Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5704. 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 22-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react _1_reopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------- react_1_reopt ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28087 0.765 -0.00005 C 1.28087 -0.775 0.00002 C 0.17773 -1.50172 0.00003 C 0.13675 1.42534 -0.00004 H 2.23835 1.28077 -0.00011 H 2.20623 -1.34639 0.00004 H 0.2681 -2.67825 0.00005 H 0.1577 2.61516 -0.00008 C -1.22721 0.855 0.00008 H -1.59206 1.22721 0.96806 H -1.95709 1.22732 -0.73293 C -1.22721 -0.865 -0.00003 H -1.59211 -1.23722 -0.968 H -1.95705 -1.23731 0.73301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,4) 1.321 estimate D2E/DX2 ! ! R3 R(1,5) 1.0876 estimate D2E/DX2 ! ! R4 R(2,3) 1.321 estimate D2E/DX2 ! ! R5 R(2,6) 1.0876 estimate D2E/DX2 ! ! R6 R(3,7) 1.18 estimate D2E/DX2 ! ! R7 R(3,12) 1.5425 estimate D2E/DX2 ! ! R8 R(4,8) 1.19 estimate D2E/DX2 ! ! R9 R(4,9) 1.4784 estimate D2E/DX2 ! ! R10 R(9,10) 1.0994 estimate D2E/DX2 ! ! R11 R(9,11) 1.0994 estimate D2E/DX2 ! ! R12 R(9,12) 1.72 estimate D2E/DX2 ! ! R13 R(12,13) 1.0994 estimate D2E/DX2 ! ! R14 R(12,14) 1.0994 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9919 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.3104 estimate D2E/DX2 ! ! A3 A(4,1,5) 121.6977 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.3757 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.6943 estimate D2E/DX2 ! ! A6 A(3,2,6) 114.93 estimate D2E/DX2 ! ! A7 A(2,3,7) 118.9831 estimate D2E/DX2 ! ! A8 A(2,3,12) 122.2441 estimate D2E/DX2 ! ! A9 A(7,3,12) 118.7728 estimate D2E/DX2 ! ! A10 A(1,4,8) 118.9831 estimate D2E/DX2 ! ! A11 A(1,4,9) 127.3159 estimate D2E/DX2 ! ! A12 A(8,4,9) 113.701 estimate D2E/DX2 ! ! A13 A(4,9,10) 100.1156 estimate D2E/DX2 ! ! A14 A(4,9,11) 118.8035 estimate D2E/DX2 ! ! A15 A(4,9,12) 112.6922 estimate D2E/DX2 ! ! A16 A(10,9,11) 104.6 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.7928 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7926 estimate D2E/DX2 ! ! A19 A(3,12,9) 114.3802 estimate D2E/DX2 ! ! A20 A(3,12,13) 99.3574 estimate D2E/DX2 ! ! A21 A(3,12,14) 117.7003 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.793 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.7924 estimate D2E/DX2 ! ! A24 A(13,12,14) 104.6 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0032 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -179.9979 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -179.997 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0019 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 179.9995 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0017 estimate D2E/DX2 ! ! D7 D(5,1,4,8) -0.0003 estimate D2E/DX2 ! ! D8 D(5,1,4,9) -179.998 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 179.9984 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 0.0004 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.0006 estimate D2E/DX2 ! ! D12 D(6,2,3,12) -179.9986 estimate D2E/DX2 ! ! D13 D(2,3,12,9) -0.0071 estimate D2E/DX2 ! ! D14 D(2,3,12,13) 116.831 estimate D2E/DX2 ! ! D15 D(2,3,12,14) -131.1414 estimate D2E/DX2 ! ! D16 D(7,3,12,9) 179.9949 estimate D2E/DX2 ! ! D17 D(7,3,12,13) -63.167 estimate D2E/DX2 ! ! D18 D(7,3,12,14) 48.8605 estimate D2E/DX2 ! ! D19 D(1,4,9,10) 116.5705 estimate D2E/DX2 ! ! D20 D(1,4,9,11) -130.4566 estimate D2E/DX2 ! ! D21 D(1,4,9,12) -0.0083 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -63.4274 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 49.5456 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 179.9939 estimate D2E/DX2 ! ! D25 D(4,9,12,3) 0.0104 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -110.6495 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 134.8798 estimate D2E/DX2 ! ! D28 D(10,9,12,3) -110.6488 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 138.6914 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 24.2207 estimate D2E/DX2 ! ! D31 D(11,9,12,3) 134.8805 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 24.2207 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -90.25 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280870 0.765001 -0.000051 2 6 0 1.280871 -0.774999 0.000017 3 6 0 0.177727 -1.501719 0.000028 4 6 0 0.136754 1.425341 -0.000036 5 1 0 2.238345 1.280773 -0.000106 6 1 0 2.206234 -1.346385 0.000041 7 1 0 0.268105 -2.678253 0.000053 8 1 0 0.157705 2.615156 -0.000080 9 6 0 -1.227210 0.855000 0.000076 10 1 0 -1.592063 1.227212 0.968058 11 1 0 -1.957088 1.227316 -0.732934 12 6 0 -1.227209 -0.865000 -0.000033 13 1 0 -1.592107 -1.237216 -0.967995 14 1 0 -1.957052 -1.237312 0.733014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.520902 1.321004 0.000000 4 C 1.321003 2.480020 2.927347 0.000000 5 H 1.087556 2.267808 3.462429 2.106557 0.000000 6 H 2.305266 1.087556 2.034446 3.459077 2.627355 7 H 3.589108 2.155939 1.180000 4.105696 4.422187 8 H 2.164388 3.571366 4.116924 1.190000 2.471769 9 C 2.509694 2.991215 2.743715 1.478407 3.491612 10 H 3.066695 3.633140 3.393568 1.991299 3.951232 11 H 3.351899 3.876965 3.541511 2.227224 4.259290 12 C 2.991214 2.509694 1.542483 2.665718 4.076077 13 H 3.633152 3.066708 2.034537 3.318903 4.685024 14 H 3.876956 3.351890 2.272545 3.465705 4.947684 6 7 8 9 10 6 H 0.000000 7 H 2.351641 0.000000 8 H 4.459852 5.294561 0.000000 9 C 4.078558 3.836645 2.239674 0.000000 10 H 4.689085 4.432823 2.434208 1.099386 0.000000 11 H 4.949186 4.554363 2.633538 1.099384 1.739718 12 C 3.467024 2.350287 3.745594 1.720000 2.334024 13 H 3.921276 2.544424 4.340447 2.334027 3.133961 14 H 4.228723 2.750431 4.455462 2.334018 2.502467 11 12 13 14 11 H 0.000000 12 C 2.334021 0.000000 13 H 2.502476 1.099385 0.000000 14 H 2.867647 1.099385 1.739718 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551543 1.389087 -0.007452 2 6 0 0.965598 1.125124 0.006913 3 6 0 1.492437 -0.086258 0.013796 4 6 0 -1.398199 0.375092 -0.013438 5 1 0 -0.895534 2.420797 -0.012404 6 1 0 1.687124 1.938850 0.012137 7 1 0 2.666999 -0.198882 0.024733 8 1 0 -2.566762 0.599674 -0.024530 9 6 0 -1.070128 -1.066444 -0.007877 10 1 0 -1.508191 -1.360449 0.956650 11 1 0 -1.555339 -1.722950 -0.744229 12 6 0 0.624343 -1.361261 0.007983 13 1 0 0.937320 -1.786207 -0.956441 14 1 0 0.859333 -2.142871 0.744537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9691662 4.5831916 2.4528918 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.042264936466 2.624994843755 -0.014081975021 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.042264936466 2.624994843755 -0.014081975021 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.042264936466 2.624994843755 -0.014081975021 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.042264936466 2.624994843755 -0.014081975021 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 1.824715974484 2.126175294744 0.013062739030 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 1.824715974484 2.126175294744 0.013062739030 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 1.824715974484 2.126175294744 0.013062739030 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 1.824715974484 2.126175294744 0.013062739030 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.820297120226 -0.163003491230 0.026070617009 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.820297120226 -0.163003491230 0.026070617009 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.820297120226 -0.163003491230 0.026070617009 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.820297120226 -0.163003491230 0.026070617009 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.642212767077 0.708820418571 -0.025394396166 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.642212767077 0.708820418571 -0.025394396166 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.642212767077 0.708820418571 -0.025394396166 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.642212767077 0.708820418571 -0.025394396166 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.692313410886 4.574643636854 -0.023439652381 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.692313410886 4.574643636854 -0.023439652381 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 3.188201773455 3.663896436577 0.022934962340 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 3.188201773455 3.663896436577 0.022934962340 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 5.039897833845 -0.375832573278 0.046738371954 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 5.039897833845 -0.375832573278 0.046738371954 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -4.850477163223 1.133218728426 -0.046355628410 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -4.850477163223 1.133218728426 -0.046355628410 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.022248789737 -2.015287055108 -0.014884497120 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -2.022248789737 -2.015287055108 -0.014884497120 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -2.022248789737 -2.015287055108 -0.014884497120 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.022248789737 -2.015287055108 -0.014884497120 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.850067753041 -2.570875946185 1.807805981416 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.850067753041 -2.570875946185 1.807805981416 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -2.939164928969 -3.255903672270 -1.406389203732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -2.939164928969 -3.255903672270 -1.406389203732 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 1.179836940937 -2.572410916198 0.015084993512 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 1.179836940937 -2.572410916198 0.015084993512 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 1.179836940937 -2.572410916198 0.015084993512 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 1.179836940937 -2.572410916198 0.015084993512 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 1.771278944382 -3.375442312533 -1.807411580574 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 1.771278944382 -3.375442312533 -1.807411580574 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 1.623903450233 -4.049438864800 1.406971861930 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 1.623903450233 -4.049438864800 1.406971861930 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 212.8852143071 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.20D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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=17066918. 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) = -233.383017098 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0119 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19904 -10.19853 -10.19132 -10.19063 -10.18341 Alpha occ. eigenvalues -- -10.17946 -0.81616 -0.74299 -0.71820 -0.62937 Alpha occ. eigenvalues -- -0.56187 -0.48756 -0.46675 -0.43752 -0.41870 Alpha occ. eigenvalues -- -0.40472 -0.37318 -0.36428 -0.33659 -0.29708 Alpha occ. eigenvalues -- -0.29607 -0.20991 Alpha virt. eigenvalues -- -0.00664 0.08542 0.10175 0.11149 0.12584 Alpha virt. eigenvalues -- 0.13587 0.14197 0.16444 0.18132 0.19733 Alpha virt. eigenvalues -- 0.20662 0.24708 0.26261 0.34458 0.41663 Alpha virt. eigenvalues -- 0.49219 0.50727 0.51838 0.53339 0.57956 Alpha virt. eigenvalues -- 0.60209 0.60706 0.61585 0.63970 0.64780 Alpha virt. eigenvalues -- 0.67313 0.67455 0.70052 0.72668 0.76121 Alpha virt. eigenvalues -- 0.82827 0.83968 0.84571 0.87175 0.88114 Alpha virt. eigenvalues -- 0.90309 0.91544 0.93579 0.93922 0.94555 Alpha virt. eigenvalues -- 0.95929 1.09870 1.10428 1.18073 1.21380 Alpha virt. eigenvalues -- 1.28946 1.33047 1.44602 1.47944 1.50730 Alpha virt. eigenvalues -- 1.54904 1.63759 1.64759 1.77023 1.77728 Alpha virt. eigenvalues -- 1.81300 1.82446 1.88253 1.92540 2.00333 Alpha virt. eigenvalues -- 2.05260 2.06781 2.10957 2.17899 2.20220 Alpha virt. eigenvalues -- 2.22215 2.33059 2.35134 2.38394 2.47482 Alpha virt. eigenvalues -- 2.48876 2.56884 2.57971 2.64519 2.69370 Alpha virt. eigenvalues -- 2.72803 2.96059 3.15532 4.04984 4.13681 Alpha virt. eigenvalues -- 4.17253 4.33542 4.37533 4.60940 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.19904 -10.19853 -10.19132 -10.19063 -10.18341 1 1 C 1S 0.00050 -0.00023 0.05993 0.00082 0.99071 2 2S 0.00007 -0.00021 0.00220 0.00014 0.04946 3 2PX 0.00002 -0.00005 0.00023 -0.00007 0.00003 4 2PY 0.00008 0.00006 0.00036 0.00002 -0.00024 5 2PZ -0.00001 0.00000 0.00000 0.00000 0.00003 6 3S -0.00195 0.00262 0.00652 -0.00267 -0.01799 7 3PX -0.00143 0.00089 -0.00047 -0.00042 -0.00094 8 3PY 0.00136 -0.00146 -0.00358 0.00168 0.00411 9 3PZ 0.00005 0.00000 0.00001 -0.00002 -0.00004 10 4XX 0.00005 0.00000 -0.00090 -0.00001 -0.00926 11 4YY 0.00000 -0.00005 -0.00077 0.00001 -0.00910 12 4ZZ -0.00003 -0.00010 -0.00079 0.00002 -0.00944 13 4XY 0.00005 0.00002 -0.00004 -0.00002 0.00020 14 4XZ 0.00000 0.00001 0.00000 0.00000 0.00000 15 4YZ -0.00001 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00015 0.00025 0.00029 0.04236 0.02461 17 2S -0.00022 0.00001 0.00005 0.00131 0.00087 18 2PX 0.00007 0.00000 0.00008 -0.00011 0.00022 19 2PY 0.00004 0.00011 0.00001 0.00037 0.00004 20 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 21 3S 0.00290 -0.00205 -0.00235 0.00720 0.00614 22 3PX -0.00131 0.00162 0.00073 -0.00063 -0.00312 23 3PY -0.00117 0.00064 0.00114 -0.00361 -0.00162 24 3PZ 0.00000 -0.00006 0.00001 -0.00001 -0.00002 25 4XX -0.00001 0.00002 0.00002 -0.00067 -0.00074 26 4YY -0.00003 0.00003 0.00000 -0.00062 -0.00046 27 4ZZ -0.00011 -0.00005 0.00000 -0.00062 -0.00046 28 4XY -0.00003 -0.00004 0.00003 0.00005 0.00012 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ -0.00001 0.00001 0.00000 0.00000 0.00000 31 3 C 1S 0.00084 0.01225 -0.00426 0.99185 -0.00159 32 2S 0.00020 0.00026 -0.00040 0.04912 -0.00002 33 2PX 0.00007 0.00016 0.00008 -0.00021 0.00003 34 2PY 0.00005 0.00011 0.00003 -0.00006 -0.00007 35 2PZ 0.00000 -0.00005 0.00000 -0.00005 0.00000 36 3S -0.00237 0.00588 0.00222 -0.01668 -0.00258 37 3PX 0.00155 -0.00316 -0.00139 0.00329 0.00162 38 3PY -0.00026 -0.00214 0.00021 -0.00073 0.00000 39 3PZ -0.00002 0.00009 -0.00004 0.00005 0.00002 40 4XX -0.00004 -0.00031 0.00001 -0.00934 0.00003 41 4YY -0.00003 -0.00047 0.00004 -0.00898 0.00011 42 4ZZ 0.00000 -0.00035 -0.00006 -0.00937 0.00002 43 4XY -0.00004 -0.00017 -0.00001 -0.00013 0.00001 44 4XZ 0.00000 0.00001 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4 C 1S 0.01899 -0.00148 0.99080 0.00412 -0.06053 47 2S 0.00053 0.00004 0.04922 0.00001 -0.00377 48 2PX -0.00012 -0.00007 0.00020 -0.00004 -0.00030 49 2PY 0.00024 0.00006 -0.00021 0.00005 -0.00022 50 2PZ 0.00005 -0.00001 0.00005 0.00000 -0.00001 51 3S 0.00666 -0.00297 -0.01684 0.00269 0.00911 52 3PX 0.00216 -0.00132 -0.00306 0.00144 0.00359 53 3PY -0.00345 0.00060 0.00059 -0.00028 0.00110 54 3PZ -0.00007 0.00003 -0.00006 0.00005 0.00005 55 4XX -0.00029 0.00004 -0.00932 -0.00007 0.00033 56 4YY -0.00064 0.00003 -0.00897 -0.00003 0.00024 57 4ZZ -0.00040 0.00001 -0.00945 -0.00013 0.00038 58 4XY 0.00006 0.00001 0.00024 0.00002 -0.00003 59 4XZ 0.00001 0.00000 0.00001 0.00000 0.00000 60 4YZ 0.00000 0.00000 -0.00001 -0.00001 0.00000 61 5 H 1S -0.00009 0.00005 0.00001 -0.00007 -0.00046 62 2S -0.00035 0.00046 0.00078 -0.00032 0.00105 63 6 H 1S 0.00004 -0.00008 -0.00005 0.00002 0.00001 64 2S 0.00048 -0.00019 -0.00019 0.00069 0.00072 65 7 H 1S -0.00007 -0.00001 0.00005 -0.00031 -0.00005 66 2S -0.00024 0.00059 0.00035 0.00113 -0.00026 67 8 H 1S -0.00004 -0.00004 -0.00026 0.00003 0.00002 68 2S 0.00054 -0.00008 0.00120 0.00031 0.00037 69 9 C 1S 0.99045 -0.06998 -0.01935 0.00001 0.00070 70 2S 0.04983 -0.00403 -0.00128 0.00020 0.00015 71 2PX -0.00009 0.00001 0.00000 -0.00005 0.00002 72 2PY 0.00010 -0.00001 -0.00031 -0.00003 -0.00008 73 2PZ 0.00015 0.00000 0.00003 0.00000 0.00000 74 3S -0.02048 0.00708 0.00515 -0.00202 -0.00229 75 3PX -0.00068 0.00238 0.00089 -0.00074 -0.00077 76 3PY -0.00217 0.00076 0.00264 -0.00084 -0.00090 77 3PZ -0.00083 -0.00002 -0.00020 -0.00012 -0.00004 78 4XX -0.00909 0.00033 0.00001 -0.00003 0.00003 79 4YY -0.00882 0.00044 -0.00027 0.00000 0.00007 80 4ZZ -0.00870 0.00037 0.00004 0.00002 0.00001 81 4XY 0.00004 0.00008 0.00021 -0.00002 -0.00003 82 4XZ 0.00004 -0.00005 0.00000 0.00000 0.00001 83 4YZ 0.00006 0.00002 0.00001 0.00001 0.00000 84 10 H 1S 0.00016 -0.00025 -0.00015 0.00010 0.00006 85 2S 0.00305 -0.00023 0.00066 -0.00008 -0.00004 86 11 H 1S -0.00005 -0.00021 -0.00013 0.00003 0.00004 87 2S 0.00238 -0.00018 0.00038 -0.00017 -0.00010 88 12 C 1S 0.06966 0.99060 0.00024 -0.01254 0.00012 89 2S 0.00295 0.04960 0.00014 -0.00088 -0.00019 90 2PX -0.00001 0.00007 0.00005 -0.00005 0.00002 91 2PY 0.00001 0.00003 -0.00004 -0.00020 0.00001 92 2PZ -0.00003 -0.00014 0.00000 -0.00004 0.00000 93 3S 0.00450 -0.02010 -0.00172 0.00476 0.00192 94 3PX -0.00206 0.00024 0.00040 0.00011 -0.00027 95 3PY 0.00134 -0.00199 -0.00081 0.00261 0.00078 96 3PZ 0.00017 0.00075 0.00007 0.00022 -0.00004 97 4XX -0.00095 -0.00901 -0.00003 -0.00018 -0.00002 98 4YY -0.00077 -0.00882 0.00000 -0.00017 -0.00003 99 4ZZ -0.00085 -0.00862 -0.00001 -0.00002 -0.00007 100 4XY -0.00001 0.00001 0.00001 -0.00023 0.00001 101 4XZ -0.00005 0.00002 0.00000 0.00000 -0.00001 102 4YZ -0.00001 -0.00006 0.00000 -0.00001 0.00000 103 13 H 1S -0.00024 0.00016 0.00008 -0.00018 -0.00006 104 2S 0.00023 0.00302 -0.00009 0.00066 0.00001 105 14 H 1S -0.00023 -0.00004 0.00004 -0.00014 -0.00004 106 2S 0.00015 0.00242 -0.00012 0.00035 0.00005 6 7 8 9 10 O O O O O Eigenvalues -- -10.17946 -0.81616 -0.74299 -0.71820 -0.62937 1 1 C 1S -0.02496 -0.10199 0.05052 0.11258 -0.08182 2 2S -0.00160 0.19527 -0.10138 -0.22109 0.16553 3 2PX -0.00021 -0.00447 0.09073 -0.00184 -0.08870 4 2PY 0.00012 -0.06241 0.04692 0.01288 -0.00312 5 2PZ 0.00000 0.00060 -0.00006 0.00003 -0.00185 6 3S 0.00652 0.13153 -0.06570 -0.15982 0.12515 7 3PX 0.00218 0.00207 0.01406 -0.00216 -0.02075 8 3PY -0.00258 -0.00723 -0.01102 -0.01344 0.02724 9 3PZ 0.00003 -0.00014 0.00063 -0.00061 0.00007 10 4XX -0.00034 0.00294 0.00613 -0.00317 -0.00608 11 4YY 0.00004 0.00355 -0.00467 -0.00059 0.00305 12 4ZZ 0.00000 -0.01115 0.00447 0.01118 -0.00706 13 4XY 0.00000 0.00133 -0.00712 0.00061 0.00174 14 4XZ 0.00000 0.00009 0.00006 -0.00017 -0.00003 15 4YZ 0.00000 -0.00009 0.00002 0.00005 0.00008 16 2 C 1S 0.99161 -0.09655 -0.09663 0.07850 0.07951 17 2S 0.04947 0.18392 0.19049 -0.15219 -0.16044 18 2PX -0.00007 -0.01744 0.07018 0.03621 -0.10145 19 2PY -0.00018 -0.05117 -0.07912 -0.02095 0.03315 20 2PZ -0.00003 -0.00047 0.00003 0.00004 -0.00200 21 3S -0.01762 0.12527 0.12843 -0.11863 -0.11928 22 3PX 0.00188 -0.00844 0.01533 0.01258 -0.03031 23 3PY 0.00326 -0.00728 0.00787 -0.00511 -0.01613 24 3PZ 0.00002 0.00004 0.00033 0.00076 -0.00011 25 4XX -0.00929 0.00395 -0.00573 -0.00753 0.00525 26 4YY -0.00908 0.00252 0.00649 0.00310 -0.00233 27 4ZZ -0.00948 -0.01066 -0.00929 0.00815 0.00694 28 4XY -0.00013 -0.00087 -0.00217 -0.00006 -0.00162 29 4XZ 0.00000 0.00012 0.00004 -0.00020 0.00005 30 4YZ 0.00000 0.00004 0.00003 0.00003 0.00007 31 3 C 1S -0.04294 -0.09032 -0.12843 -0.01362 0.02317 32 2S -0.00288 0.17348 0.24970 0.02616 -0.04628 33 2PX 0.00022 -0.04963 -0.03080 -0.00923 -0.01867 34 2PY -0.00029 0.03021 0.05018 -0.10488 -0.17393 35 2PZ 0.00000 -0.00186 -0.00255 -0.00185 -0.00360 36 3S 0.00837 0.10925 0.19613 0.02447 -0.04475 37 3PX -0.00304 0.00500 0.00673 -0.00192 -0.00791 38 3PY 0.00203 0.00111 0.00488 -0.02256 -0.04198 39 3PZ -0.00004 -0.00048 -0.00177 -0.00151 -0.00243 40 4XX 0.00019 0.00062 -0.00099 0.00199 0.00197 41 4YY 0.00006 0.00358 0.00427 0.00116 0.00079 42 4ZZ 0.00020 -0.00965 -0.01289 -0.00109 0.00232 43 4XY -0.00002 -0.00112 -0.00189 0.00890 0.00906 44 4XZ 0.00000 0.00020 0.00032 0.00013 0.00024 45 4YZ 0.00000 0.00009 0.00022 0.00053 0.00083 46 4 C 1S 0.00107 -0.10754 0.11574 0.02799 -0.01377 47 2S 0.00009 0.20654 -0.22565 -0.05427 0.02710 48 2PX -0.00006 0.05893 -0.02169 -0.04152 0.04897 49 2PY -0.00003 0.00397 0.01184 -0.13214 0.17215 50 2PZ 0.00000 0.00236 -0.00302 0.00133 -0.00399 51 3S -0.00294 0.13385 -0.17723 -0.04920 0.03257 52 3PX -0.00131 -0.00422 0.00886 -0.00924 0.01258 53 3PY 0.00033 -0.00294 0.00377 -0.02214 0.03804 54 3PZ -0.00003 0.00090 -0.00232 0.00102 -0.00277 55 4XX 0.00004 0.00057 0.00157 -0.00297 0.00266 56 4YY 0.00009 0.00349 -0.00438 0.00548 -0.00508 57 4ZZ -0.00002 -0.01147 0.01142 0.00293 -0.00126 58 4XY 0.00002 0.00221 -0.00093 -0.00853 0.00655 59 4XZ 0.00000 0.00015 -0.00012 -0.00016 0.00008 60 4YZ 0.00000 -0.00022 0.00048 -0.00048 0.00088 61 5 H 1S 0.00001 0.04247 -0.02676 -0.07108 0.07220 62 2S 0.00062 0.00610 0.00087 -0.01533 0.01900 63 6 H 1S -0.00042 0.04129 0.05691 -0.05004 -0.07666 64 2S 0.00120 0.00818 0.00695 -0.01629 -0.02285 65 7 H 1S 0.00003 0.03179 0.06221 0.00902 -0.01556 66 2S 0.00043 0.00127 0.01164 0.00248 -0.00477 67 8 H 1S -0.00003 0.03814 -0.05728 -0.01082 0.00270 68 2S -0.00010 0.00230 -0.01039 -0.00327 0.00066 69 9 C 1S 0.00007 -0.08405 0.08239 -0.10492 0.09447 70 2S -0.00019 0.15829 -0.15936 0.20366 -0.19210 71 2PX -0.00003 0.00428 0.04950 0.01214 0.10008 72 2PY 0.00000 0.04513 -0.05380 -0.02800 -0.00616 73 2PZ -0.00001 0.00576 -0.00918 0.00805 -0.01647 74 3S 0.00189 0.12709 -0.14019 0.18514 -0.18032 75 3PX 0.00053 0.00306 0.01031 0.00066 0.04204 76 3PY 0.00068 0.00787 -0.00719 -0.01032 0.00531 77 3PZ 0.00008 0.00651 -0.00359 0.00265 -0.00443 78 4XX -0.00003 -0.00073 0.00682 0.00376 0.00888 79 4YY -0.00004 0.00419 -0.00586 -0.00553 0.00143 80 4ZZ -0.00008 -0.00291 0.00077 0.00058 -0.00429 81 4XY 0.00000 -0.00021 0.00069 0.00029 -0.00340 82 4XZ -0.00001 -0.00075 0.00115 -0.00065 0.00131 83 4YZ 0.00000 0.00099 -0.00126 0.00189 -0.00212 84 10 H 1S -0.00006 0.04546 -0.05681 0.07268 -0.09201 85 2S -0.00001 0.00238 -0.00979 0.01836 -0.03155 86 11 H 1S -0.00003 0.03900 -0.04717 0.07198 -0.08302 87 2S 0.00008 0.00692 -0.00888 0.01818 -0.02691 88 12 C 1S 0.00032 -0.07150 -0.05295 -0.11977 -0.11074 89 2S 0.00009 0.13306 0.10153 0.23241 0.22449 90 2PX -0.00005 -0.00036 0.06448 -0.00640 0.07956 91 2PY -0.00008 0.03398 0.03383 -0.01388 -0.04306 92 2PZ 0.00000 -0.00444 -0.00661 -0.00975 -0.01691 93 3S -0.00202 0.11405 0.09425 0.20758 0.20982 94 3PX 0.00031 -0.00134 0.01247 -0.00276 0.03115 95 3PY -0.00091 0.01139 0.00734 -0.00896 -0.02381 96 3PZ 0.00000 -0.00622 -0.00347 -0.00369 -0.00491 97 4XX 0.00003 0.00120 -0.00530 0.00166 -0.00952 98 4YY 0.00005 0.00274 0.00529 -0.00259 -0.00082 99 4ZZ 0.00000 -0.00278 -0.00076 0.00030 0.00483 100 4XY 0.00001 0.00101 0.00605 -0.00195 -0.00120 101 4XZ 0.00001 -0.00082 -0.00110 -0.00153 -0.00201 102 4YZ 0.00000 -0.00053 -0.00037 -0.00162 -0.00185 103 13 H 1S 0.00005 0.03787 0.03715 0.08314 0.10460 104 2S -0.00004 0.00181 0.00536 0.02009 0.03662 105 14 H 1S 0.00004 0.03322 0.02874 0.08023 0.09800 106 2S -0.00004 0.00689 0.00568 0.02010 0.03333 11 12 13 14 15 O O O O O Eigenvalues -- -0.56187 -0.48756 -0.46675 -0.43752 -0.41870 1 1 C 1S 0.05702 -0.01125 0.06109 -0.00881 -0.00813 2 2S -0.11798 0.02247 -0.12828 0.01939 0.01629 3 2PX -0.16436 -0.12058 0.02841 0.00843 -0.21854 4 2PY -0.13057 0.22813 -0.11416 0.02847 -0.18533 5 2PZ -0.00127 -0.00144 0.00210 0.05941 -0.00502 6 3S -0.10743 0.03279 -0.11551 0.01585 -0.00267 7 3PX -0.04725 -0.03669 0.01526 0.00255 -0.08451 8 3PY -0.04825 0.07293 -0.05851 0.01720 -0.04763 9 3PZ -0.00108 -0.00073 0.00054 0.02811 0.00136 10 4XX -0.00301 -0.00017 0.01062 -0.00205 -0.00320 11 4YY 0.00018 0.00367 -0.00741 0.00212 -0.00313 12 4ZZ 0.00457 -0.00083 0.00455 -0.00042 -0.00075 13 4XY 0.00939 -0.00087 0.01054 -0.00169 0.00681 14 4XZ -0.00015 -0.00005 0.00005 -0.00091 0.00054 15 4YZ 0.00006 0.00009 -0.00005 -0.00408 0.00015 16 2 C 1S 0.06228 0.01270 -0.06436 0.00964 -0.00142 17 2S -0.12894 -0.02561 0.13466 -0.02067 -0.00130 18 2PX 0.10749 0.15788 0.11551 -0.01925 0.16254 19 2PY -0.16109 0.13682 0.15519 -0.00589 -0.14750 20 2PZ 0.00101 0.00112 0.00223 0.05192 0.01440 21 3S -0.11416 -0.03014 0.12135 -0.01660 0.00653 22 3PX 0.02352 0.05115 0.04715 -0.00907 0.05094 23 3PY -0.06151 0.04946 0.06927 -0.00816 -0.07145 24 3PZ 0.00097 0.00072 0.00062 0.02631 0.00363 25 4XX -0.00691 0.00281 -0.00115 0.00106 -0.00109 26 4YY 0.00506 0.00191 -0.00081 -0.00050 -0.00060 27 4ZZ 0.00485 0.00120 -0.00485 0.00057 -0.00101 28 4XY -0.00563 -0.00188 0.01592 -0.00244 -0.00019 29 4XZ -0.00014 -0.00005 -0.00008 -0.00079 0.00044 30 4YZ 0.00000 -0.00008 -0.00001 -0.00339 -0.00091 31 3 C 1S -0.09628 -0.01941 0.07302 -0.01036 0.00331 32 2S 0.19638 0.03889 -0.15345 0.02249 -0.00629 33 2PX 0.05354 0.20661 -0.02410 0.02880 0.03161 34 2PY -0.01549 -0.02481 0.07548 -0.01827 0.22761 35 2PZ -0.00068 0.00126 0.00292 0.08858 0.02991 36 3S 0.16890 0.06236 -0.15950 0.02248 -0.04733 37 3PX 0.04073 0.08005 -0.03184 0.01353 0.02652 38 3PY -0.01658 -0.00191 0.04234 -0.00750 0.07064 39 3PZ -0.00116 -0.00031 0.00210 0.04372 0.01974 40 4XX 0.00340 0.00284 -0.00904 0.00289 -0.00293 41 4YY -0.00700 0.00132 0.01386 -0.00199 0.00165 42 4ZZ -0.00813 -0.00093 0.00532 -0.00121 0.00009 43 4XY 0.00006 0.00261 0.00147 -0.00026 -0.00494 44 4XZ 0.00010 -0.00016 -0.00031 -0.00471 -0.00142 45 4YZ 0.00005 0.00023 -0.00015 -0.00399 -0.00209 46 4 C 1S -0.10032 -0.00011 -0.06764 0.01050 -0.00077 47 2S 0.20434 0.00000 0.14212 -0.02318 0.00093 48 2PX -0.05075 -0.19712 -0.09329 0.02477 0.12785 49 2PY 0.01910 0.06042 -0.05136 -0.02134 0.27694 50 2PZ 0.00006 -0.00152 0.00335 0.11379 -0.01440 51 3S 0.18008 0.00903 0.14855 -0.01859 -0.00993 52 3PX -0.04272 -0.07682 -0.06395 0.01375 0.04164 53 3PY -0.00301 0.02962 -0.02027 -0.00627 0.07673 54 3PZ 0.00095 -0.00007 0.00238 0.05597 -0.01205 55 4XX 0.00251 0.00003 0.00676 -0.00273 -0.00171 56 4YY -0.00719 0.00543 -0.01048 0.00184 -0.00170 57 4ZZ -0.00854 0.00096 -0.00496 0.00135 0.00023 58 4XY -0.00228 0.00002 -0.00581 0.00027 0.00803 59 4XZ 0.00008 -0.00031 0.00017 0.00330 0.00007 60 4YZ 0.00002 -0.00010 -0.00035 -0.00726 0.00178 61 5 H 1S -0.08431 0.14625 -0.12915 0.02461 -0.06134 62 2S -0.04090 0.10277 -0.07868 0.01550 -0.06282 63 6 H 1S -0.07785 0.09765 0.17307 -0.02023 -0.00421 64 2S -0.03461 0.07029 0.11278 -0.01191 0.00003 65 7 H 1S 0.09894 0.12322 -0.08850 0.02949 -0.00120 66 2S 0.04509 0.08544 -0.05098 0.02328 -0.00464 67 8 H 1S 0.09890 0.10301 0.10705 -0.02807 -0.04533 68 2S 0.04472 0.07361 0.06475 -0.02239 -0.04002 69 9 C 1S 0.04660 -0.00350 0.04229 0.00317 -0.00458 70 2S -0.09397 0.00573 -0.08693 -0.00716 0.00651 71 2PX -0.03374 -0.11118 0.03758 0.00641 0.08239 72 2PY 0.13478 -0.11253 0.13976 0.04400 -0.22687 73 2PZ 0.00179 -0.00574 0.01928 0.31808 -0.05426 74 3S -0.10341 0.01930 -0.10496 -0.00628 0.00383 75 3PX -0.00721 -0.05091 0.02598 0.00769 0.04931 76 3PY 0.04859 -0.04117 0.05627 0.01353 -0.10078 77 3PZ 0.00231 -0.00445 0.00665 0.13772 -0.01480 78 4XX -0.00318 0.00016 0.00244 -0.00126 0.00211 79 4YY 0.00939 -0.00361 0.00736 -0.00473 -0.00176 80 4ZZ -0.00446 0.00604 -0.00672 0.00633 0.00359 81 4XY -0.00482 -0.00169 -0.01228 -0.00279 0.00705 82 4XZ -0.00064 0.00023 -0.00084 -0.00966 0.00576 83 4YZ -0.00184 0.00171 -0.00309 -0.00828 0.00246 84 10 H 1S -0.04835 0.04281 -0.05904 0.15762 -0.00465 85 2S -0.02487 0.03124 -0.03264 0.12575 -0.00053 86 11 H 1S -0.07071 0.06676 -0.10482 -0.15111 0.09106 87 2S -0.03350 0.04216 -0.06518 -0.12155 0.07927 88 12 C 1S 0.03371 0.00377 -0.04324 -0.00268 0.00121 89 2S -0.06856 -0.00775 0.08832 0.00681 -0.00487 90 2PX 0.08522 0.06433 0.00668 0.00410 -0.14438 91 2PY 0.09502 -0.10530 -0.17212 -0.01940 -0.15840 92 2PZ -0.00362 0.00311 0.01885 0.27556 0.09978 93 3S -0.06874 -0.00621 0.10777 0.00395 -0.00475 94 3PX 0.02929 0.03141 0.01377 0.00840 -0.06599 95 3PY 0.03899 -0.04549 -0.07372 -0.00612 -0.05992 96 3PZ -0.00305 0.00385 0.00664 0.11984 0.03630 97 4XX -0.00058 0.00180 -0.00980 0.00025 0.00029 98 4YY 0.00496 -0.00321 -0.00097 0.00507 0.00133 99 4ZZ -0.00319 0.00462 0.00770 -0.00583 0.00079 100 4XY 0.00715 0.00239 -0.01079 -0.00032 -0.00436 101 4XZ -0.00023 -0.00025 -0.00045 0.00327 0.00517 102 4YZ 0.00157 -0.00108 -0.00348 -0.01005 -0.00555 103 13 H 1S -0.03198 0.02892 0.06856 -0.13793 -0.04132 104 2S -0.01708 0.02308 0.03928 -0.11071 -0.02944 105 14 H 1S -0.05258 0.04420 0.11735 0.12413 0.09167 106 2S -0.02464 0.02792 0.07300 0.09989 0.08122 16 17 18 19 20 O O O O O Eigenvalues -- -0.40472 -0.37318 -0.36428 -0.33659 -0.29708 1 1 C 1S -0.02039 -0.00799 0.01666 0.01124 -0.00143 2 2S 0.04703 0.01929 -0.04013 -0.01438 0.00249 3 2PX 0.01477 0.18321 -0.10177 -0.06352 -0.20473 4 2PY -0.16296 -0.07496 0.19534 -0.13358 0.01648 5 2PZ -0.00604 -0.03212 -0.03842 0.03694 -0.01327 6 3S 0.03362 0.04377 -0.05142 -0.12249 -0.01626 7 3PX 0.03877 0.06584 -0.02296 -0.04404 -0.08349 8 3PY -0.01060 -0.02623 0.04981 0.01349 0.00684 9 3PZ -0.00332 -0.01161 -0.01628 0.02313 -0.00706 10 4XX -0.00668 0.00676 -0.00864 0.00614 -0.01263 11 4YY 0.00072 -0.00836 0.01418 -0.01119 0.01256 12 4ZZ -0.00058 0.00013 -0.00013 0.00208 -0.00037 13 4XY 0.01033 -0.00043 -0.00380 0.01180 0.00067 14 4XZ -0.00010 0.00313 0.00256 0.00063 0.00043 15 4YZ 0.00040 0.00214 0.00228 -0.00130 0.00047 16 2 C 1S 0.02423 -0.01076 0.02159 0.00096 0.00514 17 2S -0.05359 0.02454 -0.04575 -0.01199 -0.01246 18 2PX 0.01395 -0.19582 0.14882 0.03548 0.20254 19 2PY 0.22947 0.00253 0.03372 0.24144 -0.02985 20 2PZ -0.00836 0.03493 0.02610 0.05094 0.00745 21 3S -0.04465 0.05691 -0.10432 0.07223 -0.02944 22 3PX 0.01930 -0.06409 0.05053 -0.03387 0.07981 23 3PY 0.03057 -0.00450 0.02764 0.04832 -0.01755 24 3PZ -0.00355 0.01386 0.00961 0.03028 0.00345 25 4XX 0.01426 0.00416 -0.00473 0.00091 -0.00762 26 4YY -0.00630 -0.00612 0.00691 0.00669 0.00921 27 4ZZ 0.00104 -0.00005 0.00089 -0.00148 -0.00032 28 4XY 0.00739 -0.00434 0.00175 0.02000 0.00902 29 4XZ 0.00013 0.00231 0.00193 -0.00011 0.00041 30 4YZ 0.00046 -0.00315 -0.00240 -0.00216 -0.00047 31 3 C 1S 0.01044 -0.00687 -0.00481 0.00008 -0.00797 32 2S -0.02683 0.01459 0.01042 0.00765 0.02433 33 2PX 0.30390 0.04078 -0.02247 -0.10758 -0.18451 34 2PY -0.12877 -0.07391 0.00610 -0.28381 -0.01268 35 2PZ -0.01063 0.09355 0.07069 0.06033 0.01324 36 3S -0.03699 0.02030 0.03218 -0.03203 -0.01224 37 3PX 0.11023 0.00930 -0.01222 -0.00582 -0.05992 38 3PY -0.04627 -0.04705 0.02923 -0.10629 -0.00040 39 3PZ -0.00720 0.05613 0.04248 0.03491 0.01005 40 4XX 0.01402 0.00463 0.00140 -0.00133 -0.02060 41 4YY -0.00546 -0.00259 -0.00155 0.00303 0.01452 42 4ZZ 0.00017 -0.00078 -0.00134 0.00031 0.00048 43 4XY 0.00285 -0.00552 0.00729 0.01496 0.00467 44 4XZ 0.00044 -0.00339 -0.00235 -0.00199 -0.00047 45 4YZ 0.00075 -0.00447 -0.00352 0.00051 -0.00034 46 4 C 1S -0.00983 -0.00571 -0.00374 -0.00039 -0.00960 47 2S 0.02594 0.01153 0.01296 -0.00750 0.02927 48 2PX 0.28108 -0.05753 0.02024 -0.02900 0.20040 49 2PY -0.04453 -0.04627 -0.13587 0.21861 -0.06050 50 2PZ -0.00681 -0.09218 -0.08791 0.02754 -0.01702 51 3S 0.04760 0.02263 -0.00174 0.05993 -0.00983 52 3PX 0.10800 -0.01838 -0.00014 0.02710 0.07647 53 3PY -0.00689 -0.03287 -0.01780 0.08377 -0.01488 54 3PZ -0.00376 -0.05468 -0.05123 0.01593 -0.01261 55 4XX -0.01036 0.00729 -0.00662 0.00717 -0.02165 56 4YY 0.00263 -0.00508 0.00659 -0.00666 0.01381 57 4ZZ -0.00027 -0.00095 -0.00112 -0.00052 0.00052 58 4XY 0.00457 0.00376 -0.01223 0.00366 0.00933 59 4XZ -0.00009 -0.00116 -0.00125 0.00152 -0.00044 60 4YZ 0.00040 0.00546 0.00437 0.00117 0.00028 61 5 H 1S -0.07721 -0.07858 0.13515 -0.10095 0.07180 62 2S -0.08543 -0.07790 0.14785 -0.11960 0.07883 63 6 H 1S 0.09290 -0.07132 0.05775 0.15928 0.08135 64 2S 0.10243 -0.07020 0.06199 0.18693 0.09047 65 7 H 1S 0.18819 0.04443 -0.00988 -0.05529 -0.15292 66 2S 0.17965 0.04741 -0.01163 -0.07017 -0.18777 67 8 H 1S -0.16722 0.04314 -0.02817 0.05305 -0.17282 68 2S -0.16051 0.04669 -0.03578 0.06823 -0.21278 69 9 C 1S -0.01991 0.01196 -0.02595 0.00446 0.00230 70 2S 0.03959 -0.02516 0.05498 -0.01115 -0.00532 71 2PX 0.03760 -0.14984 0.21522 0.02754 -0.27175 72 2PY 0.09749 -0.03226 0.17459 -0.19345 0.09906 73 2PZ -0.01660 -0.22160 -0.17249 -0.00223 -0.02970 74 3S 0.07508 -0.04931 0.11824 -0.03666 0.00444 75 3PX 0.03763 -0.07675 0.10704 0.00151 -0.15317 76 3PY 0.03000 -0.01737 0.09041 -0.09870 0.06274 77 3PZ -0.00749 -0.09248 -0.07758 0.00382 -0.00831 78 4XX -0.00612 -0.00303 0.00467 0.00611 -0.01250 79 4YY 0.00628 0.00568 0.00367 -0.00674 0.00733 80 4ZZ -0.00300 -0.00260 -0.01415 0.00511 0.00355 81 4XY 0.00227 0.00203 -0.00600 0.01071 0.00780 82 4XZ -0.00031 0.01573 0.01217 0.00274 0.00088 83 4YZ -0.00004 0.00473 0.00028 0.00279 0.00124 84 10 H 1S -0.01885 -0.10275 -0.17038 0.02770 0.03117 85 2S -0.02503 -0.09456 -0.16608 0.02990 0.01838 86 11 H 1S -0.01645 0.14493 -0.02556 0.07175 0.06258 87 2S -0.01813 0.13568 -0.02546 0.06838 0.06485 88 12 C 1S 0.01697 0.01103 -0.02202 -0.01932 0.00683 89 2S -0.03164 -0.02276 0.04569 0.04239 -0.01538 90 2PX 0.00694 0.12903 -0.16873 0.03045 0.29469 91 2PY -0.04789 -0.08148 0.12147 0.30311 -0.00132 92 2PZ -0.03579 0.25164 0.17320 0.05963 0.03400 93 3S -0.06548 -0.04421 0.08556 0.10604 -0.01258 94 3PX 0.02986 0.05996 -0.07407 0.01159 0.17335 95 3PY -0.01893 -0.04087 0.06129 0.15980 0.01051 96 3PZ -0.01271 0.10744 0.07641 0.03616 0.01105 97 4XX 0.00696 -0.00350 0.00631 0.00748 -0.01237 98 4YY -0.00698 0.00676 0.00102 -0.00211 0.00879 99 4ZZ 0.00192 -0.00320 -0.01035 -0.01113 0.00314 100 4XY -0.00234 0.00140 -0.00208 0.01469 0.00189 101 4XZ -0.00072 0.01295 0.01080 0.00240 0.00037 102 4YZ 0.00124 -0.01179 -0.00677 0.00203 -0.00177 103 13 H 1S 0.01919 -0.11883 -0.14587 -0.09813 0.02550 104 2S 0.02500 -0.10859 -0.14218 -0.10314 0.01530 105 14 H 1S -0.01327 0.15960 0.02365 -0.09841 0.06045 106 2S -0.00901 0.15021 0.01906 -0.09844 0.06533 21 22 23 24 25 O O V V V Eigenvalues -- -0.29607 -0.20991 -0.00664 0.08542 0.10175 1 1 C 1S -0.00022 -0.00258 0.00074 -0.03127 0.00416 2 2S -0.00247 0.00580 -0.00323 0.06234 -0.00461 3 2PX 0.00589 0.00349 0.00888 -0.02965 0.00982 4 2PY 0.02131 -0.00909 0.00294 0.09909 0.00812 5 2PZ 0.31426 -0.25621 -0.24702 0.03547 -0.36528 6 3S 0.02662 0.01136 0.02005 0.40673 -0.05046 7 3PX 0.00949 0.00124 0.01393 -0.04113 0.02140 8 3PY -0.00993 -0.00371 -0.01546 0.23055 0.01541 9 3PZ 0.20390 -0.19397 -0.32938 0.04411 -0.57216 10 4XX -0.00132 0.00051 -0.00015 0.01154 0.00001 11 4YY 0.00220 -0.00118 0.00132 -0.01463 0.00143 12 4ZZ -0.00020 0.00009 -0.00056 -0.00012 0.00037 13 4XY -0.00133 -0.00015 0.00016 0.01113 0.00178 14 4XZ 0.00249 0.01749 -0.02145 -0.00131 0.01092 15 4YZ -0.00846 0.00792 -0.01510 0.00145 -0.01561 16 2 C 1S -0.00045 -0.00244 -0.00032 -0.03420 -0.00029 17 2S 0.00370 0.00559 0.00228 0.06481 0.00091 18 2PX -0.00006 -0.00633 0.00666 0.04250 0.00011 19 2PY -0.02916 -0.00856 -0.00566 0.09110 0.01550 20 2PZ 0.31046 0.25618 -0.23936 -0.03798 0.37421 21 3S -0.02385 0.01068 -0.02363 0.44435 0.01817 22 3PX 0.01269 -0.00233 0.01594 0.11787 -0.00781 23 3PY 0.00101 -0.00439 0.00753 0.17697 0.03988 24 3PZ 0.20240 0.19355 -0.31523 -0.05047 0.59367 25 4XX 0.00009 0.00042 0.00009 0.00030 -0.00092 26 4YY -0.00112 -0.00110 -0.00108 -0.00386 0.00128 27 4ZZ 0.00015 0.00014 0.00049 -0.00055 0.00010 28 4XY -0.00245 -0.00066 -0.00032 -0.01659 -0.00111 29 4XZ -0.00448 0.01512 0.01554 -0.00135 0.01319 30 4YZ -0.00692 -0.01312 -0.02045 -0.00122 0.01119 31 3 C 1S 0.00293 0.00397 0.00426 -0.04556 -0.01767 32 2S -0.00815 -0.00782 -0.00979 0.09523 0.03087 33 2PX 0.01698 0.00880 0.00590 0.13738 0.01607 34 2PY 0.04573 0.02054 0.01726 -0.02130 -0.03002 35 2PZ 0.20676 0.31605 0.33437 0.02491 -0.27079 36 3S 0.00517 -0.02402 -0.00771 0.43184 0.20930 37 3PX -0.00817 0.00648 -0.01766 0.31029 0.03428 38 3PY 0.02168 0.01285 0.02428 -0.05325 -0.05703 39 3PZ 0.13194 0.23860 0.43303 0.03622 -0.42920 40 4XX 0.00023 -0.00002 0.00034 -0.01204 -0.00125 41 4YY 0.00055 0.00089 0.00150 0.00847 -0.00050 42 4ZZ -0.00031 0.00010 -0.00029 -0.00219 -0.00118 43 4XY -0.00189 -0.00090 0.00033 0.00216 -0.00051 44 4XZ -0.00498 -0.00231 0.00513 0.00050 -0.00780 45 4YZ 0.01434 0.01468 -0.00973 -0.00245 0.02181 46 4 C 1S -0.00348 0.00425 -0.00463 -0.04384 -0.01405 47 2S 0.00970 -0.00874 0.01059 0.08966 0.02826 48 2PX 0.00689 -0.00207 0.00082 -0.16949 -0.00767 49 2PY -0.04414 0.02015 -0.01838 0.03854 -0.02291 50 2PZ 0.20736 -0.30850 0.34675 -0.01865 0.25141 51 3S -0.00943 -0.02404 0.00563 0.46964 0.15257 52 3PX -0.01298 -0.00122 -0.02377 -0.35294 -0.02275 53 3PY -0.01613 0.01249 -0.01747 0.08870 -0.02267 54 3PZ 0.13393 -0.23273 0.44744 -0.02425 0.37963 55 4XX -0.00158 0.00046 -0.00015 -0.01343 0.00049 56 4YY 0.00031 0.00053 -0.00191 0.01182 -0.00124 57 4ZZ 0.00019 0.00021 0.00010 -0.00353 -0.00151 58 4XY -0.00104 0.00112 -0.00036 0.00487 -0.00202 59 4XZ 0.00959 -0.00688 -0.00772 0.00088 -0.01112 60 4YZ 0.01240 -0.01299 -0.00930 0.00244 -0.02051 61 5 H 1S 0.01565 -0.00563 0.00444 -0.06135 0.00183 62 2S 0.02367 -0.01060 0.01715 -0.62102 0.00962 63 6 H 1S -0.01767 -0.00648 -0.00385 -0.05654 -0.00117 64 2S -0.02589 -0.01147 -0.01299 -0.60337 -0.04355 65 7 H 1S 0.00696 0.00321 0.00225 -0.05638 -0.01258 66 2S 0.01370 0.00595 0.01703 -0.67640 -0.15246 67 8 H 1S -0.00959 0.00211 -0.00087 -0.06304 0.00174 68 2S -0.01695 0.00503 -0.01310 -0.75613 -0.07090 69 9 C 1S -0.00063 0.00015 0.00672 -0.05783 -0.00329 70 2S 0.00185 -0.00217 -0.00905 0.08569 0.00838 71 2PX -0.00157 -0.00656 0.00270 -0.04917 0.02663 72 2PY 0.03332 -0.00981 0.00902 -0.07674 -0.00918 73 2PZ -0.09935 0.10013 -0.00833 0.00763 0.04553 74 3S 0.00635 0.00583 -0.06456 0.80924 0.04019 75 3PX 0.00826 -0.00665 0.02958 -0.15395 0.05326 76 3PY 0.03464 -0.00784 0.04957 -0.20798 -0.03268 77 3PZ -0.04046 0.05797 0.01606 0.05836 0.20888 78 4XX -0.00062 -0.00046 0.00095 -0.00248 -0.00214 79 4YY 0.00394 -0.00384 0.00419 -0.00369 0.00638 80 4ZZ -0.00407 0.00449 -0.00319 -0.00712 -0.00465 81 4XY -0.00125 -0.00061 -0.00044 -0.01382 -0.00110 82 4XZ 0.00289 -0.00728 -0.00069 -0.00129 -0.00013 83 4YZ 0.01216 -0.01558 0.02379 -0.00151 0.02037 84 10 H 1S -0.07644 0.09191 -0.06490 -0.01992 -0.07428 85 2S -0.08773 0.11895 -0.15176 -0.54847 -0.38438 86 11 H 1S 0.04839 -0.07450 0.06585 -0.03682 0.06686 87 2S 0.07050 -0.09736 0.20682 -0.59254 0.25907 88 12 C 1S 0.00167 0.00010 -0.00658 -0.04373 0.00814 89 2S -0.00417 -0.00219 0.00859 0.06454 -0.00719 90 2PX -0.00349 0.00165 0.00040 0.01389 0.00086 91 2PY -0.03891 -0.01229 -0.00770 -0.09107 -0.01132 92 2PZ -0.09545 -0.09951 -0.01162 -0.01098 -0.00777 93 3S -0.01096 0.00603 0.06303 0.62780 -0.09289 94 3PX 0.00029 0.00196 0.01126 0.09374 -0.00087 95 3PY -0.03932 -0.00956 -0.05276 -0.22813 -0.04725 96 3PZ -0.03514 -0.05706 0.01135 -0.06294 -0.10822 97 4XX -0.00149 -0.00070 -0.00184 0.00666 0.00345 98 4YY -0.00204 -0.00353 -0.00288 -0.00897 0.00371 99 4ZZ 0.00413 0.00435 0.00267 -0.00718 -0.00463 100 4XY -0.00272 -0.00081 -0.00148 0.00957 0.00307 101 4XZ 0.00166 -0.00128 0.00824 -0.00017 -0.00873 102 4YZ 0.01166 0.01609 0.01949 0.00194 -0.01603 103 13 H 1S 0.07501 0.08787 0.05586 -0.01893 -0.06169 104 2S 0.08597 0.11114 0.12198 -0.47609 -0.22958 105 14 H 1S -0.04014 -0.07013 -0.05651 -0.03257 0.05430 106 2S -0.06144 -0.08942 -0.17852 -0.49810 0.15945 26 27 28 29 30 V V V V V Eigenvalues -- 0.11149 0.12584 0.13587 0.14197 0.16444 1 1 C 1S -0.01583 0.01469 -0.05213 0.00156 0.05764 2 2S 0.01012 0.00849 0.08864 -0.00848 -0.08576 3 2PX -0.07097 0.04067 0.07233 0.01017 0.08574 4 2PY 0.04887 -0.15549 -0.02108 0.00161 -0.13208 5 2PZ -0.02351 0.00807 -0.00784 0.03456 0.04190 6 3S 0.44198 -0.53302 0.63629 0.09159 -0.94469 7 3PX 0.01626 0.09827 -0.00556 0.06539 0.36386 8 3PY 0.03154 -0.27263 0.03944 -0.08867 -0.39939 9 3PZ -0.03906 0.00690 -0.00168 0.12220 0.09130 10 4XX 0.00864 -0.00571 -0.01552 0.00040 -0.00436 11 4YY -0.00838 0.00991 0.00393 0.00293 0.00719 12 4ZZ -0.00274 0.00186 -0.00009 -0.00083 0.00454 13 4XY -0.00324 -0.00988 0.00485 0.00075 0.00399 14 4XZ 0.00087 -0.00004 0.00140 0.00636 -0.00022 15 4YZ -0.00098 -0.00009 0.00050 0.00018 0.00210 16 2 C 1S 0.01612 0.02022 0.03713 -0.00608 0.04867 17 2S -0.00258 -0.01002 -0.06492 0.01279 -0.06155 18 2PX -0.09856 -0.03573 0.11236 0.01828 -0.11911 19 2PY -0.06094 -0.11911 0.04775 0.00353 -0.06489 20 2PZ 0.02491 -0.00597 0.01498 -0.01570 -0.04016 21 3S -0.54148 -0.46250 -0.37416 -0.01447 -0.97106 22 3PX -0.05195 -0.20282 0.09405 0.11943 -0.44941 23 3PY -0.10630 -0.19485 0.07200 0.06306 0.02984 24 3PZ 0.04186 -0.00024 0.03838 0.03414 -0.07937 25 4XX -0.00634 0.00793 0.01782 0.00026 -0.00743 26 4YY 0.00643 -0.00117 -0.00642 -0.00403 0.00632 27 4ZZ 0.00302 0.00069 -0.00092 0.00013 0.00614 28 4XY 0.00670 0.00971 -0.00741 -0.00150 0.00401 29 4XZ 0.00068 -0.00039 -0.00043 -0.00786 -0.00150 30 4YZ 0.00105 0.00041 0.00157 -0.00020 -0.00112 31 3 C 1S 0.05696 0.02228 -0.01722 0.01559 -0.08258 32 2S -0.08956 -0.00385 0.03981 -0.04721 0.11121 33 2PX -0.20997 -0.04484 0.16650 0.01487 0.04507 34 2PY 0.05080 0.00624 0.05108 0.04127 -0.12099 35 2PZ -0.02308 -0.00447 -0.02955 -0.04779 0.03146 36 3S -0.63987 -0.36409 0.26363 -0.00926 1.42130 37 3PX -0.53420 -0.04785 0.47024 -0.11038 0.12041 38 3PY 0.22486 0.24081 0.32261 0.02153 -0.08412 39 3PZ -0.03772 0.00123 -0.04872 -0.19402 0.08311 40 4XX 0.02074 0.00620 0.00423 -0.00191 0.00378 41 4YY -0.00807 0.00915 0.00035 0.00397 -0.01103 42 4ZZ 0.00053 -0.00375 -0.00304 0.00092 -0.00343 43 4XY 0.00479 -0.00501 0.01869 0.00169 -0.00747 44 4XZ -0.00006 0.00057 -0.00107 -0.01396 0.00213 45 4YZ 0.00117 -0.00075 -0.00030 -0.00598 -0.00095 46 4 C 1S -0.03352 0.03746 0.02401 -0.00975 -0.08349 47 2S 0.05599 -0.02729 -0.04977 0.03584 0.12304 48 2PX -0.19830 0.13642 0.11901 -0.00124 -0.08221 49 2PY 0.03188 -0.03390 -0.05239 -0.02450 -0.07381 50 2PZ 0.01482 -0.00102 -0.01208 -0.08826 -0.04195 51 3S 0.34134 -0.59467 -0.32970 -0.10463 1.23666 52 3PX -0.49863 0.37099 0.31430 -0.11600 -0.31796 53 3PY 0.02573 0.14202 -0.39660 0.03887 -0.11113 54 3PZ 0.02324 -0.01528 -0.01055 -0.27809 -0.11374 55 4XX -0.01103 0.01610 0.00238 0.00126 0.00374 56 4YY 0.00645 0.00191 -0.00667 -0.00353 -0.01563 57 4ZZ -0.00189 -0.00353 0.00363 -0.00102 -0.00183 58 4XY 0.01494 0.00480 0.01497 -0.00111 0.00447 59 4XZ -0.00120 0.00144 -0.00035 0.01399 0.00275 60 4YZ -0.00110 0.00006 -0.00110 -0.00845 -0.00048 61 5 H 1S -0.01578 0.03771 -0.00837 0.00689 0.03871 62 2S -0.29389 0.65915 -0.27283 0.06584 1.07138 63 6 H 1S 0.02091 0.03164 -0.00755 -0.01226 0.02726 64 2S 0.44622 0.56408 -0.10453 -0.14104 0.82494 65 7 H 1S 0.11304 0.02635 0.00358 -0.00578 -0.02205 66 2S 1.07936 0.25380 -0.59149 0.10050 -0.69484 67 8 H 1S -0.09547 0.06244 -0.00859 0.00826 -0.03892 68 2S -0.88349 0.66678 0.51208 -0.06895 -0.77926 69 9 C 1S 0.03887 -0.06610 0.11334 0.00170 0.06193 70 2S -0.08546 0.06911 -0.11662 -0.03064 -0.08447 71 2PX -0.25429 -0.09037 -0.12105 -0.00150 -0.00298 72 2PY 0.00540 -0.11071 0.11457 0.00628 -0.08434 73 2PZ -0.00037 0.04657 -0.01573 0.28501 0.06538 74 3S -0.20326 1.22152 -1.78987 0.13950 -0.85539 75 3PX -0.42193 -0.47016 -0.46113 0.08076 0.13736 76 3PY 0.05922 -0.20847 0.25041 0.20809 -0.29498 77 3PZ 0.02110 0.20705 -0.06924 0.78825 0.17296 78 4XX 0.02231 -0.00195 0.02584 -0.00141 -0.00509 79 4YY -0.00814 0.00004 0.00125 0.00322 0.01971 80 4ZZ -0.00765 -0.01299 0.00382 -0.00415 -0.00375 81 4XY -0.00810 0.00551 -0.00237 0.00029 -0.01220 82 4XZ -0.00099 -0.00222 0.00072 0.01586 -0.00141 83 4YZ 0.00068 0.00072 -0.00116 0.00290 -0.00357 84 10 H 1S -0.01088 -0.02602 0.01309 -0.06285 -0.01749 85 2S -0.12848 -0.86212 0.63601 -0.94939 0.03653 86 11 H 1S -0.00345 -0.00860 0.01252 0.06246 -0.01445 87 2S -0.09184 -0.67462 0.63245 0.93349 0.33157 88 12 C 1S -0.06709 -0.06949 -0.12117 -0.00430 0.02607 89 2S 0.11858 0.06077 0.13094 0.03296 -0.03770 90 2PX -0.19613 0.09453 -0.13715 0.00481 -0.11330 91 2PY 0.06922 -0.15259 -0.01615 0.00791 -0.11725 92 2PZ -0.00513 -0.03605 0.00414 0.28833 -0.05180 93 3S 0.63595 1.34111 1.82461 -0.11018 -0.32746 94 3PX -0.27715 0.38465 -0.46314 0.02357 -0.40754 95 3PY 0.04894 -0.36735 0.03006 -0.16992 -0.34860 96 3PZ -0.03039 -0.18438 -0.01591 0.80054 -0.13467 97 4XX -0.02506 -0.00191 -0.02205 0.00007 -0.00462 98 4YY 0.00692 -0.00074 -0.00719 -0.00431 0.01045 99 4ZZ 0.00443 -0.01467 -0.00166 0.00546 -0.00362 100 4XY 0.00176 -0.00341 0.00333 -0.00319 0.01997 101 4XZ -0.00052 -0.00305 -0.00090 -0.01272 -0.00049 102 4YZ -0.00240 0.00044 -0.00222 0.01062 0.00342 103 13 H 1S 0.00018 -0.02450 -0.00771 0.07754 -0.02113 104 2S -0.14053 -0.90260 -0.55916 1.00867 -0.11224 105 14 H 1S 0.01186 -0.01303 -0.00725 -0.07193 -0.01876 106 2S -0.09209 -0.77676 -0.60876 -0.93885 0.03713 31 32 33 34 35 V V V V V Eigenvalues -- 0.18132 0.19733 0.20662 0.24708 0.26261 1 1 C 1S -0.09048 -0.02404 -0.00652 -0.02512 -0.02856 2 2S 0.19027 0.02485 0.01074 0.02408 0.01771 3 2PX 0.07673 0.05029 -0.05249 0.29349 0.06060 4 2PY 0.10123 0.17742 0.05857 -0.10388 0.04345 5 2PZ 0.00588 0.00683 0.07833 0.01070 -0.00823 6 3S 0.88070 0.43863 0.25806 0.40999 0.89810 7 3PX -0.00293 0.12522 -0.19765 1.18622 0.35563 8 3PY 0.87542 0.67100 0.18956 -0.52186 0.24888 9 3PZ -0.00082 0.03559 0.20084 0.03481 -0.03085 10 4XX -0.02235 -0.00617 -0.00014 -0.01653 -0.03072 11 4YY 0.00292 0.00192 0.00520 0.00930 0.02391 12 4ZZ 0.00426 0.00020 -0.00206 0.00249 -0.00033 13 4XY -0.00557 -0.00380 0.00081 0.01081 0.00744 14 4XZ -0.00120 0.00144 -0.00061 -0.00006 -0.00019 15 4YZ -0.00075 0.00152 0.00183 0.00041 0.00081 16 2 C 1S 0.09986 0.02461 -0.01661 0.04514 0.01276 17 2S -0.19435 -0.02165 0.02294 -0.03600 -0.02246 18 2PX 0.00979 -0.01437 0.04954 0.20392 0.25061 19 2PY -0.13091 -0.16912 0.07320 -0.03091 0.06127 20 2PZ -0.00556 -0.00748 -0.07253 -0.00336 0.00986 21 3S -1.06890 -0.44266 0.42920 -1.05603 0.02948 22 3PX -0.38737 -0.09721 0.21977 0.82775 1.08891 23 3PY -0.79411 -0.60527 0.20472 -0.08426 0.33484 24 3PZ -0.02543 0.00145 -0.18908 -0.01466 0.03916 25 4XX 0.01725 0.00294 -0.00310 0.03105 -0.00179 26 4YY 0.00309 0.00229 0.00662 -0.01883 0.00691 27 4ZZ -0.00237 0.00011 -0.00202 -0.00240 -0.00346 28 4XY -0.01059 -0.00573 0.00360 -0.01487 0.00675 29 4XZ 0.00065 -0.00119 -0.00091 0.00046 -0.00014 30 4YZ -0.00141 0.00142 -0.00014 0.00093 -0.00071 31 3 C 1S -0.04469 0.01685 -0.00633 0.06418 -0.01274 32 2S 0.08821 0.02295 0.02503 -0.08819 0.02154 33 2PX 0.02995 -0.08873 -0.07680 0.13295 -0.22306 34 2PY 0.00075 0.02693 -0.05062 0.21446 -0.09181 35 2PZ 0.02107 -0.01983 0.04711 -0.00391 0.00246 36 3S 0.17974 -0.62765 0.01308 -1.15586 0.14220 37 3PX 0.51422 -0.14688 -0.27957 0.36739 -1.05943 38 3PY 0.08543 0.01505 -0.20902 0.76669 -0.57877 39 3PZ 0.03587 -0.00601 0.32544 0.05893 -0.07801 40 4XX -0.00584 -0.00646 0.00504 -0.00909 -0.01420 41 4YY -0.01334 0.01835 -0.00090 0.01953 0.01348 42 4ZZ 0.00541 -0.00346 -0.00255 -0.00404 -0.00049 43 4XY 0.00927 -0.00710 0.00328 0.02728 0.00702 44 4XZ -0.00005 0.00034 0.01195 0.00274 -0.00317 45 4YZ 0.00059 -0.00133 0.00169 0.00054 -0.00085 46 4 C 1S 0.02872 -0.02583 -0.00249 -0.04240 -0.06502 47 2S -0.06744 -0.00761 0.02527 0.05715 0.09102 48 2PX 0.01631 -0.07786 0.06736 -0.09309 0.15569 49 2PY -0.04627 -0.03278 -0.05731 0.00510 -0.23601 50 2PZ 0.01188 -0.03127 -0.04585 -0.00380 -0.00558 51 3S 0.19481 0.80754 -0.06637 0.80978 1.38828 52 3PX 0.43331 -0.10568 0.23549 -0.52234 0.56846 53 3PY -0.27818 -0.04738 -0.24986 0.16581 -1.16706 54 3PZ 0.00314 -0.05978 -0.35727 -0.04997 0.09187 55 4XX 0.01207 -0.00093 0.00046 0.02412 0.00918 56 4YY 0.00786 -0.01125 0.00631 -0.03118 -0.01469 57 4ZZ -0.00601 0.00363 -0.00392 0.00235 0.00084 58 4XY 0.01058 -0.01622 -0.00349 0.00155 0.01258 59 4XZ 0.00124 0.00073 0.00999 0.00109 -0.00292 60 4YZ 0.00009 -0.00174 -0.00565 -0.00096 0.00232 61 5 H 1S -0.03877 -0.00613 0.00481 0.01729 0.06184 62 2S -1.28387 -0.86321 -0.36299 0.79464 -0.30259 63 6 H 1S 0.05482 0.01039 0.00600 -0.05156 0.02782 64 2S 1.41899 0.80371 -0.48894 -0.27595 -0.92239 65 7 H 1S -0.06828 -0.02178 0.02525 -0.04284 -0.02817 66 2S -0.62195 0.33023 0.27493 -0.01083 0.87648 67 8 H 1S 0.06001 0.02183 0.01347 0.06181 0.03492 68 2S 0.45242 -0.29996 0.30302 -0.67079 0.42657 69 9 C 1S -0.03082 0.01204 0.01428 0.00328 0.05452 70 2S 0.06812 0.01370 -0.01361 -0.04837 -0.04432 71 2PX -0.06402 0.33144 0.00227 0.05235 -0.00342 72 2PY -0.05559 0.03111 0.05989 -0.18536 -0.22788 73 2PZ 0.03609 0.01470 0.31189 0.03657 -0.08578 74 3S 0.24435 -0.56479 -0.28467 0.29468 -1.19537 75 3PX -0.32598 0.97863 -0.04582 0.19884 0.12251 76 3PY -0.42792 0.11707 -0.02383 -0.32538 -1.37107 77 3PZ 0.09240 0.04825 1.07636 0.14929 -0.30924 78 4XX 0.00091 -0.02082 0.00133 -0.00133 -0.00679 79 4YY -0.00697 0.00979 0.00770 -0.00019 0.03133 80 4ZZ -0.00188 0.01255 -0.00625 -0.00095 -0.01534 81 4XY 0.00021 -0.00081 0.00082 0.01413 -0.00633 82 4XZ 0.00042 0.00032 -0.00898 0.00189 0.00306 83 4YZ 0.00000 0.00052 -0.00339 0.00063 -0.00270 84 10 H 1S -0.03108 0.03639 -0.03460 -0.00220 -0.06383 85 2S -0.56905 0.61547 -1.05754 -0.22287 0.21062 86 11 H 1S -0.02422 0.03362 0.00645 0.04713 -0.04176 87 2S -0.46485 0.82989 1.04824 -0.04660 -0.68359 88 12 C 1S 0.04417 -0.00565 0.01179 -0.04091 0.02580 89 2S -0.08321 -0.01920 -0.01190 0.06654 0.00916 90 2PX -0.06458 0.29424 -0.04230 0.16921 0.00168 91 2PY 0.06282 -0.15410 0.05701 0.28536 -0.02127 92 2PZ 0.01228 -0.03123 -0.30749 -0.06630 0.07425 93 3S -0.45265 0.43643 -0.25647 0.53055 -0.80964 94 3PX -0.23629 0.82182 -0.15421 0.67632 -0.29828 95 3PY 0.42360 -0.53700 0.00677 1.03545 -0.53387 96 3PZ 0.02781 -0.10435 -1.06112 -0.23322 0.27917 97 4XX 0.00275 0.01536 -0.00186 0.00240 0.00339 98 4YY 0.00803 -0.00182 0.00896 -0.02202 0.01100 99 4ZZ 0.00082 -0.01403 -0.00484 0.01224 -0.00800 100 4XY 0.00762 -0.00757 0.00372 -0.00989 0.02207 101 4XZ -0.00063 -0.00103 -0.00613 -0.00430 0.00041 102 4YZ 0.00100 0.00202 0.00505 -0.00002 0.00208 103 13 H 1S 0.02233 -0.04402 -0.03462 0.04685 -0.03319 104 2S 0.54837 -0.77132 -0.99227 -0.11453 0.29996 105 14 H 1S 0.01800 -0.03528 0.01710 0.00634 -0.05893 106 2S 0.55884 -0.71176 1.11026 0.64361 -0.34915 36 37 38 39 40 V V V V V Eigenvalues -- 0.34458 0.41663 0.49219 0.50727 0.51838 1 1 C 1S -0.05941 0.08223 -0.01591 0.00432 0.04536 2 2S 0.03096 -0.08459 -0.15530 -0.10401 -0.13468 3 2PX 0.02342 -0.19450 0.13606 0.36957 0.13643 4 2PY -0.09712 0.16081 0.12510 0.17389 0.20718 5 2PZ -0.00160 -0.02750 0.07916 -0.23291 0.31944 6 3S 2.46371 -2.14873 0.98081 -1.28444 -1.97618 7 3PX -0.98774 -1.61750 -0.95721 1.03449 1.01732 8 3PY -1.25654 1.55150 -1.07362 0.77432 1.57273 9 3PZ -0.00177 0.00884 -0.06340 0.19255 -0.23842 10 4XX 0.00147 0.00512 0.01316 -0.03013 -0.04052 11 4YY -0.00021 0.00173 -0.01848 -0.01091 0.02143 12 4ZZ -0.00373 -0.00450 -0.00526 0.01152 -0.00087 13 4XY -0.04188 -0.02241 -0.03226 -0.01952 -0.00897 14 4XZ 0.00006 0.00201 -0.00214 0.00878 -0.00819 15 4YZ -0.00096 0.00124 -0.00138 0.01135 -0.01159 16 2 C 1S -0.05532 -0.07811 0.02311 0.00941 -0.02889 17 2S 0.03024 0.05534 -0.13957 -0.14447 -0.09576 18 2PX 0.00613 -0.25756 -0.21361 0.14673 0.14931 19 2PY -0.09214 -0.02623 0.36822 0.04934 -0.05729 20 2PZ 0.00146 -0.02743 0.07471 -0.23509 0.31070 21 3S 2.36036 2.05636 -1.51470 0.76669 1.85229 22 3PX 0.86342 -1.95595 -0.25904 0.81398 0.35621 23 3PY -1.53482 -0.82927 0.99945 -1.07132 -1.71005 24 3PZ 0.00724 0.00890 -0.06930 0.18540 -0.22891 25 4XX 0.03145 -0.01088 0.01610 0.02750 -0.00378 26 4YY -0.02423 -0.00007 -0.03690 -0.00763 0.00456 27 4ZZ -0.00595 0.00540 0.00337 -0.01647 -0.00854 28 4XY 0.02975 -0.00360 0.02995 0.00582 0.01184 29 4XZ 0.00032 -0.00155 0.00298 -0.00496 0.00514 30 4YZ 0.00117 0.00110 -0.00532 0.00925 -0.01389 31 3 C 1S 0.05579 0.06704 -0.03457 -0.00659 0.03155 32 2S -0.06890 -0.10887 -0.09638 -0.05037 -0.07073 33 2PX 0.11262 0.19302 -0.01415 0.01598 0.09187 34 2PY -0.21810 0.14852 -0.29620 -0.13077 -0.03679 35 2PZ -0.00911 -0.02401 0.11122 -0.21471 0.29339 36 3S -2.11876 -1.59585 1.53660 -0.74757 -1.95229 37 3PX 0.75635 1.72113 -0.59148 -0.06727 0.74853 38 3PY -1.64262 0.53560 2.05194 -1.05890 -1.43147 39 3PZ 0.02539 -0.00044 -0.05753 0.11270 -0.16564 40 4XX -0.00569 0.00719 0.02315 -0.00619 0.00117 41 4YY -0.00001 -0.01437 -0.02323 -0.02775 -0.02951 42 4ZZ 0.00293 -0.00209 -0.00002 0.00774 0.00328 43 4XY -0.01224 -0.00714 0.04494 0.00392 -0.02285 44 4XZ 0.00018 -0.00096 0.00094 0.00006 0.00212 45 4YZ -0.00011 -0.00133 0.00598 -0.01021 0.01783 46 4 C 1S 0.04505 -0.07347 0.00848 -0.01691 -0.05411 47 2S -0.06424 0.08643 -0.13225 -0.10362 -0.08110 48 2PX -0.17695 0.09047 -0.12684 -0.04477 0.03003 49 2PY -0.18265 -0.27275 -0.24762 -0.14372 0.01573 50 2PZ 0.00580 -0.03472 0.05427 -0.26493 0.27687 51 3S -1.75558 2.27013 -0.96295 0.98817 2.21492 52 3PX -1.19957 1.63007 -0.40316 0.75461 1.31523 53 3PY -1.44582 -1.07377 -0.39990 2.21584 1.51412 54 3PZ -0.02512 0.00913 -0.02025 0.14697 -0.14970 55 4XX 0.00788 -0.00119 -0.01214 0.00120 0.00853 56 4YY -0.01175 0.01991 -0.01806 -0.01808 -0.04446 57 4ZZ 0.00212 -0.00192 0.00408 0.00414 0.01077 58 4XY 0.01216 -0.01134 -0.03141 -0.03137 -0.01897 59 4XZ 0.00015 0.00007 -0.00058 -0.00172 0.00476 60 4YZ -0.00012 -0.00058 0.00124 -0.01280 0.01039 61 5 H 1S 0.11965 0.08348 0.01623 -0.03368 0.09540 62 2S 0.27245 -0.97529 0.19533 -0.14136 -0.54439 63 6 H 1S 0.13899 -0.06504 0.04455 0.09035 0.05545 64 2S 0.06637 0.88357 -0.36256 -0.03178 0.30299 65 7 H 1S -0.04641 0.09831 0.06169 -0.04562 0.01640 66 2S -0.32389 -0.78502 0.16644 0.05213 -0.30427 67 8 H 1S -0.02036 -0.06354 -0.00221 0.05114 0.05069 68 2S -0.39142 0.70214 -0.10927 -0.01103 0.17516 69 9 C 1S 0.01442 0.06502 -0.00474 0.00346 0.02761 70 2S -0.01997 0.00157 0.01985 -0.09477 -0.19249 71 2PX 0.05916 -0.01346 -0.09877 -0.36585 -0.20938 72 2PY -0.04666 -0.08739 -0.03647 0.09292 -0.12678 73 2PZ 0.01230 -0.07496 0.07919 -0.18353 0.22283 74 3S -0.60195 -1.75390 -0.00782 1.08053 0.31558 75 3PX 0.31112 -0.36032 0.46082 -0.13035 -0.46824 76 3PY -0.13722 -1.87161 -0.17653 0.70403 0.15388 77 3PZ 0.04590 0.04760 -0.11778 0.24922 -0.31011 78 4XX 0.01509 -0.00505 -0.06128 -0.02030 -0.00979 79 4YY -0.00323 0.04084 0.03243 0.02815 -0.00728 80 4ZZ -0.00915 -0.02405 0.01612 -0.00689 -0.00047 81 4XY -0.02116 0.01368 0.01562 0.01769 0.02471 82 4XZ -0.00009 0.01669 -0.01381 0.03264 -0.03407 83 4YZ -0.00183 0.00004 -0.00169 0.01685 -0.00707 84 10 H 1S -0.03842 -0.15419 0.06779 -0.06610 0.17384 85 2S 0.03835 -0.02981 0.03906 0.03643 -0.02241 86 11 H 1S -0.05248 0.04539 -0.00316 0.23286 -0.00996 87 2S 0.17202 -0.50107 -0.04731 -0.01211 -0.17037 88 12 C 1S 0.00462 -0.05632 0.01702 0.00434 -0.01761 89 2S -0.00901 0.00263 -0.06266 0.00674 0.02036 90 2PX -0.08575 0.09981 0.40907 -0.17959 -0.21921 91 2PY -0.00564 0.10121 0.01005 -0.13954 -0.19133 92 2PZ -0.01788 -0.05250 0.10784 -0.21781 0.15792 93 3S -0.34816 1.46708 0.31900 -0.43053 0.09768 94 3PX -0.21621 0.18291 0.18480 -0.30531 -0.27643 95 3PY 0.13308 1.51658 -0.07827 -0.34858 0.41331 96 3PZ -0.05051 0.06373 -0.10355 0.27048 -0.27674 97 4XX 0.02325 -0.00703 -0.05106 -0.04587 -0.02282 98 4YY -0.01473 -0.02631 0.05278 0.01405 0.00544 99 4ZZ -0.00783 0.01955 -0.00604 0.01538 0.00741 100 4XY 0.00948 -0.00542 0.02223 0.00763 -0.01145 101 4XZ 0.00007 -0.01540 0.01080 -0.02476 0.02778 102 4YZ 0.00210 0.00676 -0.01375 0.02182 -0.03262 103 13 H 1S -0.03631 0.13929 -0.04199 0.11251 -0.11991 104 2S 0.00350 0.03798 0.05835 -0.03710 -0.03864 105 14 H 1S -0.06056 -0.04150 0.15522 -0.09762 0.16045 106 2S 0.17772 0.34879 -0.18217 -0.09635 0.07824 41 42 43 44 45 V V V V V Eigenvalues -- 0.53339 0.57956 0.60209 0.60706 0.61585 1 1 C 1S 0.01166 0.05882 -0.03272 0.00015 0.00458 2 2S -0.19054 0.16226 0.02267 0.14237 -0.29884 3 2PX -0.32324 -0.20541 0.10210 -0.01459 0.05641 4 2PY 0.12945 0.00142 -0.05283 -0.02493 0.04071 5 2PZ -0.12556 -0.03235 0.23770 -0.36194 -0.20176 6 3S 0.97988 -1.08604 0.10880 -0.10639 0.36400 7 3PX 0.00727 1.85281 -0.19158 -0.02283 -0.19318 8 3PY -0.56854 1.23737 -0.28595 -0.07543 0.13553 9 3PZ 0.09179 0.04411 -0.14268 0.40150 0.20660 10 4XX -0.03908 0.07905 -0.00703 0.00719 -0.00384 11 4YY 0.05203 0.04163 -0.04030 0.02557 -0.05418 12 4ZZ -0.02122 -0.04600 0.02149 -0.00522 0.00923 13 4XY -0.00125 -0.00202 0.00754 -0.01042 0.03296 14 4XZ 0.00260 0.00109 0.00627 0.01577 0.00265 15 4YZ 0.00602 0.00050 -0.01758 0.04111 0.01970 16 2 C 1S 0.00410 -0.05249 0.03324 0.00238 -0.01437 17 2S -0.18302 0.01691 -0.15985 0.15453 -0.26020 18 2PX 0.03561 -0.36137 0.06709 0.03975 -0.15720 19 2PY 0.15289 0.11813 0.07111 -0.05188 0.09887 20 2PZ -0.13430 -0.02067 0.28613 0.33384 0.05894 21 3S -0.48298 0.63041 -0.03152 -0.09093 0.21420 22 3PX -0.15492 1.45337 -0.04038 -0.10530 0.13266 23 3PY 0.43959 -1.74886 0.33732 -0.00268 0.00832 24 3PZ 0.10437 0.02646 -0.18812 -0.37929 -0.11482 25 4XX -0.07014 -0.02453 -0.00229 0.02075 -0.04039 26 4YY 0.01546 -0.03820 0.02028 0.02024 -0.04645 27 4ZZ 0.00759 0.03795 -0.01481 -0.00925 0.02525 28 4XY 0.05002 0.00099 -0.00245 0.01547 -0.05372 29 4XZ -0.00183 0.00023 -0.01018 0.00539 0.00425 30 4YZ 0.00445 -0.00128 -0.02484 -0.04435 -0.00920 31 3 C 1S -0.02579 0.00789 -0.03513 0.01205 -0.02620 32 2S -0.16861 -0.14857 0.01411 0.10497 -0.11559 33 2PX 0.05852 -0.03724 -0.21162 0.02828 -0.10692 34 2PY -0.03397 -0.42554 0.01175 0.04628 -0.12577 35 2PZ -0.09351 0.01492 0.30704 0.60213 0.12033 36 3S 0.67761 -1.72242 0.11384 -0.04414 -0.15002 37 3PX -0.21482 0.53336 0.24819 -0.02351 0.15925 38 3PY 0.52250 -0.49216 0.21021 -0.19202 0.58824 39 3PZ 0.04694 -0.00240 -0.46884 -0.62460 -0.07765 40 4XX 0.00940 -0.05315 -0.05258 0.04020 -0.08381 41 4YY -0.07455 -0.02592 -0.04620 0.01960 -0.02948 42 4ZZ 0.01400 0.02562 0.03780 -0.01979 0.04443 43 4XY -0.04009 0.00515 -0.02184 -0.00161 0.00629 44 4XZ 0.00524 -0.00108 -0.02190 -0.02726 -0.00310 45 4YZ -0.00247 0.00094 0.02125 0.02283 0.00442 46 4 C 1S -0.00722 -0.00328 0.01866 0.01054 -0.04050 47 2S -0.11198 0.28034 -0.02744 0.07429 -0.04446 48 2PX -0.02858 0.10552 -0.13815 -0.01216 0.13989 49 2PY 0.19854 0.35713 -0.05682 0.03330 -0.18142 50 2PZ -0.11457 -0.01895 0.17081 -0.59030 -0.22754 51 3S -0.54161 1.60978 -0.28695 -0.13648 -0.05953 52 3PX -0.47916 0.77413 0.10984 -0.07343 -0.04373 53 3PY -0.88474 0.83763 0.08189 -0.12857 0.19870 54 3PZ 0.08833 0.01118 -0.32914 0.62466 0.28292 55 4XX 0.02969 0.04860 0.01070 0.02801 -0.07407 56 4YY -0.08705 0.07267 0.02359 0.01407 -0.05037 57 4ZZ 0.01026 -0.03187 -0.01035 -0.01547 0.05220 58 4XY 0.00584 -0.02758 -0.01218 -0.00365 0.02260 59 4XZ 0.00121 -0.00149 0.02310 -0.03480 -0.01918 60 4YZ -0.01123 0.00262 0.01037 -0.01402 -0.00960 61 5 H 1S 0.21618 0.25208 -0.15508 0.08947 -0.21290 62 2S -0.04613 -0.18586 0.24424 0.02108 -0.08526 63 6 H 1S 0.09150 -0.20068 0.04706 0.11151 -0.30850 64 2S -0.26795 0.15435 -0.25423 0.03617 0.03439 65 7 H 1S 0.09158 -0.21177 -0.11375 0.15712 -0.41151 66 2S -0.08822 -0.04360 0.03137 -0.08424 0.21757 67 8 H 1S 0.11544 0.19889 -0.05273 0.12390 -0.37229 68 2S -0.25548 0.10098 0.00709 -0.07663 0.21847 69 9 C 1S -0.00204 -0.00838 -0.01093 0.00071 0.01448 70 2S -0.11451 0.15346 0.13849 0.07139 -0.14555 71 2PX 0.14043 0.04660 0.33679 -0.05005 0.24820 72 2PY -0.51002 0.35283 0.18942 0.05849 -0.29764 73 2PZ 0.04859 -0.08231 -0.24664 0.03784 0.15984 74 3S -0.17398 -0.14662 -0.15792 -0.17962 0.49651 75 3PX 0.01959 -0.63762 -0.81830 0.14052 -0.21510 76 3PY 0.48693 -0.30872 -0.32093 0.00788 0.22448 77 3PZ 0.01415 0.08600 0.51638 -0.10702 -0.24833 78 4XX -0.01190 0.00255 0.01273 -0.00341 0.05047 79 4YY -0.03538 -0.00690 0.02296 0.00239 0.01554 80 4ZZ 0.01711 0.00662 -0.02152 0.00754 -0.03438 81 4XY 0.03640 0.01918 0.00639 0.01031 -0.03542 82 4XZ 0.01343 -0.00213 0.05498 0.00556 -0.01208 83 4YZ 0.01326 -0.00451 0.01101 0.00004 -0.00482 84 10 H 1S 0.02101 0.00035 -0.28930 0.00436 -0.03647 85 2S -0.11263 -0.13020 -0.11811 -0.01533 0.02899 86 11 H 1S 0.12556 -0.01208 0.10175 0.12028 -0.06810 87 2S 0.03553 -0.14303 -0.14996 0.02852 -0.02796 88 12 C 1S 0.02163 0.00177 0.01734 0.00152 -0.00172 89 2S -0.24292 -0.07784 -0.20694 0.08219 -0.04038 90 2PX -0.00681 0.00779 0.00251 0.07400 -0.41784 91 2PY -0.42010 -0.11581 -0.43023 0.07453 -0.00951 92 2PZ -0.15188 -0.00601 -0.31058 -0.02201 0.01318 93 3S 0.29685 0.44004 0.53355 -0.23980 0.51454 94 3PX 0.13927 -0.41942 -0.29145 -0.15358 0.80424 95 3PY 0.40394 0.36760 0.82726 -0.06114 0.05618 96 3PZ 0.15590 -0.01165 0.58175 0.08015 -0.09465 97 4XX -0.02543 0.01121 0.01766 -0.00816 0.06186 98 4YY -0.00777 0.00765 -0.02617 0.01157 0.00355 99 4ZZ 0.00106 -0.01171 0.00800 0.00536 -0.03525 100 4XY -0.03541 0.02801 0.00249 -0.00683 0.01145 101 4XZ -0.00864 0.00033 -0.04543 0.00488 0.01775 102 4YZ -0.00264 -0.00115 0.02260 -0.00677 -0.01039 103 13 H 1S 0.11220 -0.01026 0.25947 -0.01413 -0.17960 104 2S -0.01496 0.11653 