.00481 -0.00192 -0.00602 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00003 57 2S -0.00003 -0.00009 -0.00004 -0.00001 -0.00044 58 2PX -0.00010 -0.00018 -0.00016 -0.00002 -0.00078 59 2PY -0.00005 -0.00008 -0.00004 0.00000 -0.00148 60 2PZ -0.00001 -0.00003 -0.00002 0.00000 -0.00019 61 3S -0.00064 -0.00299 0.00035 -0.00076 -0.00266 62 3PX -0.00179 -0.00171 -0.00132 -0.00074 -0.00334 63 3PY -0.00092 0.00026 -0.00018 0.00022 -0.00381 64 3PZ 0.00005 -0.00076 -0.00017 -0.00024 -0.00038 65 4XX 0.00000 0.00002 0.00001 0.00000 0.00002 66 4YY 0.00000 0.00001 0.00000 0.00000 0.00011 67 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00006 68 4XY 0.00001 0.00003 0.00002 0.00000 0.00011 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 70 4YZ 0.00000 0.00001 0.00000 0.00000 0.00001 71 10 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00023 72 2S -0.00021 -0.00025 -0.00028 0.00043 -0.00131 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00008 74 2S 0.00009 0.00019 0.00017 0.00003 0.00123 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 -0.00009 77 2PX 0.00000 -0.00001 0.00000 0.00000 -0.00060 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S -0.00004 0.00011 -0.00001 0.00000 -0.00055 81 3PX -0.00032 -0.00033 -0.00004 0.00000 -0.00270 82 3PY 0.00000 -0.00009 -0.00003 0.00000 -0.00006 83 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 -0.00001 -0.00001 0.00000 -0.00003 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00001 94 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00013 98 3PX -0.00001 -0.00004 -0.00001 0.00001 -0.00023 99 3PY 0.00000 0.00000 -0.00001 0.00000 0.00007 100 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00004 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 -0.00003 26 27 28 29 30 26 3PX 0.05434 27 3PY 0.00000 0.05309 28 3PZ 0.00000 0.00000 0.12165 29 4XX 0.00000 0.00000 0.00000 0.00087 30 4YY 0.00000 0.00000 0.00000 -0.00011 0.00109 31 4ZZ 0.00000 0.00000 0.00000 0.00002 0.00007 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 5 H 1S 0.01383 0.02380 0.01010 -0.00049 0.00121 36 2S 0.01257 0.02110 0.00835 -0.00057 0.00159 37 6 C 1S -0.00003 -0.00050 -0.00001 0.00000 -0.00009 38 2S 0.00178 0.01124 0.00009 -0.00017 0.00168 39 2PX -0.00240 0.00589 -0.00002 -0.00015 0.00157 40 2PY 0.00751 0.01144 0.00003 -0.00027 -0.00023 41 2PZ -0.00001 0.00017 0.00034 -0.00001 -0.00001 42 3S -0.00017 0.00982 0.00017 -0.00046 0.00230 43 3PX -0.00025 0.00574 -0.00008 -0.00047 0.00081 44 3PY 0.00375 0.00181 -0.00011 -0.00016 -0.00018 45 3PZ -0.00003 0.00027 0.00417 0.00000 0.00000 46 4XX -0.00040 0.00024 -0.00005 0.00001 -0.00008 47 4YY 0.00099 0.00000 0.00003 -0.00009 0.00009 48 4ZZ -0.00024 -0.00083 0.00001 0.00000 0.00000 49 4XY 0.00000 0.00022 0.00000 0.00000 -0.00010 50 4XZ 0.00001 0.00001 0.00025 0.00000 -0.00001 51 4YZ 0.00000 0.00001 0.00078 0.00000 0.00001 52 7 H 1S -0.00001 -0.00380 -0.00019 -0.00001 0.00011 53 2S 0.00001 -0.01053 -0.00128 -0.00018 0.00069 54 8 H 1S -0.00045 -0.00207 -0.00148 0.00000 0.00002 55 2S -0.00020 -0.00735 -0.00648 -0.00008 -0.00008 56 9 C 1S 0.00010 0.00000 0.00002 0.00000 0.00000 57 2S -0.00149 -0.00010 -0.00035 0.00001 0.00000 58 2PX -0.00164 -0.00054 -0.00054 0.00004 -0.00001 59 2PY -0.00091 -0.00049 -0.00005 0.00001 0.00000 60 2PZ -0.00018 0.00001 -0.00003 0.00001 0.00000 61 3S -0.00800 0.00177 -0.00347 0.00026 -0.00013 62 3PX -0.00304 -0.00013 -0.00216 0.00037 -0.00019 63 3PY -0.00033 -0.00007 0.00050 0.00003 0.00000 64 3PZ -0.00057 -0.00011 -0.00070 0.00009 -0.00005 65 4XX 0.00002 -0.00009 0.00000 0.00000 0.00000 66 4YY 0.00018 0.00010 0.00003 0.00000 0.00000 67 4ZZ -0.00009 -0.00005 0.00000 0.00000 0.00000 68 4XY 0.00010 0.00005 0.00003 0.00000 0.00000 69 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 70 4YZ 0.00003 0.00001 0.00000 0.00000 0.00000 71 10 H 1S -0.00037 -0.00020 -0.00018 0.00000 0.00000 72 2S -0.00038 -0.00123 0.00201 -0.00003 -0.00001 73 11 H 1S 0.00008 0.00016 0.00001 0.00000 0.00000 74 2S 0.00140 0.00161 0.00036 -0.00001 0.00001 75 12 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 76 2S -0.00009 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00010 0.00016 0.00000 0.00000 0.00000 78 2PY 0.00011 -0.00015 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 80 3S 0.00008 -0.00005 0.00000 0.00000 0.00001 81 3PX 0.00118 0.00077 0.00001 0.00002 0.00000 82 3PY 0.00023 -0.00089 0.00000 0.00001 0.00000 83 3PZ 0.00000 0.00000 -0.00016 0.00000 0.00000 84 4XX -0.00005 -0.00002 0.00000 0.00000 0.00000 85 4YY 0.00002 0.00001 0.00000 0.00000 0.00000 86 4ZZ -0.00001 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S -0.00003 0.00000 0.00000 0.00000 0.00000 91 2S -0.00027 -0.00005 -0.00003 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00011 -0.00005 0.00001 0.00000 0.00000 95 2PY 0.00000 -0.00001 0.00000 0.00000 0.00000 96 2PZ 0.00001 0.00000 0.00000 0.00000 0.00000 97 3S 0.00011 -0.00003 0.00001 0.00000 0.00000 98 3PX 0.00105 -0.00041 0.00018 0.00000 0.00000 99 3PY -0.00009 -0.00019 -0.00002 0.00000 0.00000 100 3PZ 0.00009 -0.00002 -0.00007 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00003 0.00000 0.00002 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00001 0.00000 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00079 32 4XY 0.00000 0.00143 33 4XZ 0.00000 0.00000 0.00071 34 