0.14006 -0.01485 -0.05798 105 14 H 1S 0.11486 0.00321 -0.06398 0.12817 -0.00572 106 2S -0.02588 0.11358 0.15012 -0.00352 -0.05758 46 47 48 49 50 V V V V V Eigenvalues -- 0.63970 0.64780 0.67313 0.67455 0.70052 1 1 C 1S -0.03015 -0.03993 -0.01615 -0.02529 -0.01498 2 2S -0.17298 -0.37599 0.10557 0.26340 -0.04168 3 2PX -0.40947 -0.26013 0.02640 -0.09569 -0.13161 4 2PY -0.11746 -0.10187 -0.09379 -0.18341 -0.02134 5 2PZ 0.31246 -0.31111 0.26255 -0.26334 0.54973 6 3S 1.84963 0.08264 -0.62781 0.57289 -0.10471 7 3PX 0.03564 0.50701 -0.43917 -1.01161 0.13111 8 3PY -0.86933 0.62200 0.32195 -0.66860 -0.00526 9 3PZ -0.32478 0.37468 -0.45502 0.31312 -1.04867 10 4XX -0.04337 -0.10152 -0.01508 0.00448 -0.03079 11 4YY -0.02365 -0.10709 -0.02636 0.01089 -0.02271 12 4ZZ 0.01141 0.05259 0.02135 0.00897 0.01676 13 4XY -0.02103 -0.01710 -0.00958 -0.02245 -0.01903 14 4XZ 0.01699 -0.01440 0.01237 -0.01701 0.01340 15 4YZ -0.00950 0.00862 0.01092 0.00666 -0.00276 16 2 C 1S -0.01696 -0.03939 0.01519 0.03677 -0.01168 17 2S -0.25238 -0.42487 -0.12625 -0.11574 -0.05800 18 2PX -0.01496 0.33640 0.09900 -0.05820 0.11191 19 2PY -0.00992 -0.28099 0.05670 0.25301 -0.04486 20 2PZ 0.38262 -0.15262 0.27366 -0.28903 -0.58345 21 3S -0.81585 1.39583 0.59850 -0.61149 -0.19881 22 3PX 0.21759 0.17385 -0.58057 -0.81759 -0.18046 23 3PY 0.85975 -0.35367 -0.09867 0.79512 0.13427 24 3PZ -0.39275 0.14019 -0.46573 0.34989 1.08533 25 4XX -0.07351 -0.08499 0.00300 0.00218 -0.02044 26 4YY -0.07095 -0.09665 0.02576 0.04741 -0.03206 27 4ZZ 0.03853 0.04000 -0.01922 -0.02557 0.01363 28 4XY -0.00249 0.02803 0.00485 -0.02067 0.01792 29 4XZ -0.02238 0.01219 -0.00997 0.01945 0.01438 30 4YZ -0.00752 0.00036 0.01438 0.00258 -0.00142 31 3 C 1S -0.01143 0.04385 -0.00555 -0.04727 0.00576 32 2S -0.29616 -0.32880 -0.03049 -0.04026 0.05839 33 2PX 0.23345 0.13526 -0.12590 -0.08473 0.09785 34 2PY 0.00792 -0.14136 0.10635 0.30620 -0.12564 35 2PZ -0.08166 0.12574 -0.52608 0.21452 0.33791 36 3S 1.47915 -0.45890 -0.57806 0.55982 -0.07527 37 3PX -1.10940 0.30069 0.77849 0.04513 -0.25624 38 3PY 0.47636 -0.75260 0.19732 1.06073 0.41077 39 3PZ 0.06034 -0.14185 0.90043 -0.30643 -0.57325 40 4XX -0.02208 -0.03087 -0.03294 -0.05147 0.02645 41 4YY 0.00877 0.03954 -0.04726 -0.08512 0.01737 42 4ZZ -0.00671 -0.02110 0.02632 0.04945 -0.00968 43 4XY 0.01152 -0.02484 -0.01927 0.00028 -0.01099 44 4XZ -0.01700 0.00311 0.02256 0.00969 0.01959 45 4YZ 0.01201 -0.00650 0.00878 -0.00922 -0.00102 46 4 C 1S 0.04907 0.02682 0.01239 0.04478 0.00881 47 2S -0.10533 -0.35662 0.03318 0.13787 0.05335 48 2PX 0.01611 -0.28990 -0.16980 -0.02702 -0.13687 49 2PY -0.09992 0.01078 -0.07672 -0.23549 -0.10994 50 2PZ -0.13549 0.10662 -0.53703 0.24353 -0.32276 51 3S -1.17220 1.24984 0.67986 -0.67523 -0.21265 52 3PX -1.27542 0.77089 0.66362 -0.70300 0.27415 53 3PY -0.71778 0.06302 -0.36548 -1.16480 0.24409 54 3PZ 0.16344 -0.14155 0.92578 -0.32028 0.54001 55 4XX 0.00763 -0.00504 0.04048 0.06729 0.03239 56 4YY 0.02291 0.05494 0.05485 0.06126 0.01132 57 4ZZ -0.02154 -0.03311 -0.03229 -0.04513 -0.01223 58 4XY 0.04057 0.01757 -0.00910 0.01014 0.00836 59 4XZ 0.01340 -0.01385 -0.02160 -0.00879 0.01785 60 4YZ 0.00873 -0.00460 0.01441 -0.01000 -0.00209 61 5 H 1S -0.06373 -0.28782 -0.06844 0.01721 -0.02802 62 2S 0.17299 -0.12398 -0.05540 0.14803 0.01994 63 6 H 1S -0.22118 -0.21778 0.07170 0.06337 -0.02165 64 2S -0.21281 -0.08694 0.03393 -0.05627 0.00023 65 7 H 1S -0.14874 0.04399 -0.01618 -0.21465 0.05392 66 2S 0.41887 -0.14953 -0.27031 0.10400 0.12484 67 8 H 1S 0.18295 -0.00205 0.07446 0.29509 0.07949 68 2S -0.40436 0.19156 0.18773 -0.30485 0.07848 69 9 C 1S -0.00236 -0.01059 0.01041 0.01690 0.00839 70 2S -0.11122 0.11628 0.13286 -0.05890 -0.01436 71 2PX -0.48235 0.00317 0.14217 -0.26938 0.20509 72 2PY 0.00011 0.28273 0.28812 0.26399 0.05801 73 2PZ -0.10419 0.08088 0.22387 0.08581 -0.16838 74 3S 0.46775 -0.62783 -0.66957 -0.04094 0.37470 75 3PX 1.78318 -0.65517 -0.56758 1.35131 -0.27073 76 3PY 0.31921 -0.77134 -1.20341 -1.10230 0.02776 77 3PZ 0.14684 -0.16480 -0.54194 -0.21230 0.43021 78 4XX -0.00071 -0.00460 0.00783 0.00065 0.04171 79 4YY -0.01695 -0.01510 0.01442 0.00501 0.01596 80 4ZZ 0.00770 0.00107 -0.01287 -0.00728 -0.03301 81 4XY -0.01583 0.01170 0.01089 -0.01079 0.02159 82 4XZ 0.02772 -0.01988 -0.04199 -0.03285 0.00378 83 4YZ 0.01735 -0.01884 -0.02212 -0.00650 0.02447 84 10 H 1S 0.01338 -0.05191 0.04377 0.16362 -0.05495 85 2S 0.24433 -0.14299 -0.12400 0.21428 -0.19807 86 11 H 1S 0.16985 -0.20346 -0.08668 -0.00390 0.21115 87 2S 0.40958 -0.28081 -0.44405 0.00396 -0.01832 88 12 C 1S -0.00634 -0.00618 -0.00767 -0.01067 0.00693 89 2S 0.16497 -0.05396 -0.14083 0.07148 0.00721 90 2PX -0.13877 0.33436 -0.00188 -0.34316 -0.21598 91 2PY 0.18680 -0.08122 -0.33497 -0.32254 0.16024 92 2PZ -0.18786 0.05767 0.23763 0.03529 0.16640 93 3S -1.07048 0.09398 0.68429 -0.23665 0.26864 94 3PX 0.99801 -0.91032 -0.05862 1.48368 0.46432 95 3PY -1.10106 0.35290 1.32627 0.88476 -0.19634 96 3PZ 0.35448 -0.09229 -0.56818 -0.10391 -0.43822 97 4XX -0.02692 0.00448 -0.00499 -0.03142 0.02455 98 4YY -0.00018 -0.02088 -0.01841 -0.00513 0.03612 99 4ZZ 0.01064 0.00316 0.01076 0.02813 -0.03498 100 4XY -0.00432 -0.00540 -0.00610 -0.00481 -0.02857 101 4XZ -0.01788 0.01402 0.03171 0.02716 -0.00539 102 4YZ 0.03284 -0.01400 -0.03349 -0.02753 -0.02632 103 13 H 1S -0.04070 -0.05031 -0.02686 -0.10161 -0.08530 104 2S -0.19226 0.09067 0.09374 -0.08132 -0.23350 105 14 H 1S -0.25382 0.04253 0.12422 0.08333 0.20259 106 2S -0.39900 0.18524 0.43664 0.07472 -0.08023 51 52 53 54 55 V V V V V Eigenvalues -- 0.72668 0.76121 0.82827 0.83968 0.84571 1 1 C 1S 0.00104 -0.02964 -0.00449 0.02232 0.02580 2 2S -0.02391 0.02598 0.14125 -0.16417 0.08100 3 2PX -0.03031 -0.22780 -0.04952 0.25303 0.17886 4 2PY 0.08975 -0.09681 -0.10715 -0.27505 -0.63733 5 2PZ -0.27127 -0.15456 0.00236 0.03455 -0.00698 6 3S -0.77181 0.01955 -0.40985 -0.57548 -1.53316 7 3PX -0.00501 0.49100 -0.10454 -1.30101 -1.07040 8 3PY 0.07557 -0.20777 0.62582 1.35945 2.37810 9 3PZ 0.66511 0.41287 -0.00503 -0.07088 -0.00206 10 4XX -0.01571 -0.05959 0.01867 -0.06132 -0.03950 11 4YY -0.00563 -0.00703 -0.04467 0.03275 0.03830 12 4ZZ 0.00366 0.02854 0.01841 -0.01234 -0.02205 13 4XY -0.02952 -0.02537 0.00885 0.02729 -0.07157 14 4XZ -0.00281 -0.00397 0.00108 0.00316 -0.00311 15 4YZ 0.00129 0.00205 -0.00106 -0.01271 -0.00694 16 2 C 1S 0.01253 -0.03427 0.00775 -0.02657 -0.02663 17 2S -0.09490 0.10011 -0.09334 -0.18774 0.15904 18 2PX 0.07835 0.15679 -0.01651 0.35975 0.36526 19 2PY 0.16776 -0.24538 -0.02639 0.46330 0.16277 20 2PZ 0.27594 0.15584 0.00187 -0.00124 0.03398 21 3S -0.89813 -0.22392 0.00216 1.71258 0.60041 22 3PX -0.39428 -0.31257 -0.33326 -1.87935 -1.62559 23 3PY 0.33967 0.05155 -0.12057 -1.72743 -0.79407 24 3PZ -0.64803 -0.40090 0.01915 -0.00476 -0.06564 25 4XX 0.00456 -0.04381 0.00203 -0.02557 0.05274 26 4YY -0.01328 -0.03245 0.02103 0.01023 -0.04939 27 4ZZ -0.00837 0.03391 -0.02122 0.01512 0.02317 28 4XY 0.02425 0.04576 0.05998 -0.06026 -0.01763 29 4XZ -0.00223 -0.00354 -0.00390 -0.00028 -0.00847 30 4YZ 0.00064 0.00323 -0.00019 -0.00912 -0.00803 31 3 C 1S -0.02057 0.03660 0.02076 0.00736 0.00195 32 2S 0.04195 0.24823 -0.20689 -0.40093 0.28566 33 2PX 0.33613 -0.33465 -0.49303 -0.51055 0.25001 34 2PY 0.03373 -0.49904 -0.15101 0.16886 -0.17176 35 2PZ -0.14588 -0.15664 0.00702 0.04688 -0.07353 36 3S 0.47859 -0.83175 0.04543 -0.14444 -0.75842 37 3PX -1.12741 0.99813 1.18517 1.96696 -0.09920 38 3PY 0.86065 0.95588 0.92340 -0.43992 0.28245 39 3PZ 0.52579 0.39931 -0.07618 0.01583 -0.02705 40 4XX 0.03667 0.07067 0.10384 -0.01656 -0.05492 41 4YY -0.01722 0.04612 -0.06412 -0.06978 0.08075 42 4ZZ -0.00045 -0.02933 -0.04840 -0.00810 0.02573 43 4XY 0.00411 -0.04854 -0.01799 0.05413 0.02874 44 4XZ -0.00143 0.00804 -0.00331 -0.00503 0.00058 45 4YZ 0.00386 0.00532 -0.00167 0.00575 0.01433 46 4 C 1S -0.00412 0.02571 -0.01798 -0.00245 0.00669 47 2S 0.02749 0.19120 0.34345 -0.22374 0.30152 48 2PX -0.37708 0.25597 -0.59403 0.19511 -0.35175 49 2PY 0.07558 -0.51575 0.20376 0.13799 -0.12464 50 2PZ 0.18705 0.16510 0.02827 -0.06420 0.05483 51 3S 0.02533 -0.72899 0.04710 0.81870 0.35462 52 3PX 1.16343 -0.85765 1.35120 -0.00386 1.58057 53 3PY 0.23466 1.13967 -0.89140 -0.55839 0.27040 54 3PZ -0.62799 -0.42470 -0.00680 -0.03540 0.03771 55 4XX 0.04271 0.07130 -0.09023 0.04582 0.09240 56 4YY 0.00242 -0.00111 0.08776 -0.06141 0.01739 57 4ZZ -0.01379 -0.01802 0.04982 -0.01883 -0.01660 58 4XY -0.01334 0.02258 0.07132 -0.00652 0.05492 59 4XZ -0.00249 0.00381 0.00149 0.00332 0.00722 60 4YZ -0.00037 -0.01042 -0.00303 0.02554 -0.00171 61 5 H 1S 0.11284 -0.10705 -0.04498 0.19720 0.36984 62 2S -0.01759 0.14117 -0.14679 -1.06419 -1.67631 63 6 H 1S 0.13355 -0.09155 0.14193 -0.31385 -0.26304 64 2S 0.00173 0.03605 -0.13277 1.48771 1.10063 65 7 H 1S -0.00315 0.34994 0.46202 0.25934 -0.21939 66 2S 0.56106 -0.63786 -1.16892 -1.34619 0.58150 67 8 H 1S 0.05822 0.32935 -0.53674 0.15098 -0.05880 68 2S 0.48415 -0.72972 1.53757 -0.37487 0.76074 69 9 C 1S -0.00465 0.02366 -0.00174 -0.01102 0.00991 70 2S -0.18887 0.04114 0.13584 0.00489 0.04928 71 2PX 0.32278 0.15559 -0.26120 -0.02117 0.11668 72 2PY 0.17219 -0.16058 -0.00542 -0.05674 -0.09639 73 2PZ -0.39587 -0.09176 0.06447 -0.51043 0.18988 74 3S 0.95367 0.60199 -0.68935 -0.50401 -0.34134 75 3PX -0.70034 0.05607 0.91357 -0.02973 -0.49219 76 3PY -0.30580 0.79938 -0.50440 0.02498 0.15933 77 3PZ 1.05597 0.30706 -0.20359 1.04556 -0.63066 78 4XX 0.07239 -0.01622 0.01156 -0.00266 0.00391 79 4YY -0.01597 0.06271 -0.03319 -0.03441 0.00030 80 4ZZ -0.06479 0.00423 0.02943 0.01549 0.01096 81 4XY 0.05549 -0.01962 -0.06037 -0.00582 -0.01800 82 4XZ -0.00591 0.00462 0.00669 -0.04471 0.00099 83 4YZ -0.00707 0.01644 0.00764 -0.04781 0.01177 84 10 H 1S 0.00455 0.14749 -0.02615 0.22287 0.02597 85 2S -0.63279 0.13156 0.35821 -0.84733 0.38455 86 11 H 1S -0.00661 0.20032 0.00494 -0.30371 0.09582 87 2S -0.03057 0.27085 0.15505 0.80202 -0.31757 88 12 C 1S -0.00225 0.01832 0.00491 -0.00843 0.01207 89 2S -0.16710 0.06483 -0.08441 -0.05754 0.00617 90 2PX -0.35684 -0.23760 -0.25962 0.07816 0.05148 91 2PY 0.28788 -0.04203 0.04419 0.06192 0.07276 92 2PZ 0.33478 0.12800 -0.14172 0.08726 -0.47937 93 3S 0.74343 0.51310 0.63135 0.58799 0.29191 94 3PX 1.01577 0.43653 1.14564 -0.25103 -0.25645 95 3PY -0.79618 0.73981 0.18306 0.11411 -0.12870 96 3PZ -0.92121 -0.32741 0.33094 -0.41931 1.03468 97 4XX 0.02157 0.00951 -0.01403 -0.01335 0.00996 98 4YY 0.04093 0.03354 0.05584 0.03379 0.01880 99 4ZZ -0.07158 0.00900 -0.03158 -0.02813 -0.00274 100 4XY -0.08304 0.05228 -0.01158 -0.00753 0.01040 101 4XZ -0.00644 -0.00750 0.00402 0.00647 0.02621 102 4YZ 0.01426 -0.00865 0.00105 0.00440 -0.05247 103 13 H 1S -0.03538 0.18656 -0.05251 -0.08206 -0.17085 104 2S -0.68028 0.06445 0.04199 -0.23098 0.81475 105 14 H 1S -0.05607 0.16820 0.01919 -0.07062 0.29605 106 2S -0.20741 0.29933 -0.37041 0.15880 -0.74924 56 57 58 59 60 V V V V V Eigenvalues -- 0.87175 0.88114 0.90309 0.91544 0.93579 1 1 C 1S 0.00926 0.01136 0.00177 -0.00904 -0.00701 2 2S -0.21799 -0.17834 -0.33036 0.63752 -0.22463 3 2PX 0.11540 0.11087 0.08581 -0.21855 -0.23606 4 2PY -0.24881 -0.42092 0.12918 0.41120 -0.21616 5 2PZ -0.01629 0.01534 0.03124 -0.01623 -0.01485 6 3S 0.23735 0.76839 1.18859 -1.24594 -0.18086 7 3PX -0.70578 -0.43491 -0.93794 0.38968 2.22247 8 3PY 0.88433 0.94767 -0.42213 -0.83888 1.28384 9 3PZ 0.04223 -0.02825 -0.13455 0.12050 0.18853 10 4XX -0.02777 -0.01484 -0.00723 0.08608 -0.02137 11 4YY -0.00213 0.02472 -0.02662 -0.03100 -0.04991 12 4ZZ -0.01226 -0.03203 0.00241 0.04110 0.00132 13 4XY 0.00429 -0.04990 0.03773 0.05503 -0.04215 14 4XZ 0.00288 0.00219 -0.00673 0.00614 0.00705 15 4YZ 0.02917 -0.00344 -0.01865 0.00522 0.00853 16 2 C 1S -0.00983 0.00832 -0.00187 -0.01308 0.01736 17 2S 0.17672 -0.08632 0.46840 0.60559 0.08686 18 2PX 0.23106 -0.17671 0.14797 0.40315 -0.21612 19 2PY 0.26522 -0.29779 -0.05213 0.34703 0.22163 20 2PZ -0.02852 -0.01768 0.00580 0.01825 0.03025 21 3S -0.15767 0.46013 -1.65962 -0.92711 -0.03775 22 3PX -1.07423 0.49096 -1.04470 -0.74389 1.53745 23 3PY -0.74496 0.64158 0.58862 -0.85574 -1.67958 24 3PZ 0.06859 0.03178 0.01752 -0.11687 -0.16613 25 4XX 0.00991 0.02501 0.03341 0.03910 -0.00650 26 4YY 0.00812 -0.01007 0.00912 0.00589 0.07385 27 4ZZ 0.01554 -0.02220 0.00693 0.04873 -0.02808 28 4XY -0.01761 0.04851 0.02403 -0.09437 0.01444 29 4XZ 0.00776 0.00783 -0.00355 0.00622 0.00743 30 4YZ 0.02615 0.00516 -0.01365 -0.00245 -0.00726 31 3 C 1S -0.00057 -0.00956 0.02289 0.01445 -0.00538 32 2S 0.25660 0.27277 0.68951 0.24455 0.10122 33 2PX -0.10712 0.20235 0.13427 0.06859 0.00456 34 2PY -0.13117 -0.13859 -0.38962 -0.07863 0.23808 35 2PZ 0.04808 0.06632 -0.02020 -0.00544 -0.04415 36 3S -0.87471 -0.54542 -1.56146 -0.78139 -1.38332 37 3PX 0.53802 -0.49912 0.04651 0.43397 0.09153 38 3PY 0.66510 0.12338 2.41236 -0.13858 -1.41697 39 3PZ -0.02874 0.04274 -0.06806 0.19865 0.26643 40 4XX 0.01121 -0.03016 0.06173 -0.03091 0.03273 41 4YY 0.01651 0.04246 0.07203 0.05817 -0.05719 42 4ZZ 0.00298 0.02691 -0.01146 0.00497 0.01170 43 4XY 0.00806 -0.02943 -0.05140 0.01221 0.01771 44 4XZ -0.00339 -0.00641 -0.00603 0.01909 0.04010 45 4YZ -0.03443 -0.01291 0.01263 0.01415 0.03677 46 4 C 1S 0.00516 -0.00880 -0.01955 0.01341 0.01458 47 2S -0.38088 0.14839 -0.67052 0.37843 -0.24740 48 2PX 0.02003 -0.17094 0.21076 -0.16748 0.05115 49 2PY 0.23378 -0.03106 0.34988 -0.05608 -0.19816 50 2PZ 0.02960 -0.06296 -0.05379 0.00227 0.03842 51 3S 1.17322 -0.11826 1.82543 -1.08162 1.73202 52 3PX 0.06266 0.33457 -0.62610 -0.15694 0.32443 53 3PY -0.95223 -0.39201 -2.30886 0.27347 1.91510 54 3PZ 0.00739 -0.04420 0.16129 -0.20568 -0.28669 55 4XX -0.01058 -0.01341 -0.09131 -0.01166 -0.00879 56 4YY -0.02245 0.01375 -0.02371 0.05264 0.04801 57 4ZZ -0.01272 0.02187 0.00653 0.01198 -0.04051 58 4XY -0.00516 0.04924 -0.04067 0.02055 0.04184 59 4XZ -0.00807 -0.00765 -0.00303 0.00893 0.01811 60 4YZ -0.04297 0.02167 0.03872 -0.01631 -0.03344 61 5 H 1S 0.16102 0.19802 -0.06842 -0.39699 0.02629 62 2S -0.77347 -1.00384 -0.00802 1.24482 -0.35320 63 6 H 1S -0.18608 0.12573 -0.00188 -0.47549 0.19005 64 2S 0.90916 -0.74809 0.31806 1.38538 0.06828 65 7 H 1S 0.06290 -0.25030 0.01875 -0.15360 0.00812 66 2S -0.12077 0.67526 0.43856 0.10098 -0.05083 67 8 H 1S 0.00355 -0.25057 -0.01659 -0.17540 0.10780 68 2S -0.12420 0.53231 -0.38001 0.32584 -0.31747 69 9 C 1S -0.01050 0.00218 -0.02033 0.00431 -0.02803 70 2S 0.06641 0.22800 0.06743 0.08815 0.85152 71 2PX -0.08893 -0.22177 -0.24065 -0.20560 -0.22572 72 2PY 0.17098 -0.26280 0.25387 -0.25004 -0.31592 73 2PZ 0.53350 -0.42709 -0.15527 -0.19134 0.00086 74 3S -0.64788 -0.88959 -0.89332 -0.18253 -1.21541 75 3PX 0.44459 0.60572 1.25832 0.25179 -0.14408 76 3PY -0.73673 0.33948 -2.13827 0.64714 1.06014 77 3PZ -0.75779 1.00501 0.09967 0.67055 0.35526 78 4XX 0.01958 -0.01094 0.03008 -0.00657 0.10229 79 4YY -0.02580 -0.01386 -0.05430 0.03199 0.09181 80 4ZZ -0.00781 0.05840 -0.00193 -0.00571 -0.08377 81 4XY 0.02054 -0.06396 0.01888 -0.01613 -0.03605 82 4XZ 0.09781 -0.03303 -0.03877 -0.00006 0.02488 83 4YZ 0.07643 -0.04794 -0.06912 0.01092 0.01795 84 10 H 1S -0.45722 0.23177 0.00715 -0.09496 -0.70031 85 2S 0.87604 -0.47541 -0.39258 -0.00208 1.04010 86 11 H 1S 0.37688 -0.26669 -0.41924 -0.07135 -0.37735 87 2S -0.81356 1.21644 0.16929 0.66287 1.02276 88 12 C 1S 0.00282 0.00781 0.01233 0.00574 0.00398 89 2S -0.10650 0.15346 -0.18465 0.03502 -0.19373 90 2PX -0.11996 0.06162 -0.34711 0.13880 -0.00101 91 2PY -0.06170 -0.32533 -0.10849 -0.24778 0.12924 92 2PZ 0.50176 0.49240 -0.27319 0.20774 0.04810 93 3S 0.64808 -0.63262 1.01561 -0.15452 0.34081 94 3PX 0.65987 -0.05865 2.04253 -0.27501 -0.49088 95 3PY 0.33921 0.73609 1.29166 0.47010 -0.34581 96 3PZ -0.69432 -1.08211 0.56568 -0.68378 -0.44029 97 4XX 0.00226 0.01542 -0.00032 0.00240 0.02390 98 4YY 0.00923 -0.05591 0.01913 0.01248 -0.00530 99 4ZZ -0.00821 0.07037 -0.01154 0.00091 -0.01938 100 4XY 0.01343 0.04626 0.02849 0.02114 -0.04007 101 4XZ -0.06438 -0.02836 0.01942 -0.01022 -0.00443 102 4YZ 0.09771 0.05600 -0.04113 -0.01115 -0.07924 103 13 H 1S 0.37034 0.35075 0.00296 -0.04947 -0.08458 104 2S -0.86617 -0.63940 0.41051 -0.10987 -0.21648 105 14 H 1S -0.39836 -0.22559 0.27973 -0.05098 0.33088 106 2S 0.66669 1.21661 -0.40357 0.58442 -0.35534 61 62 63 64 65 V V V V V Eigenvalues -- 0.93922 0.94555 0.95929 1.09870 1.10428 1 1 C 1S 0.01372 -0.00232 -0.02938 0.02639 0.00871 2 2S 0.03904 0.14040 -0.63051 0.83281 0.23665 3 2PX 0.10991 -0.22616 -0.42590 -0.15888 -0.11686 4 2PY 0.07347 0.06560 -0.26488 -0.23396 0.14144 5 2PZ -0.00215 0.06907 -0.01042 -0.00215 0.00104 6 3S -0.58694 -1.89766 1.33941 -3.49180 -2.33050 7 3PX -0.68725 1.69566 2.57323 1.90217 -0.47867 8 3PY -0.47995 0.54123 1.45792 1.26211 -0.82660 9 3PZ 0.06214 -0.45599 0.04798 0.05118 -0.00621 10 4XX -0.02095 -0.01704 -0.00834 0.04842 0.01073 11 4YY 0.05847 -0.00248 -0.13269 0.09286 0.03169 12 4ZZ -0.02440 0.01541 0.03415 -0.03457 0.01027 13 4XY -0.02076 -0.05346 -0.03276 -0.09633 -0.12676 14 4XZ 0.00606 -0.02036 0.00104 0.00818 -0.00300 15 4YZ 0.00284 -0.02248 -0.00386 0.00327 -0.00360 16 2 C 1S 0.00278 0.00870 0.02817 0.01980 0.01701 17 2S -0.05777 0.20297 0.64131 0.60696 0.47222 18 2PX 0.08359 0.07255 -0.31646 0.21293 -0.08468 19 2PY -0.16507 0.22276 0.36287 -0.07086 -0.31438 20 2PZ -0.00181 -0.08326 0.00301 0.00294 0.00033 21 3S -0.86857 -1.44460 -1.08234 -3.59114 -1.19544 22 3PX -1.08945 0.03710 2.07716 -0.96260 -1.12171 23 3PY 1.28248 -0.60420 -2.23076 0.49921 2.27622 24 3PZ -0.07928 0.48126 -0.02223 -0.04159 -0.02449 25 4XX 0.00360 0.00430 0.01254 0.11365 0.05205 26 4YY -0.03323 0.02598 0.12875 -0.01168 0.04395 27 4ZZ -0.01096 0.00163 -0.02911 -0.00613 -0.04691 28 4XY 0.05134 0.03615 -0.00137 0.12487 0.01885 29 4XZ 0.00330 -0.01275 -0.00050 0.00510 0.00643 30 4YZ -0.00398 0.01883 -0.00666 -0.00056 -0.00428 31 3 C 1S 0.01465 -0.00200 0.00921 -0.02483 -0.01118 32 2S -0.03038 0.08025 0.51035 -0.97917 -0.15593 33 2PX 0.01011 0.05089 -0.10969 0.18155 -0.50571 34 2PY -0.16099 -0.05643 0.21411 -0.20630 -0.03626 35 2PZ -0.01703 0.12824 -0.02179 0.01275 -0.00474 36 3S 1.01111 -0.15580 -2.29473 2.99860 2.58935 37 3PX -0.11004 -0.27299 0.46573 -0.72551 1.47581 38 3PY 1.69800 0.47451 -1.55683 1.66993 1.17502 39 3PZ 0.13569 -0.69149 0.07563 0.04387 0.03394 40 4XX 0.01017 0.03691 0.07189 -0.08922 -0.11697 41 4YY 0.06965 -0.00744 0.00718 -0.03169 0.10704 42 4ZZ -0.03752 -0.00745 -0.01966 0.00475 -0.04006 43 4XY -0.00429 0.00592 0.04414 -0.05335 -0.01141 44 4XZ 0.01547 -0.08975 0.00346 0.01719 0.00623 45 4YZ 0.01364 -0.08252 0.00843 0.01335 0.01100 46 4 C 1S 0.00409 0.01000 -0.01169 -0.02457 -0.01115 47 2S 0.02397 0.09769 -0.47897 -0.79333 -0.70325 48 2PX 0.03651 -0.11223 -0.16926 0.23031 -0.49272 49 2PY 0.05224 -0.32687 -0.16911 -0.26834 -0.05410 50 2PZ 0.00312 -0.09477 -0.00748 -0.00807 -0.01892 51 3S -0.50412 0.58193 2.11644 3.77044 0.78843 52 3PX -0.08602 0.91700 0.76760 -0.27818 1.78447 53 3PY -0.00984 2.45862 1.15608 2.17846 0.29845 54 3PZ -0.12078 0.69043 -0.02742 -0.06641 0.02041 55 4XX 0.02999 0.05250 -0.06256 -0.11782 0.02540 56 4YY -0.01105 0.02684 -0.02379 0.01523 -0.08805 57 4ZZ -0.01479 -0.02852 0.03079 -0.02310 0.01662 58 4XY -0.01948 0.01972 0.05716 0.10925 -0.00832 59 4XZ 0.01259 -0.05013 0.00696 0.00872 0.00364 60 4YZ -0.02168 0.10081 -0.00457 -0.02141 0.00400 61 5 H 1S 0.19123 0.01530 -0.15734 0.13528 0.33667 62 2S 0.00006 0.21473 -0.45879 -0.02331 0.43421 63 6 H 1S 0.12855 0.08172 0.10898 0.25779 -0.13683 64 2S -0.25783 0.38100 0.43662 0.36884 -0.46600 65 7 H 1S 0.13616 0.12256 0.01106 -0.00943 -0.45197 66 2S -0.04891 0.08142 -0.13927 -0.00418 -0.69140 67 8 H 1S 0.11066 0.17342 -0.09591 -0.41997 0.31563 68 2S -0.14150 0.03344 0.19814 -0.58102 0.41794 69 9 C 1S -0.01514 -0.01483 0.01739 -0.01164 -0.00925 70 2S 0.12242 0.00019 -0.45268 -0.34469 -0.14668 71 2PX 0.00205 0.15062 0.16596 0.07700 -0.07972 72 2PY -0.05003 -0.12241 0.11149 0.10373 -0.10102 73 2PZ -0.01066 0.24631 -0.12192 -0.07051 -0.01430 74 3S 0.23670 1.27188 0.94795 1.54542 -0.25169 75 3PX 0.01798 -1.03641 -0.63229 0.00932 -0.80783 76 3PY 0.01844 0.70617 -0.07842 -0.02930 0.07173 77 3PZ 0.22392 -1.28068 0.27111 0.30693 0.09658 78 4XX 0.11278 0.03278 -0.04575 -0.02331 0.01031 79 4YY 0.01080 0.03025 -0.05540 -0.03212 -0.05937 80 4ZZ -0.07154 -0.04781 0.05387 0.00261 0.01094 81 4XY -0.01620 -0.03997 0.00870 -0.05015 0.04855 82 4XZ 0.01381 -0.04538 -0.00671 0.00135 0.01118 83 4YZ 0.02018 -0.15285 0.02179 0.02666 -0.01030 84 10 H 1S -0.30650 0.12718 0.31610 -0.00548 -0.12146 85 2S 0.18108 0.25890 -0.76332 -0.39130 -0.12665 86 11 H 1S -0.07850 -0.59107 0.28295 0.05802 -0.09550 87 2S 0.10767 -0.03282 -0.48310 -0.18104 -0.05607 88 12 C 1S -0.03583 -0.01509 -0.00818 -0.01030 -0.00761 89 2S 0.85192 -0.19463 0.38002 -0.26539 -0.18593 90 2PX 0.06700 -0.10139 0.15840 0.00098 -0.00896 91 2PY -0.42745 0.07153 -0.16187 -0.04151 0.15178 92 2PZ -0.07980 -0.14823 -0.05714 0.05707 0.02574 93 3S -1.18133 1.03297 -0.95834 0.42195 1.36718 94 3PX 0.51760 0.18535 -0.71780 0.54377 -0.41875 95 3PY 0.83137 -0.48835 0.34397 -0.16672 0.10349 96 3PZ -0.06408 1.07895 0.03270 -0.28120 -0.10550 97 4XX 0.17784 0.03430 0.01876 -0.02037 0.02184 98 4YY 0.06670 -0.02449 0.04647 -0.05876 -0.02372 99 4ZZ -0.11673 -0.02906 -0.02587 0.01542 -0.01628 100 4XY 0.02183 0.00233 0.02418 -0.03021 0.05221 101 4XZ 0.02232 0.01263 0.00794 -0.00018 -0.01333 102 4YZ 0.00296 0.16487 -0.00422 -0.02010 -0.01206 103 13 H 1S -0.77164 0.24422 -0.23923 -0.08859 0.03664 104 2S 1.17561 -0.15161 0.61435 -0.29848 -0.16399 105 14 H 1S -0.54059 -0.53861 -0.15170 -0.01806 0.05664 106 2S 1.00738 -0.19512 0.49685 -0.10682 -0.10576 66 67 68 69 70 V V V V V Eigenvalues -- 1.18073 1.21380 1.28946 1.33047 1.44602 1 1 C 1S 0.02349 0.00360 -0.00168 0.00471 -0.04217 2 2S 0.76256 0.26274 -0.03521 0.56974 -0.70975 3 2PX -0.16796 0.08103 -0.01404 0.27390 0.04296 4 2PY 0.06149 -0.23061 0.04417 -0.27945 0.14258 5 2PZ -0.00573 0.00882 0.04895 0.00063 0.02052 6 3S -2.84263 -0.57390 0.12045 -0.77121 4.40351 7 3PX 1.92845 0.07851 0.23404 -0.88465 0.83738 8 3PY -0.50084 0.95632 -0.49208 2.13175 -3.32115 9 3PZ 0.00301 0.00643 -0.01669 -0.04264 0.07827 10 4XX -0.00942 0.06462 -0.01346 0.14380 -0.02089 11 4YY 0.08230 0.00961 0.00714 -0.10697 -0.00826 12 4ZZ 0.00618 -0.06819 0.00615 0.02726 0.03374 13 4XY -0.06675 0.00371 -0.01164 -0.01941 -0.01946 14 4XZ -0.02482 0.00627 0.34340 0.00595 -0.22914 15 4YZ -0.01382 0.00034 0.06145 -0.01044 0.14999 16 2 C 1S -0.02836 -0.01626 0.00096 -0.00555 0.03825 17 2S -0.93025 -0.27442 -0.00973 0.34022 0.72190 18 2PX -0.10644 -0.23181 -0.01652 -0.36328 -0.10608 19 2PY 0.13060 -0.12199 -0.02591 -0.10234 -0.14221 20 2PZ -0.00045 -0.00950 0.04087 0.00124 -0.00373 21 3S 3.36976 1.76694 0.01407 0.41243 -4.14695 22 3PX 1.89048 1.08630 0.33541 1.83426 2.26184 23 3PY -0.77816 -0.21485 0.26341 0.60623 2.79189 24 3PZ 0.00494 -0.00225 -0.01992 0.04105 0.07395 25 4XX -0.08406 0.02667 -0.00354 0.11689 0.00332 26 4YY -0.04457 0.00038 0.00665 -0.08509 -0.00067 27 4ZZ 0.03244 -0.06359 -0.00838 0.02768 0.00050 28 4XY -0.08493 -0.05347 -0.01374 -0.07706 -0.03392 29 4XZ 0.01424 0.01880 -0.30612 -0.02877 0.26814 30 4YZ -0.01757 -0.00738 0.14966 0.01353 0.00742 31 3 C 1S 0.01996 0.03242 0.00875 -0.02092 -0.00632 32 2S 0.78810 0.51338 0.16197 -0.55583 -0.28854 33 2PX -0.01035 0.03864 -0.00259 0.25595 0.14351 34 2PY 0.23587 -0.01573 0.04055 -0.00632 0.15544 35 2PZ -0.02913 0.03132 0.06239 -0.00536 0.00686 36 3S -3.01115 -2.81358 -0.53010 1.50622 2.34565 37 3PX -0.34998 0.01687 0.05012 -2.40647 -2.07531 38 3PY -2.18704 -0.08884 0.02415 -1.30199 0.65864 39 3PZ 0.03453 0.03689 -0.04909 -0.05284 -0.13235 40 4XX 0.11147 0.10392 0.01300 0.01700 -0.00714 41 4YY -0.01233 -0.00001 0.00824 -0.07653 0.02892 42 4ZZ -0.00005 -0.06254 -0.01125 0.02361 -0.03181 43 4XY 0.06361 -0.03493 -0.00756 -0.01418 -0.06578 44 4XZ 0.00323 0.03902 -0.07346 -0.04445 0.02245 45 4YZ 0.02566 0.03438 -0.30900 -0.05321 0.08995 46 4 C 1S -0.01956 0.01783 -0.00502 -0.03382 0.00773 47 2S -0.72175 0.15663 -0.10052 -0.73976 0.22379 48 2PX -0.04327 -0.01840 0.00150 -0.24014 0.02422 49 2PY -0.20760 -0.10373 -0.04280 0.07707 -0.14982 50 2PZ -0.01170 -0.04272 0.04704 0.00957 0.02049 51 3S 2.56023 -0.80434 0.24433 3.33556 -2.54668 52 3PX -0.11764 0.40484 -0.13499 2.40285 -1.73757 53 3PY 1.92126 1.24153 0.03740 -1.57984 -0.39330 54 3PZ 0.04049 -0.02022 -0.05040 0.06236 -0.13888 55 4XX -0.10398 0.10018 -0.01695 -0.01467 -0.05735 56 4YY -0.01263 -0.01787 0.00238 -0.05775 0.00567 57 4ZZ 0.02966 -0.06718 0.00644 0.03035 0.04922 58 4XY 0.06653 0.03891 -0.00493 0.00237 -0.06464 59 4XZ -0.00102 0.02357 -0.03784 -0.02203 -0.04628 60 4YZ 0.03825 -0.02471 -0.33389 0.03390 0.02924 61 5 H 1S 0.49938 -0.10591 0.12750 -0.40484 0.41821 62 2S 0.82716 -0.41321 0.20181 -0.73244 0.85187 63 6 H 1S -0.43508 -0.18121 -0.10545 -0.38314 -0.45587 64 2S -0.55119 -0.57755 -0.17378 -0.56840 -0.92983 65 7 H 1S 0.27607 0.29509 0.04159 0.41267 0.31526 66 2S 0.28036 0.12518 0.03396 0.53869 0.47131 67 8 H 1S -0.36896 0.17317 -0.06072 0.37285 -0.16774 68 2S -0.28771 -0.02306 -0.06568 0.53806 -0.27682 69 9 C 1S -0.01201 -0.06067 0.01802 0.02168 0.06356 70 2S 0.00582 -1.30706 0.28025 0.48266 0.95878 71 2PX 0.06497 -0.14543 0.00143 0.13614 0.01106 72 2PY 0.14366 -0.10481 0.03969 -0.20798 0.13673 73 2PZ 0.00046 -0.05558 -0.08749 0.03480 -0.02452 74 3S 0.87499 3.35502 -0.77776 -2.63815 -1.98753 75 3PX -0.09170 -0.56552 -0.20975 -0.10857 -0.03659 76 3PY -0.08575 0.69892 -0.14650 -0.98737 0.22892 77 3PZ -0.03663 0.41411 0.07919 -0.17051 0.02953 78 4XX 0.00646 -0.07111 0.02079 0.01840 0.02278 79 4YY -0.02088 -0.05399 0.02524 0.00565 0.08451 80 4ZZ 0.01753 -0.08187 -0.01515 0.02437 -0.00848 81 4XY -0.03497 0.00258 -0.00228 0.15890 0.01382 82 4XZ 0.02142 0.02781 -0.25247 -0.01805 -0.08104 83 4YZ -0.03882 0.00951 0.24256 -0.03873 0.05119 84 10 H 1S 0.01595 -0.33986 0.07108 0.04431 0.25576 85 2S -0.14544 -0.56490 -0.03949 0.16163 0.29408 86 11 H 1S -0.02850 -0.19129 -0.00746 -0.00582 0.23962 87 2S -0.12454 -0.33780 0.08321 0.03095 0.35766 88 12 C 1S 0.03647 -0.05340 -0.02089 0.02689 -0.06672 89 2S 0.46689 -1.22788 -0.35395 0.53068 -1.03458 90 2PX -0.01457 0.11500 0.00111 -0.20694 -0.09993 91 2PY -0.06626 -0.16672 -0.03817 -0.13487 -0.16704 92 2PZ -0.02315 0.04980 -0.05353 -0.03468 -0.02224 93 3S -1.79700 2.77217 1.00720 -2.42019 1.93133 94 3PX -0.30176 0.50705 -0.11896 -0.38247 -0.08926 95 3PY 0.09208 0.38710 0.27661 -0.76835 -0.28682 96 3PZ 0.13155 -0.39346 0.02443 0.16920 0.02655 97 4XX 0.01280 -0.07498 -0.01668 -0.06836 -0.02689 98 4YY 0.06037 -0.03601 -0.03742 0.11892 -0.13006 99 4ZZ 0.01691 -0.08463 0.01328 0.00877 0.03844 100 4XY 0.00584 -0.00117 0.00926 -0.12846 0.02557 101 4XZ -0.03746 -0.00039 0.30919 0.01931 0.06664 102 4YZ -0.02244 -0.03147 0.13040 0.05610 -0.00486 103 13 H 1S 0.13405 -0.32339 -0.06880 0.06822 -0.26818 104 2S 0.35480 -0.48700 -0.01790 0.20455 -0.34380 105 14 H 1S 0.11868 -0.16885 -0.01189 0.01353 -0.25793 106 2S 0.24936 -0.29465 -0.06866 0.08379 -0.39161 71 72 73 74 75 V V V V V Eigenvalues -- 1.47944 1.50730 1.54904 1.63759 1.64759 1 1 C 1S -0.01123 -0.01021 0.02487 0.00043 -0.01525 2 2S -0.18739 -0.17259 0.41984 -0.12417 0.09426 3 2PX 0.00955 -0.00513 -0.02753 -0.21217 0.11731 4 2PY 0.03379 0.02460 -0.07624 -0.08510 0.00508 5 2PZ -0.11377 -0.11733 0.00152 -0.01189 -0.00626 6 3S 1.15380 1.11086 -2.62018 0.61522 0.61377 7 3PX 0.22051 0.21062 -0.59360 -0.08910 0.02990 8 3PY -0.86072 -0.80673 1.83769 -0.34755 -0.44158 9 3PZ 0.06018 -0.01150 0.06091 0.00172 0.00436 10 4XX -0.00732 -0.00692 0.03232 0.19453 -0.21382 11 4YY -0.00353 -0.00160 -0.00304 -0.06819 0.07726 12 4ZZ 0.01155 0.00873 -0.04288 -0.15112 0.11489 13 4XY 0.00236 0.00399 0.00115 -0.06475 0.11419 14 4XZ 0.07387 -0.00417 -0.42345 -0.02234 -0.05264 15 4YZ -0.51658 -0.34876 0.02103 0.02850 0.03325 16 2 C 1S 0.01002 0.00815 -0.02409 -0.00686 -0.00528 17 2S 0.18062 0.15015 -0.44070 -0.25233 0.22374 18 2PX -0.01922 -0.00966 0.06177 0.18180 -0.11878 19 2PY -0.03569 -0.03432 0.05016 -0.13690 0.02204 20 2PZ -0.08403 0.12155 0.06427 -0.00787 -0.00036 21 3S -1.05297 -0.90028 2.73191 1.11793 -0.29485 22 3PX 0.54741 0.43977 -1.33040 -0.62148 0.44434 23 3PY 0.68709 0.55300 -1.55866 -0.37179 0.12705 24 3PZ 0.01198 -0.01420 0.05372 0.00770 0.00955 25 4XX 0.00405 0.00047 -0.00401 0.20655 -0.25788 26 4YY 0.00046 0.00070 0.00881 -0.07837 0.13900 27 4ZZ -0.00561 -0.00542 -0.00070 -0.15952 0.09555 28 4XY -0.00413 -0.01191 0.01245 -0.03790 0.01410 29 4XZ -0.22419 -0.03996 0.42080 -0.11299 -0.08219 30 4YZ -0.40259 0.44359 0.10024 -0.04435 -0.02214 31 3 C 1S -0.00298 -0.00268 0.01382 0.01067 -0.01073 32 2S -0.09264 -0.07785 0.30582 0.08411 0.09589 33 2PX 0.03034 0.01469 -0.08877 -0.10842 -0.05941 34 2PY 0.04080 0.03085 -0.07172 0.04089 -0.10977 35 2PZ -0.05933 0.13259 -0.03391 -0.02399 -0.02853 36 3S 0.61631 0.57932 -2.04293 -0.88320 0.13378 37 3PX -0.47453 -0.35662 1.53745 1.32608 0.15985 38 3PY 0.15553 0.09141 -0.27351 -0.27598 -0.05591 39 3PZ 0.01774 0.00030 -0.10127 0.12060 0.09914 40 4XX 0.00031 -0.00510 0.02065 0.12866 0.00929 41 4YY 0.00594 0.00548 -0.01257 0.04708 -0.09919 42 4ZZ -0.00974 -0.00261 -0.01002 -0.20377 0.07545 43 4XY -0.02227 -0.00682 0.02660 0.15750 -0.26239 44 4XZ -0.31189 0.39770 -0.17172 -0.18788 -0.17811 45 4YZ 0.11705 -0.33156 -0.14765 -0.10918 -0.11910 46 4 C 1S 0.00406 0.00474 -0.01489 -0.00372 -0.00501 47 2S 0.09076 0.09831 -0.27414 -0.04221 0.11257 48 2PX 0.01090 0.02418 -0.00493 0.13877 0.02961 49 2PY -0.04035 -0.03236 0.06630 -0.00179 -0.13523 50 2PZ -0.07828 -0.07656 -0.09151 0.05466 0.04062 51 3S -0.74788 -0.83230 2.18477 0.00028 -0.36850 52 3PX -0.49151 -0.60069 1.05487 -1.18701 -0.61211 53 3PY -0.06709 -0.03605 -0.17179 -0.64565 0.04515 54 3PZ -0.03092 0.03108 -0.12066 -0.15225 -0.12477 55 4XX -0.01865 -0.01333 0.02274 0.03917 0.10176 56 4YY 0.00644 0.00257 0.00437 0.10928 -0.15606 57 4ZZ 0.01154 0.00873 -0.02896 -0.18442 0.04852 58 4XY -0.01814 -0.01449 0.01687 -0.18142 0.15440 59 4XZ 0.42967 0.29604 0.30145 -0.20550 -0.15330 60 4YZ 0.03735 0.24331 -0.04561 0.22593 0.18365 61 5 H 1S 0.10590 0.09549 -0.19287 0.08026 0.02133 62 2S 0.21830 0.20104 -0.46393 0.01319 0.12848 63 6 H 1S -0.10546 -0.07287 0.20756 0.09266 -0.06776 64 2S -0.22554 -0.17594 0.48092 0.07777 -0.11406 65 7 H 1S 0.06267 0.03276 -0.18155 -0.24684 -0.11536 66 2S 0.09915 0.06031 -0.32163 -0.42347 -0.04870 67 8 H 1S -0.04368 -0.06471 0.04261 -0.28694 -0.15865 68 2S -0.08205 -0.11167 0.13280 -0.40048 -0.13115 69 9 C 1S 0.01267 0.00735 0.00150 0.02269 0.02555 70 2S 0.19757 0.10715 -0.03874 0.25546 -0.01973 71 2PX -0.00730 -0.01410 -0.01321 -0.04042 -0.21795 72 2PY 0.03997 0.03081 -0.07868 -0.10134 0.13633 73 2PZ 0.05395 0.00043 -0.05627 -0.02898 -0.01576 74 3S -0.35062 -0.07977 -0.69183 -1.17274 -0.25295 75 3PX 0.02479 0.11970 -0.17637 0.32870 0.46182 76 3PY 0.03878 0.15333 -0.35967 0.06407 0.05184 77 3PZ -0.11418 0.14802 0.21261 0.45444 0.33082 78 4XX 0.00505 -0.00213 0.02073 -0.09749 0.41356 79 4YY 0.02684 0.01751 0.00179 0.23180 -0.13261 80 4ZZ -0.01416 -0.00409 -0.03876 -0.17907 -0.17016 81 4XY 0.00354 0.02026 0.04618 0.33655 0.18103 82 4XZ -0.01858 0.16411 -0.18724 0.04700 0.04911 83 4YZ 0.06730 -0.12460 0.25456 -0.21722 -0.15024 84 10 H 1S 0.03026 0.01137 -0.04805 0.02676 0.02008 85 2S 0.20884 0.03283 -0.10978 -0.02418 0.00198 86 11 H 1S 0.05119 0.08867 -0.02445 0.21159 0.20508 87 2S -0.03316 0.09634 0.00253 0.31275 0.17256 88 12 C 1S -0.01400 -0.00759 0.00360 -0.02420 0.01332 89 2S -0.23245 -0.12638 0.10094 -0.33349 -0.06069 90 2PX -0.02225 -0.00314 0.06197 0.00125 0.27530 91 2PY -0.04948 -0.03738 0.07282 -0.11153 0.04702 92 2PZ 0.08309 0.01642 -0.03493 0.04446 0.02104 93 3S 0.39077 0.09649 0.50734 1.09048 -0.23270 94 3PX 0.00392 -0.01092 -0.17287 -0.24798 -0.40375 95 3PY -0.00272 -0.04672 0.47311 0.59901 0.08642 96 3PZ -0.26731 -0.18428 0.04369 -0.46955 -0.31377 97 4XX -0.00629 -0.01235 -0.01629 -0.23026 0.22830 98 4YY -0.03254 0.00165 0.05549 0.36263 -0.00863 99 4ZZ 0.01427 -0.00724 -0.01502 -0.19248 -0.13773 100 4XY -0.00135 -0.00899 -0.02778 -0.08003 -0.39517 101 4XZ 0.07405 0.04192 0.35271 0.08411 0.09793 102 4YZ 0.04043 -0.04468 0.21227 0.12768 0.10121 103 13 H 1S -0.04762 -0.07393 0.05223 -0.12687 -0.02856 104 2S -0.25876 -0.05837 0.11253 -0.16957 -0.00947 105 14 H 1S -0.03944 0.00640 0.07684 0.02854 0.13927 106 2S 0.08036 -0.01417 0.09392 0.17539 0.14017 76 77 78 79 80 V V V V V Eigenvalues -- 1.77023 1.77728 1.81300 1.82446 1.88253 1 1 C 1S -0.02360 -0.02871 0.01106 -0.03115 -0.03619 2 2S -0.06999 -0.72057 0.36810 -0.50211 -0.29958 3 2PX 0.00294 0.05862 0.00087 -0.17183 0.02230 4 2PY -0.04213 0.14945 -0.08627 -0.04443 0.16107 5 2PZ 0.02061 0.01775 -0.00850 0.01297 0.00566 6 3S 1.61735 3.58891 -1.50330 3.69613 2.25917 7 3PX 0.62681 1.15514 -0.17501 1.52496 0.39778 8 3PY -1.58615 -2.75316 0.86285 -2.25121 -0.63573 9 3PZ -0.01727 -0.01594 0.02027 -0.00129 -0.01843 10 4XX -0.21404 0.03226 -0.15401 0.13300 -0.18893 11 4YY 0.02196 -0.07358 0.05321 -0.07043 0.50941 12 4ZZ 0.23220 0.06126 0.13920 0.02448 -0.33097 13 4XY 0.04326 0.05162 0.01034 -0.07382 -0.20603 14 4XZ 0.06146 -0.11014 -0.06652 -0.00262 -0.02905 15 4YZ 0.00361 0.13186 0.05694 0.02491 0.04341 16 2 C 1S 0.00571 0.03361 -0.00469 0.04308 -0.00658 17 2S 0.45224 0.58137 -0.08174 0.41442 0.26127 18 2PX 0.03463 -0.01573 -0.04141 -0.05452 -0.16522 19 2PY -0.14054 -0.13112 0.06788 -0.02152 0.10186 20 2PZ -0.00252 0.02825 -0.00678 0.01124 0.00865 21 3S -1.53962 -3.64553 0.70026 -3.63946 -1.25760 22 3PX 0.61050 1.98722 -0.79007 1.83519 1.68279 23 3PY 0.76206 2.09209 -0.76624 1.33501 0.80725 24 3PZ -0.00365 -0.02072 0.00642 -0.00251 0.00269 25 4XX -0.20386 0.08883 -0.20665 -0.00629 0.01347 26 4YY 0.08034 -0.05394 0.03223 -0.19913 0.20519 27 4ZZ 0.13932 -0.05924 0.21890 0.14813 -0.29177 28 4XY 0.10423 -0.04399 0.03284 -0.18432 0.24362 29 4XZ 0.09449 -0.01907 -0.11061 0.04929 -0.00310 30 4YZ 0.02657 0.03212 -0.07728 0.03308 0.02701 31 3 C 1S -0.00126 -0.02769 0.02607 -0.02664 -0.02487 32 2S -0.03252 -0.59305 0.29640 -0.14242 -0.35212 33 2PX 0.00979 0.09390 -0.00383 -0.11208 0.12254 34 2PY -0.03160 0.08004 0.01077 -0.01257 0.10366 35 2PZ 0.01389 -0.04810 -0.01629 -0.00754 -0.00999 36 3S 0.85819 3.47032 -1.62839 2.62349 1.59159 37 3PX -0.01632 -2.15320 0.75626 -2.11241 -1.50286 38 3PY 0.10637 -0.27789 0.60441 -0.04962 -0.51761 39 3PZ -0.07090 0.20881 0.15595 -0.01883 0.04005 40 4XX 0.28912 0.07486 -0.14858 -0.45656 0.15111 41 4YY -0.26600 -0.01931 -0.01739 0.08081 0.01684 42 4ZZ 0.01119 -0.00989 0.19113 0.40509 -0.18239 43 4XY -0.08852 0.03829 -0.04204 -0.06408 -0.02855 44 4XZ 0.10217 -0.31317 -0.14861 -0.03562 -0.08707 45 4YZ 0.09427 -0.22993 -0.11687 -0.01726 -0.06689 46 4 C 1S 0.02800 0.03667 0.01105 0.02985 -0.00743 47 2S 0.37792 0.53068 -0.12303 0.27889 -0.02423 48 2PX 0.02182 0.04945 -0.07354 -0.00746 -0.08289 49 2PY -0.06068 -0.03126 0.08820 -0.01033 0.08347 50 2PZ -0.03377 -0.00387 0.03250 -0.01721 -0.00362 51 3S -2.45054 -4.24785 0.58140 -3.27454 -0.81393 52 3PX -1.45895 -1.57735 0.47206 -2.22213 -0.72088 53 3PY 0.75686 1.16214 0.27812 0.68249 -0.02922 54 3PZ 0.13447 -0.07676 -0.23922 0.03757 0.02289 55 4XX 0.03958 -0.23138 0.07112 0.15801 0.53043 56 4YY -0.09411 0.12498 -0.09241 0.05763 -0.14634 57 4ZZ 0.05092 0.05982 0.08484 -0.22473 -0.42931 58 4XY -0.09716 0.10999 -0.06906 -0.28060 -0.08236 59 4XZ 0.13176 -0.01644 -0.16489 0.07060 0.04595 60 4YZ -0.19916 0.04619 0.22834 -0.09623 -0.02471 61 5 H 1S 0.22544 0.38283 -0.09019 0.23932 -0.48624 62 2S 0.49771 0.71892 -0.14689 0.63405 0.14558 63 6 H 1S -0.13964 -0.25654 0.18037 0.07735 -0.47833 64 2S -0.18868 -0.69605 0.34573 -0.49746 -0.47376 65 7 H 1S -0.29321 0.09358 0.08617 0.51213 0.04646 66 2S -0.03902 0.38734 -0.10137 0.36452 0.31054 67 8 H 1S -0.18808 0.18248 -0.03725 -0.37325 -0.42696 68 2S -0.31597 -0.25755 0.09260 -0.37134 -0.05631 69 9 C 1S -0.07251 -0.08296 -0.02535 -0.05561 -0.03254 70 2S -0.32974 -0.96631 0.10792 -0.96109 -0.08469 71 2PX 0.03950 0.04107 0.05856 -0.11925 -0.00117 72 2PY 0.05444 0.05997 -0.04412 -0.05706 0.08575 73 2PZ 0.01389 -0.06030 -0.08032 -0.01907 -0.00315 74 3S 2.46864 4.46482 0.03251 3.77854 1.00498 75 3PX 0.10533 0.42271 -0.39527 1.08840 0.49458 76 3PY 0.49905 0.92599 0.29627 1.01372 0.08868 77 3PZ -0.27402 0.50520 0.90701 -0.01277 -0.03294 78 4XX -0.34480 -0.11075 -0.36599 0.06314 -0.01994 79 4YY 0.11550 -0.05655 0.04502 0.22322 -0.00401 80 4ZZ 0.12873 0.13672 0.24449 -0.24985 -0.02000 81 4XY 0.24845 -0.40540 0.03687 0.28493 -0.06183 82 4XZ -0.02226 0.27456 0.19510 -0.04859 0.08461 83 4YZ 0.06276 -0.02047 -0.16992 0.00079 0.02945 84 10 H 1S -0.22084 -0.31874 -0.31235 -0.11476 -0.02523 85 2S -0.03714 -0.35839 -0.27140 -0.12038 0.01816 86 11 H 1S -0.39794 -0.19364 0.07719 -0.22084 -0.08146 87 2S -0.17355 -0.06788 0.29247 0.01082 -0.01131 88 12 C 1S -0.02153 0.07539 -0.06391 0.06164 0.03129 89 2S 0.33111 0.69817 -0.20702 0.77859 0.48993 90 2PX 0.00122 -0.04462 -0.07898 -0.03288 -0.09414 91 2PY 0.00847 -0.13305 0.08955 0.03787 -0.00743 92 2PZ -0.02386 0.05671 0.08139 -0.02474 -0.00803 93 3S -0.62368 -3.68127 1.89185 -3.47228 -2.19047 94 3PX 0.26625 0.37683 0.42751 0.54580 0.20267 95 3PY -0.11309 -0.58923 0.29826 -1.14808 -0.60719 96 3PZ 0.21870 -0.63054 -0.77796 0.14818 -0.02657 97 4XX -0.51005 -0.05635 -0.22756 0.08335 0.01968 98 4YY 0.34979 0.13934 -0.27890 -0.23135 -0.09502 99 4ZZ 0.06396 -0.06562 0.40791 0.14658 0.01384 100 4XY -0.23492 -0.05630 0.32058 -0.05771 0.15883 101 4XZ -0.11644 0.08832 0.35943 -0.03394 -0.02778 102 4YZ 0.04503 0.16419 -0.02757 -0.00236 -0.00708 103 13 H 1S -0.09576 0.11814 -0.39280 0.15834 0.11020 104 2S 0.10625 -0.03655 -0.33470 0.13708 0.05367 105 14 H 1S -0.17997 0.43006 -0.11928 0.16266 0.18285 106 2S 0.01267 0.39252 0.09316 -0.02777 0.01787 81 82 83 84 85 V V V V V Eigenvalues -- 1.92540 2.00333 2.05260 2.06781 2.10957 1 1 C 1S -0.01882 -0.01133 -0.01292 -0.01838 0.01463 2 2S -0.00894 0.18912 -0.35624 -0.34256 0.34046 3 2PX 0.15486 0.14703 0.02982 -0.05113 0.12965 4 2PY -0.08850 -0.07415 0.16416 0.12596 -0.11707 5 2PZ -0.00501 -0.00491 -0.00671 0.01741 0.01380 6 3S 0.55571 -0.42568 1.28155 0.58481 -0.23550 7 3PX 0.17722 -0.10862 0.54536 0.01370 0.00571 8 3PY -0.24744 -0.12169 -0.90554 -0.49034 0.33849 9 3PZ 0.02284 0.01415 0.13002 0.08534 0.11109 10 4XX 0.25173 -0.17421 -0.09631 0.13962 -0.23012 11 4YY -0.17123 -0.01153 0.13940 0.07762 -0.06824 12 4ZZ -0.09666 0.10344 -0.05104 -0.29509 0.35203 13 4XY 0.02028 0.49787 -0.03365 0.24844 -0.16760 14 4XZ -0.01053 -0.07232 -0.14852 0.39823 0.33889 15 4YZ -0.03719 -0.02809 -0.25192 -0.07813 -0.09919 16 2 C 1S 0.00159 -0.00877 0.01578 -0.01043 0.01226 17 2S -0.20635 0.21139 0.41059 -0.10707 0.26348 18 2PX 0.16057 -0.20187 -0.03765 0.02656 -0.11773 19 2PY 0.13052 -0.02361 -0.15546 -0.02272 0.01257 20 2PZ -0.00182 0.00823 0.00695 -0.03084 -0.01872 21 3S 0.03308 -0.64113 -1.35333 0.08758 -0.59715 22 3PX 0.67502 -0.04877 0.83819 0.15899 0.22403 23 3PY 0.14050 0.05891 0.75360 -0.11767 0.43129 24 3PZ 0.02474 -0.01049 0.10727 -0.07164 -0.10908 25 4XX -0.09919 -0.41754 0.08498 0.04061 -0.12189 26 4YY 0.32807 0.20992 -0.17129 0.07550 -0.06052 27 4ZZ -0.26690 0.12217 0.11252 -0.18196 0.22161 28 4XY 0.18628 -0.33317 0.02201 -0.30701 0.29000 29 4XZ -0.02561 -0.04922 -0.08172 0.36090 0.33720 30 4YZ -0.03409 0.03327 -0.20508 -0.05961 -0.00190 31 3 C 1S -0.01728 -0.00301 -0.00204 -0.01121 0.00019 32 2S 0.07060 -0.45719 -0.04352 -0.06646 -0.19692 33 2PX -0.00356 0.18710 -0.05536 -0.01060 0.06759 34 2PY -0.13050 -0.08128 0.03676 -0.20881 0.24659 35 2PZ 0.00329 0.00929 -0.00232 -0.04143 -0.04106 36 3S 0.27370 0.68744 1.26306 0.15441 0.88380 37 3PX -0.22146 -0.17848 -0.73675 -0.07674 -0.48677 38 3PY -0.10366 0.44057 -0.43147 -0.11233 -0.16927 39 3PZ -0.04821 0.02203 -0.24066 -0.10693 -0.03070 40 4XX 0.22391 -0.05489 0.02984 -0.11896 0.14686 41 4YY -0.17481 0.19662 -0.14041 0.05271 0.02243 42 4ZZ -0.09491 -0.23257 0.18339 -0.02589 -0.06719 43 4XY -0.42385 -0.02395 0.17136 -0.09544 0.16892 44 4XZ 0.07670 -0.03708 0.35299 0.18140 0.05822 45 4YZ 0.02243 -0.04049 0.06466 0.22571 0.14142 46 4 C 1S -0.00259 -0.00499 0.00741 -0.01711 0.01232 47 2S -0.26671 -0.45556 0.09199 -0.16055 0.03036 48 2PX -0.05649 -0.22121 -0.02279 -0.10657 0.06589 49 2PY 0.11049 -0.02866 0.08840 -0.19989 0.26185 50 2PZ 0.00368 -0.01458 -0.03056 0.05289 0.04836 51 3S -0.05549 0.30706 -1.59372 0.04972 -0.08645 52 3PX 0.16468 0.13051 -0.52432 -0.00162 -0.08182 53 3PY -0.23624 0.29141 0.72626 -0.01016 -0.06759 54 3PZ -0.06777 -0.03432 -0.34699 0.05039 -0.01407 55 4XX -0.26796 0.08165 0.09268 0.09736 -0.07691 56 4YY 0.36281 0.09477 0.02006 -0.01581 0.09876 57 4ZZ -0.15016 -0.30498 -0.14931 -0.18380 0.04337 58 4XY -0.18266 0.08283 0.14138 0.21861 -0.19510 59 4XZ -0.07687 -0.02475 -0.36267 0.02336 -0.01443 60 4YZ 0.07349 0.03186 0.23878 -0.13045 -0.08462 61 5 H 1S 0.16618 0.26328 -0.02432 0.04994 -0.01427 62 2S 0.02954 0.01175 0.27047 0.11841 -0.10841 63 6 H 1S -0.39320 0.31755 -0.05531 0.12706 -0.13423 64 2S -0.17866 -0.03784 -0.26654 -0.05825 -0.07017 65 7 H 1S -0.17793 -0.01325 0.03680 0.05721 -0.06467 66 2S 0.08841 -0.02409 0.11441 -0.03646 0.13419 67 8 H 1S 0.16771 -0.07596 -0.02392 -0.02660 -0.00903 68 2S 0.00494 -0.03535 -0.07048 -0.01371 0.01254 69 9 C 1S 0.01440 -0.01069 -0.05364 0.00133 0.00523 70 2S -0.22680 -0.11163 -0.50695 0.22233 -0.39558 71 2PX 0.07669 0.04632 0.01231 0.07033 -0.07328 72 2PY -0.20950 -0.05176 0.01422 0.05337 -0.07034 73 2PZ -0.00762 0.00165 0.02540 0.01790 -0.00997 74 3S 0.00316 0.39027 2.27314 -0.28287 0.51645 75 3PX -0.14606 0.02345 0.32781 -0.00594 0.32752 76 3PY 0.34238 0.24029 0.74474 -0.23805 0.36842 77 3PZ 0.13353 0.02285 0.54114 -0.12951 0.04323 78 4XX -0.12807 -0.12376 0.04357 -0.03262 0.14910 79 4YY 0.28362 0.30608 -0.01648 -0.11753 0.22393 80 4ZZ -0.17132 -0.21247 -0.04387 0.12338 -0.29346 81 4XY -0.13372 -0.06569 -0.23056 0.01925 -0.10594 82 4XZ -0.09525 -0.16962 -0.51390 0.21699 0.12755 83 4YZ -0.01088 0.03910 0.09295 -0.24730 -0.23229 84 10 H 1S 0.06760 0.04003 -0.40521 0.00199 0.12309 85 2S -0.11728 -0.02426 -0.16695 0.06434 -0.05561 86 11 H 1S 0.15459 0.06523 0.18892 0.01734 0.15202 87 2S 0.01275 0.02885 0.07832 -0.07004 0.06108 88 12 C 1S -0.01541 0.00356 0.04499 0.00805 0.03581 89 2S 0.39433 0.01890 0.39221 0.23457 -0.05256 90 2PX 0.08327 -0.08001 0.02008 -0.03523 0.02582 91 2PY 0.18062 -0.02427 -0.02767 0.04389 -0.06561 92 2PZ -0.01386 -0.00326 0.02678 -0.01370 0.01540 93 3S -0.47156 -0.10292 -1.88707 -0.46678 -0.82921 94 3PX -0.25917 0.23419 0.13098 -0.05505 -0.04112 95 3PY -0.47989 0.06594 -0.61698 -0.20264 -0.08255 96 3PZ 0.12641 0.00972 0.35020 0.22060 0.09390 97 4XX 0.05152 -0.01125 -0.16756 -0.16730 0.28249 98 4YY -0.29858 0.16721 0.18071 0.03270 0.05187 99 4ZZ 0.18463 -0.18212 0.00067 0.12037 -0.26416 100 4XY -0.12528 0.29981 -0.09554 -0.15421 0.22877 101 4XZ 0.09310 -0.15649 0.33903 0.40181 0.32493 102 4YZ -0.07569 0.00449 -0.11168 0.18971 0.10381 103 13 H 1S -0.03758 0.08905 0.32728 0.04517 0.30939 104 2S 0.13240 -0.00990 0.11482 0.10625 -0.01680 105 14 H 1S -0.10209 0.09423 -0.14847 -0.03970 0.17180 106 2S -0.03633 0.00815 -0.03425 -0.05499 0.00996 86 87 88 89 90 V V V V V Eigenvalues -- 2.17899 2.20220 2.22215 2.33059 2.35134 1 1 C 1S -0.01006 0.00212 0.00983 -0.00140 0.00305 2 2S -0.03410 0.07606 0.18993 -0.14937 0.06049 3 2PX 0.17567 0.01736 -0.03743 0.02663 -0.01431 4 2PY 0.17073 -0.02714 -0.08019 0.07653 -0.03344 5 2PZ -0.01878 0.00342 0.00343 0.00266 0.05055 6 3S -1.46679 -0.26693 -0.72518 0.75518 -0.37327 7 3PX -0.30517 -0.04102 -0.05233 -0.11430 0.02092 8 3PY 0.99104 0.16349 0.59123 -0.74038 0.09173 9 3PZ -0.03789 -0.42703 0.12563 0.02029 0.09137 10 4XX -0.00499 0.00600 -0.00280 -0.04371 0.12263 11 4YY 0.15138 -0.04473 -0.00315 -0.08211 -0.16337 12 4ZZ -0.26290 0.03490 0.05189 0.06374 0.04335 13 4XY -0.03716 0.04036 -0.12560 0.26743 0.13278 14 4XZ 0.09011 -0.25289 -0.03280 -0.03083 -0.02669 15 4YZ 0.09313 0.48190 -0.26015 -0.04493 -0.29325 16 2 C 1S 0.02266 0.00191 -0.00613 -0.00602 0.01174 17 2S 0.23908 0.05941 -0.15594 0.07922 0.11797 18 2PX 0.03473 -0.02090 -0.04060 0.04816 0.04506 19 2PY -0.22737 -0.01990 0.09564 -0.09252 -0.08298 20 2PZ -0.01906 0.00277 0.00325 0.00562 0.00935 21 3S 1.12095 -0.10546 0.66984 -0.47181 -0.51283 22 3PX -0.49175 -0.01959 -0.23219 0.13879 -0.08659 23 3PY -0.47985 0.05743 -0.46769 0.54216 0.24919 24 3PZ -0.05645 0.44287 0.00618 0.00727 -0.00820 25 4XX -0.08341 -0.03266 -0.09202 0.22683 -0.00613 26 4YY -0.22374 -0.01592 0.05550 -0.00637 -0.07796 27 4ZZ 0.44822 0.04801 -0.00240 -0.15741 0.12198 28 4XY 0.06167 -0.04489 -0.03951 0.18614 -0.13067 29 4XZ -0.01989 -0.39518 0.00492 -0.01524 0.16678 30 4YZ 0.12554 -0.42968 -0.12703 -0.04110 -0.01423 31 3 C 1S 0.04908 -0.00685 0.00724 -0.00818 -0.01507 32 2S 0.72296 -0.08746 0.08580 -0.18736 -0.11714 33 2PX -0.18909 0.01949 0.02266 -0.00315 -0.00140 34 2PY 0.08014 -0.01703 0.02845 -0.01785 -0.08601 35 2PZ 0.01365 -0.00673 -0.03395 -0.01314 0.01433 36 3S -2.52811 0.35889 -1.07751 1.30953 0.76651 37 3PX 1.71522 -0.13278 0.50580 -0.79388 -0.28717 38 3PY 0.04401 -0.05163 0.18124 -0.24009 0.09642 39 3PZ 0.13184 -0.44529 -0.01669 0.00275 -0.07289 40 4XX -0.01271 0.04860 -0.17337 0.26392 0.24779 41 4YY -0.32537 0.00184 0.14089 -0.15105 -0.12830 42 4ZZ 0.37646 -0.06112 -0.00556 -0.01907 -0.13063 43 4XY 0.08895 0.04385 -0.13702 0.26420 0.08445 44 4XZ -0.12796 0.49525 0.27242 0.09322 -0.15003 45 4YZ 0.05680 -0.02916 0.05415 0.00741 -0.16117 46 4 C 1S -0.04463 -0.01120 -0.00226 0.00946 -0.02354 47 2S -0.72100 -0.12076 -0.05288 0.19908 -0.15877 48 2PX -0.14919 -0.02943 0.03845 -0.03028 -0.04070 49 2PY 0.14990 -0.01944 0.01633 -0.03377 -0.14662 50 2PZ 0.02001 0.00862 -0.04743 -0.01383 -0.06384 51 3S 2.98613 0.65779 1.11425 -1.74258 0.91929 52 3PX 1.69971 0.25111 0.36477 -0.74155 0.39079 53 3PY -0.62911 -0.20221 -0.29230 0.41730 -0.19539 54 3PZ 0.12410 0.41601 -0.15349 -0.03425 0.00313 55 4XX 0.06238 0.03401 0.05216 -0.11413 0.14691 56 4YY 0.27834 0.03731 -0.01879 -0.04696 0.01947 57 4ZZ -0.34695 -0.08497 0.02743 0.05404 -0.18673 58 4XY 0.10513 -0.06652 -0.20610 0.34924 -0.12708 59 4XZ 0.11271 0.35517 -0.35910 -0.07728 -0.33237 60 4YZ 0.02931 -0.05680 0.13754 0.01704 -0.08986 61 5 H 1S -0.20230 0.03911 -0.07981 0.19166 0.14523 62 2S -0.20562 -0.04740 -0.11139 0.09234 -0.03405 63 6 H 1S 0.14074 0.05211 0.06488 -0.21725 0.11911 64 2S 0.10562 -0.01368 0.08545 -0.03077 -0.03292 65 7 H 1S -0.07670 -0.04005 0.06377 -0.05498 -0.12647 66 2S -0.36781 0.03778 -0.10061 0.16783 0.10272 67 8 H 1S 0.06657 -0.03884 -0.05514 0.08016 -0.09085 68 2S 0.36150 0.07319 0.06481 -0.14403 0.12975 69 9 C 1S 0.05683 0.01730 0.02310 -0.06889 0.01666 70 2S 0.52666 0.03899 0.18586 -0.45294 0.11716 71 2PX 0.06957 0.00050 -0.03937 0.04591 0.01373 72 2PY -0.09292 -0.02394 -0.00552 0.03686 -0.06768 73 2PZ -0.02097 0.00613 -0.05645 -0.04154 -0.03896 74 3S -2.92884 -0.48391 -1.02973 2.43947 -0.60815 75 3PX -0.69858 0.01299 -0.37031 0.99466 -0.01848 76 3PY -0.81486 -0.30633 -0.61949 0.65046 -0.44433 77 3PZ -0.22340 -0.60494 0.01144 0.02759 -0.38148 78 4XX 0.01368 0.09227 -0.14814 0.41796 0.14763 79 4YY 0.15618 0.03867 0.00875 0.05081 -0.13672 80 4ZZ -0.24443 -0.10108 0.14657 -0.51937 -0.00639 81 4XY -0.35381 0.02706 -0.05807 0.29226 0.08888 82 4XZ 0.22696 0.34687 0.25952 0.11635 0.47004 83 4YZ 0.05203 0.05198 0.52834 0.14723 0.47827 84 10 H 1S 0.47922 0.33709 0.20451 0.11254 0.39420 85 2S -0.00588 0.05942 -0.10887 -0.03221 -0.03072 86 11 H 1S 0.14306 -0.20238 -0.32116 -0.17182 -0.42160 87 2S -0.08464 -0.11585 -0.01011 0.13081 0.00916 88 12 C 1S -0.05604 0.01474 -0.02565 0.06871 0.01109 89 2S -0.62158 0.01262 -0.20876 0.44371 0.04873 90 2PX 0.09878 -0.00957 -0.02769 0.02712 -0.02165 91 2PY 0.02416 -0.01119 0.01117 -0.03409 -0.03791 92 2PZ -0.01664 -0.01532 -0.05701 -0.04679 0.01741 93 3S 2.84668 -0.24952 1.05642 -2.32987 -0.25545 94 3PX -0.34193 -0.10930 -0.10865 0.70075 -0.01732 95 3PY 1.03931 -0.09841 0.77032 -0.89163 -0.29535 96 3PZ -0.23639 0.57642 -0.21600 -0.09393 0.33584 97 4XX -0.13818 0.07175 0.12011 -0.25970 0.03032 98 4YY 0.10779 0.07749 0.00039 -0.26824 -0.02886 99 4ZZ 0.10466 -0.11204 -0.13358 0.59277 0.02069 100 4XY -0.16510 -0.04381 -0.03928 0.29749 -0.08187 101 4XZ -0.19763 0.31858 -0.12914 -0.11667 0.16661 102 4YZ 0.13266 -0.01271 0.67497 0.30916 -0.61082 103 13 H 1S -0.40402 0.28513 -0.30385 -0.23481 0.31228 104 2S -0.03062 0.07791 0.08271 0.03778 -0.05445 105 14 H 1S -0.07880 -0.12321 0.43245 0.24430 -0.40145 106 2S 0.08913 -0.09793 0.05053 -0.12500 -0.01159 91 92 93 94 95 V V V V V Eigenvalues -- 2.38394 2.47482 2.48876 2.56884 2.57971 1 1 C 1S -0.01272 0.01334 -0.06005 -0.03259 0.00758 2 2S -0.04931 0.04903 -0.29347 -0.14189 0.03079 3 2PX 0.04502 -0.10346 0.08695 0.07428 -0.03242 4 2PY 0.02474 -0.00120 0.01700 -0.03489 -0.00035 5 2PZ 0.10226 0.01030 -0.00319 -0.00866 -0.07010 6 3S 0.18573 -0.33597 2.05926 1.65613 -0.37221 7 3PX -0.08839 -0.39112 0.18213 0.91003 -0.11529 8 3PY -0.01436 0.24933 -1.16369 -0.45929 0.08930 9 3PZ 0.10211 -0.02635 -0.01359 -0.00284 -0.09118 10 4XX 0.03042 -0.41658 0.22487 0.40063 -0.04903 11 4YY 0.06846 0.42373 0.12049 -0.16889 -0.00258 12 4ZZ -0.13727 0.00504 -0.43790 -0.19943 0.05523 13 4XY -0.01379 -0.13526 0.23352 -0.43130 0.08240 14 4XZ -0.25427 0.00380 0.02194 0.08486 0.57323 15 4YZ -0.31449 -0.03112 0.00602 0.04422 0.35173 16 2 C 1S 0.00680 -0.05116 0.01498 0.02779 -0.00738 17 2S -0.00145 -0.28715 0.08755 0.06860 -0.02411 18 2PX 0.02086 -0.12688 0.15353 0.18519 -0.00580 19 2PY -0.01014 0.12378 -0.14406 -0.05648 -0.01432 20 2PZ 0.11078 -0.00559 -0.01340 0.00882 0.05648 21 3S 0.17400 1.64469 -0.07762 -1.35251 0.33629 22 3PX -0.03048 -0.46422 0.71679 0.88524 -0.19125 23 3PY -0.08819 -0.79114 0.02002 -0.07322 -0.06239 24 3PZ 0.14164 0.02531 0.00691 0.02129 0.08649 25 4XX -0.05794 0.11745 -0.20202 -0.48755 0.08251 26 4YY 0.00770 0.15686 0.29181 0.34124 -0.03261 27 4ZZ 0.07553 -0.37608 -0.01810 0.12365 -0.04256 28 4XY 0.08600 -0.01696 0.40023 -0.21646 0.02608 29 4XZ 0.22873 0.03538 -0.02748 0.05090 0.41816 30 4YZ -0.53157 -0.00472 0.06050 -0.06650 -0.47978 31 3 C 1S 0.01581 0.00116 0.07062 0.02446 0.00309 32 2S 0.15801 0.19283 0.20146 -0.22851 0.05403 33 2PX -0.01609 -0.01668 0.12185 0.19472 -0.01749 34 2PY 0.06852 -0.11599 0.21764 -0.04224 -0.01097 35 2PZ -0.07991 0.01374 0.01372 -0.00828 -0.08486 36 3S -0.68911 -1.06689 -1.62573 -0.29416 -0.21124 37 3PX 0.40278 0.57535 0.51048 -0.23576 0.14380 38 3PY 0.08922 -0.22656 -0.07715 0.43217 -0.01362 39 3PZ -0.10195 -0.05811 -0.02326 -0.01646 -0.07261 40 4XX -0.06500 -0.47383 -0.22989 -0.02205 0.00859 41 4YY -0.03118 0.27120 -0.21340 -0.15804 -0.02923 42 4ZZ 0.10563 0.07534 0.57774 0.16170 0.02836 43 4XY -0.03342 -0.00851 -0.04897 -0.27815 0.03447 44 4XZ 0.18448 -0.04550 -0.02501 0.00714 0.08548 45 4YZ -0.65956 -0.02920 0.08648 -0.07517 -0.55304 46 4 C 1S -0.00228 0.05390 -0.00557 0.01577 -0.00049 47 2S -0.06259 0.19147 0.13948 0.27302 -0.02565 48 2PX -0.02228 -0.03873 -0.09671 0.15117 -0.02074 49 2PY 0.00437 0.31464 -0.29491 0.00836 -0.01582 50 2PZ -0.03025 -0.01751 -0.01301 0.01317 0.07833 51 3S 0.16416 -1.37180 -1.18487 -0.75767 0.06566 52 3PX 0.08666 -0.39063 -0.72760 -0.68772 0.10140 53 3PY -0.21550 0.43898 -0.21129 0.01385 0.10454 54 3PZ -0.07365 0.06565 0.02083 -0.00031 0.05910 55 4XX -0.07713 -0.27791 -0.34638 0.01554 0.02585 56 4YY 0.05743 -0.18189 0.14713 -0.00636 -0.03674 57 4ZZ 0.01449 0.47340 0.01833 0.12180 -0.00610 58 4XY 0.06043 0.21940 0.11980 -0.10106 0.00446 59 4XZ -0.20239 -0.05830 -0.02681 0.03363 0.24328 60 4YZ -0.58930 -0.00589 0.06678 0.07982 0.60971 61 5 H 1S -0.07021 -0.28490 0.01835 -0.07526 0.03791 62 2S 0.00031 -0.03108 0.28401 0.18159 -0.02972 63 6 H 1S -0.02501 -0.05602 -0.32680 0.11662 -0.02081 64 2S 0.01764 0.23052 -0.07163 -0.16103 0.04588 65 7 H 1S 0.01535 0.20117 0.15292 0.04781 -0.00518 66 2S -0.08998 -0.23006 -0.10423 0.03545 -0.02147 67 8 H 1S 0.05361 0.19134 0.12835 -0.05142 -0.00265 68 2S 0.00033 -0.15361 -0.22952 -0.04551 0.00450 69 9 C 1S 0.01856 -0.05148 0.01970 -0.05061 -0.00075 70 2S 0.18225 -0.11822 0.02449 -0.15303 0.00276 71 2PX 0.00276 0.00984 -0.05295 0.05518 -0.01389 72 2PY 0.00225 0.14773 -0.02352 0.01742 0.00169 73 2PZ -0.02273 -0.02662 -0.00617 0.00390 0.02724 74 3S -0.78303 1.26289 -0.27177 1.37285 -0.01082 75 3PX -0.13482 0.03980 -0.05170 0.88709 -0.17252 76 3PY -0.06465 0.71987 -0.06528 -0.10066 0.04014 77 3PZ -0.02369 -0.19802 -0.07986 0.03390 0.09122 78 4XX -0.06616 -0.13712 -0.16722 0.55440 -0.09650 79 4YY 0.04095 0.58460 -0.00686 -0.39415 0.04032 80 4ZZ 0.00868 -0.55987 0.22798 -0.30976 0.06182 81 4XY 0.00507 -0.09802 0.41802 -0.16794 0.02343 82 4XZ 0.02527 0.19253 0.07679 -0.01622 -0.15345 83 4YZ -0.38115 0.16456 0.16500 0.02132 0.26327 84 10 H 1S 0.01016 0.30548 -0.00521 0.02255 -0.06235 85 2S 0.08668 -0.08653 0.03328 -0.02969 -0.03998 86 11 H 1S 0.17605 -0.13502 -0.23314 0.04273 -0.05891 87 2S -0.00808 0.04189 0.09841 -0.00275 0.02823 88 12 C 1S -0.02609 0.00178 -0.05543 0.02210 -0.01155 89 2S -0.22897 0.01427 -0.15163 0.11950 -0.02291 90 2PX 0.01913 0.03686 0.02627 0.12926 -0.01083 91 2PY 0.02433 -0.00044 0.11422 0.05493 0.00082 92 2PZ -0.02777 0.01232 0.02182 0.00831 -0.01391 93 3S 0.97837 0.05191 1.20416 -0.68183 0.28578 94 3PX -0.08198 -0.00303 0.02981 1.03550 -0.07469 95 3PY 0.30762 0.01656 0.67077 0.16023 0.04415 96 3PZ -0.16057 0.19487 0.08962 -0.00227 -0.07403 97 4XX 0.02923 -0.28466 0.19089 -0.53617 0.05318 98 4YY 0.01844 0.26084 0.25035 0.51616 -0.07206 99 4ZZ -0.04221 0.02515 -0.58194 0.10785 -0.01922 100 4XY 0.04216 -0.15713 0.36065 0.44101 -0.03567 101 4XZ -0.21960 0.07466 0.09945 -0.01656 -0.18406 102 4YZ 0.02394 -0.25758 -0.07241 -0.03312 -0.09968 103 13 H 1S -0.17165 0.12322 0.24415 0.01560 -0.05458 104 2S -0.05189 0.01551 -0.08758 -0.00779 -0.02755 105 14 H 1S 0.05225 -0.27237 0.01471 -0.04378 -0.01101 106 2S -0.00249 0.08444 0.01545 0.05189 0.01568 96 97 98 99 100 V V V V V Eigenvalues -- 2.64519 2.69370 2.72803 2.96059 3.15532 1 1 C 1S -0.10588 -0.00571 -0.04102 -0.00728 -0.07629 2 2S -0.61368 -0.14231 0.18399 -0.21770 0.05747 3 2PX -0.05596 0.42449 -0.17736 0.37501 -0.07728 4 2PY -0.10333 0.24547 -0.36444 0.32127 -0.14209 5 2PZ -0.00461 0.00197 -0.00373 0.00327 -0.00006 6 3S 5.59568 -0.02997 1.79829 -0.41920 2.41627 7 3PX 0.98330 0.36525 -0.38018 1.76020 0.69932 8 3PY -3.10196 0.14561 -0.61902 0.64692 -1.20396 9 3PZ 0.01238 -0.01329 0.01033 0.01270 0.00971 10 4XX 0.20302 -0.15744 -0.08845 0.33223 0.65818 11 4YY 0.50129 -0.03300 0.46950 -0.50175 -0.48897 12 4ZZ -0.70549 0.08020 -0.31962 0.06093 -0.37924 13 4XY -0.08247 -0.37825 0.33603 -0.69315 0.44862 14 4XZ 0.03505 0.02121 0.00649 0.00526 0.00995 15 4YZ 0.01436 0.01126 0.00495 -0.00492 0.00517 16 2 C 1S 0.09987 0.03638 -0.02517 0.01272 0.07969 17 2S 0.54590 -0.03734 0.23541 0.17503 -0.11479 18 2PX 0.00429 -0.25102 0.07729 0.25173 -0.01701 19 2PY 0.13349 0.38291 -0.38550 -0.38885 0.15142 20 2PZ 0.00017 -0.00286 0.00432 0.00301 0.00026 21 3S -5.57731 -1.66094 0.98500 0.24202 -2.37151 22 3PX 1.82758 0.33214 0.62283 1.43776 1.02722 23 3PY 2.43077 0.65801 -0.62084 -1.12166 0.81195 24 3PZ 0.00806 0.01597 -0.00529 0.01664 0.00619 25 4XX -0.25577 -0.23381 -0.35206 -0.57944 -0.25117 26 4YY -0.41027 -0.14318 0.63992 0.73599 0.12304 27 4ZZ 0.65853 0.31939 -0.22012 -0.02498 0.39359 28 4XY -0.17659 0.44778 -0.19980 -0.25964 0.74009 29 4XZ -0.00459 0.00772 0.00346 -0.00529 -0.00785 30 4YZ -0.00005 -0.00912 -0.00812 -0.00442 0.00887 31 3 C 1S -0.07149 -0.06881 -0.00176 -0.00268 -0.05162 32 2S -0.49206 0.05009 -0.16004 -0.24130 0.07738 33 2PX -0.08787 -0.13485 0.13725 0.16691 -0.05478 34 2PY 0.21878 0.26845 -0.44287 -0.42307 0.26660 35 2PZ -0.00540 -0.00057 -0.00201 0.00216 -0.00126 36 3S 4.73202 1.98395 -0.50118 -0.66785 1.95724 37 3PX -2.42257 -0.85124 -0.05626 -0.19472 -1.00937 38 3PY 0.53905 0.25216 -1.17745 -1.51221 -0.12180 39 3PZ -0.03108 -0.03674 0.02744 -0.00388 -0.01202 40 4XX 0.41013 -0.38782 -0.05685 0.08654 -0.39269 41 4YY 0.13493 0.76608 -0.14864 -0.26580 0.57631 42 4ZZ -0.47781 -0.49424 0.08403 0.06855 -0.28432 43 4XY -0.18588 -0.00310 0.80237 0.67448 0.14453 44 4XZ 0.02498 0.00338 -0.00449 0.00166 -0.00053 45 4YZ 0.01380 -0.01761 -0.00524 0.00855 0.00220 46 4 C 1S 0.07204 -0.07442 0.01488 -0.00251 0.06928 47 2S 0.42126 0.22274 -0.07142 0.23365 -0.13343 48 2PX -0.19729 0.21968 -0.23232 0.28848 -0.11756 49 2PY -0.14752 0.04503 -0.37008 0.40642 -0.17440 50 2PZ -0.00300 -0.00043 0.00335 0.00033 -0.00051 51 3S -5.17464 1.36799 -0.98940 0.68905 -2.40683 52 3PX -2.38170 0.32212 -0.61804 0.35594 -0.91172 53 3PY 0.34661 -0.17013 -1.06463 1.69923 0.53829 54 3PZ -0.04300 0.02986 -0.03299 0.00301 -0.01812 55 4XX -0.37020 -0.37595 -0.41580 0.26257 0.51459 56 4YY -0.17860 0.72462 0.19117 -0.07212 -0.67462 57 4ZZ 0.47006 -0.52103 0.17834 -0.10439 0.37192 58 4XY -0.03752 0.28698 -0.72321 0.72417 -0.17683 59 4XZ -0.01024 0.00750 0.00116 0.00021 0.00116 60 4YZ 0.06126 0.03122 0.00192 0.01086 0.00316 61 5 H 1S -0.19751 -0.08078 -0.16109 0.00678 0.29073 62 2S 0.82157 0.01195 0.15796 0.00006 0.15382 63 6 H 1S 0.21150 -0.07343 -0.05474 0.03552 -0.26953 64 2S -0.74215 -0.10597 0.05899 -0.01875 -0.12596 65 7 H 1S -0.14468 0.14054 0.08702 0.02602 0.15519 66 2S 0.53877 0.04976 -0.06039 0.01186 0.08322 67 8 H 1S 0.12146 0.11667 0.06246 -0.01985 -0.15892 68 2S -0.44340 -0.03897 -0.09201 -0.00604 -0.02787 69 9 C 1S -0.05171 0.02553 0.02468 -0.00645 -0.05610 70 2S -0.44323 -0.10914 -0.15304 0.01043 -0.03853 71 2PX -0.04793 0.12499 0.01027 -0.03508 -0.06946 72 2PY 0.15190 -0.24501 -0.15633 0.13517 0.21738 73 2PZ -0.00934 0.01366 0.00456 -0.00419 -0.00124 74 3S 2.94321 -0.37356 -0.38871 0.69833 1.70630 75 3PX 0.63396 0.22228 0.29668 -0.55458 0.16124 76 3PY 1.20096 -0.49112 -0.26534 0.78393 0.69202 77 3PZ 0.10160 -0.07899 0.08478 -0.01227 0.04314 78 4XX -0.13755 0.21196 0.24776 -0.32990 -0.09375 79 4YY 0.30868 -0.40205 -0.31057 0.38530 0.19769 80 4ZZ -0.11645 0.23612 0.14251 0.00173 -0.23465 81 4XY 0.17773 0.29219 0.00695 0.08534 -0.30475 82 4XZ -0.03167 0.00446 -0.04544 0.00582 -0.01936 83 4YZ 0.04524 0.06041 -0.04132 0.01841 -0.01941 84 10 H 1S -0.12700 -0.04869 -0.06803 -0.01495 -0.02015 85 2S -0.01625 0.03121 -0.00979 0.02354 -0.05005 86 11 H 1S -0.13364 -0.09763 0.06735 -0.06216 0.03213 87 2S 0.12992 -0.04634 -0.02512 0.05517 -0.01475 88 12 C 1S 0.04403 0.04291 0.05142 0.00988 0.04349 89 2S 0.38919 0.06512 -0.06648 -0.00165 0.10765 90 2PX -0.06721 -0.13035 -0.05315 -0.08319 -0.08185 91 2PY -0.09413 -0.12260 -0.14629 -0.08862 -0.10508 92 2PZ -0.00193 -0.00962 -0.00289 -0.00369 0.00184 93 3S -2.60468 -1.04233 -0.99071 -0.54258 -1.45637 94 3PX 0.20459 0.06563 -0.24937 -0.76100 -0.05317 95 3PY -1.15268 -0.45572 -0.32425 -0.50727 -0.55695 96 3PZ 0.03861 0.10285 -0.06636 0.00658 0.02795 97 4XX 0.18498 -0.19887 -0.00994 0.25140 -0.12641 98 4YY -0.28595 0.03511 -0.11028 -0.29227 0.04946 99 4ZZ 0.05807 0.26585 0.29459 0.01541 0.16466 100 4XY -0.00437 -0.24166 -0.31519 -0.22591 -0.26857 101 4XZ 0.03300 -0.00030 -0.02515 0.00332 0.01304 102 4YZ 0.02005 -0.05790 0.03220 0.00371 -0.02198 103 13 H 1S 0.12489 -0.00790 -0.07726 0.02065 0.02600 104 2S -0.01559 0.05232 0.02832 -0.02069 0.05388 105 14 H 1S 0.13092 -0.08747 0.01959 0.03563 -0.02631 106 2S -0.08494 -0.03101 0.01033 -0.04869 0.04224 101 102 103 104 105 V V V V V Eigenvalues -- 4.04984 4.13681 4.17253 4.33542 4.37533 1 1 C 1S -0.22478 -0.25927 -0.10221 0.06455 0.23680 2 2S 1.50585 1.51482 0.81652 -0.27960 -1.39658 3 2PX 0.01411 0.07591 -0.15979 -0.15587 0.00961 4 2PY -0.04912 0.13693 -0.11810 -0.15234 -0.11429 5 2PZ 0.00034 0.00047 -0.00037 -0.00184 0.00137 6 3S 0.66026 0.97938 -0.12451 -0.61035 -1.52609 7 3PX 0.04172 -0.08974 0.13005 0.08286 -0.02763 8 3PY -0.05704 -0.15505 0.24018 0.16946 0.30128 9 3PZ -0.00125 0.00109 -0.00448 0.00910 -0.00882 10 4XX -0.77559 -0.92179 -0.46192 0.31208 1.09731 11 4YY -0.90651 -1.08896 -0.34099 0.32291 0.93952 12 4ZZ -0.87029 -1.00367 -0.41787 0.21325 0.88451 13 4XY -0.01542 -0.09500 0.10471 0.14627 0.06218 14 4XZ 0.00047 0.00162 0.00004 0.00060 0.00414 15 4YZ 0.00051 -0.00135 0.00288 -0.00039 0.00376 16 2 C 1S -0.22448 -0.22293 0.15424 0.08968 -0.23572 17 2S 1.58349 1.21930 -1.07865 -0.43762 1.39745 18 2PX -0.01502 -0.06730 -0.10206 0.09148 0.03642 19 2PY -0.05976 0.19804 0.10123 -0.18488 0.10411 20 2PZ -0.00014 -0.00072 -0.00022 0.00179 0.00131 21 3S 0.28743 1.05307 -0.13074 -0.76687 1.45811 22 3PX 0.09344 0.01430 0.05553 -0.02498 -0.12599 23 3PY 0.14493 -0.27819 -0.18100 0.21587 -0.25293 24 3PZ 0.00321 -0.00296 -0.00336 -0.00912 -0.00864 25 4XX -0.82839 -0.72867 0.67252 0.35117 -1.05064 26 4YY -0.89743 -0.98905 0.52896 0.48794 -0.97803 27 4ZZ -0.87674 -0.85570 0.61662 0.30957 -0.87995 28 4XY -0.03432 0.05247 0.01825 -0.10559 0.11507 29 4XZ -0.00003 0.00188 0.00039 0.00083 -0.00271 30 4YZ -0.00099 0.00204 0.00222 0.00018 0.00489 31 3 C 1S -0.19087 0.15103 0.26989 -0.26757 0.01188 32 2S 1.30407 -0.77827 -1.65567 1.61371 0.02781 33 2PX -0.05451 -0.07654 -0.05490 0.13177 -0.04150 34 2PY 0.05636 0.20658 -0.02882 -0.08258 0.16864 35 2PZ 0.00207 -0.00470 -0.00338 -0.00181 -0.00743 36 3S 0.43705 -0.86313 -1.04055 1.59085 -0.19300 37 3PX 0.02483 0.16313 0.19403 -0.26686 -0.00330 38 3PY 0.02628 -0.22400 -0.05186 0.00624 -0.30426 39 3PZ -0.00350 0.00633 0.01008 0.01398 0.01670 40 4XX -0.71883 0.54043 1.01552 -1.04423 0.02426 41 4YY -0.69164 0.64942 1.04246 -1.28897 0.12096 42 4ZZ -0.73709 0.55611 1.05176 -1.00636 0.01960 43 4XY 0.02758 -0.18192 -0.00956 -0.02696 -0.11329 44 4XZ -0.00005 0.00077 0.00034 -0.00250 0.00178 45 4YZ 0.00092 -0.00224 -0.00022 -0.00127 0.00061 46 4 C 1S -0.15640 0.05946 -0.31002 -0.26970 -0.02880 47 2S 1.16506 -0.24317 1.86299 1.61007 0.07651 48 2PX 0.08130 0.11009 -0.07103 -0.15214 -0.08790 49 2PY 0.03181 0.19843 -0.00775 0.00423 -0.16911 50 2PZ -0.00152 0.00298 -0.00509 0.00142 -0.00791 51 3S -0.00528 -0.42248 1.23214 1.56911 0.23126 52 3PX -0.21122 -0.11371 0.24747 0.24585 0.11890 53 3PY 0.07266 -0.20712 0.05225 -0.11032 0.35646 54 3PZ -0.00163 -0.00076 0.01201 -0.01463 0.01746 55 4XX -0.61337 0.29846 -1.17529 -1.03135 -0.15173 56 4YY -0.57855 0.19000 -1.19706 -1.34140 -0.10095 57 4ZZ -0.60418 0.19869 -1.19049 -1.01264 -0.08384 58 4XY 0.00279 0.15955 -0.07658 -0.06979 -0.11745 59 4XZ -0.00065 0.00113 -0.00083 -0.00150 -0.00163 60 4YZ -0.00011 0.00182 -0.00066 0.00252 0.00170 61 5 H 1S 0.11557 0.11077 0.03840 -0.01528 -0.06505 62 2S -0.18200 -0.17006 -0.11593 0.04118 0.14187 63 6 H 1S 0.10265 0.08528 -0.05485 -0.02999 0.06403 64 2S -0.23967 -0.11353 0.12810 0.06281 -0.14012 65 7 H 1S 0.06037 -0.04639 -0.07617 0.04743 -0.00532 66 2S -0.14507 0.07961 0.12838 -0.15394 0.01268 67 8 H 1S 0.04497 -0.01896 0.08021 0.03925 0.00948 68 2S -0.16691 0.04538 -0.15131 -0.13785 -0.01615 69 9 C 1S -0.15969 0.20501 -0.16538 0.19269 -0.27325 70 2S 0.92287 -1.14449 0.91786 -1.13243 1.39902 71 2PX 0.00345 -0.00175 -0.01969 -0.01556 -0.00022 72 2PY 0.05134 0.03119 0.07279 0.12566 -0.02804 73 2PZ -0.00972 0.01113 -0.01250 0.00062 -0.00850 74 3S 0.70919 -0.84985 0.56221 -1.15203 1.91995 75 3PX -0.04401 0.07355 -0.10619 0.04463 0.12070 76 3PY 0.02698 -0.03693 -0.16829 -0.18043 0.07876 77 3PZ 0.06727 -0.08027 0.06351 0.00179 0.06158 78 4XX -0.54504 0.68111 -0.63815 0.69099 -1.04509 79 4YY -0.56266 0.80855 -0.47340 0.96132 -0.99072 80 4ZZ -0.62404 0.81835 -0.64657 0.74461 -0.99804 81 4XY -0.04612 0.02481 -0.07321 -0.07409 0.02187 82 4XZ -0.00209 0.00137 -0.00874 -0.00198 -0.01461 83 4YZ -0.01189 0.01498 -0.00883 -0.00038 -0.00002 84 10 H 1S 0.04418 -0.05940 0.04840 -0.04426 0.00698 85 2S -0.20688 0.24846 -0.28195 0.16193 -0.32247 86 11 H 1S 0.06624 -0.08746 0.06415 -0.04233 0.03114 87 2S -0.15515 0.19109 -0.21822 0.18166 -0.27704 88 12 C 1S -0.17346 0.24753 0.06671 0.20330 0.26759 89 2S 1.04974 -1.40951 -0.34515 -1.19867 -1.37521 90 2PX 0.00929 0.00171 -0.03072 0.03053 0.01004 91 2PY 0.03795 0.01118 -0.04291 0.07337 0.02468 92 2PZ 0.01129 -0.01489 -0.00769 -0.00124 -0.00830 93 3S 0.56481 -0.91431 -0.18252 -1.15805 -1.84840 94 3PX 0.07428 -0.07919 0.00999 -0.11528 0.10698 95 3PY -0.10010 0.08189 0.16156 -0.14474 -0.10928 96 3PZ -0.06786 0.09424 0.02943 0.00326 0.05976 97 4XX -0.59159 0.85612 0.25009 0.78868 1.03677 98 4YY -0.65241 0.93804 0.15703 0.89687 0.95937 99 4ZZ -0.69206 0.99269 0.26082 0.78647 0.98045 100 4XY 0.04533 -0.01361 -0.10542 0.13041 -0.00243 101 4XZ 0.00387 -0.00292 0.00607 -0.00064 0.01352 102 4YZ 0.01207 -0.01683 -0.00510 0.00001 -0.00531 103 13 H 1S 0.06291 -0.07883 -0.02426 -0.04365 -0.00740 104 2S -0.24057 0.32724 0.15861 0.17544 0.31280 105 14 H 1S 0.08026 -0.10642 -0.02627 -0.04522 -0.03102 106 2S -0.18706 0.25258 0.11546 0.19125 0.26844 106 V Eigenvalues -- 4.60940 1 1 C 1S 0.22297 2 2S -1.09183 3 2PX -0.07031 4 2PY -0.18888 5 2PZ -0.00126 6 3S -2.72466 7 3PX -0.35291 8 3PY 1.02825 9 3PZ 0.00018 10 4XX 1.09679 11 4YY 0.86588 12 4ZZ 0.76752 13 4XY 0.14538 14 4XZ 0.00152 15 4YZ -0.00135 16 2 C 1S -0.21845 17 2S 1.11087 18 2PX -0.00616 19 2PY 0.17283 20 2PZ -0.00153 21 3S 2.69313 22 3PX -0.64056 23 3PY -0.79816 24 3PZ 0.00197 25 4XX -0.99661 26 4YY -0.94280 27 4ZZ -0.75336 28 4XY 0.18718 29 4XZ -0.00225 30 4YZ -0.00069 31 3 C 1S 0.18487 32 2S -0.85562 33 2PX -0.12827 34 2PY 0.14204 35 2PZ 0.00414 36 3S -2.53568 37 3PX 0.97549 38 3PY -0.08653 39 3PZ -0.00136 40 4XX 0.64849 41 4YY 0.96973 42 4ZZ 0.63119 43 4XY 0.00904 44 4XZ -0.00227 45 4YZ -0.00414 46 4 C 1S -0.19642 47 2S 0.95113 48 2PX -0.16490 49 2PY -0.06620 50 2PZ 0.00499 51 3S 2.77019 52 3PX 0.89504 53 3PY -0.24551 54 3PZ 0.00118 55 4XX -0.72513 56 4YY -1.06792 57 4ZZ -0.66787 58 4XY -0.10875 59 4XZ 0.00143 60 4YZ -0.00615 61 5 H 1S -0.07678 62 2S -0.05075 63 6 H 1S 0.08019 64 2S 0.02458 65 7 H 1S -0.04267 66 2S -0.04683 67 8 H 1S 0.03154 68 2S 0.00216 69 9 C 1S 0.24404 70 2S -1.08060 71 2PX -0.01584 72 2PY 0.09437 73 2PZ 0.00372 74 3S -2.74849 75 3PX -0.43762 76 3PY -0.48038 77 3PZ -0.06150 78 4XX 0.88728 79 4YY 1.00122 80 4ZZ 0.82425 81 4XY -0.11642 82 4XZ 0.01723 83 4YZ -0.00562 84 10 H 1S 0.05328 85 2S 0.21189 86 11 H 1S 0.02130 87 2S 0.17065 88 12 C 1S -0.22818 89 2S 1.03091 90 2PX -0.02304 91 2PY -0.04301 92 2PZ 0.00150 93 3S 2.55107 94 3PX -0.25091 95 3PY 0.53294 96 3PZ -0.04215 97 4XX -0.89435 98 4YY -0.84280 99 4ZZ -0.76805 100 4XY -0.09072 101 4XZ -0.01725 102 4YZ 0.00006 103 13 H 1S -0.05193 104 2S -0.18872 105 14 H 1S -0.02400 106 2S -0.16721 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05237 2 2S -0.06276 0.32622 3 2PX 0.00734 -0.01197 0.39290 4 2PY 0.00034 -0.00541 0.01085 0.42508 5 2PZ 0.00096 -0.00291 0.00292 0.00389 0.34411 6 3S -0.15903 0.24442 0.03767 0.03932 0.00432 7 3PX -0.00364 0.00372 0.13829 0.00264 0.00288 8 3PY -0.01028 0.03721 -0.01538 0.10032 -0.00346 9 3PZ 0.00054 -0.00208 0.00051 0.00325 0.23482 10 4XX -0.01705 -0.00373 0.01359 -0.00481 -0.00013 11 4YY -0.02060 0.00367 -0.01101 0.01376 0.00050 12 4ZZ -0.01123 -0.01590 0.00134 -0.00067 -0.00002 13 4XY 0.00128 -0.00158 -0.00777 -0.01668 0.00004 14 4XZ -0.00009 0.00017 0.00035 -0.00006 -0.00787 15 4YZ 0.00005 -0.00007 0.00007 0.00006 -0.01029 16 2 C 1S 0.01268 -0.02441 -0.06776 0.01214 -0.00006 17 2S -0.02432 0.04110 0.14178 -0.01868 0.00081 18 2PX 0.06412 -0.13224 -0.29657 0.04684 -0.00238 19 2PY -0.01031 0.02754 0.05543 -0.00696 0.00043 20 2PZ -0.00003 -0.00067 -0.00236 0.00033 0.06931 21 3S -0.00522 0.03491 0.13578 -0.07713 -0.01002 22 3PX 0.01243 -0.03978 -0.09306 0.02536 0.00305 23 3PY 0.00307 -0.01242 0.04235 0.03860 0.00481 24 3PZ -0.00035 0.00018 -0.00003 0.00010 0.03168 25 4XX -0.00670 0.01161 0.00597 -0.00506 0.00016 26 4YY 0.00194 -0.00497 -0.00883 0.00447 -0.00001 27 4ZZ 0.00139 -0.00339 -0.00440 0.00182 -0.00015 28 4XY 0.00211 -0.00348 -0.00484 -0.00939 -0.00011 29 4XZ -0.00016 0.00033 0.00020 -0.00025 -0.01098 30 4YZ 0.00004 -0.00008 0.00000 0.00000 0.00221 31 3 C 1S -0.00327 0.00860 0.01427 -0.00793 -0.00013 32 2S 0.00728 -0.01725 -0.03631 0.01703 -0.00077 33 2PX -0.01021 0.02390 0.03405 -0.01182 0.00082 34 2PY 0.00844 -0.02705 -0.03455 0.02182 0.00007 35 2PZ -0.00061 0.00121 -0.00017 -0.00154 -0.02896 36 3S 0.00551 -0.02454 -0.00732 0.07566 0.01233 37 3PX -0.00304 0.01422 -0.00891 -0.01888 -0.00738 38 3PY 0.00543 -0.01493 -0.02483 0.02981 -0.00068 39 3PZ -0.00066 0.00133 -0.00082 -0.00245 -0.03879 40 4XX -0.00141 0.00319 0.00891 -0.00144 0.00034 41 4YY 0.00115 -0.00207 -0.00449 -0.00024 -0.00010 42 4ZZ -0.00022 0.00065 0.00023 -0.00022 -0.00020 43 4XY 0.00133 -0.00237 -0.00765 0.00163 0.00000 44 4XZ -0.00001 0.00001 0.00016 0.00003 -0.00224 45 4YZ -0.00008 0.00011 0.00010 -0.00006 0.00163 46 4 C 1S 0.02147 -0.04345 0.05678 0.07047 -0.00224 47 2S -0.04312 0.07574 -0.11590 -0.13754 0.00468 48 2PX -0.05850 0.11850 -0.10474 -0.17252 -0.00147 49 2PY -0.06456 0.13292 -0.16711 -0.16770 -0.01276 50 2PZ -0.00017 0.00001 -0.00344 -0.00196 0.31736 51 3S -0.00731 0.04383 -0.08168 -0.14491 0.00728 52 3PX -0.01115 0.03919 -0.02801 -0.06066 -0.00645 53 3PY -0.01055 0.02733 -0.06018 -0.03352 -0.00822 54 3PZ 0.00083 -0.00183 -0.00051 0.00122 0.21923 55 4XX -0.00003 -0.00086 0.01172 -0.00473 -0.00025 56 4YY -0.00192 0.00256 -0.00664 0.01152 -0.00093 57 4ZZ 0.00232 -0.00508 0.00433 0.00633 0.00026 58 4XY -0.00528 0.01081 -0.00470 -0.00922 -0.00065 59 4XZ -0.00007 0.00011 -0.00007 -0.00025 0.01024 60 4YZ 0.00002 -0.00017 -0.00005 0.00023 0.01295 61 5 H 1S -0.06176 0.11783 -0.08046 0.25212 0.00152 62 2S -0.01463 0.02907 -0.06934 0.23155 0.00594 63 6 H 1S 0.01180 -0.02404 -0.05182 -0.01238 -0.00055 64 2S 0.01193 -0.01955 -0.09056 -0.03247 -0.00145 65 7 H 1S -0.00806 0.01770 0.04108 -0.00697 0.00096 66 2S -0.01113 0.02321 0.07809 -0.01425 0.00329 67 8 H 1S 0.01372 -0.03067 0.03742 0.01822 -0.00013 68 2S 0.01766 -0.03462 0.08427 0.02461 -0.00317 69 9 C 1S -0.00310 0.00681 -0.00310 -0.01306 0.00127 70 2S 0.00805 -0.01624 0.00896 0.03119 -0.00162 71 2PX 0.00178 -0.00607 0.00539 0.00116 0.00438 72 2PY 0.01552 -0.03984 0.02156 0.05460 0.00469 73 2PZ -0.00159 0.00534 -0.00246 -0.00573 -0.04694 74 3S 0.00286 -0.01486 -0.01063 0.07410 -0.00882 75 3PX -0.00143 -0.00163 0.00286 -0.00869 0.00957 76 3PY 0.00740 -0.02195 0.00247 0.05005 0.01348 77 3PZ -0.00247 0.00571 -0.00592 -0.00996 -0.02607 78 4XX 0.00083 -0.00155 0.00195 0.00247 0.00035 79 4YY -0.00104 0.00192 -0.00304 -0.00581 0.00250 80 4ZZ -0.00033 0.00114 -0.00119 -0.00071 -0.00259 81 4XY -0.00147 0.00336 -0.00365 -0.00539 -0.00001 82 4XZ 0.00008 -0.00018 -0.00004 0.00001 0.00257 83 4YZ 0.00000 0.00001 -0.00022 -0.00008 0.01446 84 10 H 1S -0.00304 0.00986 -0.00782 -0.00854 -0.05507 85 2S -0.00487 0.01323 -0.00824 -0.02082 -0.08033 86 11 H 1S -0.00475 0.01241 -0.01247 -0.01646 0.04613 87 2S -0.00630 0.01439 -0.01725 -0.03024 0.07555 88 12 C 1S -0.00333 0.00632 0.00471 -0.00645 -0.00011 89 2S 0.00562 -0.01266 -0.00951 0.01351 0.00113 90 2PX -0.00459 0.01228 -0.02509 -0.02137 -0.00276 91 2PY 0.00971 -0.01668 -0.02769 0.01572 -0.00043 92 2PZ 0.00116 -0.00137 -0.00300 0.00109 -0.00266 93 3S 0.01647 -0.02613 -0.03350 0.02322 -0.00423 94 3PX -0.00435 0.00922 -0.02518 -0.01551 -0.00165 95 3PY 0.00643 -0.00814 -0.02761 -0.00067 -0.01045 96 3PZ 0.00094 -0.00136 0.00042 0.00292 0.01082 97 4XX -0.00001 0.00015 0.00152 0.00084 -0.00002 98 4YY 0.00004 -0.00036 -0.00163 -0.00016 0.00029 99 4ZZ -0.00047 0.00057 0.00015 -0.00021 -0.00026 100 4XY 0.00003 0.00026 -0.00214 -0.00054 -0.00022 101 4XZ 0.00005 -0.00015 0.00015 0.00027 0.00055 102 4YZ -0.00006 0.00014 -0.00012 -0.00030 -0.00060 103 13 H 1S -0.00181 0.00220 0.00095 -0.00317 -0.00323 104 2S -0.00352 0.00607 0.00619 -0.00651 -0.00619 105 14 H 1S -0.00147 0.00172 0.00262 -0.00231 0.00393 106 2S -0.00258 0.00439 0.00198 -0.00660 -0.00158 6 7 8 9 10 6 3S 0.22252 7 3PX 0.02378 0.05395 8 3PY 0.02760 -0.00497 0.03679 9 3PZ 0.00248 0.00160 -0.00224 0.16198 10 4XX -0.00221 0.00393 -0.00229 -0.00020 0.00136 11 4YY 0.00509 -0.00296 0.00359 0.00048 -0.00088 12 4ZZ -0.01115 0.00009 -0.00168 -0.00005 0.00030 13 4XY -0.00502 -0.00219 -0.00298 0.00002 0.00008 14 4XZ 0.00041 0.00018 -0.00014 -0.00595 0.00001 15 4YZ -0.00014 0.00004 0.00005 -0.00694 0.00000 16 2 C 1S -0.00544 -0.01250 0.00714 0.00031 -0.00709 17 2S 0.03363 0.03633 -0.02471 -0.00011 0.01202 18 2PX -0.13863 -0.10833 0.00378 -0.00012 -0.00754 19 2PY -0.02748 0.03082 0.04116 -0.00013 0.00382 20 2PZ 0.00971 0.00135 -0.00553 0.03083 -0.00023 21 3S 0.01250 0.03195 -0.02702 -0.00798 0.01259 22 3PX -0.03201 -0.03094 0.00018 0.00266 -0.00343 23 3PY -0.01713 0.01643 0.01412 0.00310 0.00271 24 3PZ 0.00784 0.00159 -0.00382 0.00968 -0.00011 25 4XX 0.00925 0.00330 0.00087 0.00005 0.00013 26 4YY -0.00634 -0.00407 0.00105 0.00007 -0.00019 27 4ZZ -0.00202 -0.00097 0.00097 -0.00010 -0.00047 28 4XY -0.00841 -0.00222 -0.00072 -0.00006 0.00021 29 4XZ 0.00025 0.00006 0.00000 -0.00786 0.00001 30 4YZ -0.00021 -0.00002 0.00005 0.00213 0.00000 31 3 C 1S 0.00076 0.00778 0.00600 -0.00039 -0.00005 32 2S -0.01575 -0.02097 -0.00340 0.00005 -0.00015 33 2PX 0.05741 0.04419 0.00975 0.00014 -0.00143 34 2PY 0.03090 -0.01573 -0.04315 0.00001 0.00124 35 2PZ 0.00492 0.00097 -0.00224 -0.03502 -0.00011 36 3S -0.00613 -0.00627 0.00955 0.00953 -0.00065 37 3PX 0.01562 0.00612 0.00397 -0.00522 -0.00064 38 3PY 0.00668 -0.00824 -0.00947 -0.00072 -0.00057 39 3PZ 0.00463 0.00036 -0.00247 -0.03740 -0.00005 40 4XX 0.00406 0.00479 0.00084 0.00021 0.00010 41 4YY -0.00303 -0.00257 -0.00078 -0.00011 0.00012 42 4ZZ 0.00053 0.00035 0.00045 -0.00015 -0.00007 43 4XY -0.00577 -0.00277 0.00244 0.00004 -0.00030 44 4XZ 0.00009 0.00006 -0.00003 -0.00134 0.00001 45 4YZ 0.00096 0.00023 -0.00038 0.00016 0.00000 46 4 C 1S -0.00383 0.01024 0.00801 -0.00173 -0.00038 47 2S 0.03404 -0.02280 -0.03249 0.00386 -0.00096 48 2PX 0.07621 -0.02478 -0.01994 0.00031 -0.01310 49 2PY 0.04783 -0.07420 -0.00589 -0.00949 0.00268 50 2PZ 0.00074 -0.00173 -0.00065 0.21716 -0.00002 51 3S -0.00127 -0.01430 -0.02834 0.00610 0.00128 52 3PX 0.01857 -0.00896 -0.00152 -0.00389 -0.00472 53 3PY -0.00014 -0.02610 0.00446 -0.00611 0.00021 54 3PZ -0.00082 -0.00011 -0.00028 0.15188 0.00001 55 4XX -0.00125 0.00361 -0.00161 -0.00022 0.00116 56 4YY 0.00300 -0.00213 0.00349 -0.00062 -0.00082 57 4ZZ -0.00268 0.00075 0.00134 0.00013 0.00001 58 4XY 0.00754 -0.00206 -0.00055 -0.00049 -0.00017 59 4XZ 0.00017 0.00002 -0.00012 0.00691 -0.00001 60 4YZ 0.00021 0.00024 -0.00032 0.00947 -0.00004 61 5 H 1S 0.11128 -0.02483 0.07429 0.00192 -0.00796 62 2S 0.04565 -0.02193 0.05408 0.00526 -0.00723 63 6 H 1S -0.06598 -0.02156 0.00987 -0.00014 0.00315 64 2S -0.06969 -0.03350 0.01348 -0.00036 -0.00019 65 7 H 1S 0.03815 0.03319 0.00594 0.00045 -0.00012 66 2S 0.04688 0.04786 0.00248 0.00179 0.00104 67 8 H 1S -0.03059 0.01038 -0.00483 -0.00083 0.00995 68 2S -0.03067 0.02325 -0.00118 -0.00307 0.01098 69 9 C 1S 0.00103 -0.00607 -0.00162 0.00104 0.00166 70 2S -0.01269 0.00692 0.01021 -0.00111 -0.00310 71 2PX -0.02403 0.01201 0.00460 0.00416 0.00078 72 2PY -0.00817 0.03381 -0.00913 0.00330 -0.00641 73 2PZ -0.00309 -0.00698 0.00741 -0.05044 0.00081 74 3S -0.00676 0.00434 0.02247 -0.00536 -0.00582 75 3PX -0.00828 0.00896 -0.00051 0.00693 0.00037 76 3PY -0.00243 0.01166 0.00020 0.00948 -0.00362 77 3PZ 0.00023 -0.00515 0.00181 -0.02627 0.00030 78 4XX -0.00224 0.00028 0.00078 0.00029 0.00036 79 4YY 0.00201 0.00022 -0.00221 0.00211 -0.00025 80 4ZZ 0.00054 -0.00163 0.00075 -0.00232 0.00011 81 4XY 0.00054 -0.00240 0.00035 0.00011 -0.00018 82 4XZ -0.00041 0.00011 -0.00014 0.00283 -0.00001 83 4YZ 0.00019 -0.00011 -0.00014 0.01053 -0.00002 84 10 H 1S 0.00249 -0.01273 0.00814 -0.04929 0.00029 85 2S 0.00429 -0.01309 0.00399 -0.06603 0.00128 86 11 H 1S 0.00665 -0.01266 0.00156 0.04017 0.00013 87 2S 0.00714 -0.01325 -0.00380 0.05985 0.00037 88 12 C 1S 0.01558 0.00427 -0.00480 -0.00018 -0.00020 89 2S -0.02109 -0.00503 0.00497 0.00105 0.00036 90 2PX 0.01058 -0.01628 -0.00145 -0.00270 -0.00211 91 2PY -0.08859 -0.02416 0.03324 -0.00052 -0.00058 92 2PZ -0.01783 -0.00481 0.00764 0.00651 -0.00028 93 3S -0.04996 -0.01775 0.01105 -0.00270 0.00110 94 3PX 0.00638 -0.01073 -0.00027 -0.00151 -0.00226 95 3PY -0.04830 -0.01750 0.01634 -0.00659 -0.00045 96 3PZ -0.00994 -0.00140 0.00523 0.01127 -0.00006 97 4XX -0.00144 0.00097 0.00174 0.00001 0.00000 98 4YY -0.00023 -0.00129 -0.00087 0.00046 -0.00005 99 4ZZ 0.00332 0.00053 -0.00114 -0.00048 0.00000 100 4XY -0.00272 -0.00178 0.00142 -0.00014 0.00009 101 4XZ -0.00043 0.00013 0.00008 0.00083 -0.00003 102 4YZ 0.00037 0.00001 -0.00016 -0.00146 0.00002 103 13 H 1S 0.02856 0.00434 -0.01258 -0.00884 0.00005 104 2S 0.03395 0.00669 -0.01338 -0.01233 -0.00004 105 14 H 1S 0.02344 0.00352 -0.01085 0.00839 -0.00023 106 2S 0.02325 0.00259 -0.01102 0.00603 -0.00063 11 12 13 14 15 11 4YY 0.00154 12 4ZZ -0.00014 0.00091 13 4XY -0.00047 0.00010 0.00114 14 4XZ -0.00002 0.00000 -0.00001 0.00066 15 4YZ 0.00000 0.00000 -0.00001 0.00027 0.00033 16 2 C 1S 0.00230 0.00138 0.00162 -0.00016 0.00001 17 2S -0.00542 -0.00340 -0.00355 0.00033 -0.00003 18 2PX 0.00876 0.00469 0.00554 -0.00029 0.00008 19 2PY -0.00487 0.00020 0.00931 -0.00014 0.00006 20 2PZ 0.00004 0.00014 -0.00002 0.01085 -0.00148 21 3S -0.00964 -0.00218 0.00010 0.00033 0.00015 22 3PX 0.00434 0.00132 0.00108 -0.00008 -0.00002 23 3PY -0.00107 0.00065 0.00062 -0.00004 -0.00006 24 3PZ -0.00004 0.00009 -0.00005 0.00791 -0.00055 25 4XX -0.00021 -0.00045 0.00026 0.00001 -0.00001 26 4YY 0.00034 0.00017 -0.00003 -0.00003 0.00000 27 4ZZ 0.00020 0.00024 0.00009 0.00000 0.00001 28 4XY -0.00036 0.00019 0.00090 -0.00001 0.00000 29 4XZ -0.00003 -0.00001 0.00000 0.00053 0.00034 30 4YZ 0.00001 -0.00001 0.00000 -0.00052 -0.00008 31 3 C 1S -0.00077 0.00012 0.00170 0.00011 0.00004 32 2S 0.00179 -0.00002 -0.00341 -0.00020 -0.00006 33 2PX -0.00141 0.00009 0.00428 0.00011 0.00010 34 2PY 0.00341 -0.00091 -0.00634 0.00052 0.00005 35 2PZ -0.00028 0.00016 0.00013 0.01299 0.00137 36 3S 0.00297 0.00049 -0.00545 -0.00069 -0.00036 37 3PX -0.00091 -0.00021 0.00232 0.00008 0.00019 38 3PY 0.00259 -0.00017 -0.00238 0.00040 0.00007 39 3PZ -0.00023 0.00008 0.00005 0.00957 0.00154 40 4XX -0.00030 -0.00007 0.00006 0.00000 -0.00001 41 4YY 0.00006 0.00004 0.00013 0.00004 0.00000 42 4ZZ -0.00005 0.00002 0.00015 -0.00001 0.00001 43 4XY 0.00016 0.00015 0.00040 -0.00002 0.00000 44 4XZ 0.00000 0.00000 -0.00001 -0.00013 0.00007 45 4YZ -0.00001 0.00000 0.00000 0.00054 -0.00001 46 4 C 1S -0.00165 0.00231 -0.00560 0.00006 0.00000 47 2S 0.00284 -0.00514 0.01098 -0.00009 0.00002 48 2PX 0.00785 -0.00494 0.00494 -0.00007 -0.00002 49 2PY -0.00928 -0.00510 0.00864 0.00009 -0.00012 50 2PZ 0.00017 -0.00004 0.00031 -0.01099 -0.01022 51 3S -0.00130 -0.00305 0.01178 -0.00070 -0.00014 52 3PX 0.00180 -0.00126 0.00143 -0.00011 0.00010 53 3PY -0.00212 -0.00095 0.00259 0.00025 0.00010 54 3PZ 0.00021 0.00000 0.00017 -0.00818 -0.00694 55 4XX -0.00112 0.00006 0.00014 0.00002 0.00001 56 4YY 0.00102 -0.00013 -0.00046 0.00002 0.00003 57 4ZZ -0.00010 0.00032 -0.00047 -0.00001 -0.00002 58 4XY -0.00015 -0.00042 0.00026 0.00002 0.00000 59 4XZ 0.00001 -0.00001 0.00002 -0.00021 -0.00031 60 4YZ 0.00006 -0.00002 0.00001 -0.00032 -0.00031 61 5 H 1S 0.01371 -0.00635 -0.00970 -0.00006 0.00000 62 2S 0.01267 -0.00247 -0.00906 -0.00015 -0.00003 63 6 H 1S -0.00120 0.00074 0.00646 -0.00011 0.00003 64 2S -0.00028 0.00099 0.00778 -0.00031 0.00001 65 7 H 1S -0.00141 -0.00018 0.00121 0.00004 0.00003 66 2S -0.00257 -0.00035 0.00112 0.00015 0.00000 67 8 H 1S -0.00713 0.00072 0.00209 0.00008 0.00004 68 2S -0.00912 0.00138 0.00004 0.00012 0.00008 69 9 C 1S -0.00224 -0.00023 0.00049 -0.00005 -0.00011 70 2S 0.00459 0.00054 -0.00107 0.00002 0.00015 71 2PX -0.00048 -0.00053 0.00068 -0.00018 -0.00007 72 2PY 0.01220 -0.00009 -0.00054 0.00001 0.00015 73 2PZ -0.00120 0.00030 0.00004 0.00007 -0.00112 74 3S 0.00777 0.00041 -0.00237 0.00046 0.00049 75 3PX -0.00030 -0.00034 0.00099 -0.00021 -0.00026 76 3PY 0.00660 0.00010 -0.00151 0.00004 -0.00018 77 3PZ -0.00068 0.00000 0.00027 0.00058 -0.00030 78 4XX -0.00035 0.00007 -0.00007 -0.00001 -0.00001 79 4YY 0.00034 -0.00017 0.00036 -0.00006 -0.00002 80 4ZZ -0.00032 0.00005 -0.00006 0.00005 0.00000 81 4XY -0.00017 -0.00006 0.00009 -0.00001 0.00000 82 4XZ 0.00000 -0.00001 0.00001 -0.00005 0.00003 83 4YZ 0.00000 0.00000 0.00001 -0.00043 -0.00037 84 10 H 1S -0.00146 0.00041 -0.00026 0.00108 0.00018 85 2S -0.00290 0.00025 0.00017 0.00210 0.00110 86 11 H 1S -0.00188 0.00005 0.00007 -0.00108 -0.00038 87 2S -0.00218 -0.00018 0.00073 -0.00188 -0.00138 88 12 C 1S -0.00016 -0.00039 -0.00013 -0.00002 0.00001 89 2S 0.00004 0.00036 0.00048 0.00000 -0.00004 90 2PX 0.00098 0.00024 0.00144 0.00009 0.00003 91 2PY 0.00018 0.00085 0.00111 -0.00027 -0.00005 92 2PZ 0.00021 0.00012 0.00023 -0.00177 -0.00047 93 3S -0.00037 0.00081 0.00141 0.00042 0.00013 94 3PX 0.00159 0.00000 0.00141 0.00013 0.00003 95 3PY -0.00008 0.00046 0.00137 -0.00032 0.00023 96 3PZ -0.00003 0.00014 0.00022 -0.00122 -0.00056 97 4XX -0.00008 0.00003 0.00009 -0.00003 0.00000 98 4YY 0.00015 -0.00003 -0.00018 -0.00009 -0.00002 99 4ZZ 0.00001 -0.00002 0.00000 0.00010 0.00002 100 4XY -0.00023 0.00004 0.00008 -0.00003 -0.00001 101 4XZ 0.00004 0.00000 0.00000 0.00010 0.00002 102 4YZ -0.00004 0.00000 0.00001 0.00052 0.00005 103 13 H 1S 0.00016 -0.00013 -0.00017 0.00204 0.00037 104 2S 0.00009 -0.00024 -0.00046 0.00295 0.00039 105 14 H 1S 0.00068 -0.00020 -0.00035 -0.00173 -0.00031 106 2S 0.00100 -0.00034 -0.00063 -0.00255 -0.00013 16 17 18 19 20 16 2 C 1S 2.05261 17 2S -0.06319 0.32644 18 2PX -0.00559 0.00683 0.39291 19 2PY 0.00331 -0.00921 -0.00026 0.42974 20 2PZ -0.00084 0.00254 0.00140 -0.00452 0.33910 21 3S -0.15968 0.24807 -0.03551 0.03900 -0.00407 22 3PX 0.00244 0.00213 0.12915 -0.00785 0.00329 23 3PY -0.00998 0.03308 0.00696 0.11493 0.00112 24 3PZ -0.00046 0.00177 -0.00073 -0.00302 0.23235 25 4XX -0.01881 -0.00048 -0.00948 0.01125 0.00009 26 4YY -0.01870 0.00004 0.01134 -0.00244 -0.00045 27 4ZZ -0.01129 -0.01590 -0.00172 0.00006 0.00004 28 4XY -0.00211 0.00342 0.00947 0.01942 -0.00022 29 4XZ -0.00010 0.00021 -0.00027 0.00001 0.00515 30 4YZ -0.00002 0.00002 0.00015 -0.00008 -0.01198 31 3 C 1S 0.02085 -0.04193 -0.03098 0.08465 0.00193 32 2S -0.04176 0.07250 0.06354 -0.16874 -0.00392 33 2PX 0.03774 -0.07443 -0.01580 0.12734 0.00242 34 2PY -0.07872 0.16100 0.11628 -0.26184 0.01269 35 2PZ 0.00024 -0.00023 -0.00273 0.00326 0.31715 36 3S -0.00441 0.03495 0.03114 -0.14871 -0.00799 37 3PX 0.00584 -0.02517 0.00805 0.03985 -0.00275 38 3PY -0.01558 0.04155 0.05436 -0.07780 0.00980 39 3PZ -0.00072 0.00160 -0.00100 -0.00085 0.21927 40 4XX 0.00242 -0.00582 -0.01138 0.00497 0.00003 41 4YY -0.00464 0.00805 0.00961 0.00334 0.00104 42 4ZZ 0.00238 -0.00520 -0.00263 0.00735 -0.00035 43 4XY 0.00392 -0.00823 0.00554 0.01209 -0.00028 44 4XZ -0.00008 0.00017 -0.00004 -0.00034 -0.00539 45 4YZ 0.00002 0.00008 -0.00014 -0.00009 0.01548 46 4 C 1S -0.00356 0.00915 -0.01605 -0.00225 0.00013 47 2S 0.00812 -0.01960 0.04115 0.00397 0.00062 48 2PX 0.01248 -0.03203 0.04340 0.00157 0.00062 49 2PY 0.00554 -0.01964 0.02639 0.00923 -0.00029 50 2PZ 0.00053 -0.00100 0.00033 0.00141 -0.02624 51 3S 0.00579 -0.02550 0.02618 0.06461 -0.01296 52 3PX 0.00494 -0.01759 0.00605 0.01946 -0.00585 53 3PY 0.00531 -0.01208 0.02766 0.02091 0.00297 54 3PZ 0.00056 -0.00113 -0.00005 0.00253 -0.03559 55 4XX -0.00213 0.00458 -0.01227 0.00150 -0.00031 56 4YY 0.00168 -0.00304 0.00695 -0.00164 0.00005 57 4ZZ -0.00019 0.00049 0.00001 0.00005 0.00019 58 4XY -0.00035 0.00044 -0.00234 -0.00018 0.00019 59 4XZ 0.00001 -0.00003 -0.00010 0.00009 0.00277 60 4YZ 0.00007 -0.00009 0.00014 -0.00001 0.00106 61 5 H 1S 0.01212 -0.02475 0.04314 -0.02801 0.00051 62 2S 0.01318 -0.02241 0.07511 -0.05692 0.00148 63 6 H 1S -0.06000 0.11440 0.16402 0.21015 -0.00150 64 2S -0.01339 0.02711 0.14428 0.20016 -0.00551 65 7 H 1S 0.01427 -0.03109 -0.03137 0.02777 0.00064 66 2S 0.01795 -0.03429 -0.07291 0.05006 0.00366 67 8 H 1S -0.00880 0.01957 -0.04205 0.00708 -0.00106 68 2S -0.01260 0.02719 -0.08106 0.01020 -0.00302 69 9 C 1S -0.00328 0.00602 -0.00678 -0.00403 0.00015 70 2S 0.00552 -0.01219 0.01416 0.00739 -0.00122 71 2PX 0.00704 -0.01640 -0.00402 0.02633 -0.00296 72 2PY 0.00736 -0.01168 0.03422 -0.00452 0.00132 73 2PZ -0.00102 0.00134 -0.00288 -0.00006 -0.00366 74 3S 0.01715 -0.02770 0.04270 0.01817 0.00417 75 3PX 0.00618 -0.01140 -0.00192 0.01624 0.00123 76 3PY 0.00483 -0.00527 0.02711 -0.01228 0.01011 77 3PZ -0.00074 0.00125 -0.00003 -0.00309 0.00837 78 4XX -0.00011 0.00009 -0.00210 0.00187 -0.00015 79 4YY 0.00008 -0.00029 0.00211 -0.00103 -0.00012 80 4ZZ -0.00044 0.00048 -0.00009 -0.00019 0.00023 81 4XY 0.00019 -0.00076 0.00022 0.00035 -0.00024 82 4XZ 0.00006 -0.00021 -0.00004 0.00041 -0.00075 83 4YZ 0.00004 -0.00009 0.00003 0.00021 -0.00058 84 10 H 1S -0.00148 0.00194 -0.00128 -0.00259 0.00345 85 2S -0.00302 0.00525 -0.00679 -0.00319 0.00798 86 11 H 1S -0.00107 0.00116 -0.00229 -0.00079 -0.00405 87 2S -0.00188 0.00313 -0.00208 -0.00436 -0.00022 88 12 C 1S -0.00286 0.00613 -0.00119 -0.01347 -0.00128 89 2S 0.00790 -0.01614 0.00070 0.03432 0.00152 90 2PX 0.00438 -0.00948 0.00649 0.01989 0.00256 91 2PY 0.01443 -0.03847 -0.00417 0.05773 -0.00540 92 2PZ 0.00151 -0.00532 -0.00038 0.00654 -0.04481 93 3S 0.00123 -0.01115 0.03148 0.06187 0.00905 94 3PX 0.00475 -0.00855 0.01921 0.02735 0.00381 95 3PY 0.00600 -0.01998 0.01200 0.04056 -0.01484 96 3PZ 0.00246 -0.00598 -0.00218 0.01268 -0.02196 97 4XX 0.00139 -0.00300 -0.00150 0.00562 -0.00070 98 4YY -0.00159 0.00326 0.00160 -0.00876 -0.00195 99 4ZZ -0.00019 0.00080 0.00072 -0.00048 0.00235 100 4XY 0.00031 -0.00111 -0.00010 0.00118 -0.00073 101 4XZ 0.00006 -0.00015 -0.00005 0.00002 0.00260 102 4YZ -0.00002 0.00006 -0.00014 0.00011 0.01326 103 13 H 1S -0.00257 0.00897 0.00457 -0.00941 0.05009 104 2S -0.00432 0.01227 0.00046 -0.02175 0.07232 105 14 H 1S -0.00436 0.01170 0.00614 -0.01913 -0.04174 106 2S -0.00596 0.01400 0.00540 -0.03554 -0.06846 21 22 23 24 25 21 3S 0.22554 22 3PX -0.01991 0.04838 23 3PY 0.03113 0.00134 0.04203 24 3PZ -0.00246 0.00190 0.00079 0.16072 25 4XX 0.00221 -0.00280 0.00174 0.00014 0.00116 26 4YY -0.00015 0.00288 -0.00002 -0.00041 -0.00044 27 4ZZ -0.01120 -0.00038 -0.00139 0.00006 0.00013 28 4XY 0.00592 0.00216 0.00502 -0.00024 0.00009 29 4XZ 0.00047 -0.00017 -0.00012 0.00409 0.00001 30 4YZ -0.00003 0.00009 0.00000 -0.00834 0.00000 31 3 C 1S -0.00118 -0.00506 0.01169 0.00154 0.00211 32 2S 0.02977 0.00716 -0.04004 -0.00329 -0.00557 33 2PX -0.06789 0.00733 0.01947 0.00311 0.01222 34 2PY 0.07359 0.05969 -0.04923 0.00881 -0.00586 35 2PZ 0.00008 -0.00151 0.00044 0.21869 0.00015 36 3S -0.00616 0.00133 -0.03053 -0.00654 -0.00490 37 3PX -0.01945 0.00249 0.00218 -0.00126 0.00413 38 3PY 0.00876 0.02729 -0.01171 0.00701 -0.00240 39 3PZ 0.00139 -0.00031 -0.00046 0.15282 0.00007 40 4XX -0.00446 -0.00396 0.00043 0.00005 0.00076 41 4YY 0.00646 0.00346 0.00213 0.00071 -0.00033 42 4ZZ -0.00271 -0.00032 0.00155 -0.00020 0.00022 43 4XY -0.00536 0.00079 0.00268 -0.00024 -0.00008 44 4XZ 0.00009 0.00005 -0.00004 -0.00343 0.00000 45 4YZ -0.00032 0.00029 0.00018 0.01109 0.00003 46 4 C 1S 0.00209 -0.00435 0.00832 0.00040 -0.00122 47 2S -0.01862 0.01651 -0.01142 -0.00018 0.00237 48 2PX -0.04320 0.02996 -0.03820 0.00006 0.00568 49 2PY 0.04292 -0.01782 -0.03363 -0.00010 0.00420 50 2PZ -0.00566 0.00156 0.00248 -0.03224 0.00020 51 3S -0.00496 0.00470 0.00457 -0.01000 0.00321 52 3PX -0.01219 0.00396 -0.01085 -0.00410 0.00221 53 3PY 0.00618 -0.00015 -0.00389 0.00227 0.00082 54 3PZ -0.00511 0.00120 0.00277 -0.03461 0.00009 55 4XX 0.00732 -0.00556 0.00124 -0.00018 0.00018 56 4YY -0.00558 0.00334 -0.00041 0.00006 -0.00015 57 4ZZ 0.00040 0.00003 0.00060 0.00015 -0.00016 58 4XY 0.00261 -0.00085 -0.00226 0.00018 0.00040 59 4XZ -0.00026 0.00004 0.00009 0.00142 0.00001 60 4YZ -0.00089 0.00032 0.00025 -0.00007 -0.00001 61 5 H 1S -0.06905 0.02389 0.00393 0.00010 -0.00047 62 2S -0.07181 0.03584 0.00197 0.00037 -0.00396 63 6 H 1S 0.10010 0.04736 0.06949 -0.00189 0.00137 64 2S 0.03716 0.03785 0.05318 -0.00493 0.00125 65 7 H 1S -0.03592 -0.00913 -0.00106 0.00122 0.00690 66 2S -0.03263 -0.01937 0.00611 0.00347 0.00819 67 8 H 1S 0.03837 -0.02792 0.01734 -0.00059 -0.00126 68 2S 0.05024 -0.04325 0.01842 -0.00171 -0.00060 69 9 C 1S 0.01735 -0.00686 -0.00394 0.00021 -0.00007 70 2S -0.02241 0.00810 0.00326 -0.00108 -0.00005 71 2PX -0.03398 -0.00830 0.01164 -0.00288 0.00190 72 2PY -0.07328 0.03670 0.01621 0.00129 -0.00190 73 2PZ 0.01501 -0.00641 -0.00414 0.00523 0.00038 74 3S -0.05086 0.02146 0.00745 0.00264 0.00014 75 3PX -0.02115 -0.00267 0.00555 0.00018 0.00175 76 3PY -0.03878 0.02209 0.00705 0.00655 -0.00172 77 3PZ 0.00826 -0.00277 -0.00381 0.00938 0.00018 78 4XX 0.00075 -0.00166 0.00122 -0.00014 -0.00006 79 4YY -0.00190 0.00185 -0.00062 -0.00032 0.00009 80 4ZZ 0.00291 -0.00072 -0.00081 0.00045 0.00002 81 4XY 0.00168 -0.00084 -0.00156 -0.00024 0.00005 82 4XZ -0.00040 -0.00011 0.00013 -0.00127 -0.00002 83 4YZ -0.00024 0.00013 0.00013 -0.00122 0.00000 84 10 H 1S 0.02366 -0.00595 -0.00826 0.00879 0.00020 85 2S 0.02904 -0.00886 -0.00855 0.01343 0.00032 86 11 H 1S 0.01935 -0.00471 -0.00737 -0.00819 0.00007 87 2S 0.01892 -0.00413 -0.00806 -0.00704 -0.00006 88 12 C 1S 0.00223 0.00385 -0.00607 -0.00107 0.00103 89 2S -0.01434 -0.00216 0.01604 0.00107 -0.00174 90 2PX 0.01179 0.00499 -0.00160 0.00283 -0.00188 91 2PY -0.01266 -0.03640 0.01246 -0.00409 -0.00420 92 2PZ 0.00565 -0.00896 -0.00441 -0.04753 -0.00067 93 3S -0.00454 0.00139 0.02596 0.00563 -0.00305 94 3PX 0.00079 0.01033 0.00216 0.00288 -0.00046 95 3PY -0.00360 -0.01394 0.00760 -0.01053 -0.00195 96 3PZ 0.00062 -0.00525 0.00078 -0.02294 -0.00013 97 4XX -0.00199 -0.00149 0.00100 -0.00052 0.00030 98 4YY 0.00194 0.00041 -0.00216 -0.00172 -0.00038 99 4ZZ 0.00016 0.00173 0.00012 0.00211 0.00013 100 4XY 0.00103 -0.00192 -0.00029 -0.00054 -0.00013 101 4XZ -0.00023 -0.00020 -0.00011 0.00110 -0.00001 102 4YZ -0.00014 0.00000 0.00020 0.01002 0.00002 103 13 H 1S -0.00160 0.01591 0.00344 0.04502 0.00042 104 2S 0.00120 0.01431 -0.00215 0.05980 0.00098 105 14 H 1S 0.00524 0.01364 -0.00407 -0.03654 0.00008 106 2S 0.00675 0.01187 -0.01061 -0.05444 -0.00005 26 27 28 29 30 26 4YY 0.00087 27 4ZZ 0.00005 0.00092 28 4XY 0.00031 -0.00023 0.00173 29 4XZ -0.00002 0.00000 0.00000 0.00052 30 4YZ 0.00001 0.00000 0.00000 -0.00035 0.00051 31 3 C 1S -0.00420 0.00231 0.00431 0.00005 -0.00001 32 2S 0.00774 -0.00512 -0.00827 -0.00007 -0.00002 33 2PX -0.00886 0.00347 -0.00568 0.00011 0.00001 34 2PY -0.00122 -0.00650 -0.01009 0.00017 0.00007 35 2PZ -0.00031 0.00007 0.00018 0.00829 -0.01302 36 3S 0.00562 -0.00280 -0.01031 -0.00065 0.00034 37 3PX -0.00194 0.00080 -0.00164 0.00024 -0.00003 38 3PY -0.00017 -0.00154 -0.00289 0.00018 -0.00015 39 3PZ -0.00028 0.00001 0.00005 0.00640 -0.00914 40 4XX -0.00055 0.00026 -0.00061 0.00000 -0.00001 41 4YY 0.00038 -0.00035 0.00081 