4YZ 0.00000 0.00000 0.00000 0.00080 35 5 H 1S -0.00030 0.00289 0.00081 0.00185 0.21613 36 2S 0.00050 0.00067 0.00013 0.00035 0.11050 37 6 C 1S 0.00000 -0.00007 0.00000 0.00000 0.00000 38 2S -0.00021 0.00109 0.00001 0.00000 -0.00015 39 2PX -0.00010 -0.00003 0.00000 0.00001 0.00000 40 2PY -0.00055 0.00172 0.00004 -0.00001 -0.00055 41 2PZ 0.00000 0.00002 0.00029 0.00108 -0.00004 42 3S -0.00076 0.00076 0.00001 -0.00001 -0.00326 43 3PX -0.00027 0.00003 0.00000 0.00000 -0.00013 44 3PY -0.00101 0.00025 0.00001 0.00000 -0.00553 45 3PZ 0.00000 0.00000 0.00012 0.00056 -0.00022 46 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4YY -0.00001 -0.00008 0.00000 0.00001 0.00006 48 4ZZ 0.00001 -0.00001 0.00000 0.00000 0.00000 49 4XY -0.00002 0.00002 0.00000 -0.00001 0.00000 50 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 51 4YZ 0.00000 -0.00001 -0.00004 -0.00011 0.00002 52 7 H 1S 0.00000 0.00000 0.00000 0.00003 0.00000 53 2S 0.00010 -0.00001 0.00000 0.00015 0.00039 54 8 H 1S 0.00001 0.00002 0.00002 0.00006 0.00000 55 2S 0.00025 0.00002 0.00009 0.00027 -0.00026 56 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 2S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2PX 0.00000 0.00003 0.00001 0.00001 0.00000 59 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 61 3S -0.00005 0.00003 0.00005 0.00001 -0.00029 62 3PX -0.00004 0.00006 0.00006 0.00005 -0.00003 63 3PY 0.00003 0.00000 0.00001 0.00000 -0.00007 64 3PZ -0.00001 0.00003 0.00000 0.00000 -0.00019 65 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 66 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 67 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00004 -0.00001 -0.00003 -0.00002 0.00000 73 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 0.00000 0.00000 0.00000 0.00000 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00000 -0.00001 0.00000 0.00000 0.00016 81 3PX 0.00000 -0.00001 0.00000 0.00000 0.00007 82 3PY 0.00000 0.00000 0.00000 0.00000 -0.00010 83 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 -0.00001 98 3PX 0.00000 0.00000 0.00000 0.00000 -0.00008 99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.15651 37 6 C 1S 0.00020 2.05100 38 2S -0.00325 -0.01181 0.30592 39 2PX 0.00000 0.00000 0.00000 0.39008 40 2PY -0.00899 0.00000 0.00000 0.00000 0.39189 41 2PZ -0.00051 0.00000 0.00000 0.00000 0.00000 42 3S -0.01650 -0.03489 0.23522 0.00000 0.00000 43 3PX -0.00019 0.00000 0.00000 0.10245 0.00000 44 3PY -0.01925 0.00000 0.00000 0.00000 0.10042 45 3PZ -0.00028 0.00000 0.00000 0.00000 0.00000 46 4XX -0.00010 -0.00126 -0.00325 0.00000 0.00000 47 4YY 0.00038 -0.00130 -0.00249 0.00000 0.00000 48 4ZZ 0.00007 -0.00139 -0.00071 0.00000 0.00000 49 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00010 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00036 -0.00168 0.02766 0.03427 0.04018 53 2S 0.00464 -0.00058 0.01032 0.02188 0.02622 54 8 H 1S -0.00023 -0.00162 0.02650 0.00179 0.01197 55 2S -0.00059 -0.00048 0.00867 0.00111 0.00759 56 9 C 1S 0.00000 0.00000 -0.00013 -0.00088 0.00000 57 2S -0.00011 -0.00013 0.00352 0.01867 0.00004 58 2PX -0.00018 -0.00086 0.01823 0.04551 0.00008 59 2PY -0.00011 0.00000 0.00000 0.00003 0.00025 60 2PZ -0.00008 -0.00024 0.00516 0.01673 0.00002 61 3S -0.00168 0.00029 -0.00010 0.02168 0.00012 62 3PX 0.00026 -0.00102 0.01452 0.01589 0.00000 63 3PY -0.00024 0.00000 -0.00001 0.00003 -0.00016 64 3PZ -0.00080 -0.00037 0.00409 0.01024 0.00002 65 4XX -0.00003 -0.00007 0.00158 0.00005 0.00000 66 4YY 0.00004 0.00000 -0.00022 -0.00050 0.00000 67 4ZZ 0.00000 0.00000 -0.00014 -0.00003 -0.00001 68 4XY -0.00002 0.00000 0.00000 0.00000 0.00090 69 4XZ -0.00001 -0.00005 0.00090 0.00169 0.00001 70 4YZ 0.00000 0.00000 0.00000 0.00001 0.00019 71 10 H 1S 0.00000 0.00000 -0.00013 -0.00013 -0.00002 72 2S 0.00004 0.00013 -0.00235 -0.00172 -0.00052 73 11 H 1S 0.00000 0.00000 -0.00013 -0.00028 -0.00013 74 2S 0.00006 0.00015 -0.00223 -0.00478 -0.00175 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00000 0.00000 -0.00003 -0.00014 -0.00001 77 2PX 0.00079 0.00000 -0.00012 -0.00036 -0.00005 78 2PY 0.00020 0.00000 -0.00002 -0.00012 0.00000 79 2PZ 0.00007 0.00000 0.00000 0.00000 0.00000 80 3S 0.00158 0.00004 -0.00055 -0.00275 -0.00029 81 3PX 0.00436 0.00011 -0.00143 -0.00251 -0.00071 82 3PY 0.00096 0.00000 0.00007 -0.00024 0.00005 83 3PZ 0.00012 0.00000 0.00002 0.00000 -0.00002 84 4XX -0.00004 0.00000 0.00001 0.00009 0.00000 85 4YY 0.00002 0.00000 0.00000 -0.00001 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00001 0.00000 0.00000 0.00002 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 91 2S 0.00012 0.00000 -0.00008 -0.00010 -0.00002 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S -0.00002 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00023 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00002 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00004 0.00000 0.00000 0.00000 0.00000 97 3S -0.00017 0.00000 0.00002 0.00009 0.00001 98 3PX 0.00179 0.00000 -0.00009 -0.00032 -0.00003 99 3PY 0.00014 0.00000 0.00007 0.00027 0.00000 100 3PZ 0.00034 0.00000 0.00000 -0.00001 0.00000 101 4XX 0.00001 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00005 0.00000 0.00000 0.00001 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00003 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 2PZ 0.40067 42 3S 0.00000 0.31873 43 3PX 0.00000 0.00000 0.08665 44 3PY 0.00000 0.00000 0.00000 0.08305 45 3PZ 0.09972 0.00000 0.00000 0.00000 0.07968 46 4XX 0.00000 -0.00256 0.00000 0.00000 0.00000 47 4YY 0.00000 -0.00151 0.00000 0.00000 0.00000 48 4ZZ 0.00000 -0.00012 0.00000 0.00000 0.00000 49 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.02350 0.03370 0.02192 0.02530 0.01363 53 2S 0.01507 0.00349 0.02192 0.02557 0.01302 54 8 H 1S 0.08258 0.03444 0.00153 0.00797 0.05074 55 2S 0.05482 0.00900 0.00145 0.00763 0.05136 56 9 C 1S -0.00022 0.00024 -0.00112 -0.00001 -0.00024 57 2S 0.00472 0.00076 0.01517 0.00005 0.00337 58 2PX 0.01622 0.02101 0.01714 0.00003 0.00971 59 2PY 0.00001 -0.00013 0.00011 0.00221 0.00002 60 2PZ 0.00010 0.00709 0.01058 -0.00001 -0.00306 61 3S 0.00589 -0.01231 0.01367 0.00019 0.00318 62 3PX 0.01221 0.01206 0.00367 -0.00001 0.00855 63 3PY 0.00001 -0.00020 0.00007 0.00145 0.00001 64 3PZ -0.00289 0.00611 0.00801 0.00000 -0.00532 65 4XX 0.00145 0.00320 0.00028 0.00000 0.00120 66 4YY -0.00011 -0.00147 -0.00102 0.00000 -0.00031 67 4ZZ -0.00015 -0.00048 -0.00019 0.00000 -0.00052 68 4XY 0.00000 0.00000 0.00000 0.00056 0.00000 69 4XZ -0.00004 0.00049 0.00029 0.00000 0.00006 70 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 71 10 H 1S -0.00032 -0.00203 -0.00184 0.00014 -0.00275 72 2S -0.00532 -0.00669 -0.00376 -0.00028 -0.00935 73 11 H 1S -0.00006 -0.00334 -0.00178 -0.00013 -0.00063 74 2S -0.00090 -0.01180 -0.00715 -0.00137 -0.00190 75 12 C 1S 0.00000 0.00004 0.00015 0.00002 0.00000 76 2S 0.00000 -0.00063 -0.00219 -0.00032 -0.00002 77 2PX 0.00000 -0.00377 -0.00404 -0.00019 0.00009 78 2PY 0.00000 0.00053 -0.00088 -0.00021 -0.00002 79 2PZ -0.00001 0.00005 -0.00002 -0.00002 0.00000 80 3S -0.00006 -0.00246 -0.00757 -0.00072 -0.00014 81 3PX 0.00002 -0.01322 -0.00592 -0.00148 0.00019 82 3PY -0.00001 0.00290 -0.00004 -0.00044 -0.00005 83 3PZ 0.00020 0.00018 0.00002 -0.00003 0.00099 84 4XX 0.00000 0.00031 0.00059 0.00005 -0.00001 85 4YY 0.00000 -0.00011 -0.00010 -0.00001 0.00000 86 4ZZ 0.00000 -0.00004 -0.00013 0.00002 0.00000 87 4XY 0.00000 0.00003 0.00007 0.00000 0.00000 88 4XZ 0.00000 0.00000 -0.00001 0.00000 -0.00001 89 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 90 13 H 1S 0.00000 -0.00019 -0.00021 0.00007 -0.00010 91 2S 0.00009 -0.00110 0.00000 0.00026 0.00006 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00002 0.00007 -0.00003 0.00000 94 2PX 0.00000 -0.00020 -0.00013 -0.00014 -0.00002 95 2PY 0.00000 0.00013 0.00023 -0.00003 0.00002 96 2PZ 0.00000 -0.00001 -0.00002 0.00000 0.00002 97 3S 0.00000 0.00022 0.00082 -0.00021 0.00000 98 3PX -0.00002 -0.00251 -0.00161 -0.00076 -0.00025 99 3PY 0.00000 0.00144 0.00167 -0.00005 0.00010 100 3PZ 0.00001 -0.00017 -0.00012 -0.00003 0.00018 101 4XX 0.00000 -0.00001 -0.00001 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 -0.00001 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 108 2S 0.00000 -0.00004 0.00013 0.00007 0.00003 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 -0.00002 -0.00012 0.00002 0.00000 46 47 48 49 50 46 4XX 0.00109 47 4YY -0.00003 0.00095 48 4ZZ -0.00015 -0.00010 0.00142 49 4XY 0.00000 0.00000 0.00000 0.00132 50 4XZ 0.00000 0.00000 0.00000 0.00000 0.00081 51 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 7 H 1S 0.00008 0.00064 -0.00049 0.00272 0.00138 53 2S 0.00042 0.00122 -0.00095 0.00061 0.00028 54 8 H 1S -0.00098 -0.00083 0.00554 0.00002 0.00023 55 2S -0.00263 -0.00139 0.00552 0.00001 0.00004 56 9 C 1S -0.00007 0.00000 0.00000 0.00000 -0.00005 57 2S 0.00158 -0.00023 -0.00012 0.00000 0.00092 58 2PX 0.00041 -0.00058 -0.00004 0.00001 0.00145 59 2PY 0.00001 0.00000 0.00000 0.00093 0.00001 60 2PZ 0.00139 -0.00012 -0.00015 0.00001 -0.00005 61 3S 0.00280 -0.00106 -0.00055 0.00000 0.00061 62 3PX 0.00066 -0.00125 -0.00029 0.00000 0.00024 63 3PY 0.00001 0.00000 -0.00001 0.00060 0.00000 64 3PZ 0.00102 -0.00025 -0.00053 0.00000 0.00008 65 4XX 0.00002 0.00000 -0.00009 0.00000 -0.00006 66 4YY 0.00000 0.00001 0.00000 0.00000 -0.00001 67 4ZZ -0.00008 -0.00001 0.00002 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 -0.00011 0.00000 69 4XZ -0.00003 -0.00002 0.00000 0.00000 0.00001 70 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 71 10 H 1S -0.00001 0.00000 0.00006 0.00000 0.00004 72 2S -0.00044 -0.00004 0.00081 0.00002 0.00006 73 11 H 1S 0.00002 0.00001 0.00000 0.00006 0.00001 74 2S -0.00002 0.00029 -0.00010 0.00027 -0.00001 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 76 2S 0.00001 0.00000 0.00000 0.00001 0.00000 77 2PX 0.00006 0.00000 0.00000 0.00003 0.00000 78 2PY 0.00001 0.00000 0.00000 0.00000 0.00000 79 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 3S 0.00016 0.00005 -0.00009 0.00007 0.00000 81 3PX 0.00030 0.00002 -0.00008 0.00011 0.00001 82 3PY 0.00001 0.00000 -0.00002 -0.00001 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 84 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 85 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 91 2S -0.00006 0.00000 0.00004 0.00000 -0.00001 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 0.00000 0.00000 0.00000 98 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 99 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 4YZ 0.00105 52 7 H 1S 0.00155 0.21516 53 2S 0.00036 0.11258 0.15619 54 8 H 1S 0.00195 -0.00046 -0.00686 0.21418 55 