0.00002 -0.00003 42 4ZZ -0.00032 0.00033 0.00036 0.00000 0.00002 43 4XY 0.00042 0.00030 0.00083 -0.00001 -0.00001 44 4XZ 0.00000 0.00000 -0.00002 -0.00004 0.00021 45 4YZ -0.00006 0.00002 -0.00003 0.00029 -0.00051 46 4 C 1S 0.00027 0.00010 -0.00160 0.00010 -0.00008 47 2S -0.00034 -0.00006 0.00340 -0.00020 0.00015 48 2PX -0.00103 -0.00056 0.00516 0.00009 0.00006 49 2PY -0.00013 -0.00077 0.00443 0.00050 -0.00026 50 2PZ 0.00016 -0.00016 0.00016 -0.01217 0.00537 51 3S -0.00060 0.00037 0.00600 -0.00057 0.00056 52 3PX -0.00003 0.00001 0.00286 0.00013 0.00008 53 3PY 0.00084 -0.00005 0.00241 0.00036 -0.00026 54 3PZ 0.00016 -0.00008 0.00011 -0.00880 0.00442 55 4XX -0.00034 -0.00014 -0.00015 0.00002 0.00000 56 4YY 0.00027 0.00010 -0.00017 0.00003 -0.00001 57 4ZZ 0.00004 0.00003 -0.00011 -0.00001 -0.00001 58 4XY -0.00016 -0.00009 0.00013 0.00003 -0.00002 59 4XZ 0.00000 -0.00001 0.00001 -0.00031 0.00003 60 4YZ 0.00001 0.00000 0.00000 -0.00045 0.00015 61 5 H 1S 0.00280 0.00072 -0.00679 -0.00011 0.00001 62 2S 0.00391 0.00101 -0.00609 -0.00031 0.00009 63 6 H 1S 0.00451 -0.00625 0.01619 -0.00004 0.00002 64 2S 0.00453 -0.00248 0.01540 -0.00013 0.00007 65 7 H 1S -0.00395 0.00088 -0.00746 0.00007 -0.00007 66 2S -0.00641 0.00158 -0.00667 0.00009 -0.00010 67 8 H 1S -0.00059 -0.00011 -0.00166 0.00000 -0.00003 68 2S -0.00147 -0.00033 -0.00249 0.00012 -0.00005 69 9 C 1S -0.00027 -0.00040 -0.00001 -0.00002 -0.00001 70 2S 0.00042 0.00038 -0.00024 0.00001 0.00004 71 2PX -0.00094 0.00003 0.00021 -0.00018 0.00011 72 2PY 0.00108 0.00072 -0.00036 -0.00022 0.00012 73 2PZ -0.00028 -0.00005 -0.00003 0.00164 -0.00106 74 3S 0.00084 0.00091 -0.00074 0.00037 -0.00025 75 3PX -0.00129 0.00017 -0.00028 -0.00029 0.00007 76 3PY 0.00106 0.00039 -0.00069 -0.00032 -0.00010 77 3PZ -0.00009 -0.00010 0.00010 0.00115 -0.00093 78 4XX 0.00006 0.00000 0.00004 -0.00001 0.00000 79 4YY -0.00007 0.00000 0.00009 -0.00010 0.00006 80 4ZZ 0.00001 -0.00001 0.00001 0.00010 -0.00006 81 4XY 0.00014 -0.00004 0.00026 0.00000 0.00000 82 4XZ 0.00004 -0.00001 0.00004 -0.00011 0.00004 83 4YZ 0.00002 0.00000 0.00002 -0.00054 0.00025 84 10 H 1S 0.00005 -0.00004 0.00013 0.00208 -0.00113 85 2S -0.00021 -0.00014 0.00032 0.00310 -0.00154 86 11 H 1S 0.00042 -0.00015 0.00058 -0.00177 0.00095 87 2S 0.00049 -0.00030 0.00097 -0.00274 0.00114 88 12 C 1S -0.00157 -0.00028 -0.00169 -0.00001 0.00012 89 2S 0.00313 0.00055 0.00348 -0.00003 -0.00014 90 2PX 0.00353 0.00044 0.00345 0.00011 -0.00016 91 2PY 0.00919 -0.00032 0.00667 -0.00010 -0.00012 92 2PZ 0.00108 -0.00032 0.00083 -0.00067 -0.00086 93 3S 0.00499 0.00014 0.00668 0.00032 -0.00061 94 3PX 0.00166 0.00033 0.00307 0.00012 -0.00020 95 3PY 0.00466 -0.00016 0.00454 0.00005 0.00020 96 3PZ 0.00053 0.00000 0.00071 -0.00078 -0.00012 97 4XX -0.00007 0.00007 -0.00002 -0.00001 0.00001 98 4YY 0.00027 -0.00017 -0.00019 -0.00005 0.00003 99 4ZZ -0.00030 0.00006 -0.00011 0.00005 -0.00002 100 4XY 0.00040 -0.00005 0.00013 -0.00001 0.00000 101 4XZ 0.00001 -0.00001 -0.00001 0.00005 -0.00017 102 4YZ -0.00001 0.00001 0.00000 0.00031 -0.00040 103 13 H 1S -0.00144 0.00044 -0.00060 0.00109 -0.00045 104 2S -0.00245 0.00030 -0.00184 0.00172 -0.00148 105 14 H 1S -0.00162 0.00005 -0.00105 -0.00100 0.00064 106 2S -0.00162 -0.00019 -0.00188 -0.00141 0.00169 31 32 33 34 35 31 3 C 1S 2.05306 32 2S -0.06424 0.32737 33 2PX 0.00270 -0.01261 0.38462 34 2PY -0.00793 0.01014 -0.01678 0.41735 35 2PZ 0.00098 -0.00112 0.00052 -0.00086 0.33818 36 3S -0.16688 0.26379 0.01704 0.00684 -0.00912 37 3PX -0.00868 0.02947 0.13236 -0.01990 0.00005 38 3PY 0.00522 -0.01592 -0.00829 0.14140 0.00409 39 3PZ 0.00153 -0.00226 -0.00056 0.00459 0.23549 40 4XX -0.01999 0.00160 0.01858 -0.00719 0.00041 41 4YY -0.01649 -0.00362 -0.01098 0.00297 0.00075 42 4ZZ -0.01101 -0.01596 -0.00004 -0.00142 -0.00044 43 4XY 0.00066 -0.00155 -0.00366 -0.01608 0.00010 44 4XZ -0.00002 0.00003 0.00004 0.00037 -0.00567 45 4YZ 0.00031 -0.00069 0.00070 0.00084 0.01307 46 4 C 1S -0.00257 0.00446 -0.00597 -0.00006 0.00092 47 2S 0.00466 -0.01032 0.01426 0.00400 -0.00131 48 2PX 0.00567 -0.01133 0.01926 -0.00409 0.00022 49 2PY -0.00141 0.00698 -0.00993 -0.02434 0.00413 50 2PZ -0.00078 0.00081 -0.00081 -0.00378 -0.11657 51 3S 0.01743 -0.02319 0.03232 -0.04940 -0.01204 52 3PX 0.00534 -0.00354 -0.00060 -0.03153 -0.00227 53 3PY -0.00082 0.00191 -0.00250 -0.01938 0.00566 54 3PZ -0.00038 0.00040 -0.00021 -0.00424 -0.09830 55 4XX 0.00026 -0.00090 0.00049 -0.00199 0.00000 56 4YY -0.00045 0.00110 -0.00077 0.00156 0.00016 57 4ZZ -0.00031 0.00026 -0.00002 0.00030 0.00005 58 4XY 0.00006 0.00017 -0.00029 -0.00185 0.00033 59 4XZ 0.00001 -0.00002 0.00001 -0.00013 -0.00002 60 4YZ -0.00008 0.00008 -0.00003 -0.00007 -0.00249 61 5 H 1S -0.00781 0.01718 -0.01253 0.02654 -0.00117 62 2S -0.01242 0.02469 -0.02994 0.05512 -0.00237 63 6 H 1S 0.01361 -0.02880 0.00147 -0.03915 0.00064 64 2S 0.01889 -0.03403 -0.00181 -0.09887 -0.00062 65 7 H 1S -0.05477 0.10346 0.24790 -0.03161 0.00156 66 2S -0.01492 0.02901 0.24146 -0.02124 0.00306 67 8 H 1S 0.00010 -0.00070 -0.00143 -0.00391 0.00008 68 2S 0.00086 -0.00156 -0.00007 -0.01378 0.00006 69 9 C 1S -0.00174 0.00444 -0.00860 -0.00426 -0.00050 70 2S 0.00437 -0.00851 0.01794 0.01115 -0.00026 71 2PX 0.01249 -0.03119 0.04193 0.02331 -0.00206 72 2PY 0.00182 -0.00704 0.00377 0.01469 -0.00174 73 2PZ 0.00113 -0.00192 0.00165 0.00225 0.00897 74 3S 0.00069 -0.01053 0.04404 0.01679 0.00745 75 3PX 0.00784 -0.02225 0.04614 0.02176 -0.00071 76 3PY -0.00215 -0.00062 -0.00859 0.01595 0.00455 77 3PZ -0.00081 0.00139 -0.00194 0.00178 0.01559 78 4XX -0.00031 0.00029 -0.00199 -0.00292 -0.00011 79 4YY 0.00035 -0.00078 0.00169 0.00212 -0.00087 80 4ZZ -0.00025 0.00086 -0.00054 -0.00070 0.00079 81 4XY -0.00109 0.00251 -0.00366 -0.00451 -0.00005 82 4XZ -0.00024 0.00056 -0.00055 -0.00110 0.00023 83 4YZ -0.00011 0.00026 -0.00021 -0.00063 -0.00485 84 10 H 1S -0.00150 0.00555 -0.00540 -0.00537 0.01572 85 2S -0.00132 0.00419 -0.00933 -0.00644 0.02473 86 11 H 1S -0.00461 0.01218 -0.01230 -0.01701 -0.01416 87 2S -0.00611 0.01403 -0.02126 -0.01899 -0.01712 88 12 C 1S 0.01154 -0.02233 0.03811 0.05181 -0.00181 89 2S -0.02092 0.03592 -0.07360 -0.10729 0.00248 90 2PX -0.03641 0.07751 -0.07336 -0.13851 0.00251 91 2PY -0.05814 0.12313 -0.14724 -0.22198 0.00137 92 2PZ -0.00757 0.01893 -0.01555 -0.02824 0.03317 93 3S -0.00387 0.02333 -0.10968 -0.11996 0.01489 94 3PX -0.00895 0.02085 -0.03004 -0.06814 0.00484 95 3PY -0.01724 0.04934 -0.07310 -0.10884 -0.00646 96 3PZ -0.00179 0.00636 -0.00522 -0.02323 0.00877 97 4XX -0.00099 0.00084 0.00827 -0.00422 -0.00029 98 4YY -0.00389 0.00680 -0.00756 0.00326 -0.00060 99 4ZZ 0.00254 -0.00588 0.00386 0.00626 0.00015 100 4XY -0.00537 0.01020 -0.00360 -0.01075 -0.00020 101 4XZ 0.00002 0.00007 0.00018 0.00018 0.00506 102 4YZ 0.00001 -0.00011 0.00013 0.00020 0.00989 103 13 H 1S 0.00764 -0.02108 0.00750 0.02470 0.00435 104 2S 0.01558 -0.03199 0.02948 0.05812 0.03138 105 14 H 1S 0.00780 -0.01876 0.00987 0.03620 -0.01064 106 2S 0.00728 -0.01387 0.01295 0.05417 -0.03837 36 37 38 39 40 36 3S 0.23721 37 3PX 0.02901 0.05252 38 3PY -0.01170 -0.01068 0.05313 39 3PZ -0.00869 -0.00029 0.00490 0.16597 40 4XX 0.00461 0.00675 -0.00294 0.00006 0.00172 41 4YY -0.00452 -0.00417 0.00166 0.00067 -0.00093 42 4ZZ -0.01191 -0.00154 0.00038 -0.00022 0.00000 43 4XY -0.00204 -0.00052 -0.00437 -0.00011 -0.00009 44 4XZ 0.00006 0.00002 0.00011 -0.00362 -0.00002 45 4YZ -0.00087 -0.00002 0.00069 0.00957 -0.00001 46 4 C 1S 0.01748 -0.00682 -0.00020 0.00051 0.00029 47 2S -0.02600 0.00760 0.00322 -0.00076 -0.00104 48 2PX -0.04970 0.01397 -0.00325 0.00101 -0.00101 49 2PY -0.03444 0.02493 -0.02143 0.00420 -0.00038 50 2PZ 0.01171 -0.00484 -0.00381 -0.09922 0.00012 51 3S -0.03650 0.01568 -0.01691 -0.00959 0.00072 52 3PX -0.01852 0.00503 -0.01328 -0.00155 -0.00014 53 3PY -0.00975 0.00871 -0.00844 0.00441 -0.00008 54 3PZ 0.00940 -0.00367 -0.00326 -0.08085 0.00015 55 4XX -0.00028 0.00019 -0.00147 -0.00002 0.00052 56 4YY 0.00165 -0.00028 0.00126 0.00018 -0.00030 57 4ZZ 0.00097 -0.00021 0.00010 0.00002 -0.00002 58 4XY -0.00205 0.00081 -0.00175 0.00034 -0.00023 59 4XZ 0.00027 -0.00018 -0.00007 -0.00060 0.00002 60 4YZ 0.00079 -0.00044 -0.00006 -0.00243 0.00002 61 5 H 1S 0.04308 -0.00817 0.02362 -0.00118 -0.00200 62 2S 0.04915 -0.01743 0.03431 -0.00201 -0.00341 63 6 H 1S -0.05221 0.00643 -0.00745 -0.00024 -0.00543 64 2S -0.05403 0.00855 -0.02712 -0.00193 -0.00395 65 7 H 1S 0.10611 0.09698 -0.02019 -0.00048 0.01516 66 2S 0.04584 0.08516 -0.01269 0.00098 0.01520 67 8 H 1S 0.01317 -0.00092 -0.00254 -0.00034 0.00216 68 2S 0.01450 -0.00013 -0.00818 -0.00044 0.00407 69 9 C 1S -0.00291 -0.00071 -0.00323 -0.00055 -0.00140 70 2S -0.00474 0.00845 0.00681 0.00005 0.00273 71 2PX -0.02260 0.01311 0.02514 -0.00275 0.00976 72 2PY 0.01180 -0.02051 0.02290 -0.00210 -0.00127 73 2PZ -0.01114 0.00683 0.00117 0.00735 -0.00004 74 3S 0.00068 0.01537 0.01362 0.00550 0.00364 75 3PX -0.01529 0.01427 0.01601 -0.00150 0.00607 76 3PY 0.00988 -0.01425 0.01522 0.00245 -0.00161 77 3PZ -0.00519 0.00296 0.00037 0.01172 -0.00021 78 4XX 0.00042 -0.00050 -0.00042 -0.00015 0.00026 79 4YY -0.00093 -0.00008 0.00083 -0.00070 -0.00015 80 4ZZ -0.00001 0.00069 -0.00115 0.00074 -0.00019 81 4XY 0.00050 0.00011 -0.00266 -0.00003 -0.00018 82 4XZ 0.00086 -0.00028 -0.00055 -0.00033 0.00005 83 4YZ 0.00085 -0.00026 -0.00055 -0.00408 -0.00002 84 10 H 1S -0.00669 0.00804 -0.00800 0.01433 -0.00134 85 2S -0.00966 0.00597 -0.00790 0.02271 -0.00162 86 11 H 1S 0.00684 0.00274 -0.01703 -0.01180 -0.00145 87 2S 0.00774 -0.00244 -0.01679 -0.01607 -0.00212 88 12 C 1S 0.00367 0.00462 0.00547 -0.00072 0.00003 89 2S 0.01133 -0.02171 -0.02076 0.00095 -0.00073 90 2PX 0.05090 -0.01864 -0.05819 0.00182 -0.00945 91 2PY 0.10073 -0.02349 -0.08200 -0.00186 0.00120 92 2PZ 0.01672 -0.00002 -0.01619 0.00391 0.00077 93 3S -0.00328 -0.03194 -0.02267 0.00906 -0.00265 94 3PX 0.00812 -0.00846 -0.02702 0.00322 -0.00534 95 3PY 0.03658 -0.01112 -0.03998 -0.00584 -0.00014 96 3PZ 0.00683 0.00051 -0.01065 -0.00303 0.00061 97 4XX 0.00175 0.00375 -0.00167 -0.00036 0.00084 98 4YY 0.00514 -0.00215 0.00049 -0.00078 -0.00045 99 4ZZ -0.00519 0.00017 0.00272 0.00072 -0.00025 100 4XY 0.00829 0.00072 -0.00482 -0.00030 0.00009 101 4XZ 0.00038 0.00005 -0.00011 0.00289 0.00009 102 4YZ -0.00034 0.00006 0.00034 0.00785 0.00001 103 13 H 1S -0.02720 -0.00578 0.01813 0.01511 -0.00286 104 2S -0.03102 0.00103 0.02546 0.03329 -0.00198 105 14 H 1S -0.02233 -0.00449 0.01603 -0.01539 -0.00243 106 2S -0.01322 -0.00215 0.01695 -0.03380 -0.00229 41 42 43 44 45 41 4YY 0.00125 42 4ZZ 0.00028 0.00091 43 4XY 0.00024 0.00011 0.00108 44 4XZ -0.00001 0.00001 -0.00002 0.00015 45 4YZ 0.00007 0.00001 -0.00002 -0.00012 0.00095 46 4 C 1S -0.00039 -0.00033 -0.00032 0.00004 0.00007 47 2S 0.00106 0.00029 0.00060 -0.00006 -0.00008 48 2PX 0.00096 0.00020 0.00103 -0.00006 0.00000 49 2PY 0.00026 0.00037 0.00254 -0.00006 0.00011 50 2PZ -0.00025 -0.00004 0.00018 -0.00074 -0.00249 51 3S 0.00039 0.00089 0.00248 -0.00004 -0.00091 52 3PX 0.00001 0.00020 0.00142 -0.00001 -0.00039 53 3PY 0.00024 0.00014 0.00210 -0.00006 0.00020 54 3PZ -0.00028 -0.00001 0.00018 -0.00020 -0.00252 55 4XX -0.00032 -0.00001 -0.00019 0.00001 -0.00001 56 4YY 0.00014 0.00000 0.00012 0.00000 0.00000 57 4ZZ 0.00003 0.00000 -0.00002 0.00000 0.00002 58 4XY 0.00016 0.00005 -0.00013 0.00000 0.00003 59 4XZ 0.00000 -0.00001 0.00001 -0.00009 0.00007 60 4YZ -0.00001 -0.00002 0.00001 -0.00006 -0.00005 61 5 H 1S 0.00002 -0.00026 0.00101 0.00001 -0.00004 62 2S 0.00089 -0.00075 0.00058 0.00002 -0.00006 63 6 H 1S 0.00923 0.00064 0.00624 -0.00016 -0.00020 64 2S 0.00664 0.00144 0.00877 -0.00024 -0.00057 65 7 H 1S -0.00989 -0.00532 -0.00272 0.00000 0.00018 66 2S -0.00986 -0.00208 -0.00334 0.00000 0.00045 67 8 H 1S -0.00143 0.00000 -0.00052 0.00002 -0.00007 68 2S -0.00292 -0.00008 -0.00087 0.00005 -0.00017 69 9 C 1S 0.00082 -0.00004 -0.00064 0.00001 0.00009 70 2S -0.00179 0.00022 0.00101 -0.00001 -0.00022 71 2PX -0.00593 -0.00033 0.00385 0.00002 -0.00040 72 2PY 0.00084 -0.00053 0.00004 0.00005 0.00007 73 2PZ 0.00006 0.00030 -0.00005 0.00001 0.00094 74 3S -0.00249 0.00026 0.00163 -0.00010 -0.00004 75 3PX -0.00378 0.00006 0.00126 -0.00005 -0.00009 76 3PY 0.00111 -0.00030 0.00007 -0.00011 0.00046 77 3PZ 0.00020 0.00003 -0.00003 -0.00014 0.00087 78 4XX -0.00006 -0.00007 0.00033 0.00000 -0.00001 79 4YY 0.00011 0.00002 -0.00015 -0.00001 -0.00004 80 4ZZ 0.00009 0.00004 -0.00009 0.00001 0.00007 81 4XY 0.00003 -0.00004 0.00013 -0.00001 -0.00003 82 4XZ -0.00003 -0.00004 0.00005 -0.00010 -0.00030 83 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00010 84 10 H 1S 0.00079 0.00042 -0.00046 0.00018 0.00130 85 2S 0.00106 0.00042 -0.00054 0.00040 0.00196 86 11 H 1S 0.00076 0.00011 -0.00030 -0.00020 -0.00110 87 2S 0.00127 -0.00010 -0.00025 -0.00048 -0.00123 88 12 C 1S -0.00387 0.00108 -0.00510 0.00002 -0.00020 89 2S 0.00615 -0.00270 0.00964 -0.00002 0.00032 90 2PX 0.00785 -0.00219 0.00271 -0.00001 0.00058 91 2PY -0.00409 -0.00486 0.01093 -0.00002 -0.00060 92 2PZ -0.00071 -0.00095 0.00068 -0.00432 -0.01180 93 3S 0.00722 -0.00204 0.01166 -0.00033 0.00025 94 3PX 0.00464 -0.00028 0.00172 -0.00014 0.00026 95 3PY -0.00140 -0.00185 0.00579 0.00005 -0.00109 96 3PZ -0.00047 -0.00031 0.00077 -0.00189 -0.00529 97 4XX -0.00069 -0.00004 0.00014 -0.00001 -0.00007 98 4YY 0.00022 -0.00028 -0.00019 -0.00007 -0.00030 99 4ZZ 0.00035 0.00027 -0.00029 0.00010 0.00039 100 4XY -0.00019 -0.00039 0.00035 -0.00001 -0.00006 101 4XZ -0.00010 -0.00002 -0.00003 -0.00021 -0.00023 102 4YZ -0.00004 0.00001 -0.00001 0.00003 0.00106 103 13 H 1S 0.00503 0.00066 0.00013 0.00219 0.00828 104 2S 0.00272 0.00133 -0.00262 0.00157 0.00871 105 14 H 1S 0.00498 0.00033 -0.00098 -0.00158 -0.00609 106 2S 0.00284 0.00045 -0.00295 -0.00097 -0.00709 46 47 48 49 50 46 4 C 1S 2.05336 47 2S -0.06458 0.32848 48 2PX -0.00667 0.01926 0.39787 49 2PY -0.00451 -0.00026 0.01854 0.41488 50 2PZ -0.00088 0.00091 0.00077 0.00125 0.33739 51 3S -0.16544 0.25903 -0.00566 0.03049 0.00840 52 3PX 0.00984 -0.03156 0.15072 0.02089 -0.00227 53 3PY 0.00430 -0.00920 0.00486 0.11617 -0.00425 54 3PZ -0.00164 0.00250 -0.00204 -0.00395 0.23273 55 4XX -0.01940 0.00019 -0.01765 0.00828 -0.00041 56 4YY -0.01655 -0.00325 0.00810 -0.00898 -0.00082 57 4ZZ -0.01105 -0.01620 -0.00053 -0.00054 0.00044 58 4XY 0.00017 0.00052 0.01017 0.01263 -0.00011 59 4XZ -0.00012 0.00026 0.00024 -0.00003 0.00951 60 4YZ -0.00033 0.00076 0.00032 -0.00111 0.00972 61 5 H 1S 0.01369 -0.02737 -0.01434 -0.04097 -0.00062 62 2S 0.01796 -0.03037 -0.02734 -0.09556 0.00094 63 6 H 1S -0.00779 0.01776 0.02000 0.02182 0.00110 64 2S -0.01293 0.02671 0.04723 0.04591 0.00216 65 7 H 1S 0.00013 -0.00036 0.00010 -0.00452 -0.00024 66 2S 0.00136 -0.00204 -0.00577 -0.01445 0.00021 67 8 H 1S -0.05115 0.09542 -0.24806 0.04764 -0.00139 68 2S -0.01182 0.02172 -0.24247 0.06058 -0.00293 69 9 C 1S 0.01348 -0.02673 -0.02097 0.06581 0.00177 70 2S -0.02525 0.04477 0.04057 -0.13313 -0.00253 71 2PX 0.01468 -0.03188 0.00536 0.05606 0.00207 72 2PY -0.07372 0.15630 0.07516 -0.29902 -0.00188 73 2PZ 0.00767 -0.01971 -0.00521 0.03008 0.04364 74 3S -0.00183 0.02126 0.06781 -0.15292 -0.01480 75 3PX 0.00261 -0.00267 0.00590 0.02532 0.00792 76 3PY -0.01825 0.05267 0.03222 -0.14060 0.00503 77 3PZ 0.00188 -0.00669 0.00253 0.02142 0.01066 78 4XX 0.00200 -0.00495 -0.00782 0.00686 0.00017 79 4YY -0.00688 0.01239 0.00618 -0.00618 0.00067 80 4ZZ 0.00282 -0.00648 -0.00119 0.00803 0.00000 81 4XY 0.00312 -0.00562 0.00799 0.00873 -0.00006 82 4XZ 0.00002 0.00012 -0.00006 0.00015 -0.00162 83 4YZ -0.00002 0.00007 0.00012 -0.00023 0.01190 84 10 H 1S 0.00788 -0.02178 0.00223 0.02450 -0.00183 85 2S 0.01666 -0.03445 -0.00750 0.06409 -0.03310 86 11 H 1S 0.00842 -0.01979 0.00368 0.03613 0.00925 87 2S 0.00831 -0.01559 0.00681 0.05326 0.04041 88 12 C 1S -0.00186 0.00442 0.00741 -0.00713 0.00053 89 2S 0.00475 -0.00969 -0.01540 0.01691 0.00022 90 2PX -0.01116 0.02769 0.03203 -0.02787 -0.00114 91 2PY 0.00584 -0.01793 -0.00923 0.02602 0.00209 92 2PZ -0.00119 0.00200 0.00091 -0.00242 0.00767 93 3S 0.00050 -0.00926 -0.03866 0.03904 -0.00738 94 3PX -0.00859 0.02218 0.04389 -0.02560 -0.00131 95 3PY 0.00014 -0.00657 0.00253 0.02557 -0.00479 96 3PZ 0.00076 -0.00149 -0.00231 -0.00049 0.01546 97 4XX 0.00035 -0.00126 -0.00027 0.00038 0.00018 98 4YY -0.00038 0.00089 0.00073 -0.00127 0.00068 99 4ZZ -0.00021 0.00069 0.00011 -0.00062 -0.00067 100 4XY 0.00115 -0.00260 -0.00257 0.00657 0.00021 101 4XZ -0.00019 0.00044 0.00016 -0.00085 -0.00208 102 4YZ 0.00018 -0.00044 -0.00005 0.00096 -0.00371 103 13 H 1S -0.00143 0.00562 0.00298 -0.00670 -0.01258 104 2S -0.00144 0.00466 0.00782 -0.00964 -0.01887 105 14 H 1S -0.00464 0.01271 0.00601 -0.01940 0.01142 106 2S -0.00636 0.01526 0.01559 -0.02540 0.01171 51 52 53 54 55 51 3S 0.23080 52 3PX -0.02794 0.06573 53 3PY 0.00257 0.00834 0.03660 54 3PZ 0.00816 -0.00274 -0.00456 0.16288 55 4XX 0.00409 -0.00649 0.00163 -0.00016 0.00179 56 4YY -0.00483 0.00324 -0.00164 -0.00061 -0.00099 57 4ZZ -0.01191 0.00157 0.00025 0.00019 0.00003 58 4XY 0.00033 0.00440 0.00286 -0.00035 -0.00026 59 4XZ 0.00034 -0.00008 -0.00014 0.00645 -0.00001 60 4YZ 0.00080 -0.00025 -0.00059 0.00749 0.00001 61 5 H 1S -0.05816 -0.00960 -0.00540 0.00020 -0.00726 62 2S -0.05952 -0.01696 -0.02059 0.00214 -0.00748 63 6 H 1S 0.04034 0.01249 0.02144 0.00112 -0.00272 64 2S 0.05064 0.02655 0.02911 0.00184 -0.00370 65 7 H 1S 0.01110 -0.00264 -0.00158 0.00016 0.00193 66 2S 0.01153 -0.00601 -0.00618 0.00059 0.00363 67 8 H 1S 0.09896 -0.10459 0.00946 0.00085 0.01495 68 2S 0.04234 -0.09228 0.01456 -0.00069 0.01606 69 9 C 1S 0.00753 -0.00220 0.00417 0.00069 0.00277 70 2S 0.00889 0.01409 -0.02327 -0.00094 -0.00604 71 2PX -0.01091 -0.00111 0.02634 0.00252 0.00698 72 2PY 0.10634 -0.00474 -0.09053 0.00138 -0.00886 73 2PZ -0.01519 0.00399 0.01200 0.00666 -0.00038 74 3S -0.01510 0.02427 -0.02521 -0.00882 -0.00892 75 3PX 0.00579 -0.00201 0.01178 0.00588 0.00365 76 3PY 0.02926 -0.00249 -0.04208 0.00492 -0.00502 77 3PZ -0.00567 0.00356 0.00753 -0.00350 -0.00021 78 4XX -0.00266 -0.00246 0.00242 0.00020 0.00072 79 4YY 0.00944 0.00030 -0.00259 0.00098 -0.00031 80 4ZZ -0.00525 0.00103 0.00257 -0.00075 -0.00003 81 4XY -0.00450 0.00490 0.00292 -0.00006 -0.00034 82 4XZ 0.00055 -0.00001 -0.00011 0.00002 0.00009 83 4YZ 0.00014 0.00003 -0.00021 0.00904 -0.00004 84 10 H 1S -0.02690 0.01179 0.01317 -0.01594 -0.00241 85 2S -0.02942 0.00813 0.02108 -0.03669 -0.00021 86 11 H 1S -0.02180 0.01155 0.01275 0.01639 -0.00133 87 2S -0.01147 0.00990 0.01311 0.03699 -0.00038 88 12 C 1S -0.00170 0.00206 -0.00406 0.00060 -0.00098 89 2S -0.00627 -0.00851 0.01030 -0.00014 0.00211 90 2PX 0.02434 0.01694 -0.01845 -0.00167 -0.00668 91 2PY 0.00972 0.02572 0.02696 0.00295 0.00151 92 2PZ 0.01358 0.00711 -0.00222 0.00542 0.00004 93 3S 0.00211 -0.01342 0.02106 -0.00551 0.00313 94 3PX 0.01737 0.01809 -0.01139 -0.00162 -0.00537 95 3PY 0.00889 0.01627 0.01776 -0.00234 0.00035 96 3PZ 0.00628 0.00306 -0.00032 0.01113 0.00019 97 4XX 0.00004 0.00089 0.00126 0.00022 0.00016 98 4YY -0.00026 0.00009 -0.00099 0.00053 -0.00017 99 4ZZ -0.00033 -0.00108 -0.00089 -0.00063 -0.00012 100 4XY -0.00059 0.00074 0.00239 0.00016 0.00017 101 4XZ 0.00054 0.00011 -0.00025 -0.00116 0.00002 102 4YZ -0.00109 -0.00008 0.00069 -0.00328 0.00001 103 13 H 1S -0.01003 -0.01131 -0.00583 -0.01148 -0.00098 104 2S -0.01205 -0.00831 -0.00720 -0.01783 -0.00128 105 14 H 1S 0.00450 -0.00866 -0.01528 0.00914 -0.00118 106 2S 0.00626 -0.00251 -0.01742 0.01143 -0.00188 56 57 58 59 60 56 4YY 0.00135 57 4ZZ 0.00029 0.00093 58 4XY 0.00002 -0.00002 0.00102 59 4XZ -0.00004 0.00000 -0.00001 0.00031 60 4YZ -0.00006 -0.00003 -0.00006 0.00035 0.00086 61 5 H 1S 0.01033 0.00093 -0.00073 -0.00008 0.00023 62 2S 0.00935 0.00149 -0.00382 0.00000 0.00063 63 6 H 1S 0.00059 -0.00014 -0.00020 0.00002 0.00003 64 2S 0.00096 -0.00067 0.00082 0.00005 0.00006 65 7 H 1S -0.00126 0.00003 -0.00072 0.00004 0.00004 66 2S -0.00250 -0.00006 -0.00154 0.00011 0.00014 67 8 H 1S -0.00904 -0.00507 -0.00526 -0.00007 -0.00007 68 2S -0.00969 -0.00190 -0.00518 -0.00015 -0.00032 69 9 C 1S -0.00647 0.00136 0.00246 0.00011 0.00017 70 2S 0.01102 -0.00323 -0.00481 -0.00015 -0.00026 71 2PX -0.00637 0.00036 -0.00886 0.00032 0.00073 72 2PY 0.00386 -0.00637 -0.00845 0.00015 0.00036 73 2PZ 0.00039 0.00114 0.00102 -0.00022 -0.01390 74 3S 0.01285 -0.00199 -0.00571 -0.00039 -0.00004 75 3PX -0.00350 -0.00042 -0.00467 0.00040 0.00056 76 3PY 0.00256 -0.00195 -0.00390 0.00036 0.00092 77 3PZ 0.00013 0.00040 0.00090 -0.00023 -0.00627 78 4XX -0.00049 0.00019 -0.00033 0.00001 0.00005 79 4YY 0.00000 -0.00052 0.00006 0.00006 0.00034 80 4ZZ 0.00017 0.00031 0.00050 -0.00005 -0.00044 81 4XY 0.00028 0.00023 0.00063 0.00000 0.00005 82 4XZ -0.00008 -0.00003 -0.00004 0.00003 0.00071 83 4YZ 0.00007 0.00000 0.00004 0.00039 0.00089 84 10 H 1S 0.00478 0.00084 0.00315 -0.00103 -0.00941 85 2S 0.00128 0.00161 0.00399 -0.00182 -0.00959 86 11 H 1S 0.00422 0.00044 0.00386 0.00076 0.00698 87 2S 0.00119 0.00060 0.00433 0.00174 0.00772 88 12 C 1S 0.00033 -0.00013 0.00153 -0.00003 -0.00008 89 2S -0.00093 0.00025 -0.00296 0.00008 0.00020 90 2PX 0.00262 0.00019 0.00914 -0.00015 -0.00034 91 2PY -0.00014 -0.00065 -0.00300 0.00011 0.00001 92 2PZ -0.00003 -0.00035 -0.00014 0.00052 0.00093 93 3S -0.00170 0.00015 -0.00393 -0.00003 0.00008 94 3PX 0.00262 -0.00016 0.00493 -0.00006 -0.00019 95 3PY 0.00009 -0.00036 -0.00096 -0.00024 -0.00037 96 3PZ -0.00015 -0.00005 -0.00020 0.00057 0.00091 97 4XX 0.00012 -0.00003 -0.00031 0.00000 -0.00001 98 4YY 0.00006 -0.00002 0.00015 0.00001 0.00006 99 4ZZ 0.00000 0.00005 0.00021 -0.00002 -0.00007 100 4XY -0.00009 0.00008 0.00022 0.00000 -0.00001 101 4XZ 0.00000 -0.00004 -0.00007 0.00002 0.00028 102 4YZ 0.00001 0.00002 0.00002 -0.00001 -0.00018 103 13 H 1S 0.00029 0.00047 0.00131 -0.00038 -0.00127 104 2S 0.00051 0.00046 0.00171 -0.00034 -0.00188 105 14 H 1S 0.00029 0.00008 0.00126 0.00025 0.00111 106 2S 0.00076 -0.00015 0.00174 -0.00002 0.00123 61 62 63 64 65 61 5 H 1S 0.21671 62 2S 0.17287 0.15933 63 6 H 1S -0.01547 -0.01533 0.21739 64 2S -0.01744 -0.02076 0.17677 0.16620 65 7 H 1S -0.00967 -0.02076 -0.02726 -0.02607 0.20574 66 2S -0.02005 -0.03083 -0.03516 -0.03519 0.17958 67 8 H 1S -0.02621 -0.02505 -0.01080 -0.02229 0.00780 68 2S -0.03476 -0.03545 -0.02267 -0.03375 0.01485 69 9 C 1S -0.00868 -0.01224 -0.00143 -0.00127 -0.00612 70 2S 0.01837 0.02496 0.00274 0.00373 0.01210 71 2PX -0.00453 -0.00140 0.00294 0.00760 0.03958 72 2PY 0.03970 0.07847 0.00321 -0.00325 -0.00492 73 2PZ -0.00447 -0.01312 -0.00071 -0.00074 0.00036 74 3S 0.05165 0.05654 0.01080 0.01226 0.02645 75 3PX -0.00715 -0.00508 0.00002 0.00160 0.03392 76 3PY 0.03419 0.05202 0.00036 -0.00403 -0.01008 77 3PZ -0.00425 -0.00882 -0.00045 0.00012 -0.00108 78 4XX -0.00041 -0.00072 0.00015 0.00018 -0.00004 79 4YY -0.00119 -0.00016 0.00033 0.00034 0.00012 80 4ZZ -0.00052 -0.00202 0.00018 0.00028 -0.00054 81 4XY -0.00146 -0.00299 0.00095 0.00248 -0.00164 82 4XZ -0.00002 0.00025 0.00024 0.00052 0.00000 83 4YZ -0.00001 0.00008 0.00015 0.00026 -0.00011 84 10 H 1S -0.00400 -0.01618 0.00012 0.00138 -0.00519 85 2S -0.01207 -0.02522 -0.00059 0.00038 -0.00771 86 11 H 1S -0.00676 -0.01584 0.00210 0.00614 -0.00731 87 2S -0.01290 -0.01988 0.00245 0.00703 -0.01287 88 12 C 1S -0.00119 -0.00140 -0.00857 -0.01165 0.01310 89 2S 0.00260 0.00393 0.01818 0.02486 -0.02729 90 2PX -0.00137 -0.00541 0.01955 0.02924 -0.03859 91 2PY 0.00351 -0.00126 0.03646 0.07576 -0.03139 92 2PZ 0.00066 0.00038 0.00480 0.01379 -0.00152 93 3S 0.00470 0.00662 0.04995 0.05614 -0.05604 94 3PX 0.00179 -0.00010 0.02366 0.02826 -0.02405 95 3PY -0.00134 -0.00458 0.03012 0.04945 -0.02191 96 3PZ 0.00040 -0.00034 0.00502 0.01003 0.00043 97 4XX -0.00023 -0.00105 0.00078 0.00176 0.00693 98 4YY 0.00071 0.00147 -0.00201 -0.00216 -0.00308 99 4ZZ 0.00016 0.00022 -0.00041 -0.00188 -0.00062 100 4XY -0.00052 -0.00158 0.00104 0.00269 0.00176 101 4XZ 0.00016 0.00034 -0.00003 0.00020 0.00030 102 4YZ -0.00020 -0.00037 0.00002 -0.00015 0.00017 103 13 H 1S 0.00005 0.00192 -0.00394 -0.01677 -0.00989 104 2S -0.00082 0.00044 -0.01251 -0.02636 0.00010 105 14 H 1S 0.00182 0.00602 -0.00708 -0.01714 -0.00900 106 2S 0.00193 0.00651 -0.01437 -0.02258 -0.00570 66 67 68 69 70 66 2S 0.17545 67 8 H 1S 0.01528 0.20590 68 2S 0.02660 0.18506 0.18662 69 9 C 1S -0.00774 0.01350 0.01813 2.05059 70 2S 0.01463 -0.02922 -0.03485 -0.05400 0.30646 71 2PX 0.06629 0.02479 0.05557 0.00646 -0.01194 72 2PY 0.00027 -0.03900 -0.08531 0.00097 -0.00013 73 2PZ -0.00051 0.00009 0.00574 0.00167 -0.00422 74 3S 0.02733 -0.05972 -0.06220 -0.18849 0.28774 75 3PX 0.04896 0.01569 0.02892 -0.00084 -0.00124 76 3PY -0.00890 -0.02625 -0.04585 -0.00020 -0.00769 77 3PZ -0.00218 -0.00141 0.00084 -0.00071 -0.00277 78 4XX 0.00073 0.00544 0.00729 -0.01611 -0.00479 79 4YY 0.00008 -0.00092 -0.00417 -0.01659 -0.00281 80 4ZZ -0.00147 -0.00111 0.00010 -0.01776 0.00003 81 4XY -0.00295 -0.00632 -0.00466 -0.00165 0.00339 82 4XZ -0.00005 0.00027 0.00034 0.00032 -0.00039 83 4YZ -0.00025 -0.00029 -0.00040 -0.00147 0.00319 84 10 H 1S -0.01276 -0.01285 -0.00888 -0.05039 0.09830 85 2S -0.01373 -0.00318 0.00414 -0.00242 0.01548 86 11 H 1S -0.01672 -0.01189 -0.00860 -0.05660 0.11105 87 2S -0.02165 -0.00897 -0.00740 -0.01114 0.03129 88 12 C 1S 0.01597 -0.00717 -0.00912 0.00686 -0.01304 89 2S -0.02929 0.01443 0.01873 -0.01322 0.01823 90 2PX -0.07613 -0.04269 -0.07110 0.04963 -0.10055 91 2PY -0.06111 0.00994 0.02593 -0.01259 0.02677 92 2PZ -0.00783 -0.00010 0.00091 -0.00022 -0.00005 93 3S -0.05663 0.03205 0.03562 0.00506 0.00877 94 3PX -0.04097 -0.03990 -0.05714 0.01394 -0.03713 95 3PY -0.03575 0.00181 0.00868 -0.00402 0.01471 96 3PZ -0.00214 0.00123 0.00244 0.00073 -0.00106 97 4XX 0.00680 0.00084 0.00232 -0.00542 0.00959 98 4YY -0.00466 -0.00101 -0.00176 0.00135 -0.00324 99 4ZZ 0.00053 -0.00054 -0.00153 0.00129 -0.00359 100 4XY -0.00119 0.00140 0.00216 0.00114 -0.00228 101 4XZ 0.00035 0.00008 0.00012 -0.00049 0.00081 102 4YZ 0.00027 0.00006 0.00022 -0.00012 0.00026 103 13 H 1S -0.00428 -0.00555 -0.01397 0.00683 -0.01707 104 2S 0.00780 -0.00918 -0.01629 0.00732 -0.01539 105 14 H 1S -0.00502 -0.00740 -0.01776 0.00760 -0.01901 106 2S -0.00397 -0.01416 -0.02428 0.00784 -0.01688 71 72 73 74 75 71 2PX 0.35842 72 2PY 0.01044 0.39798 73 2PZ -0.00029 -0.00174 0.40980 74 3S 0.01776 0.02903 -0.01772 0.29746 75 3PX 0.18676 0.01311 0.00153 0.01449 0.10008 76 3PY 0.00068 0.17862 -0.01399 0.00977 0.00247 77 3PZ -0.00261 -0.00634 0.17799 -0.00916 -0.00084 78 4XX 0.01283 -0.00664 -0.00064 -0.00343 0.00609 79 4YY -0.00399 0.01362 -0.00839 -0.00126 -0.00136 80 4ZZ -0.00889 -0.01283 0.01100 -0.00020 -0.00485 81 4XY -0.00637 -0.01232 -0.00220 0.00267 -0.00381 82 4XZ 0.00136 -0.00147 -0.02015 0.00029 0.00054 83 4YZ -0.00234 -0.00338 -0.01336 0.00266 -0.00102 84 10 H 1S -0.09167 -0.08389 0.24016 0.07495 -0.04737 85 2S -0.06767 -0.08380 0.21996 -0.00244 -0.03695 86 11 H 1S -0.10900 -0.14457 -0.18931 0.09376 -0.05831 87 2S -0.08969 -0.11069 -0.17603 0.01816 -0.04847 88 12 C 1S -0.05341 0.00651 -0.00002 0.00353 -0.01665 89 2S 0.10889 -0.01237 0.00061 0.01123 0.04401 90 2PX -0.29041 0.04910 -0.00164 -0.11816 -0.15926 91 2PY 0.06319 -0.00945 0.00052 0.02768 0.01751 92 2PZ -0.00051 0.00015 -0.00771 0.00175 -0.00154 93 3S 0.12852 -0.02297 -0.00107 0.00131 0.05134 94 3PX -0.15251 0.03960 -0.00056 -0.04258 -0.08232 95 3PY 0.02837 -0.01400 0.00323 0.01472 0.00714 96 3PZ 0.00248 -0.00143 -0.00622 -0.00014 0.00071 97 4XX 0.00801 -0.00435 0.00018 0.01019 0.00462 98 4YY -0.00604 0.00252 -0.00091 -0.00385 -0.00360 99 4ZZ -0.00504 0.00122 0.00111 -0.00381 -0.00227 100 4XY -0.00392 -0.00686 0.00014 -0.00297 -0.00272 101 4XZ 0.00103 0.00004 -0.00850 0.00139 0.00058 102 4YZ -0.00008 -0.00061 0.00265 0.00040 0.00002 103 13 H 1S -0.02712 0.01089 0.02054 -0.02345 -0.01479 104 2S -0.04144 0.01153 0.03406 -0.01851 -0.01837 105 14 H 1S -0.03194 0.01634 -0.01690 -0.02387 -0.01654 106 2S -0.05366 0.02179 -0.02565 -0.01986 -0.02594 76 77 78 79 80 76 3PY 0.08428 77 3PZ -0.00867 0.07809 78 4XX -0.00279 -0.00032 0.00101 79 4YY 0.00601 -0.00366 -0.00031 0.00112 80 4ZZ -0.00588 0.00504 -0.00001 -0.00045 0.00110 81 4XY -0.00549 -0.00062 -0.00020 -0.00031 0.00055 82 4XZ -0.00008 -0.00875 0.00012 0.00035 -0.00055 83 4YZ -0.00084 -0.00608 -0.00004 0.00022 -0.00023 84 10 H 1S -0.04727 0.10662 -0.00348 -0.00746 0.01164 85 2S -0.04549 0.09874 -0.00169 -0.00692 0.01040 86 11 H 1S -0.06012 -0.08031 -0.00250 -0.00024 0.00226 87 2S -0.04312 -0.07516 -0.00159 0.00128 0.00070 88 12 C 1S 0.00137 -0.00085 -0.00540 0.00122 0.00127 89 2S -0.00003 0.00144 0.00959 -0.00312 -0.00355 90 2PX 0.02912 0.00213 -0.00830 0.00543 0.00486 91 2PY -0.01077 -0.00006 0.00345 -0.00428 -0.00041 92 2PZ -0.00322 -0.00356 0.00001 0.00071 -0.00109 93 3S -0.00495 0.00092 0.01073 -0.00406 -0.00373 94 3PX 0.02131 0.00128 -0.00528 0.00356 0.00233 95 3PY -0.01030 0.00140 0.00151 -0.00223 0.00023 96 3PZ -0.00193 -0.00327 0.00023 0.00022 -0.00060 97 4XX -0.00285 -0.00007 0.00014 -0.00033 0.00003 98 4YY 0.00147 -0.00032 -0.00019 0.00021 0.00001 99 4ZZ 0.00103 0.00055 -0.00016 0.00018 0.00011 100 4XY -0.00329 0.00019 0.00007 -0.00028 0.00033 101 4XZ 0.00017 -0.00358 0.00000 0.00017 -0.00026 102 4YZ -0.00010 0.00155 -0.00004 -0.00014 0.00017 103 13 H 1S 0.01157 0.01074 0.00077 0.00035 0.00070 104 2S 0.00978 0.01704 -0.00150 0.00055 0.00179 105 14 H 1S 0.01210 -0.00744 0.00051 0.00252 -0.00154 106 2S 0.01229 -0.01226 -0.00188 0.00326 -0.00098 81 82 83 84 85 81 4XY 0.00094 82 4XZ 0.00014 0.00119 83 4YZ 0.00027 0.00065 0.00105 84 10 H 1S 0.00410 -0.01239 -0.00660 0.21506 85 2S 0.00294 -0.01151 -0.00807 0.17343 0.16029 86 11 H 1S 0.00899 0.00960 0.01032 -0.02258 -0.05230 87 2S 0.00695 0.00928 0.00985 -0.05464 -0.06486 88 12 C 1S 0.00163 -0.00042 0.00029 0.00703 0.00718 89 2S -0.00299 0.00069 -0.00054 -0.01734 -0.01522 90 2PX 0.00412 -0.00088 0.00045 0.02780 0.03896 91 2PY 0.00644 0.00063 0.00044 0.00019 -0.00363 92 2PZ 0.00048 0.00919 -0.00045 -0.02129 -0.03628 93 3S -0.00269 0.00124 -0.00089 -0.02381 -0.01743 94 3PX 0.00232 -0.00045 0.00024 0.01738 0.01871 95 3PY 0.00365 0.00045 -0.00006 0.00494 0.00254 96 3PZ 0.00029 0.00418 0.00039 -0.01259 -0.01963 97 4XX 0.00021 0.00004 0.00009 0.00220 -0.00008 98 4YY 