2S 0.00049 -0.00726 -0.02004 0.11452 0.16356 56 9 C 1S 0.00000 0.00000 0.00013 0.00000 0.00015 57 2S 0.00000 -0.00013 -0.00212 -0.00013 -0.00247 58 2PX 0.00000 -0.00040 -0.00584 -0.00014 -0.00204 59 2PY 0.00021 -0.00007 -0.00094 -0.00003 -0.00038 60 2PZ 0.00000 0.00000 -0.00002 -0.00033 -0.00589 61 3S 0.00000 -0.00234 -0.00668 -0.00271 -0.01064 62 3PX 0.00000 -0.00186 -0.00693 -0.00249 -0.00622 63 3PY 0.00015 -0.00050 -0.00170 -0.00027 -0.00082 64 3PZ 0.00000 -0.00007 -0.00013 -0.00234 -0.00979 65 4XX 0.00000 0.00008 0.00039 -0.00002 -0.00045 66 4YY 0.00000 0.00000 0.00003 0.00000 -0.00004 67 4ZZ 0.00000 0.00000 -0.00014 0.00007 0.00087 68 4XY 0.00000 0.00004 0.00017 0.00000 0.00001 69 4XZ 0.00000 0.00000 -0.00004 0.00005 0.00010 70 4YZ 0.00000 0.00000 0.00000 0.00001 0.00007 71 10 H 1S 0.00001 0.00000 -0.00029 0.00000 0.00041 72 2S 0.00008 -0.00041 -0.00154 0.00041 0.00495 73 11 H 1S 0.00001 -0.00001 -0.00072 -0.00001 -0.00043 74 2S 0.00004 -0.00063 -0.00237 -0.00040 -0.00140 75 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00001 76 2S 0.00000 0.00000 0.00009 0.00000 -0.00030 77 2PX 0.00000 0.00000 0.00029 -0.00001 -0.00052 78 2PY 0.00000 0.00000 0.00007 0.00000 -0.00008 79 2PZ 0.00000 0.00000 0.00001 0.00000 0.00024 80 3S 0.00000 0.00009 0.00148 -0.00064 -0.00379 81 3PX 0.00000 0.00011 0.00185 -0.00016 -0.00068 82 3PY 0.00000 0.00003 0.00019 -0.00007 -0.00025 83 3PZ 0.00000 0.00002 0.00009 0.00003 0.00071 84 4XX 0.00000 0.00000 -0.00001 0.00000 -0.00003 85 4YY 0.00000 0.00000 0.00000 0.00000 -0.00002 86 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 87 4XY 0.00000 0.00000 0.00000 0.00000 -0.00002 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00037 91 2S 0.00000 0.00000 -0.00007 0.00031 0.00380 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 95 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 0.00000 -0.00005 0.00000 -0.00001 98 3PX 0.00000 0.00000 0.00008 0.00000 0.00011 99 3PY 0.00000 0.00000 -0.00012 0.00001 0.00008 100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00002 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 -0.00001 0.00000 0.00002 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 9 C 1S 2.05101 57 2S -0.01183 0.30608 58 2PX 0.00000 0.00000 0.38173 59 2PY 0.00000 0.00000 0.00000 0.40518 60 2PZ 0.00000 0.00000 0.00000 0.00000 0.39629 61 3S -0.03476 0.23463 0.00000 0.00000 0.00000 62 3PX 0.00000 0.00000 0.09750 0.00000 0.00000 63 3PY 0.00000 0.00000 0.00000 0.10183 0.00000 64 3PZ 0.00000 0.00000 0.00000 0.00000 0.10107 65 4XX -0.00119 -0.00447 0.00000 0.00000 0.00000 66 4YY -0.00140 -0.00065 0.00000 0.00000 0.00000 67 4ZZ -0.00136 -0.00131 0.00000 0.00000 0.00000 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S -0.00169 0.02763 0.00116 0.01483 0.08183 72 2S -0.00050 0.00937 0.00069 0.00924 0.05210 73 11 H 1S -0.00164 0.02693 0.00926 0.08679 0.00085 74 2S -0.00050 0.00931 0.00652 0.05683 0.00052 75 12 C 1S 0.00000 -0.00020 -0.00072 -0.00042 -0.00043 76 2S -0.00022 0.00537 0.01390 0.00835 0.00835 77 2PX -0.00068 0.01285 0.01121 0.01614 0.01460 78 2PY -0.00034 0.00674 0.01507 0.00133 0.00683 79 2PZ -0.00038 0.00710 0.01490 0.00729 0.00114 80 3S 0.00012 0.00233 0.01389 0.00819 0.01028 81 3PX -0.00037 0.00690 0.00011 0.00537 0.00633 82 3PY -0.00008 0.00305 0.00596 -0.00198 0.00361 83 3PZ -0.00026 0.00429 0.00481 0.00242 -0.00251 84 4XX -0.00003 0.00063 -0.00063 0.00073 0.00062 85 4YY 0.00000 -0.00001 0.00026 -0.00035 0.00003 86 4ZZ 0.00000 -0.00017 -0.00022 0.00013 -0.00030 87 4XY -0.00005 0.00071 0.00023 -0.00001 0.00078 88 4XZ -0.00004 0.00069 0.00041 0.00077 -0.00008 89 4YZ -0.00003 0.00053 0.00094 0.00002 0.00002 90 13 H 1S 0.00000 -0.00015 -0.00022 -0.00002 -0.00036 91 2S 0.00019 -0.00305 -0.00331 -0.00038 -0.00628 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00000 -0.00005 -0.00010 -0.00014 0.00000 94 2PX 0.00000 -0.00010 -0.00003 -0.00031 -0.00002 95 2PY 0.00000 -0.00010 -0.00031 -0.00011 -0.00001 96 2PZ 0.00000 -0.00001 -0.00001 0.00000 -0.00001 97 3S 0.00004 -0.00079 -0.00098 -0.00213 0.00013 98 3PX 0.00004 -0.00084 0.00073 -0.00198 -0.00021 99 3PY 0.00005 -0.00065 -0.00251 0.00026 -0.00009 100 3PZ 0.00000 -0.00007 -0.00001 0.00026 -0.00033 101 4XX 0.00000 0.00001 0.00001 0.00002 0.00000 102 4YY 0.00000 0.00000 0.00002 0.00001 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00001 0.00003 0.00003 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00001 0.00001 0.00000 107 15 H 1S 0.00000 0.00000 -0.00001 -0.00001 0.00000 108 2S 0.00002 -0.00035 -0.00058 -0.00060 0.00021 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00009 0.00019 0.00021 0.00002 61 62 63 64 65 61 3S 0.31269 62 3PX 0.00000 0.08211 63 3PY 0.00000 0.00000 0.08097 64 3PZ 0.00000 0.00000 0.00000 0.08198 65 4XX -0.00371 0.00000 0.00000 0.00000 0.00138 66 4YY 0.00008 0.00000 0.00000 0.00000 -0.00013 67 4ZZ -0.00044 0.00000 0.00000 0.00000 -0.00015 68 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 69 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 10 H 1S 0.03721 0.00072 0.00863 0.05172 -0.00103 72 2S 0.00577 0.00053 0.00832 0.05032 -0.00242 73 11 H 1S 0.03193 0.00540 0.05424 0.00058 -0.00091 74 2S 0.00386 0.00599 0.05418 0.00058 -0.00176 75 12 C 1S -0.00040 -0.00089 -0.00077 -0.00063 -0.00003 76 2S 0.00743 0.01160 0.00920 0.00635 0.00056 77 2PX 0.01746 0.00010 0.00774 0.00853 -0.00065 78 2PY 0.00495 0.00946 -0.00180 0.00462 0.00070 79 2PZ 0.01102 0.01094 0.00607 -0.00297 0.00074 80 3S -0.00245 0.01037 0.00840 0.00891 0.00110 81 3PX 0.01090 -0.00097 0.00303 0.00460 -0.00102 82 3PY -0.00070 0.00606 -0.00304 0.00296 0.00113 83 3PZ 0.00674 0.00573 0.00294 -0.00467 0.00078 84 4XX 0.00148 -0.00039 0.00064 0.00062 0.00003 85 4YY 0.00021 0.00012 -0.00071 0.00007 -0.00007 86 4ZZ -0.00103 -0.00039 -0.00012 -0.00067 -0.00004 87 4XY 0.00043 0.00001 -0.00001 0.00017 0.00003 88 4XZ 0.00036 0.00001 0.00014 0.00004 -0.00004 89 4YZ 0.00038 0.00024 -0.00002 -0.00002 -0.00005 90 13 H 1S -0.00374 -0.00256 -0.00058 -0.00283 0.00000 91 2S -0.01489 -0.00767 -0.00158 -0.01132 -0.00016 92 14 C 1S 0.00003 0.00004 0.00005 0.00000 0.00000 93 2S -0.00053 -0.00073 -0.00093 0.00004 0.00000 94 2PX -0.00140 -0.00117 -0.00167 -0.00025 -0.00002 95 2PY -0.00129 -0.00066 0.00043 -0.00025 0.00005 96 2PZ -0.00039 -0.00002 -0.00008 -0.00027 0.00000 97 3S -0.00192 -0.00144 -0.00373 0.00038 0.00006 98 3PX -0.00233 -0.00069 -0.00324 -0.00053 -0.00038 99 3PY -0.00273 -0.00094 0.00126 -0.00034 0.00056 100 3PZ -0.00078 0.00018 0.00030 -0.00102 0.00006 101 4XX 0.00020 0.00008 0.00020 0.00002 0.00000 102 4YY 0.00001 0.00018 0.00008 0.00000 0.00000 103 4ZZ -0.00009 -0.00011 -0.00013 0.00000 0.00000 104 4XY 0.00011 0.00007 0.00011 0.00001 0.00000 105 4XZ 0.00001 0.00001 0.00001 -0.00002 0.00000 106 4YZ 0.00003 0.00004 0.00002 -0.00003 0.00000 107 15 H 1S -0.00067 -0.00036 -0.00071 -0.00003 0.00000 108 2S -0.00449 -0.00214 -0.00303 0.00048 -0.00002 109 16 H 1S 0.00009 0.00010 0.00007 0.00003 0.00000 110 2S 0.00144 0.00136 0.00121 0.00023 0.00000 66 67 68 69 70 66 4YY 0.00156 67 4ZZ -0.00017 0.00159 68 4XY 0.00000 0.00000 0.00098 69 4XZ 0.00000 0.00000 0.00000 0.00077 70 4YZ 0.00000 0.00000 0.00000 0.00000 0.00071 71 10 H 1S -0.00078 0.00552 0.00003 0.00012 0.00201 72 2S -0.00172 0.00568 0.00001 0.00002 0.00043 73 11 H 1S 0.00597 -0.00093 0.00164 0.00002 0.00017 74 2S 0.00591 -0.00253 0.00036 0.00001 0.00005 75 12 C 1S 0.00000 0.00000 -0.00006 -0.00005 -0.00003 76 2S -0.00008 -0.00016 0.00096 0.00086 0.00046 77 2PX 0.00019 -0.00004 0.00043 0.00053 0.00083 78 2PY -0.00029 0.00009 0.00002 0.00088 -0.00001 79 2PZ 0.00008 -0.00026 0.00090 -0.00002 0.00002 80 3S -0.00031 -0.00048 0.00042 0.00045 0.00025 81 3PX 0.00089 0.00004 0.00001 0.00001 0.00023 82 3PY -0.00066 -0.00015 -0.00004 0.00015 0.00002 83 3PZ -0.00022 -0.00049 0.00014 0.00002 0.00001 84 4XX -0.00009 -0.00001 0.00001 -0.00004 -0.00004 85 4YY 0.00003 -0.00004 -0.00002 -0.00004 0.00001 86 4ZZ -0.00004 0.00003 -0.00004 0.00001 -0.00001 87 4XY 0.00000 -0.00007 0.00001 0.00000 0.00001 88 4XZ -0.00002 0.00001 0.00001 0.00002 0.00000 89 4YZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 90 13 H 1S 0.00000 0.00005 0.00000 0.00003 0.00000 91 2S -0.00020 0.00077 -0.00004 0.00009 -0.00004 92 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 93 2S 0.00001 0.00000 0.00001 0.00000 0.00000 94 2PX 0.00006 0.00000 0.00001 0.00000 0.00001 95 2PY -0.00001 -0.00001 0.00003 0.00000 0.00000 96 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 3S 0.00016 -0.00010 0.00002 -0.00002 0.00001 98 3PX 0.00068 0.00000 0.00000 0.00000 0.00004 99 3PY -0.00026 -0.00009 0.00010 -0.00002 -0.00002 100 3PZ -0.00006 0.00000 0.00001 -0.00001 0.00003 101 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S -0.00002 0.00004 -0.00003 0.00000 0.00001 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00001 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 10 H 1S 0.21426 72 2S 0.11032 0.15480 73 11 H 1S -0.00046 -0.00681 0.21477 74 2S -0.00723 -0.01923 0.11432 0.16077 75 12 C 1S 0.00000 0.00018 0.00000 0.00016 2.05350 76 2S -0.00017 -0.00317 -0.00016 -0.00262 -0.01426 77 2PX -0.00014 -0.00209 -0.00010 -0.00073 0.00000 78 2PY -0.00001 0.00013 -0.00036 -0.00575 0.00000 79 2PZ -0.00038 -0.00614 -0.00006 -0.00106 0.00000 80 3S -0.00289 -0.00969 -0.00215 -0.00663 -0.02892 81 3PX -0.00130 -0.00359 0.00008 0.00126 0.00000 82 3PY -0.00032 -0.00018 -0.00295 -0.01077 0.00000 83 3PZ -0.00228 -0.00808 -0.00063 -0.00253 0.00000 84 4XX 0.00000 -0.00009 -0.00001 -0.00043 -0.00110 85 4YY -0.00001 -0.00028 0.00011 0.00103 -0.00119 86 4ZZ 0.00009 0.00102 -0.00001 -0.00016 -0.00145 87 4XY -0.00001 -0.00004 0.00002 0.00001 0.00000 88 4XZ 0.00006 0.00016 0.00000 -0.00003 0.00000 89 4YZ 0.00000 -0.00002 0.00003 0.00008 0.00000 90 13 H 1S 0.00000 0.00039 -0.00001 -0.00035 -0.00190 91 2S 0.00037 0.00464 -0.00036 -0.00132 -0.00088 92 14 C 1S 0.00000 0.00003 0.00000 0.00000 0.00000 93 2S -0.00001 -0.00061 0.00000 0.00016 -0.00083 94 2PX -0.00002 -0.00056 0.00000 0.00038 -0.00091 95 2PY -0.00001 -0.00066 0.00000 -0.00017 -0.00255 96 2PZ 0.00000 0.00043 0.00000 -0.00004 -0.00042 97 3S -0.00073 -0.00360 0.00011 0.00134 -0.00076 98 3PX -0.00016 -0.00075 0.00024 0.00234 -0.00059 99 3PY 0.00002 -0.00038 -0.00032 -0.00264 -0.00166 100 3PZ -0.00011 0.00074 -0.00005 -0.00038 -0.00023 101 4XX 0.00000 -0.00003 0.00000 -0.00001 0.00001 102 4YY 0.00000 -0.00002 0.00000 -0.00002 -0.00011 103 4ZZ 0.00000 0.00008 0.00000 0.00000 0.00002 104 4XY 0.00000 -0.00003 0.00000 0.00000 -0.00013 105 4XZ 0.00000 0.00001 0.00000 0.00000 -0.00003 106 4YZ 0.00000 -0.00002 0.00000 0.00000 -0.00007 107 15 H 1S 0.00000 0.00065 0.00000 0.00002 