0.00007 0.00021 0.00002 -0.00101 -0.00080 99 4ZZ -0.00025 -0.00032 -0.00007 0.00080 0.00189 100 4XY 0.00052 0.00005 0.00007 0.00178 0.00209 101 4XZ 0.00005 0.00071 0.00020 -0.00541 -0.00551 102 4YZ 0.00007 -0.00056 -0.00017 0.00301 0.00388 103 13 H 1S -0.00256 -0.00631 -0.00088 0.02068 0.03296 104 2S -0.00185 -0.00670 -0.00152 0.03245 0.04251 105 14 H 1S -0.00319 0.00468 0.00023 -0.02212 -0.02549 106 2S -0.00176 0.00471 0.00075 -0.02179 -0.02647 86 87 88 89 90 86 11 H 1S 0.21255 87 2S 0.16415 0.14422 88 12 C 1S 0.00797 0.00803 2.05033 89 2S -0.01965 -0.01731 -0.05428 0.30637 90 2PX 0.03383 0.05422 -0.00409 0.00752 0.35158 91 2PY 0.00336 0.00011 0.00406 -0.00643 -0.00118 92 2PZ 0.01721 0.02673 -0.00142 0.00378 0.00007 93 3S -0.02405 -0.01933 -0.18710 0.29028 -0.00892 94 3PX 0.01904 0.02705 0.00115 -0.00217 0.17870 95 3PY 0.00517 0.00215 -0.00067 -0.00544 -0.00100 96 3PZ 0.00940 0.01465 0.00063 0.00278 -0.00008 97 4XX 0.00269 -0.00004 -0.01564 -0.00551 -0.01206 98 4YY 0.00053 0.00168 -0.01729 -0.00158 0.00702 99 4ZZ -0.00146 -0.00093 -0.01774 0.00018 0.00440 100 4XY 0.00309 0.00301 0.00088 -0.00173 0.00631 101 4XZ 0.00417 0.00399 0.00080 -0.00148 -0.00195 102 4YZ -0.00185 -0.00248 0.00124 -0.00280 -0.00041 103 13 H 1S -0.02212 -0.02228 -0.05052 0.09856 0.05798 104 2S -0.02435 -0.02587 -0.00238 0.01529 0.03725 105 14 H 1S 0.00857 0.01886 -0.05612 0.11019 0.05379 106 2S 0.01816 0.02589 -0.01043 0.02997 0.04836 91 92 93 94 95 91 2PY 0.39357 92 2PZ 0.00127 0.41008 93 3S 0.04207 0.01711 0.30200 94 3PX -0.01119 0.00591 -0.01059 0.09552 95 3PY 0.18866 0.01330 0.02118 -0.00391 0.09313 96 3PZ 0.00834 0.17850 0.00943 0.00234 0.00943 97 4XX 0.00941 0.00060 -0.00333 -0.00602 0.00466 98 4YY 0.00078 0.00865 -0.00045 0.00328 0.00043 99 4ZZ -0.01428 -0.01095 -0.00051 0.00251 -0.00708 100 4XY 0.01522 0.00121 -0.00030 0.00226 0.00734 101 4XZ 0.00042 0.01350 -0.00072 -0.00072 0.00046 102 4YZ 0.00410 -0.02036 -0.00248 -0.00046 0.00109 103 13 H 1S -0.10902 -0.24073 0.07316 0.02731 -0.06096 104 2S -0.10246 -0.22234 -0.00586 0.01879 -0.05736 105 14 H 1S -0.17398 0.18969 0.08883 0.03243 -0.07818 106 2S -0.13972 0.17778 0.01258 0.03000 -0.06104 96 97 98 99 100 96 3PZ 0.07860 97 4XX 0.00055 0.00123 98 4YY 0.00356 -0.00025 0.00076 99 4ZZ -0.00505 -0.00041 -0.00005 0.00105 100 4XY 0.00084 0.00028 0.00018 -0.00054 0.00095 101 4XZ 0.00586 0.00011 0.00025 -0.00041 0.00001 102 4YZ -0.00898 0.00012 -0.00047 0.00042 0.00011 103 13 H 1S -0.10724 -0.00650 -0.00438 0.01144 -0.00455 104 2S -0.09998 -0.00450 -0.00428 0.01027 -0.00420 105 14 H 1S 0.07975 -0.00754 0.00491 0.00208 -0.00601 106 2S 0.07484 -0.00558 0.00520 0.00067 -0.00443 101 102 103 104 105 101 4XZ 0.00068 102 4YZ -0.00055 0.00148 103 13 H 1S -0.00889 0.01078 0.21470 104 2S -0.00769 0.01162 0.17402 0.16105 105 14 H 1S 0.00518 -0.01319 -0.02260 -0.05139 0.21270 106 2S 0.00512 -0.01252 -0.05370 -0.06231 0.16626 106 106 2S 0.14725 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05237 2 2S -0.01375 0.32622 3 2PX 0.00000 0.00000 0.39290 4 2PY 0.00000 0.00000 0.00000 0.42508 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.34411 6 3S -0.02930 0.19853 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07879 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.05716 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.13379 10 4XX -0.00135 -0.00265 0.00000 0.00000 0.00000 11 4YY -0.00163 0.00261 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01129 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00018 -0.00123 -0.00004 0.00000 17 2S -0.00018 0.00499 0.02603 0.00060 0.00000 18 2PX -0.00116 0.02428 0.07239 0.00251 0.00001 19 2PY -0.00003 0.00088 0.00297 -0.00038 0.00000 20 2PZ 0.00000 0.00000 0.00001 0.00000 0.00443 21 3S -0.00024 0.00974 0.02981 0.00295 -0.00002 22 3PX -0.00131 0.01960 0.02019 0.00178 -0.00001 23 3PY 0.00006 -0.00106 0.00297 0.00673 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00591 25 4XX -0.00012 0.00251 0.00178 0.00037 0.00000 26 4YY 0.00000 -0.00027 -0.00082 0.00002 0.00000 27 4ZZ 0.00000 -0.00017 -0.00036 -0.00003 0.00000 28 4XY -0.00001 0.00018 0.00040 0.00080 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00113 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00005 -0.00018 -0.00006 0.00000 33 2PX 0.00000 -0.00012 -0.00029 -0.00008 0.00000 34 2PY 0.00000 -0.00010 -0.00024 -0.00008 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S 0.00003 -0.00112 -0.00034 -0.00250 0.00001 37 3PX 0.00004 -0.00156 0.00075 -0.00153 0.00001 38 3PY 0.00006 -0.00118 -0.00202 -0.00089 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00112 40 4XX 0.00000 0.00001 0.00006 0.00001 0.00000 41 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00006 0.00001 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 -0.00095 -0.00171 -0.00254 0.00000 47 2S -0.00094 0.01634 0.02194 0.03119 -0.00001 48 2PX -0.00176 0.02243 0.00705 0.03957 0.00000 49 2PY -0.00233 0.03014 0.03833 0.02523 0.00002 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.03942 51 3S -0.00049 0.01622 0.01344 0.02855 -0.00001 52 3PX -0.00094 0.01428 -0.00228 0.01227 0.00001 53 3PY -0.00107 0.01193 0.01217 -0.00027 0.00001 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.05487 55 4XX 0.00000 -0.00017 -0.00098 0.00129 0.00000 56 4YY -0.00007 0.00063 0.00189 -0.00194 0.00000 57 4ZZ 0.00000 -0.00051 -0.00042 -0.00073 0.00000 58 4XY -0.00026 0.00230 0.00058 0.00185 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00128 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00194 61 5 H 1S -0.00204 0.03243 0.00944 0.08871 0.00000 62 2S -0.00135 0.01388 0.00583 0.05838 -0.00001 63 6 H 1S 0.00000 -0.00008 -0.00041 -0.00002 0.00000 64 2S 0.00011 -0.00153 -0.00763 -0.00067 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00006 0.00031 0.00003 0.00000 67 8 H 1S 0.00000 -0.00021 -0.00052 -0.00010 0.00000 68 2S 0.00023 -0.00357 -0.00849 -0.00097 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00005 -0.00001 -0.00020 0.00000 71 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 2PY 0.00000 -0.00026 -0.00007 -0.00073 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 74 3S 0.00001 -0.00070 0.00013 -0.00418 0.00000 75 3PX -0.00001 -0.00005 0.00006 0.00031 0.00000 76 3PY 0.00013 -0.00297 -0.00009 -0.00687 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00077 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00001 0.00001 0.00007 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00001 0.00000 0.00002 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00017 0.00005 0.00034 -0.00046 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00008 0.00005 0.00025 -0.00015 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 -0.00001 0.00000 90 2PX 0.00000 0.00000 0.00000 -0.00001 0.00000 91 2PY 0.00000 -0.00001 -0.00002 -0.00002 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00002 -0.00037 -0.00026 -0.00043 0.00000 94 3PX 0.00001 -0.00018 0.00006 -0.00040 0.00000 95 3PY 0.00003 -0.00037 -0.00072 0.00003 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00009 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00001 0.00002 0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00001 0.00000 6 7 8 9 10 6 3S 0.22252 7 3PX 0.00000 0.05395 8 3PY 0.00000 0.00000 0.03679 9 3PZ 0.00000 0.00000 0.00000 0.16198 10 4XX -0.00139 0.00000 0.00000 0.00000 0.00136 11 4YY 0.00321 0.00000 0.00000 0.00000 -0.00029 12 4ZZ -0.00702 0.00000 0.00000 0.00000 0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00025 -0.00132 -0.00013 0.00000 -0.00012 17 2S 0.00938 0.01790 0.00212 0.00000 0.00260 18 2PX 0.03043 0.02350 0.00027 0.00000 0.00225 19 2PY -0.00105 0.00216 0.00717 0.00000 0.00028 20 2PZ -0.00002 -0.00001 0.00000 0.00575 0.00000 21 3S 0.00612 0.01842 0.00271 -0.00004 0.00361 22 3PX 0.01845 0.00586 0.00002 -0.00002 0.00137 23 3PY -0.00172 0.00194 0.00662 0.00000 0.00026 24 3PZ -0.00004 -0.00001 0.00000 0.00474 0.00000 25 4XX 0.00265 0.00132 -0.00008 0.00000 0.00005 26 4YY -0.00125 -0.00155 -0.00004 0.00000 -0.00002 27 4ZZ -0.00039 -0.00036 -0.00006 0.00000 -0.00004 28 4XY 0.00024 0.00007 0.00009 0.00000 -0.00003 29 4XZ 0.00000 0.00000 0.00000 0.00108 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 31 3 C 1S 0.00000 0.00011 -0.00006 0.00000 0.00000 32 2S -0.00072 -0.00230 0.00027 0.00000 0.00000 33 2PX -0.00263 -0.00370 0.00079 0.00000 0.00001 34 2PY 0.00102 -0.00128 0.00129 0.00000 0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00101 0.00000 36 3S -0.00090 -0.00147 -0.00161 0.00002 -0.00003 37 3PX -0.00365 -0.00137 0.00106 0.00002 0.00007 38 3PY 0.00113 -0.00221 0.00043 0.00000 -0.00005 39 3PZ -0.00001 0.00000 -0.00001 -0.00551 0.00000 40 4XX 0.00020 0.00049 -0.00008 0.00000 0.00000 41 4YY -0.00012 -0.00026 0.00004 0.00000 0.00000 42 4ZZ 0.00001 0.00002 -0.00002 0.00000 0.00000 43 4XY 0.00017 0.00016 0.00007 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00003 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00026 -0.00087 -0.00081 0.00000 -0.00001 47 2S 0.01260 0.00831 0.01418 -0.00001 -0.00019 48 2PX 0.01254 -0.00202 0.00403 0.00000 -0.00109 49 2PY 0.00942 0.01500 -0.00005 0.00001 0.00073 50 2PZ 0.00000 0.00000 0.00000 0.05436 0.00000 51 3S -0.00075 0.00555 0.01319 -0.00002 0.00039 52 3PX 0.00721 -0.00301 0.00046 0.00001 -0.00099 53 3PY -0.00007 0.00798 0.00100 0.00001 0.00008 54 3PZ 0.00000 0.00000 0.00000 0.08978 0.00000 55 4XX -0.00038 -0.00076 0.00063 0.00000 0.00010 56 4YY 0.00096 0.00074 -0.00095 0.00000 -0.00027 57 4ZZ -0.00071 -0.00021 -0.00046 0.00000 0.00000 58 4XY 0.00062 -0.00007 0.00000 0.00000 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00072 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00119 0.00000 61 5 H 1S 0.04206 0.00405 0.03631 0.00000 -0.00121 62 2S 0.03221 0.00404 0.02987 -0.00001 -0.00261 63 6 H 1S -0.00336 -0.00307 0.00034 0.00000 0.00002 64 2S -0.01457 -0.01189 0.00118 0.00000 -0.00002 65 7 H 1S 0.00005 0.00018 -0.00002 0.00000 0.00000 66 2S 0.00106 0.00263 -0.00007 0.00000 0.00000 67 8 H 1S -0.00212 -0.00180 0.00033 0.00000 0.00013 68 2S -0.00772 -0.00895 0.00018 0.00001 0.00129 69 9 C 1S 0.00000 0.00002 0.00003 0.00000 0.00000 70 2S -0.00060 -0.00020 -0.00138 0.00000 0.00000 71 2PX -0.00029 0.00027 -0.00016 0.00000 0.00000 72 2PY -0.00046 -0.00119 0.00125 0.00000 -0.00001 73 2PZ 0.00000 0.00000 0.00000 -0.00149 0.00000 74 3S -0.00101 -0.00026 -0.00642 0.00000 -0.00017 75 3PX -0.00050 0.00113 0.00006 0.00000 0.00000 76 3PY -0.00070 -0.00134 -0.00008 0.00000 -0.00033 77 3PZ 0.00000 0.00000 0.00000 -0.00394 0.00000 78 4XX -0.00007 0.00000 -0.00007 0.00000 0.00000 79 4YY 0.00012 -0.00001 0.00035 0.00000 0.00000 80 4ZZ 0.00001 0.00003 -0.00006 0.00000 0.00000 81 4XY 0.00001 -0.00006 -0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00033 0.00000 84 10 H 1S 0.00002 0.00011 -0.00020 -0.00042 0.00000 85 2S 0.00027 0.00060 -0.00052 -0.00303 0.00001 86 11 H 1S 0.00002 0.00005 -0.00002 -0.00011 0.00000 87 2S 0.00026 0.00037 0.00033 -0.00122 0.00000 88 12 C 1S 0.00002 0.00001 0.00002 0.00000 0.00000 89 2S -0.00030 -0.00010 -0.00023 0.00000 0.00000 90 2PX -0.00008 0.00004 -0.00004 0.00000 0.00000 91 2PY -0.00163 -0.00063 -0.00173 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00006 0.00000 93 3S -0.00337 -0.00109 -0.00159 0.00000 0.00001 94 3PX -0.00039 -0.00012 -0.00004 0.00000 0.00002 95 3PY -0.00696 -0.00230 -0.00392 -0.00001 -0.00002 96 3PZ 0.00001 0.00000 0.00001 0.00076 0.00000 97 4XX -0.00001 0.00001 -0.00006 0.00000 0.00000 98 4YY 0.00000 -0.00004 0.00005 0.00000 0.00000 99 4ZZ 0.00002 0.00001 0.00003 0.00000 0.00000 100 4XY 0.00002 0.00001 0.00004 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 103 13 H 1S 0.00003 0.00001 0.00006 0.00001 0.00000 104 2S 0.00070 0.00015 0.00066 0.00018 0.00000 105 14 H 1S 0.00001 0.00000 0.00002 0.00000 0.00000 106 2S 0.00028 0.00003 0.00035 0.00004 0.00000 11 12 13 14 15 11 4YY 0.00154 12 4ZZ -0.00005 0.00091 13 4XY 0.00000 0.00000 0.00114 14 4XZ 0.00000 0.00000 0.00000 0.00066 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00033 16 2 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 17 2S -0.00029 -0.00017 0.00018 0.00000 0.00000 18 2PX -0.00081 -0.00039 0.00046 0.00000 0.00000 19 2PY 0.00002 0.00000 0.00080 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00112 0.00003 21 3S -0.00189 -0.00042 0.00000 0.00000 0.00000 22 3PX -0.00166 -0.00050 0.00003 0.00000 0.00000 23 3PY -0.00004 0.00004 0.00008 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00109 0.00001 25 4XX -0.00002 -0.00004 -0.00003 0.00000 0.00000 26 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 27 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 28 4XY -0.00001 0.00000 -0.00014 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00010 0.00001 30 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 0.00000 0.00001 0.00000 0.00000 33 2PX 0.00001 0.00000 0.00003 0.00000 0.00000 34 2PY 0.00001 0.00000 0.00003 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 36 3S 0.00012 0.00001 0.00016 0.00000 0.00000 37 3PX 0.00009 0.00001 0.00014 0.00000 0.00000 38 3PY 0.00014 -0.00001 0.00007 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00024 -0.00003 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S -0.00006 0.00000 -0.00028 0.00000 0.00000 47 2S 0.00070 -0.00051 0.00233 0.00000 0.00000 48 2PX 0.00224 -0.00048 0.00060 0.00000 0.00000 49 2PY -0.00156 -0.00059 0.00174 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00138 0.00153 51 3S -0.00042 -0.00081 0.00097 0.00000 0.00000 52 3PX 0.00063 -0.00036 -0.00005 0.00000 0.00000 53 3PY -0.00058 -0.00033 0.00001 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00086 0.00087 55 4XX -0.00037 0.00000 0.00002 0.00000 0.00000 56 4YY 0.00016 -0.00001 -0.00011 0.00000 0.00000 57 4ZZ -0.00001 0.00003 -0.00006 0.00000 0.00000 58 4XY -0.00003 -0.00005 0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00002 0.00006 60 4YZ 0.00000 0.00000 0.00000 0.00006 0.00005 61 5 H 1S 0.00581 -0.00075 0.00171 0.00000 0.00000 62 2S 0.00538 -0.00087 0.00038 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 64 2S -0.00001 0.00005 0.00016 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00002 0.00000 0.00002 0.00000 0.00000 68 2S -0.00067 0.00009 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00003 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00016 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00048 0.00001 -0.00003 0.00000 0.00000 75 3PX -0.00001 -0.00001 -0.00002 0.00000 0.00000 76 3PY 0.00105 0.00001 -0.00005 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00005 0.00000 0.00000 0.00000 -0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00002 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00001 0.00001 -0.00001 0.00000 0.00000 94 3PX -0.00005 0.00000 0.00001 0.00000 0.00000 95 3PY 0.00000 0.00001 -0.00004 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05261 17 2S -0.01384 0.32644 18 2PX 0.00000 0.00000 0.39291 19 2PY 0.00000 0.00000 0.00000 0.42974 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33910 21 3S -0.02942 0.20150 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.07358 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.06548 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.13238 25 4XX -0.00149 -0.00034 0.00000 0.00000 0.00000 26 4YY -0.00148 0.00003 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01129 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00091 -0.00058 -0.00365 0.00000 32 2S -0.00091 0.01565 0.00749 0.04571 -0.00001 33 2PX -0.00071 0.00877 -0.00079 0.02171 0.00000 34 2PY -0.00339 0.04361 0.01983 0.07013 0.00003 35 2PZ 0.00000 0.00000 0.00000 0.00001 0.03939 36 3S -0.00029 0.01293 0.00319 0.03500 -0.00001 37 3PX -0.00031 0.00571 0.00149 0.00599 0.00000 38 3PY -0.00189 0.02166 0.00817 0.00742 0.00002 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.05488 40 4XX 0.00003 -0.00081 -0.00002 -0.00105 0.00000 41 4YY -0.00023 0.00249 0.00219 -0.00105 0.00000 42 4ZZ 0.00000 -0.00052 -0.00016 -0.00102 0.00000 43 4XY -0.00014 0.00130 0.00029 0.00256 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00042 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00278 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00006 -0.00029 -0.00001 0.00000 48 2PX 0.00000 -0.00023 -0.00062 -0.00001 0.00000 49 2PY 0.00000 -0.00004 -0.00013 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00003 -0.00128 -0.00152 -0.00119 0.00001 52 3PX 0.00009 -0.00245 -0.00081 -0.00102 0.00001 53 3PY 0.00003 -0.00053 -0.00145 0.00031 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00113 55 4XX 0.00000 0.00003 0.00017 -0.00001 0.00000 56 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00010 -0.00034 -0.00015 0.00000 62 2S 0.00013 -0.00189 -0.00568 -0.00300 0.00000 63 6 H 1S -0.00199 0.03149 0.04036 0.05832 0.00000 64 2S -0.00124 0.01294 0.02544 0.03981 -0.00001 65 7 H 1S 0.00000 -0.00022 -0.00038 -0.00026 0.00000 66 2S 0.00024 -0.00360 -0.00630 -0.00337 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00008 0.00038 -0.00001 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 71 2PX 0.00000 -0.00001 0.00000 -0.00002 0.00000 72 2PY 0.00000 -0.00001 -0.00003 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00002 -0.00039 -0.00058 -0.00027 0.00000 75 3PX 0.00002 -0.00038 0.00005 -0.00058 0.00000 76 3PY 0.00002 -0.00019 -0.00097 0.00037 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00001 0.00002 0.00001 0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00001 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00005 0.00000 -0.00022 0.00000 90 2PX 0.00000 -0.00001 0.00001 -0.00004 0.00000 91 2PY 0.00000 -0.00025 0.00001 -0.00080 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 93 3S 0.00001 -0.00052 -0.00025 -0.00354 0.00000 94 3PX 0.00001 -0.00016 0.00051 -0.00064 0.00000 95 3PY 0.00011 -0.00274 -0.00028 -0.00574 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00065 97 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 98 4YY 0.00000 0.00002 0.00000 0.00012 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00016 0.00000 0.00038 -0.00041 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00008 0.00000 0.00030 -0.00013 21 22 23 24 25 21 3S 0.22554 22 3PX 0.00000 0.04838 23 3PY 0.00000 0.00000 0.04203 24 3PZ 0.00000 0.00000 0.00000 0.16072 25 4XX 0.00139 0.00000 0.00000 0.00000 0.00116 26 4YY -0.00010 0.00000 0.00000 0.00000 -0.00015 27 4ZZ -0.00706 0.00000 0.00000 0.00000 0.00004 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00008 -0.00027 -0.00142 0.00000 0.00002 32 2S 0.01102 0.00162 0.02088 -0.00001 -0.00078 33 2PX 0.00695 0.00136 0.00293 0.00000 -0.00002 34 2PY 0.01732 0.00897 0.00469 0.00002 -0.00124 35 2PZ 0.00000 0.00000 0.00000 0.05474 0.00000 36 3S -0.00364 0.00032 0.01697 -0.00002 -0.00137 37 3PX 0.00470 0.00123 0.00050 0.00000 -0.00047 38 3PY 0.00487 0.00620 -0.00080 0.00002 -0.00104 39 3PZ 0.00000 0.00000 0.00000 0.09034 0.00000 40 4XX -0.00125 -0.00045 -0.00019 0.00000 0.00004 41 4YY 0.00224 0.00081 -0.00078 0.00000 -0.00009 42 4ZZ -0.00072 -0.00006 -0.00064 0.00000 0.00001 43 4XY 0.00033 0.00009 0.00008 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00022 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00166 0.00000 46 4 C 1S 0.00001 0.00008 -0.00005 0.00000 0.00000 47 2S -0.00094 -0.00230 0.00050 0.00000 0.00001 48 2PX -0.00252 -0.00401 0.00201 0.00000 0.00008 49 2PY 0.00079 0.00094 -0.00051 0.00000 0.00002 50 2PZ 0.00000 0.00000 0.00000 -0.00102 0.00000 51 3S -0.00078 -0.00135 -0.00042 0.00002 0.00021 52 3PX -0.00351 -0.00147 0.00182 0.00002 0.00035 53 3PY 0.00056 0.00003 -0.00040 0.00000 0.00005 54 3PZ -0.00001 -0.00001 0.00000 -0.00542 0.00000 55 4XX 0.00047 0.00087 -0.00008 0.00000 0.00000 56 4YY -0.00018 -0.00033 0.00001 0.00000 0.00000 57 4ZZ 0.00001 0.00000 -0.00002 0.00000 0.00000 58 4XY 0.00005 0.00004 -0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00383 -0.00307 0.00035 0.00000 0.00000 62 2S -0.01579 -0.01113 0.00042 0.00000 -0.00035 63 6 H 1S 0.03784 0.01619 0.02679 0.00000 0.00037 64 2S 0.02622 0.01462 0.02317 -0.00001 0.00049 65 7 H 1S -0.00253 -0.00136 0.00012 0.00000 0.00007 66 2S -0.00830 -0.00636 -0.00156 0.00001 0.00085 67 8 H 1S 0.00005 0.00017 -0.00002 0.00000 0.00000 68 2S 0.00117 0.00271 -0.00017 0.00000 0.00000 69 9 C 1S 0.00002 0.00002 0.00001 0.00000 0.00000 70 2S -0.00032 -0.00027 -0.00012 0.00000 0.00000 71 2PX -0.00046 0.00020 -0.00042 0.00000 0.00000 72 2PY -0.00107 -0.00131 -0.00048 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00005 0.00000 74 3S -0.00343 -0.00229 -0.00086 0.00000 0.00000 75 3PX -0.00226 0.00027 -0.00101 0.00000 0.00005 76 3PY -0.00445 -0.00401 -0.00090 -0.00001 -0.00007 77 3PZ 0.00001 0.00000 0.00001 0.00063 0.00000 78 4XX 0.00001 0.00005 -0.00005 0.00000 0.00000 79 4YY -0.00003 -0.00007 0.00002 0.00000 0.00000 80 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 81 4XY 0.00002 0.00002 0.00004 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 84 10 H 1S 0.00003 0.00002 0.00003 0.00001 0.00000 85 2S 0.00060 0.00034 0.00033 0.00020 0.00000 86 11 H 1S 0.00001 0.00001 0.00001 0.00000 0.00000 87 2S 0.00023 0.00009 0.00021 0.00005 0.00000 88 12 C 1S 0.00001 -0.00001 0.00011 0.00000 0.00000 89 2S -0.00067 0.00004 -0.00220 0.00000 0.00000 90 2PX 0.00009 0.00013 0.00004 0.00000 0.00000 91 2PY -0.00072 0.00085 -0.00176 0.00000 -0.00001 92 2PZ 0.00000 0.00000 0.00000 -0.00141 0.00000 93 3S -0.00068 -0.00006 -0.00751 0.00000 -0.00009 94 3PX 0.00003 0.00144 -0.00017 0.00000 0.00000 95 3PY -0.00104 0.00107 -0.00311 0.00000 -0.00017 96 3PZ 0.00000 0.00000 0.00000 -0.00344 0.00000 97 4XX -0.00006 0.00001 -0.00009 0.00000 0.00000 98 4YY 0.00012 -0.00001 0.00035 0.00000 0.00000 99 4ZZ 0.00000 -0.00002 -0.00001 0.00000 0.00000 100 4XY 0.00001 -0.00005 0.00001 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00032 0.00000 103 13 H 1S -0.00001 0.00000 -0.00009 -0.00038 0.00000 104 2S 0.00008 -0.00002 0.00030 -0.00274 0.00001 105 14 H 1S 0.00002 -0.00001 0.00005 -0.00010 0.00000 106 2S 0.00025 -0.00003 0.00096 -0.00111 0.00000 26 27 28 29 30 26 4YY 0.00087 27 4ZZ 0.00002 0.00092 28 4XY 0.00000 0.00000 0.00173 29 4XZ 0.00000 0.00000 0.00000 0.00052 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 31 3 C 1S -0.00021 0.00000 -0.00016 0.00000 0.00000 32 2S 0.00240 -0.00051 0.00131 0.00000 0.00000 33 2PX 0.00202 -0.00021 0.00030 0.00000 0.00000 34 2PY -0.00039 -0.00090 0.00214 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00065 0.00233 36 3S 0.00194 -0.00074 0.00063 0.00000 0.00000 37 3PX 0.00045 -0.00014 0.00018 0.00000 0.00000 38 3PY -0.00006 -0.00063 0.00009 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00042 0.00137 40 4XX -0.00014 0.00001 -0.00001 0.00000 0.00000 41 4YY 0.00013 -0.00005 -0.00023 0.00000 0.00000 42 4ZZ -0.00005 0.00003 -0.00003 0.00000 0.00000 43 4XY -0.00012 -0.00003 -0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00004 0.00013 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00001 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00004 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 51 3S -0.00002 0.00001 0.00011 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00014 0.00000 0.00000 53 3PY 0.00002 0.00000 -0.00003 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00029 -0.00005 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00001 0.00000 0.00004 0.00000 0.00000 62 2S 0.00027 0.00005 0.00026 0.00000 0.00000 63 6 H 1S 0.00139 -0.00074 0.00473 0.00000 0.00000 64 2S 0.00180 -0.00087 0.00107 0.00000 0.00000 65 7 H 1S -0.00003 0.00000 0.00008 0.00000 0.00000 66 2S -0.00057 0.00011 0.00034 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00001 0.00001 -0.00001 0.00000 0.00000 75 3PX -0.00005 0.00000 -0.00001 0.00000 0.00000 76 3PY 0.00003 0.00001 -0.00002 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00002 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00012 0.00000 0.00002 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00031 0.00000 0.00006 0.00000 0.00000 94 3PX 0.00005 0.00000 -0.00009 0.00000 0.00000 95 3PY 0.00076 -0.00001 0.00010 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00004 0.00000 0.00000 0.00000 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00001 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05306 32 2S -0.01407 0.32737 33 2PX 0.00000 0.00000 0.38462 34 2PY 0.00000 0.00000 0.00000 0.41735 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33818 36 3S -0.03075 0.21427 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07541 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08056 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13417 40 4XX -0.00158 0.00114 0.00000 0.00000 0.00000 41 4YY -0.00130 -0.00257 0.00000 0.00000 0.00000 42 4ZZ -0.00087 -0.01134 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 48 2PX 0.00000 -0.00001 -0.00004 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00002 -0.00039 -0.00074 -0.00018 0.00000 52 3PX 0.00003 -0.00020 0.00004 -0.00040 0.00000 53 3PY 0.00000 -0.00002 -0.00003 -0.00016 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00101 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00010 0.00013 0.00026 0.00000 63 6 H 1S 0.00000 -0.00035 0.00000 -0.00097 0.00000 64 2S 0.00034 -0.00446 -0.00002 -0.01281 0.00000 65 7 H 1S -0.00119 0.02282 0.07725 0.00094 0.00000 66 2S -0.00123 0.01264 0.06302 0.00053 0.00001 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00001 -0.00004 -0.00001 0.00000 71 2PX 0.00000 -0.00006 -0.00018 -0.00004 0.00000 72 2PY 0.00000 -0.00001 -0.00001 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00000 -0.00028 -0.00146 -0.00021 0.00000 75 3PX 0.00007 -0.00180 -0.00395 -0.00085 0.00000 76 3PY -0.00001 -0.00002 0.00034 0.00003 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00026 78 4XX 0.00000 0.00000 0.00001 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00002 0.00006 0.00002 0.00005 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00005 0.00009 0.00005 0.00002 88 12 C 1S 0.00000 -0.00016 -0.00039 -0.00078 0.00000 89 2S -0.00015 0.00433 0.00767 0.01643 0.00000 90 2PX -0.00037 0.00808 0.00268 0.02035 0.00000 91 2PY -0.00087 0.01885 0.02163 0.03381 0.00000 92 2PZ 0.00000 0.00001 0.00001 0.00003 0.00210 93 3S -0.00018 0.00648 0.01373 0.02205 -0.00001 94 3PX -0.00054 0.00586 -0.00163 0.01317 0.00000 95 3PY -0.00152 0.02036 0.01413 0.01067 0.00001 96 3PZ 0.00000 0.00001 0.00000 0.00003 0.00163 97 4XX -0.00001 0.00009 -0.00034 0.00068 0.00000 98 4YY -0.00005 0.00113 0.00137 -0.00054 0.00000 99 4ZZ 0.00000 -0.00028 -0.00018 -0.00043 0.00000 100 4XY -0.00007 0.00141 0.00026 0.00187 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00030 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00085 103 13 H 1S 0.00000 -0.00025 -0.00005 -0.00052 -0.00005 104 2S 0.00028 -0.00419 -0.00105 -0.00632 -0.00195 105 14 H 1S 0.00000 -0.00008 -0.00003 -0.00031 -0.00003 106 2S 0.00007 -0.00116 -0.00033 -0.00448 -0.00113 36 37 38 39 40 36 3S 0.23721 37 3PX 0.00000 0.05252 38 3PY 0.00000 0.00000 0.05313 39 3PZ 0.00000 0.00000 0.00000 0.16597 40 4XX 0.00290 0.00000 0.00000 0.00000 0.00172 41 4YY -0.00285 0.00000 0.00000 0.00000 -0.00031 42 4ZZ -0.00750 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00002 0.00004 0.00000 0.00000 0.00000 47 2S -0.00043 -0.00043 0.00003 0.00000 0.00000 48 2PX -0.00115 -0.00097 -0.00004 0.00000 0.00000 49 2PY 0.00013 0.00032 -0.00018 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00102 0.00000 51 3S -0.00276 -0.00266 -0.00046 0.00002 0.00002 52 3PX -0.00314 -0.00154 -0.00081 0.00001 -0.00001 53 3PY 0.00026 0.00053 -0.00056 0.00000 0.00000 54 3PZ 0.00002 0.00001 0.00000 -0.00611 0.00000 55 4XX -0.00001 -0.00001 -0.00002 0.00000 0.00000 56 4YY 0.00002 0.00001 0.00000 0.00000 0.00000 57 4ZZ 0.00001 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00001 0.00001 -0.00002 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00009 0.00005 0.00015 0.00000 0.00000 62 2S 0.00144 0.00093 0.00191 0.00000 -0.00001 63 6 H 1S -0.00470 0.00014 -0.00170 0.00000 -0.00002 64 2S -0.01597 0.00037 -0.01231 0.00000 -0.00034 65 7 H 1S 0.03622 0.04871 0.00097 0.00000 0.00581 66 2S 0.03041 0.05035 0.00072 0.00001 0.00613 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00010 0.00000 -0.00003 0.00000 0.00000 69 9 C 1S -0.00001 0.00001 0.00001 0.00000 0.00000 70 2S -0.00013 -0.00068 -0.00021 0.00000 0.00000 71 2PX -0.00075 -0.00112 -0.00098 0.00000 0.00003 72 2PY 0.00015 0.00080 0.00004 0.00000 0.00000 73 2PZ 0.00000 -0.00001 0.00000 0.00012 0.00000 74 3S 0.00007 -0.00316 -0.00107 -0.00001 0.00013 75 3PX -0.00315 -0.00437 -0.00251 0.00001 0.00058 76 3PY 0.00078 0.00223 0.00066 0.00000 -0.00007 77 3PZ -0.00001 -0.00001 0.00000 0.00121 0.00000 78 4XX 0.00001 0.00005 0.00002 0.00000 0.00000 79 4YY -0.00002 0.00000 -0.00001 0.00000 0.00000 80 4ZZ 0.00000 -0.00003 0.00002 0.00000 0.00000 81 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00000 -0.00003 0.00000 84 10 H 1S -0.00002 -0.00008 0.00003 0.00004 0.00000 85 2S -0.00033 -0.00046 0.00026 0.00055 -0.00001 86 11 H 1S 0.00001 -0.00002 0.00005 0.00002 0.00000 87 2S 0.00019 0.00014 0.00052 0.00023 -0.00001 88 12 C 1S 0.00017 -0.00028 -0.00048 0.00000 0.00000 89 2S 0.00315 0.00610 0.00857 0.00000 -0.00008 90 2PX 0.00637 -0.00101 0.01125 0.00000 -0.00039 91 2PY 0.01852 0.00454 0.00804 0.00000 0.00019 92 2PZ 0.00001 0.00000 0.00002 0.00073 0.00000 93 3S -0.00160 0.01051 0.01096 -0.00002 -0.00059 94 3PX 0.00267 -0.00225 0.00880 0.00000 -0.00084 95 3PY 0.01768 0.00362 -0.00040 0.00001 -0.00005 96 3PZ 0.00002 0.00000 0.00002 -0.00148 0.00000 97 4XX 0.00039 -0.00059 0.00061 0.00000 0.00003 98 4YY 0.00133 0.00062 -0.00014 0.00000 -0.00009 99 4ZZ -0.00100 -0.00004 -0.00086 0.00000 -0.00001 100 4XY 0.00064 0.00002 0.00023 0.00000 0.00001 101 4XZ 0.00000 0.00000 0.00000 0.00023 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00090 0.00000 103 13 H 1S -0.00245 0.00036 -0.00346 -0.00165 -0.00001 104 2S -0.00917 -0.00013 -0.00970 -0.00724 -0.00018 105 14 H 1S -0.00122 0.00019 -0.00225 -0.00077 0.00000 106 2S -0.00289 0.00023 -0.00578 -0.00409 -0.00013 41 42 43 44 45 41 4YY 0.00125 42 4ZZ 0.00009 0.00091 43 4XY 