0.00000 108 2S 0.00055 0.00564 0.00000 0.00013 0.00022 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00001 0.00005 0.00000 -0.00020 0.00021 76 77 78 79 80 76 2S 0.33042 77 2PX 0.00000 0.36715 78 2PY 0.00000 0.00000 0.39046 79 2PZ 0.00000 0.00000 0.00000 0.39798 80 3S 0.20252 0.00000 0.00000 0.00000 0.21435 81 3PX 0.00000 0.09710 0.00000 0.00000 0.00000 82 3PY 0.00000 0.00000 0.08547 0.00000 0.00000 83 3PZ 0.00000 0.00000 0.00000 0.07641 0.00000 84 4XX -0.00702 0.00000 0.00000 0.00000 -0.00465 85 4YY -0.00509 0.00000 0.00000 0.00000 -0.00327 86 4ZZ -0.00102 0.00000 0.00000 0.00000 0.00099 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.03017 0.00395 0.01141 0.08248 0.04144 91 2S 0.01032 0.00280 0.00710 0.05533 0.02488 92 14 C 1S -0.00084 -0.00088 -0.00256 -0.00049 -0.00030 93 2S 0.01502 0.01115 0.03238 0.00618 0.00780 94 2PX 0.01174 0.00131 0.04529 -0.00153 0.00717 95 2PY 0.03345 0.04492 0.01597 0.01993 0.01614 96 2PZ 0.00559 -0.00183 0.01941 0.00208 0.00323 97 3S 0.01502 0.00859 0.02632 0.00603 -0.00094 98 3PX 0.00692 0.01496 0.02217 -0.00232 0.00578 99 3PY 0.01885 0.02262 -0.00023 0.00933 0.00808 100 3PZ 0.00206 -0.00249 0.00954 0.00717 0.00154 101 4XX -0.00035 -0.00023 -0.00009 0.00000 -0.00022 102 4YY 0.00127 0.00164 -0.00128 0.00079 0.00118 103 4ZZ -0.00071 -0.00028 -0.00091 0.00006 -0.00090 104 4XY 0.00111 -0.00002 0.00112 0.00065 0.00027 105 4XZ 0.00030 0.00000 0.00073 0.00016 0.00010 106 4YZ 0.00055 0.00060 0.00051 0.00056 0.00016 107 15 H 1S -0.00024 -0.00004 -0.00037 -0.00035 -0.00181 108 2S -0.00390 -0.00009 -0.00394 -0.00571 -0.00552 109 16 H 1S -0.00023 -0.00031 -0.00043 0.00000 -0.00191 110 2S -0.00303 -0.00412 -0.00496 -0.00014 -0.00480 81 82 83 84 85 81 3PX 0.09450 82 3PY 0.00000 0.07211 83 3PZ 0.00000 0.00000 0.05195 84 4XX 0.00000 0.00000 0.00000 0.00120 85 4YY 0.00000 0.00000 0.00000 -0.00003 0.00119 86 4ZZ 0.00000 0.00000 0.00000 -0.00007 -0.00013 87 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 13 H 1S 0.00136 0.00615 0.03835 -0.00097 -0.00098 91 2S 0.00165 0.00499 0.03782 -0.00186 -0.00165 92 14 C 1S -0.00048 -0.00137 -0.00019 0.00001 -0.00011 93 2S 0.00544 0.01517 0.00220 -0.00031 0.00128 94 2PX 0.01534 0.01776 -0.00296 -0.00027 0.00188 95 2PY 0.01966 -0.00067 0.00608 0.00009 -0.00155 96 2PZ -0.00230 0.00870 0.00615 -0.00001 0.00089 97 3S 0.00507 0.01526 0.00330 -0.00032 0.00172 98 3PX 0.03471 0.01767 -0.00348 -0.00106 0.00170 99 3PY 0.01937 0.00660 0.00619 0.00106 -0.00174 100 3PZ -0.00344 0.00809 0.01223 -0.00022 0.00077 101 4XX -0.00073 0.00081 -0.00009 0.00001 0.00006 102 4YY 0.00135 -0.00133 0.00045 0.00004 -0.00010 103 4ZZ -0.00040 -0.00034 -0.00029 -0.00002 0.00001 104 4XY 0.00015 0.00003 0.00003 0.00000 0.00005 105 4XZ 0.00006 0.00010 0.00014 0.00000 0.00000 106 4YZ 0.00002 0.00000 0.00031 -0.00008 -0.00001 107 15 H 1S -0.00034 -0.00188 -0.00072 -0.00001 0.00001 108 2S -0.00048 -0.00508 -0.00548 -0.00024 -0.00006 109 16 H 1S -0.00023 0.00000 -0.00007 0.00005 0.00003 110 2S -0.00277 -0.00248 -0.00031 0.00051 0.00010 86 87 88 89 90 86 4ZZ 0.00159 87 4XY 0.00000 0.00062 88 4XZ 0.00000 0.00000 0.00059 89 4YZ 0.00000 0.00000 0.00000 0.00092 90 13 H 1S 0.00564 0.00018 0.00050 0.00166 0.21686 91 2S 0.00591 0.00006 0.00008 0.00034 0.11566 92 14 C 1S 0.00002 -0.00013 -0.00003 -0.00006 0.00000 93 2S -0.00078 0.00108 0.00032 0.00050 -0.00029 94 2PX -0.00028 -0.00003 0.00000 0.00052 -0.00004 95 2PY -0.00097 0.00092 0.00079 0.00060 -0.00039 96 2PZ 0.00005 0.00060 0.00018 0.00064 -0.00038 97 3S -0.00183 0.00038 0.00014 0.00015 -0.00366 98 3PX -0.00035 0.00021 0.00005 0.00002 -0.00031 99 3PY -0.00051 0.00003 0.00014 0.00002 -0.00184 100 3PZ -0.00034 0.00004 0.00013 0.00037 -0.00128 101 4XX -0.00003 0.00000 0.00000 -0.00008 -0.00001 102 4YY 0.00001 0.00004 0.00001 0.00000 0.00001 103 4ZZ 0.00005 -0.00007 0.00000 -0.00001 0.00007 104 4XY -0.00009 0.00002 0.00000 -0.00004 -0.00002 105 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00001 106 4YZ -0.00001 -0.00005 -0.00001 -0.00006 0.00011 107 15 H 1S 0.00006 -0.00001 0.00001 0.00009 0.00000 108 2S 0.00085 -0.00008 0.00001 0.00035 0.00047 109 16 H 1S -0.00001 0.00007 0.00000 0.00001 -0.00002 110 2S -0.00023 0.00020 0.00002 0.00004 -0.00122 91 92 93 94 95 91 2S 0.16419 92 14 C 1S 0.00028 2.05331 93 2S -0.00435 -0.01381 0.31949 94 2PX -0.00039 0.00000 0.00000 0.37310 95 2PY -0.00512 0.00000 0.00000 0.00000 0.38906 96 2PZ -0.00528 0.00000 0.00000 0.00000 0.00000 97 3S -0.01233 -0.03016 0.21776 0.00000 0.00000 98 3PX -0.00064 0.00000 0.00000 0.11375 0.00000 99 3PY -0.00649 0.00000 0.00000 0.00000 0.10585 100 3PZ -0.00591 0.00000 0.00000 0.00000 0.00000 101 4XX -0.00025 -0.00125 -0.00512 0.00000 0.00000 102 4YY -0.00007 -0.00130 -0.00390 0.00000 0.00000 103 4ZZ 0.00088 -0.00156 0.00055 0.00000 0.00000 104 4XY -0.00008 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00002 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00037 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.00044 -0.00197 0.03175 0.00299 0.01331 108 2S 0.00521 -0.00124 0.01648 0.00206 0.00790 109 16 H 1S -0.00116 -0.00199 0.03221 0.04563 0.02172 110 2S -0.00587 -0.00133 0.01776 0.02797 0.01269 96 97 98 99 100 96 2PZ 0.39780 97 3S 0.00000 0.23644 98 3PX 0.00000 0.00000 0.11997 99 3PY 0.00000 0.00000 0.00000 0.10180 100 3PZ 0.09278 0.00000 0.00000 0.00000 0.07390 101 4XX 0.00000 -0.00335 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00247 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00112 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.08075 0.03946 0.00124 0.00760 0.04168 108 2S 0.04993 0.02262 0.00158 0.00640 0.03924 109 16 H 1S 0.03020 0.03518 0.02469 0.01303 0.01422 110 2S 0.01943 0.01731 0.02293 0.01121 0.01453 101 102 103 104 105 101 4XX 0.00085 102 4YY 0.00001 0.00076 103 4ZZ -0.00003 -0.00008 0.00121 104 4XY 0.00000 0.00000 0.00000 0.00071 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00074 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00092 -0.00080 0.00496 0.00015 0.00031 108 2S -0.00201 -0.00121 0.00462 0.00005 0.00002 109 16 H 1S 0.00122 -0.00052 -0.00034 0.00150 0.00226 110 2S 0.00217 -0.00039 -0.00104 0.00027 0.00039 106 107 108 109 110 106 4YZ 0.00096 107 15 H 1S 0.00188 0.21383 108 2S 0.00041 0.10767 0.14151 109 16 H 1S 0.00139 -0.00052 -0.00837 0.21420 110 2S 0.00034 -0.00838 -0.02632 0.10767 0.13944 Gross orbital populations: 1 1 1 C 1S 1.99171 2 2S 0.70177 3 2PX 0.72941 4 2PY 0.71902 5 2PZ 0.60937 6 3S 0.58402 7 3PX 0.27838 8 3PY 0.30096 9 3PZ 0.41814 10 4XX -0.00079 11 4YY 0.00996 12 4ZZ -0.01839 13 4XY 0.01120 14 4XZ 0.00542 15 4YZ 0.00329 16 2 H 1S 0.52922 17 2S 0.33843 18 3 H 1S 0.52948 19 2S 0.33323 20 4 C 1S 1.99190 21 2S 0.71234 22 2PX 0.73542 23 2PY 0.71045 24 2PZ 0.59821 25 3S 0.50091 26 3PX 0.21079 27 3PY 0.20725 28 3PZ 0.36098 29 4XX -0.00126 30 4YY 0.00147 31 4ZZ -0.01735 32 4XY 0.01244 33 4XZ 0.00618 34 4YZ 0.00613 35 5 H 1S 0.53140 36 2S 0.33507 37 6 C 1S 1.99210 38 2S 0.68092 39 2PX 0.69553 40 2PY 0.70186 41 2PZ 0.70985 42 3S 0.60811 43 3PX 0.28716 44 3PY 0.28948 45 3PZ 0.32015 46 4XX -0.00226 47 4YY -0.00096 48 4ZZ 0.00445 49 4XY 0.01061 50 4XZ 0.00666 51 4YZ 0.00793 52 7 H 1S 0.53070 53 2S 0.33026 54 8 H 1S 0.52768 55 2S 0.32917 56 9 C 1S 1.99210 57 2S 0.68127 58 2PX 0.68561 59 2PY 0.71681 60 2PZ 0.70573 61 3S 0.60417 62 3PX 0.26123 63 3PY 0.32223 64 3PZ 0.30280 65 4XX -0.00356 66 4YY 0.00536 67 4ZZ 0.00401 68 4XY 0.00776 69 4XZ 0.00724 70 4YZ 0.00557 71 10 H 1S 0.52948 72 2S 0.32532 73 11 H 1S 0.52837 74 2S 0.32802 75 12 C 1S 1.99193 76 2S 0.71175 77 2PX 0.64447 78 2PY 0.69481 79 2PZ 0.70385 80 3S 0.50652 81 3PX 0.29687 82 3PY 0.25003 83 3PZ 0.23633 84 4XX -0.01137 85 4YY -0.00607 86 4ZZ 0.00502 87 4XY 0.00641 88 4XZ 0.00538 89 4YZ 0.00806 90 13 H 1S 0.53275 91 2S 0.34426 92 14 C 1S 1.99171 93 2S 0.70230 94 2PX 0.65482 95 2PY 0.69512 96 2PZ 0.70783 97 3S 0.58379 98 3PX 0.36956 99 3PY 0.32033 100 3PZ 0.30331 101 4XX -0.00911 102 4YY -0.00574 103 4ZZ 0.00632 104 4XY 0.00604 105 4XZ 0.00531 106 4YZ 0.00795 107 15 H 1S 0.52872 108 2S 0.33395 109 16 H 1S 0.52944 110 2S 0.33227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.009317 0.367736 0.366544 0.685329 -0.045439 -0.034877 2 H 0.367736 0.577875 -0.044165 -0.034918 0.005909 -0.012371 3 H 0.366544 -0.044165 0.569417 -0.026026 -0.007780 0.005046 4 C 0.685329 -0.034918 -0.026026 4.771173 0.366775 0.396002 5 H -0.045439 0.005909 -0.007780 0.366775 0.593650 -0.058151 6 C -0.034877 -0.012371 0.005046 0.396002 -0.058151 5.066815 7 H -0.006146 0.007214 0.000048 -0.039737 0.005396 0.363201 8 H 0.000172 0.000194 -0.000217 -0.036291 -0.001077 0.365029 9 C -0.000931 0.000134 -0.000119 -0.046125 -0.003539 0.344350 10 H 0.001488 0.000048 -0.000045 -0.002266 0.000036 -0.036365 11 H -0.000036 -0.000015 0.000003 0.005395 0.000064 -0.037632 12 C 0.000201 0.000008 0.000003 -0.003545 0.008132 -0.046757 13 H -0.000007 0.000000 0.000000 -0.000443 0.000133 -0.001366 14 C 0.000120 -0.000001 0.000002 0.000555 0.002267 -0.001434 15 H -0.000009 0.000000 0.000000 0.000019 0.000054 0.000224 16 H 0.000001 0.000000 0.000000 -0.000029 0.000035 -0.000124 7 8 9 10 11 12 1 C -0.006146 0.000172 -0.000931 0.001488 -0.000036 0.000201 2 H 0.007214 0.000194 0.000134 0.000048 -0.000015 0.000008 3 H 0.000048 -0.000217 -0.000119 -0.000045 0.000003 0.000003 4 C -0.039737 -0.036291 -0.046125 -0.002266 0.005395 -0.003545 5 H 0.005396 -0.001077 -0.003539 0.000036 0.000064 0.008132 6 C 0.363201 0.365029 0.344350 -0.036365 -0.037632 -0.046757 7 H 0.596512 -0.034615 -0.029079 -0.002248 -0.003729 0.004301 8 H -0.034615 0.606782 -0.045863 0.005777 -0.002238 -0.005516 9 C -0.029079 -0.045863 5.052119 0.365736 0.359646 0.402608 10 H -0.002248 0.005777 0.365736 0.589697 -0.033728 -0.039240 11 H -0.003729 -0.002238 0.359646 -0.033728 0.604182 -0.034346 12 C 0.004301 -0.005516 0.402608 -0.039240 -0.034346 4.767161 13 H -0.000070 0.004472 -0.058262 0.005397 -0.002032 0.366349 14 C -0.000092 0.000216 -0.035071 -0.006387 0.000920 0.684230 15 H -0.000008 0.000021 -0.012312 0.006844 0.000150 -0.034777 16 H 0.000003 0.000004 0.005030 0.000059 -0.000211 -0.024807 13 14 15 16 1 C -0.000007 0.000120 -0.000009 0.000001 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000002 0.000000 0.000000 4 C -0.000443 0.000555 0.000019 -0.000029 5 H 0.000133 0.002267 0.000054 0.000035 6 C -0.001366 -0.001434 0.000224 -0.000124 7 H -0.000070 -0.000092 -0.000008 0.000003 8 H 0.004472 0.000216 0.000021 0.000004 9 C -0.058262 -0.035071 -0.012312 0.005030 10 H 0.005397 -0.006387 0.006844 0.000059 11 H -0.002032 0.000920 0.000150 -0.000211 12 C 0.366349 0.684230 -0.034777 -0.024807 13 H 0.612375 -0.047381 0.006122 -0.008280 14 C -0.047381 5.007711 0.369249 0.364637 15 H 0.006122 0.369249 0.570679 -0.043584 16 H -0.008280 0.364637 -0.043584 0.568975 Mulliken charges: 1 1 C -0.343462 2 H 0.132351 3 H 0.137290 4 C -0.035867 5 H 0.133533 6 C -0.311587 7 H 0.139047 8 H 0.143150 9 C -0.298321 10 H 0.145196 11 H 0.143607 12 C -0.044006 13 H 0.122993 14 C -0.339541 15 H 0.137327 16 H 0.138289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073822 4 C 0.097665 6 C -0.029390 9 C -0.009517 12 C 0.078988 14 C -0.063924 Electronic spatial extent (au): = 790.8789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1518 Y= 0.3581 Z= -0.0768 Tot= 0.3965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1515 YY= -36.8658 ZZ= -38.0950 XY= -0.6872 XZ= -1.5903 YZ= -0.0481 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1141 YY= 1.1717 ZZ= -0.0576 XY= -0.6872 XZ= -1.5903 YZ= -0.0481 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.9805 YYY= 0.1365 ZZZ= -0.1792 XYY= -0.4634 XXY= -4.3234 XXZ= 0.8388 XZZ= 3.5162 YZZ= 0.6916 YYZ= -0.0959 XYZ= -1.6109 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -788.3588 YYYY= -211.6802 ZZZZ= -92.0364 XXXY= -9.8047 XXXZ= -24.2857 YYYX= 3.9597 YYYZ= 1.4269 ZZZX= -1.1264 ZZZY= -2.1189 XXYY= -153.9076 XXZZ= -148.3626 YYZZ= -51.0200 XXYZ= 1.7770 YYXZ= 0.5311 ZZXY= -3.1342 N-N= 2.156559155288D+02 E-N=-9.733131685296D+02 KE= 2.322206134465D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.187797 15.880089 2 O -10.187574 15.883811 3 O -10.187446 15.886699 4 O -10.182994 15.880798 5 O -10.176718 15.879729 6 O -10.173356 15.879829 7 O -0.808678 1.396815 8 O -0.764701 1.542393 9 O -0.709763 1.508527 10 O -0.629906 1.439962 11 O -0.559533 1.244327 12 O -0.542515 1.182507 13 O -0.470130 1.005465 14 O -0.456126 1.047089 15 O -0.429306 1.095767 16 O -0.426965 1.151637 17 O -0.390022 1.165973 18 O -0.367264 1.200107 19 O -0.360370 1.216088 20 O -0.335451 1.172523 21 O -0.328055 1.225502 22 O -0.257831 1.093417 23 O -0.245312 1.131254 24 V 0.018958 1.292313 25 V 0.028745 1.281268 26 V 0.114639 0.959504 27 V 0.125266 0.904801 28 V 0.130115 0.963115 29 V 0.134166 0.920014 30 V 0.150616 1.023029 31 V 0.173730 1.038031 32 V 0.180310 1.087572 33 V 0.189129 1.105621 34 V 0.193680 1.258169 35 V 0.201320 1.244985 36 V 0.236627 1.504457 37 V 0.294266 1.425975 38 V 0.310948 1.403620 39 V 0.370813 1.194382 40 V 0.376694 1.254770 41 V 0.492471 1.683824 42 V 0.495606 1.677971 43 V 0.526214 1.870885 44 V 0.539307 1.794776 45 V 0.556907 1.867624 46 V 0.579642 2.142811 47 V 0.615988 2.015608 48 V 0.628863 2.142229 49 V 0.639681 2.024798 50 V 0.663447 2.231016 51 V 0.676977 2.210328 52 V 0.688471 2.417420 53 V 0.701289 2.216232 54 V 0.721739 2.164933 55 V 0.761256 2.520376 56 V 0.834433 2.728566 57 V 0.846630 2.672816 58 V 0.857637 2.617417 59 V 0.865199 2.695328 60 V 0.887326 2.675315 61 V 0.896358 2.617541 62 V 0.921688 2.636151 63 V 0.926677 2.558700 64 V 0.936225 2.684136 65 V 0.966975 2.640626 66 V 0.977750 2.569201 67 V 1.000671 2.225466 68 V 1.078548 2.203683 69 V 1.139958 2.285667 70 V 1.151368 2.295421 71 V 1.235949 2.286269 72 V 1.277119 2.357341 73 V 1.384958 2.435385 74 V 1.420640 2.499439 75 V 1.477219 2.606904 76 V 1.515412 2.667699 77 V 1.572234 2.704340 78 V 1.630596 2.706364 79 V 1.684379 2.845866 80 V 1.709775 2.870760 81 V 1.806159 3.030022 82 V 1.841575 3.151751 83 V 1.872847 3.262792 84 V 1.893024 3.223115 85 V 1.947018 3.345460 86 V 1.983698 3.263707 87 V 1.987573 3.235451 88 V 2.052040 3.340492 89 V 2.093968 3.397971 90 V 2.175860 3.507993 91 V 2.193196 3.507151 92 V 2.234980 3.646289 93 V 2.245683 3.622612 94 V 2.333889 3.693936 95 V 2.361861 3.790431 96 V 2.430141 3.757591 97 V 2.487424 3.778920 98 V 2.501992 3.954590 99 V 2.570801 4.003744 100 V 2.617416 4.218173 101 V 2.779588 4.718061 102 V 2.795121 4.736353 103 V 2.875044 4.590362 104 V 2.893557 4.532452 105 V 4.108981 10.140004 106 V 4.131739 10.121057 107 V 4.184704 10.150949 108 V 4.332952 10.227919 109 V 4.421667 10.236590 110 V 4.501823 10.280440 Total kinetic energy from orbitals= 2.322206134465D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C6H10|AM5713|25-Ja n-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne pop=full gfprint||Gauche 3 6-31G*||0,1|C,-2.5940433961,-0.674318055 3,0.1641295341|H,-3.1948839687,0.0797839232,0.669687857|H,-3.033729380 4,-1.6645396274,0.0769882056|C,-1.385153097,-0.3958005037,-0.325334077 9|H,-0.8161007045,-1.1843706755,-0.818564978|C,-0.7096526272,0.9456887 863,-0.2407573662|H,-1.3613851347,1.6544615102,0.2850683869|H,-0.56282 16594,1.3481497454,-1.2553334488|C,0.6681494109,0.8995017754,0.4679378 785|H,0.5476519272,0.4781674331,1.473520019|H,1.0167306792,1.935322054 6,0.594217972|C,1.7076166942,0.1216299282,-0.2931050239|H,1.9372982507 ,0.4949934538,-1.2936012568|C,2.3447402311,-0.961879353,0.153154055|H, 2.1484462079,-1.3725963225,1.141673503|H,3.0897355667,-1.4772980727,-0 .4474002596||Version=EM64W-G09RevD.01|State=1-A|HF=-234.611326|RMSD=4. 845e-009|RMSF=3.610e-006|Dipole=0.0605263,0.1408226,-0.0289815|Quadrup ole=-0.8190787,0.8758932,-0.0568145,-0.4959008,-1.1900388,-0.0277002|P G=C01 [X(C6H10)]||@ MY DESCRIPTION OF EXPERIENCE IS NOT WHAT HAPPENS TO A MAN. EXPERIENCE IS WHAT A MAN DOES WITH WHAT HAPPENS TO HIM. - CHUCK KNOX, SEATTLE SEAHAWKS, 1985 Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 12:45:38 2016.