0.00000 0.00000 0.00108 44 4XZ 0.00000 0.00000 0.00000 0.00015 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00095 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00000 0.00001 -0.00001 0.00000 0.00000 52 3PX 0.00000 0.00001 -0.00002 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 6 H 1S 0.00024 0.00000 0.00002 0.00000 0.00000 64 2S 0.00102 0.00012 0.00010 0.00000 0.00000 65 7 H 1S -0.00092 -0.00048 0.00013 0.00000 0.00000 66 2S -0.00315 -0.00066 0.00005 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX -0.00001 0.00000 0.00001 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00004 0.00000 0.00002 0.00000 0.00000 75 3PX -0.00022 0.00000 0.00005 0.00000 0.00000 76 3PY 0.00002 -0.00001 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S -0.00005 0.00000 -0.00007 0.00000 0.00000 89 2S 0.00102 -0.00013 0.00134 0.00000 0.00000 90 2PX 0.00142 -0.00010 0.00020 0.00000 0.00000 91 2PY -0.00068 -0.00033 0.00190 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00025 0.00101 93 3S 0.00187 -0.00039 0.00090 0.00000 0.00000 94 3PX 0.00134 -0.00006 -0.00005 0.00000 0.00000 95 3PY -0.00041 -0.00058 0.00028 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00015 0.00061 97 4XX -0.00014 0.00000 0.00001 0.00000 0.00000 98 4YY 0.00004 -0.00002 -0.00004 0.00000 0.00000 99 4ZZ 0.00002 0.00001 -0.00002 0.00000 0.00000 100 4XY -0.00004 -0.00002 0.00005 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00001 0.00002 102 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00013 103 13 H 1S 0.00009 0.00001 0.00000 0.00001 0.00013 104 2S 0.00036 0.00013 -0.00007 0.00002 0.00041 105 14 H 1S 0.00004 0.00000 0.00000 0.00000 0.00002 106 2S 0.00027 0.00003 -0.00007 0.00001 0.00019 46 47 48 49 50 46 4 C 1S 2.05336 47 2S -0.01415 0.32848 48 2PX 0.00000 0.00000 0.39787 49 2PY 0.00000 0.00000 0.00000 0.41488 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33739 51 3S -0.03048 0.21040 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08588 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.06619 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13260 55 4XX -0.00153 0.00014 0.00000 0.00000 0.00000 56 4YY -0.00131 -0.00231 0.00000 0.00000 0.00000 57 4ZZ -0.00087 -0.01151 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00024 -0.00006 -0.00075 0.00000 62 2S 0.00027 -0.00349 -0.00077 -0.01093 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00011 0.00027 0.00014 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00106 0.02052 0.07477 0.00276 0.00000 68 2S -0.00096 0.00936 0.06228 0.00299 0.00001 69 9 C 1S 0.00000 -0.00027 -0.00011 -0.00156 0.00000 70 2S -0.00026 0.00645 0.00193 0.02786 0.00000 71 2PX -0.00008 0.00152 0.00032 0.00434 0.00000 72 2PY -0.00175 0.03271 0.00582 0.07856 0.00000 73 2PZ 0.00000 0.00002 0.00000 0.00004 0.00339 74 3S -0.00009 0.00645 0.00351 0.03481 -0.00001 75 3PX -0.00007 0.00031 0.00108 0.00229 0.00000 76 3PY -0.00204 0.02681 0.00292 0.02729 0.00001 77 3PZ 0.00000 0.00001 0.00000 0.00003 0.00217 78 4XX 0.00000 -0.00035 0.00005 -0.00080 0.00000 79 4YY -0.00017 0.00305 0.00065 0.00198 0.00000 80 4ZZ 0.00000 -0.00039 -0.00003 -0.00078 0.00000 81 4XY -0.00003 0.00041 0.00072 0.00101 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00146 84 10 H 1S 0.00000 -0.00032 0.00000 -0.00063 -0.00003 85 2S 0.00033 -0.00487 0.00006 -0.00770 -0.00222 86 11 H 1S 0.00000 -0.00010 0.00000 -0.00039 -0.00003 87 2S 0.00009 -0.00143 -0.00005 -0.00493 -0.00130 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00001 -0.00004 -0.00003 0.00000 90 2PX 0.00000 -0.00007 -0.00013 -0.00011 0.00000 91 2PY 0.00000 -0.00004 -0.00004 -0.00007 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 -0.00030 -0.00123 -0.00107 0.00000 94 3PX 0.00008 -0.00171 -0.00251 -0.00170 0.00000 95 3PY 0.00000 -0.00044 0.00017 -0.00094 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00031 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00001 0.00001 0.00002 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00003 0.00005 0.00006 0.00005 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00006 0.00007 0.00012 0.00002 51 52 53 54 55 51 3S 0.23080 52 3PX 0.00000 0.06573 53 3PY 0.00000 0.00000 0.03660 54 3PZ 0.00000 0.00000 0.00000 0.16288 55 4XX 0.00257 0.00000 0.00000 0.00000 0.00179 56 4YY -0.00304 0.00000 0.00000 0.00000 -0.00033 57 4ZZ -0.00750 0.00000 0.00000 0.00000 0.00001 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00453 -0.00047 -0.00107 0.00000 -0.00002 62 2S -0.01611 -0.00175 -0.00865 0.00000 -0.00058 63 6 H 1S 0.00008 0.00010 0.00009 0.00000 0.00000 64 2S 0.00149 0.00183 0.00102 0.00000 -0.00002 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00008 -0.00013 0.00002 0.00000 0.00000 67 8 H 1S 0.03340 0.05167 0.00090 0.00000 0.00550 68 2S 0.02789 0.05390 0.00163 0.00000 0.00639 69 9 C 1S 0.00039 -0.00006 -0.00047 0.00000 0.00000 70 2S 0.00270 0.00163 0.01184 0.00000 -0.00042 71 2PX 0.00057 -0.00020 0.00238 0.00000 0.00004 72 2PY 0.02421 -0.00043 0.01757 0.00000 -0.00103 73 2PZ 0.00001 0.00000 0.00002 0.00136 0.00000 74 3S -0.00782 0.00320 0.01460 -0.00002 -0.00194 75 3PX -0.00076 -0.00097 0.00174 0.00000 -0.00020 76 3PY 0.01695 -0.00037 0.00549 0.00001 -0.00201 77 3PZ 0.00001 0.00000 0.00002 -0.00181 0.00000 78 4XX -0.00058 -0.00013 -0.00097 0.00000 0.00003 79 4YY 0.00288 0.00004 0.00103 0.00000 -0.00004 80 4ZZ -0.00112 0.00009 -0.00101 0.00000 0.00000 81 4XY 0.00016 0.00063 0.00010 0.00000 -0.00001 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00130 0.00000 84 10 H 1S -0.00264 -0.00016 -0.00279 -0.00189 -0.00001 85 2S -0.00915 -0.00021 -0.00863 -0.00840 -0.00002 86 11 H 1S -0.00132 -0.00014 -0.00202 -0.00090 0.00000 87 2S -0.00266 -0.00027 -0.00484 -0.00476 -0.00002 88 12 C 1S -0.00001 0.00002 0.00003 0.00000 0.00000 89 2S -0.00020 -0.00066 -0.00068 0.00000 0.00000 90 2PX -0.00078 -0.00097 -0.00123 0.00000 0.00002 91 2PY 0.00027 0.00171 -0.00099 0.00000 0.00000 92 2PZ 0.00000 -0.00001 0.00000 0.00011 0.00000 93 3S 0.00025 -0.00248 -0.00334 -0.00001 0.00011 94 3PX -0.00321 -0.00312 -0.00283 0.00000 0.00037 95 3PY 0.00141 0.00405 -0.00170 -0.00001 0.00003 96 3PZ -0.00001 -0.00001 0.00000 0.00131 0.00000 97 4XX 0.00000 0.00006 -0.00010 0.00000 0.00000 98 4YY -0.00001 0.00001 0.00005 0.00000 0.00000 99 4ZZ -0.00001 -0.00005 0.00004 0.00000 0.00000 100 4XY 0.00001 -0.00003 0.00008 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 102 4YZ 0.00000 0.00000 0.00000 -0.00005 0.00000 103 13 H 1S -0.00003 -0.00011 0.00005 0.00004 0.00000 104 2S -0.00047 -0.00057 0.00046 0.00050 -0.00001 105 14 H 1S 0.00001 -0.00005 0.00010 0.00002 0.00000 106 2S 0.00018 -0.00013 0.00097 0.00019 -0.00001 56 57 58 59 60 56 4YY 0.00135 57 4ZZ 0.00010 0.00093 58 4XY 0.00000 0.00000 0.00102 59 4XZ 0.00000 0.00000 0.00000 0.00031 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00086 61 5 H 1S 0.00018 0.00000 0.00000 0.00000 0.00000 62 2S 0.00125 0.00011 -0.00010 0.00000 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00089 -0.00044 0.00049 0.00000 0.00000 68 2S -0.00308 -0.00060 0.00014 0.00000 0.00000 69 9 C 1S -0.00016 0.00000 -0.00002 0.00000 0.00000 70 2S 0.00271 -0.00020 0.00035 0.00000 0.00000 71 2PX 0.00067 -0.00001 0.00080 0.00000 0.00000 72 2PY 0.00123 -0.00062 0.00098 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00171 74 3S 0.00392 -0.00042 0.00021 0.00000 0.00000 75 3PX 0.00045 0.00004 0.00060 0.00000 0.00000 76 3PY 0.00102 -0.00077 0.00014 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00090 78 4XX -0.00006 0.00000 -0.00001 0.00000 0.00000 79 4YY 0.00000 -0.00005 -0.00001 0.00000 0.00000 80 4ZZ 0.00002 0.00001 -0.00002 0.00000 0.00000 81 4XY -0.00005 -0.00001 -0.00010 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00004 83 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00019 84 10 H 1S 0.00012 0.00001 0.00001 0.00000 0.00019 85 2S 0.00019 0.00018 0.00002 0.00001 0.00050 86 11 H 1S 0.00004 0.00000 0.00000 0.00000 0.00004 87 2S 0.00013 0.00004 0.00003 0.00000 0.00023 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00001 0.00000 0.00000 90 2PX -0.00001 0.00000 0.00004 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00005 0.00000 0.00009 0.00000 0.00000 94 3PX -0.00020 0.00001 0.00023 0.00000 0.00000 95 3PY 0.00000 -0.00001 0.00003 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21671 62 2S 0.11380 0.15933 63 6 H 1S 0.00000 -0.00040 0.21739 64 2S -0.00046 -0.00284 0.11637 0.16620 65 7 H 1S 0.00000 0.00000 -0.00003 -0.00129 0.20574 66 2S 0.00000 -0.00011 -0.00174 -0.00716 0.11822 67 8 H 1S -0.00002 -0.00095 0.00000 0.00000 0.00000 68 2S -0.00131 -0.00610 0.00000 -0.00011 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00009 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00047 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00010 0.00156 0.00000 0.00009 0.00001 75 3PX 0.00000 -0.00002 0.00000 0.00002 0.00009 76 3PY 0.00027 0.00380 0.00000 -0.00007 -0.00001 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2S -0.00001 -0.00028 0.00000 0.00000 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00011 0.00000 0.00001 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00010 -0.00008 90 2PX 0.00000 0.00000 0.00000 0.00006 -0.00022 91 2PY 0.00000 0.00000 0.00000 0.00046 -0.00010 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00000 0.00005 0.00010 0.00163 -0.00258 94 3PX 0.00000 0.00000 0.00006 0.00066 -0.00282 95 3PY 0.00000 -0.00010 0.00025 0.00359 -0.00146 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00003 98 4YY 0.00000 0.00000 0.00000 -0.00001 -0.00001 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00001 0.00001 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 104 2S 0.00000 0.00000 -0.00001 -0.00031 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 -0.00013 -0.00011 66 67 68 69 70 66 2S 0.17545 67 8 H 1S 0.00000 0.20590 68 2S 0.00001 0.12182 0.18662 69 9 C 1S 0.00000 0.00000 0.00020 2.05059 70 2S 0.00002 -0.00014 -0.00311 -0.01183 0.30646 71 2PX 0.00014 -0.00018 -0.00358 0.00000 0.00000 72 2PY 0.00000 -0.00031 -0.00612 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00036 -0.00352 -0.01420 -0.03473 0.23372 75 3PX 0.00182 -0.00172 -0.00749 0.00000 0.00000 76 3PY -0.00008 -0.00321 -0.01323 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00003 0.00059 -0.00127 -0.00340 79 4YY 0.00000 -0.00001 -0.00036 -0.00131 -0.00200 80 4ZZ 0.00000 0.00000 0.00001 -0.00141 0.00002 81 4XY 0.00000 0.00005 0.00022 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 -0.00001 -0.00037 -0.00158 0.02633 85 2S -0.00005 -0.00013 0.00075 -0.00022 0.00731 86 11 H 1S 0.00000 0.00000 -0.00022 -0.00178 0.02974 87 2S -0.00006 -0.00023 -0.00100 -0.00102 0.01477 88 12 C 1S 0.00013 0.00000 0.00000 0.00000 -0.00004 89 2S -0.00209 0.00000 0.00003 -0.00004 0.00128 90 2PX -0.00532 0.00000 0.00017 -0.00036 0.01160 91 2PY -0.00243 0.00000 0.00004 -0.00002 0.00054 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.01113 0.00002 0.00057 0.00017 0.00188 94 3PX -0.01248 0.00012 0.00222 -0.00117 0.01569 95 3PY -0.00620 0.00000 0.00021 -0.00006 0.00108 96 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00054 0.00000 0.00001 -0.00003 0.00128 98 4YY -0.00026 0.00000 0.00000 0.00000 -0.00009 99 4ZZ 0.00002 0.00000 0.00000 0.00000 -0.00009 100 4XY -0.00004 0.00000 0.00000 0.00000 0.00007 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00014 0.00000 0.00000 0.00000 -0.00005 104 2S 0.00121 0.00000 -0.00007 0.00006 -0.00114 105 14 H 1S -0.00010 0.00000 0.00000 0.00000 -0.00006 106 2S -0.00045 0.00000 -0.00008 0.00007 -0.00125 71 72 73 74 75 71 2PX 0.35842 72 2PY 0.00000 0.39798 73 2PZ 0.00000 0.00000 0.40980 74 3S 0.00000 0.00000 0.00000 0.29746 75 3PX 0.10641 0.00000 0.00000 0.00000 0.10008 76 3PY 0.00000 0.10177 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10141 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00216 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00079 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00013 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.01327 0.00815 0.07657 0.02798 0.00971 85 2S 0.00716 0.00595 0.05124 -0.00171 0.00860 86 11 H 1S 0.01748 0.03137 0.04608 0.03500 0.01323 87 2S 0.01051 0.01755 0.03131 0.01272 0.01250 88 12 C 1S -0.00039 -0.00001 0.00000 0.00012 -0.00139 89 2S 0.01256 0.00025 0.00000 0.00240 0.01859 90 2PX 0.04953 0.00175 0.00000 0.02199 0.03823 91 2PY 0.00226 -0.00027 0.00000 0.00090 0.00116 92 2PZ 0.00000 0.00000 -0.00027 0.00000 0.00001 93 3S 0.02392 0.00074 0.00000 0.00054 0.02770 94 3PX 0.03660 0.00263 0.00000 0.02297 0.02464 95 3PY 0.00188 -0.00182 0.00000 0.00138 0.00088 96 3PZ -0.00001 0.00000 -0.00088 0.00000 0.00000 97 4XX 0.00165 0.00021 0.00000 0.00236 0.00171 98 4YY -0.00032 0.00001 0.00000 -0.00057 -0.00115 99 4ZZ -0.00023 -0.00001 0.00000 -0.00055 -0.00071 100 4XY 0.00023 0.00031 0.00000 0.00008 0.00010 101 4XZ 0.00000 0.00000 0.00048 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 103 13 H 1S -0.00017 -0.00002 -0.00006 -0.00112 -0.00177 104 2S -0.00295 -0.00029 -0.00114 -0.00372 -0.00562 105 14 H 1S -0.00019 -0.00005 -0.00004 -0.00114 -0.00190 106 2S -0.00367 -0.00083 -0.00068 -0.00399 -0.00763 76 77 78 79 80 76 3PY 0.08428 77 3PZ 0.00000 0.07809 78 4XX 0.00000 0.00000 0.00101 79 4YY 0.00000 0.00000 -0.00010 0.00112 80 4ZZ 0.00000 0.00000 0.00000 -0.00015 0.00110 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00650 0.04810 -0.00058 -0.00103 0.00433 85 2S 0.00711 0.05060 -0.00061 -0.00245 0.00427 86 11 H 1S 0.01846 0.02766 -0.00045 -0.00006 0.00060 87 2S 0.01504 0.02940 -0.00058 0.00048 0.00027 88 12 C 1S -0.00002 0.00000 -0.00003 0.00000 0.00000 89 2S 0.00000 0.00001 0.00128 -0.00009 -0.00009 90 2PX 0.00193 -0.00001 0.00171 -0.00029 -0.00023 91 2PY -0.00140 0.00000 0.00016 0.00001 0.00000 92 2PZ 0.00000 -0.00050 0.00000 0.00000 0.00000 93 3S 0.00046 0.00000 0.00249 -0.00060 -0.00054 94 3PX 0.00263 -0.00001 0.00196 -0.00114 -0.00073 95 3PY -0.00400 0.00000 0.00013 -0.00007 0.00001 96 3PZ 0.00000 -0.00134 0.00000 0.00000 0.00000 97 4XX 0.00025 0.00000 0.00004 -0.00002 0.00000 98 4YY -0.00005 0.00000 -0.00001 0.00000 0.00000 99 4ZZ -0.00006 0.00000 -0.00001 0.00000 0.00000 100 4XY 0.00034 0.00000 -0.00001 0.00000 0.00000 101 4XZ 0.00000 0.00041 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 103 13 H 1S -0.00050 -0.00061 0.00000 0.00000 0.00000 104 2S -0.00107 -0.00246 -0.00012 0.00003 0.00010 105 14 H 1S -0.00078 -0.00033 0.00000 0.00000 0.00000 106 2S -0.00202 -0.00141 -0.00015 0.00018 -0.00005 81 82 83 84 85 81 4XY 0.00094 82 4XZ 0.00000 0.00119 83 4YZ 0.00000 0.00000 0.00105 84 10 H 1S 0.00025 0.00251 0.00090 0.21506 85 2S 0.00004 0.00057 0.00027 0.11417 0.16029 86 11 H 1S 0.00137 0.00164 0.00239 -0.00049 -0.00834 87 2S 0.00026 0.00039 0.00055 -0.00871 -0.02713 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00006 89 2S 0.00010 0.00000 0.00000 -0.00005 -0.00112 90 2PX 0.00024 0.00000 0.00000 -0.00018 -0.00294 91 2PY 0.00029 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00052 0.00000 -0.00006 -0.00122 93 3S 0.00007 0.00000 0.00000 -0.00114 -0.00350 94 3PX 0.00009 0.00000 0.00000 -0.00221 -0.00608 95 3PY 0.00038 0.00000 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00048 -0.00001 -0.00071 -0.00284 97 4XX -0.00002 0.00000 0.00000 0.00001 -0.00001 98 4YY 0.00000 0.00000 0.00000 0.00000 -0.00004 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00010 100 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 -0.00007 0.00000 0.00002 0.00017 102 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S 0.00001 0.00002 0.00000 0.00000 0.00022 104 2S 0.00004 0.00019 -0.00002 0.00022 0.00251 105 14 H 1S 0.00001 0.00001 0.00000 -0.00001 -0.00090 106 2S 0.00006 0.00010 -0.00001 -0.00077 -0.00436 86 87 88 89 90 86 11 H 1S 0.21255 87 2S 0.10806 0.14422 88 12 C 1S 0.00000 0.00007 2.05033 89 2S -0.00006 -0.00128 -0.01189 0.30637 90 2PX -0.00022 -0.00418 0.00000 0.00000 0.35158 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ -0.00004 -0.00071 0.00000 0.00000 0.00000 93 3S -0.00115 -0.00388 -0.03448 0.23578 0.00000 94 3PX -0.00247 -0.00899 0.00000 0.00000 0.10182 95 3PY -0.00011 -0.00012 0.00000 0.00000 0.00000 96 3PZ -0.00042 -0.00168 0.00000 0.00000 0.00000 97 4XX 0.00001 0.00000 -0.00124 -0.00391 0.00000 98 4YY 0.00000 0.00008 -0.00137 -0.00112 0.00000 99 4ZZ 0.00000 -0.00005 -0.00140 0.00013 0.00000 100 4XY 0.00000 0.00004 0.00000 0.00000 0.00000 101 4XZ 0.00001 0.00010 0.00000 0.00000 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00000 0.00000 103 13 H 1S -0.00001 -0.00078 -0.00159 0.02640 0.00600 104 2S -0.00086 -0.00426 -0.00022 0.00722 0.00282 105 14 H 1S 0.00000 0.00027 -0.00176 0.02951 0.00418 106 2S 0.00026 0.00242 -0.00095 0.01414 0.00274 91 92 93 94 95 91 2PY 0.39357 92 2PZ 0.00000 0.41008 93 3S 0.00000 0.00000 0.30200 94 3PX 0.00000 0.00000 0.00000 0.09552 95 3PY 0.10749 0.00000 0.00000 0.00000 0.09313 96 3PZ 0.00000 0.10170 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00210 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00028 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00032 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.01531 0.07674 0.02731 0.00400 0.01212 104 2S 0.01052 0.05180 -0.00410 0.00313 0.01295 105 14 H 1S 0.04495 0.04618 0.03316 0.00356 0.02858 106 2S 0.02638 0.03163 0.00881 0.00375 0.02535 96 97 98 99 100 96 3PZ 0.07860 97 4XX 0.00000 0.00123 98 4YY 0.00000 -0.00008 0.00076 99 4ZZ 0.00000 -0.00014 -0.00002 0.00105 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00095 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.04838 -0.00092 -0.00072 0.00425 0.00029 104 2S 0.05123 -0.00159 -0.00154 0.00421 0.00007 105 14 H 1S 0.02748 -0.00098 0.00139 0.00055 0.00053 106 2S 0.02929 -0.00196 0.00202 0.00026 0.00009 101 102 103 104 105 101 4XZ 0.00068 102 4YZ 0.00000 0.00148 103 13 H 1S 0.00129 0.00212 0.21470 104 2S 0.00027 0.00055 0.11456 0.16105 105 14 H 1S 0.00043 0.00364 -0.00049 -0.00819 0.21270 106 2S 0.00010 0.00084 -0.00856 -0.02607 0.10945 106 106 2S 0.14725 Gross orbital populations: 1 1 1 C 1S 1.99185 2 2S 0.70500 3 2PX 0.71138 4 2PY 0.76043 5 2PZ 0.58448 6 3S 0.51785 7 3PX 0.20017 8 3PY 0.20088 9 3PZ 0.43811 10 4XX 0.00185 11 4YY 0.01382 12 4ZZ -0.02423 13 4XY 0.01031 14 4XZ 0.00531 15 4YZ 0.00287 16 2 C 1S 1.99184 17 2S 0.70519 18 2PX 0.70861 19 2PY 0.76853 20 2PZ 0.57798 21 3S 0.51946 22 3PX 0.20626 23 3PY 0.20129 24 3PZ 0.43745 25 4XX 0.00595 26 4YY 0.00533 27 4ZZ -0.02427 28 4XY 0.01434 29 4XZ 0.00406 30 4YZ 0.00440 31 3 C 1S 1.99191 32 2S 0.70412 33 2PX 0.68831 34 2PY 0.75129 35 2PZ 0.56948 36 3S 0.54057 37 3PX 0.25237 38 3PY 0.18310 39 3PZ 0.42235 40 4XX 0.01082 41 4YY 0.00146 42 4ZZ -0.02431 43 4XY 0.01057 44 4XZ 0.00132 45 4YZ 0.00783 46 4 C 1S 1.99190 47 2S 0.70686 48 2PX 0.70910 49 2PY 0.75042 50 2PZ 0.56847 51 3S 0.52679 52 3PX 0.27143 53 3PY 0.15115 54 3PZ 0.41543 55 4XX 0.00960 56 4YY 0.00244 57 4ZZ -0.02464 58 4XY 0.00996 59 4XZ 0.00248 60 4YZ 0.00751 61 5 H 1S 0.53182 62 2S 0.34063 63 6 H 1S 0.53309 64 2S 0.34627 65 7 H 1S 0.50137 66 2S 0.38237 67 8 H 1S 0.50106 68 2S 0.39171 69 9 C 1S 1.99213 70 2S 0.67910 71 2PX 0.63671 72 2PY 0.71341 73 2PZ 0.71900 74 3S 0.62385 75 3PX 0.32147 76 3PY 0.27432 77 3PZ 0.32784 78 4XX -0.00295 79 4YY 0.00117 80 4ZZ 0.00417 81 4XY 0.00726 82 4XZ 0.00765 83 4YZ 0.00803 84 10 H 1S 0.52761 85 2S 0.31657 86 11 H 1S 0.52446 87 2S 0.31828 88 12 C 1S 1.99210 89 2S 0.67724 90 2PX 0.62776 91 2PY 0.69969 92 2PZ 0.71873 93 3S 0.63791 94 3PX 0.29570 95 3PY 0.31654 96 3PZ 0.32864 97 4XX -0.00318 98 4YY 0.00088 99 4ZZ 0.00422 100 4XY 0.00749 101 4XZ 0.00448 102 4YZ 0.01056 103 13 H 1S 0.52794 104 2S 0.31970 105 14 H 1S 0.52530 106 2S 0.32329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831006 0.406711 -0.032997 0.682342 0.361635 -0.041397 2 C 0.406711 4.839911 0.680169 -0.028026 -0.043775 0.358152 3 C -0.032997 0.680169 4.906296 -0.024029 0.005042 -0.051293 4 C 0.682342 -0.028026 -0.024029 4.883937 -0.047707 0.005117 5 H 0.361635 -0.043775 0.005042 -0.047707 0.603629 -0.003704 6 H -0.041397 0.358152 -0.051293 0.005117 -0.003704 0.616316 7 H 0.004234 -0.033012 0.349094 -0.000032 -0.000114 -0.010223 8 H -0.032857 0.004368 0.000076 0.347593 -0.008379 -0.000113 9 C -0.031791 -0.025336 -0.019801 0.372979 0.006258 0.000057 10 H -0.003128 0.001601 0.000151 -0.048066 -0.000294 0.000001 11 H -0.000117 0.000622 0.001342 -0.024567 -0.000111 0.000006 12 C -0.026179 -0.032427 0.367478 -0.022231 -0.000045 0.006906 13 H 0.001857 -0.002799 -0.046626 0.000048 0.000001 -0.000330 14 H 0.000763 0.000251 -0.023704 0.001539 0.000006 -0.000136 7 8 9 10 11 12 1 C 0.004234 -0.032857 -0.031791 -0.003128 -0.000117 -0.026179 2 C -0.033012 0.004368 -0.025336 0.001601 0.000622 -0.032427 3 C 0.349094 0.000076 -0.019801 0.000151 0.001342 0.367478 4 C -0.000032 0.347593 0.372979 -0.048066 -0.024567 -0.022231 5 H -0.000114 -0.008379 0.006258 -0.000294 -0.000111 -0.000045 6 H -0.010223 -0.000113 0.000057 0.000001 0.000006 0.006906 7 H 0.617624 0.000008 0.002348 -0.000049 -0.000056 -0.046494 8 H 0.000008 0.636157 -0.056092 0.000244 -0.001459 0.003386 9 C 0.002348 -0.056092 5.057657 0.359526 0.366908 0.328563 10 H -0.000049 0.000244 0.359526 0.603694 -0.044669 -0.021742 11 H -0.000056 -0.001459 0.366908 -0.044669 0.572893 -0.025080 12 C -0.046494 0.003386 0.328563 -0.021742 -0.025080 5.064460 13 H 0.001072 -0.000074 -0.022380 0.002953 -0.005914 0.358269 14 H -0.000656 -0.000082 -0.025732 -0.006037 0.002948 0.363901 13 14 1 C 0.001857 0.000763 2 C -0.002799 0.000251 3 C -0.046626 -0.023704 4 C 0.000048 0.001539 5 H 0.000001 0.000006 6 H -0.000330 -0.000136 7 H 0.001072 -0.000656 8 H -0.000074 -0.000082 9 C -0.022380 -0.025732 10 H 0.002953 -0.006037 11 H -0.005914 0.002948 12 C 0.358269 0.363901 13 H 0.604868 -0.043306 14 H -0.043306 0.578838 Mulliken charges: 1 1 C -0.120083 2 C -0.126408 3 C -0.111200 4 C -0.098897 5 H 0.127557 6 H 0.120642 7 H 0.116255 8 H 0.107224 9 C -0.313163 10 H 0.155816 11 H 0.157253 12 C -0.318766 13 H 0.152364 14 H 0.151407 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007474 2 C -0.005767 3 C 0.005056 4 C 0.008326 9 C -0.000094 12 C -0.014995 Electronic spatial extent (au): = 540.3254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1516 Y= -0.5666 Z= -0.0027 Tot= 0.5866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2349 YY= -34.1859 ZZ= -38.9582 XY= 0.2688 XZ= -0.2148 YZ= 0.0521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5581 YY= 1.6071 ZZ= -3.1652 XY= 0.2688 XZ= -0.2148 YZ= 0.0521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9241 YYY= 3.0683 ZZZ= 0.0017 XYY= 0.0158 XXY= -0.3703 XXZ= -0.0458 XZZ= -0.7819 YZZ= -3.4374 YYZ= 0.0142 XYZ= -0.1337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -338.7273 YYYY= -317.9577 ZZZZ= -53.2435 XXXY= 1.8816 XXXZ= -0.2187 YYYX= -0.4285 YYYZ= -0.6971 ZZZX= -0.9507 ZZZY= 0.1745 XXYY= -110.3016 XXZZ= -72.9199 YYZZ= -64.9869 XXYZ= 0.6359 YYXZ= 1.4033 ZZXY= 0.8388 N-N= 2.128852143071D+02 E-N=-9.651619486029D+02 KE= 2.306299150486D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.199037 15.886555 2 O -10.198527 15.888534 3 O -10.191323 15.881178 4 O -10.190632 15.882676 5 O -10.183411 15.882296 6 O -10.179457 15.881987 7 O -0.816159 1.446332 8 O -0.742994 1.580187 9 O -0.718198 1.429915 10 O -0.629369 1.449919 11 O -0.561872 1.366793 12 O -0.487564 0.927728 13 O -0.466749 1.304452 14 O -0.437525 0.901236 15 O -0.418702 1.321394 16 O -0.404721 1.155212 17 O -0.373178 1.106139 18 O -0.364282 1.167027 19 O -0.336588 1.344777 20 O -0.297083 1.269522 21 O -0.296066 1.034947 22 O -0.209910 1.206153 23 V -0.006641 1.262724 24 V 0.085420 0.935704 25 V 0.101750 1.463413 26 V 0.111492 1.263633 27 V 0.125837 0.938896 28 V 0.135869 1.469735 29 V 0.141966 0.905677 30 V 0.164436 1.336293 31 V 0.181318 1.260667 32 V 0.197332 1.233370 33 V 0.206624 1.058099 34 V 0.247084 1.661824 35 V 0.262609 1.434271 36 V 0.344584 1.363272 37 V 0.416632 2.066999 38 V 0.492193 1.591634 39 V 0.507274 1.833709 40 V 0.518383 1.924223 41 V 0.533393 1.867265 42 V 0.579563 1.945941 43 V 0.602090 2.093134 44 V 0.607057 2.009871 45 V 0.615854 1.950533 46 V 0.639701 2.108019 47 V 0.647801 2.145700 48 V 0.673128 2.185280 49 V 0.674554 2.255558 50 V 0.700524 2.239816 51 V 0.726677 2.176310 52 V 0.761213 2.566740 53 V 0.828267 2.410659 54 V 0.839683 2.660722 55 V 0.845710 2.663545 56 V 0.871748 2.653383 57 V 0.881142 2.603700 58 V 0.903088 2.369854 59 V 0.915443 2.590235 60 V 0.935788 2.536655 61 V 0.939218 2.505828 62 V 0.945546 2.048922 63 V 0.959287 2.516208 64 V 1.098699 2.283281 65 V 1.104277 2.286464 66 V 1.180735 2.295412 67 V 1.213799 2.255729 68 V 1.289464 2.406314 69 V 1.330465 2.504643 70 V 1.446017 2.485932 71 V 1.479441 2.623439 72 V 1.507303 2.691069 73 V 1.549041 2.686868 74 V 1.637587 2.827916 75 V 1.647593 2.950026 76 V 1.770231 3.029896 77 V 1.777285 2.935348 78 V 1.812996 3.034194 79 V 1.824459 3.051486 80 V 1.882531 3.218904 81 V 1.925404 3.385112 82 V 2.003334 3.411067 83 V 2.052599 3.290204 84 V 2.067812 3.351989 85 V 2.109573 3.496057 86 V 2.178985 3.495776 87 V 2.202197 3.406591 88 V 2.222149 3.516822 89 V 2.330592 3.636214 90 V 2.351338 3.702272 91 V 2.383942 3.640888 92 V 2.474824 3.941013 93 V 2.488762 3.981073 94 V 2.568844 4.028129 95 V 2.579706 3.851261 96 V 2.645190 4.036081 97 V 2.693702 4.603778 98 V 2.728027 4.585299 99 V 2.960592 4.829061 100 V 3.155316 4.979189 101 V 4.049844 10.069606 102 V 4.136814 10.088216 103 V 4.172535 10.206975 104 V 4.335418 10.087416 105 V 4.375333 10.339854 106 V 4.609395 10.449731 Total kinetic energy from orbitals= 2.306299150486D+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 0.013436498 -0.048563899 0.000450316 2 6 0.018270777 0.030700764 -0.000776043 3 6 -0.029032682 -0.033919408 0.019248840 4 6 -0.003273484 0.069696320 -0.020189621 5 1 -0.001008672 -0.001522727 0.001879451 6 1 0.006642977 0.009896868 -0.001885485 7 1 -0.007924401 0.046787209 -0.000383319 8 1 0.001089111 -0.047700368 0.000489613 9 6 -0.005371351 -0.054769386 0.022076567 10 1 -0.011698092 -0.009077965 0.002017301 11 1 0.009978175 0.000015977 -0.004258271 12 6 0.010326551 0.028955305 -0.020902391 13 1 -0.010989359 0.009525690 -0.001574612 14 1 0.009553951 -0.000024381 0.003807653 ------------------------------------------------------------------- Cartesian Forces: Max 0.069696320 RMS 0.022728155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052123769 RMS 0.012817412 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00326 0.00991 0.01165 0.01538 0.01769 Eigenvalues --- 0.01962 0.02222 0.03230 0.03536 0.05494 Eigenvalues --- 0.05768 0.09133 0.09512 0.10501 0.12544 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17373 Eigenvalues --- 0.21862 0.21974 0.22000 0.25410 0.26185 Eigenvalues --- 0.27840 0.28198 0.33750 0.33750 0.33750 Eigenvalues --- 0.33750 0.34051 0.35097 0.35097 0.58855 Eigenvalues --- 0.60473 RFO step: Lambda=-4.66394793D-02 EMin= 3.25576221D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.735 Iteration 1 RMS(Cart)= 0.05647641 RMS(Int)= 0.00112028 Iteration 2 RMS(Cart)= 0.00122404 RMS(Int)= 0.00040402 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00040402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.03980 0.00000 -0.08923 -0.08915 2.82103 R2 2.49633 0.01578 0.00000 0.01739 0.01745 2.51379 R3 2.05518 -0.00161 0.00000 -0.00298 -0.00298 2.05221 R4 2.49634 0.02137 0.00000 0.02317 0.02319 2.51953 R5 2.05518 0.00045 0.00000 0.00084 0.00084 2.05602 R6 2.22988 -0.04726 0.00000 -0.11256 -0.11256 2.11732 R7 2.91487 -0.01647 0.00000 -0.03667 -0.03674 2.87813 R8 2.24877 -0.04767 0.00000 -0.11648 -0.11648 2.13230 R9 2.79378 0.01383 0.00000 0.02649 0.02647 2.82026 R10 2.07754 0.00259 0.00000 0.00494 0.00494 2.08248 R11 2.07753 -0.00378 0.00000 -0.00723 -0.00723 2.07030 R12 3.25033 -0.05212 0.00000 -0.17445 -0.17451 3.07581 R13 2.07754 0.00181 0.00000 0.00346 0.00346 2.08100 R14 2.07754 -0.00380 0.00000 -0.00726 -0.00726 2.07028 A1 2.09425 -0.00050 0.00000 -0.00283 -0.00287 2.09139 A2 2.06491 -0.00064 0.00000 -0.00174 -0.00179 2.06312 A3 2.12403 0.00114 0.00000 0.00457 0.00454 2.12856 A4 2.15331 -0.00777 0.00000 -0.02396 -0.02403 2.12928 A5 2.12397 -0.00835 0.00000 -0.03154 -0.03155 2.09242 A6 2.00591 0.01612 0.00000 0.05550 0.05550 2.06141 A7 2.07665 0.00026 0.00000 0.00513 0.00508 2.08172 A8 2.13356 0.00912 0.00000 0.02398 0.02365 2.15722 A9 2.07298 -0.00937 0.00000 -0.02911 -0.02913 2.04385 A10 2.07665 0.00141 0.00000 0.00165 0.00160 2.07825 A11 2.22208 -0.00716 0.00000 -0.01873 -0.01892 2.20317 A12 1.98446 0.00575 0.00000 0.01708 0.01704 2.00150 A13 1.74735 0.00843 0.00000 0.06517 0.06561 1.81296 A14 2.07351 -0.00799 0.00000 -0.04846 -0.04807 2.02545 A15 1.96685 0.00653 0.00000 0.02127 0.02053 1.98738 A16 1.82561 0.00228 0.00000 0.01002 0.01047 1.83609 A17 1.91625 -0.00773 0.00000 -0.02908 -0.03006 1.88618 A18 1.91624 -0.00155 0.00000 -0.01325 -0.01380 1.90245 A19 1.99631 -0.00023 0.00000 0.00026 -0.00063 1.99568 A20 1.73411 0.01006 0.00000 0.06820 0.06863 1.80274 A21 2.05426 -0.00502 0.00000 -0.03871 -0.03869 2.01557 A22 1.91625 -0.00656 0.00000 -0.02623 -0.02639 1.88986 A23 1.91624 0.00081 0.00000 -0.00708 -0.00795 1.90829 A24 1.82561 0.00147 0.00000 0.01173 0.01214 1.83775 D1 0.00006 0.00261 0.00000 0.01650 0.01578 0.01583 D2 -3.14156 0.00041 0.00000 0.00234 0.00195 -3.13960 D3 -3.14154 0.00029 0.00000 -0.00005 -0.00060 3.14104 D4 0.00003 -0.00192 0.00000 -0.01420 -0.01443 -0.01439 D5 3.14158 -0.00337 0.00000 -0.01922 -0.01936 3.12222 D6 0.00003 0.00027 0.00000 0.00729 0.00690 0.00693 D7 0.00000 -0.00097 0.00000 -0.00210 -0.00235 -0.00235 D8 -3.14156 0.00267 0.00000 0.02441 0.02391 -3.11765 D9 3.14156 -0.00309 0.00000 -0.01617 -0.01689 3.12467 D10 0.00001 0.00085 0.00000 0.01478 0.01426 0.01426 D11 -0.00001 -0.00102 0.00000 -0.00289 -0.00331 -0.00332 D12 -3.14157 0.00292 0.00000 0.02806 0.02784 -3.11372 D13 -0.00012 -0.00586 0.00000 -0.05775 -0.05788 -0.05800 D14 2.03909 -0.00771 0.00000 -0.04810 -0.04759 1.99149 D15 -2.28885 -0.00155 0.00000 -0.00602 -0.00647 -2.29532 D16 3.14150 -0.00194 0.00000 -0.02686 -0.02735 3.11415 D17 -1.10247 -0.00379 0.00000 -0.01721 -0.01707 -1.11954 D18 0.85278 0.00237 0.00000 0.02487 0.02406 0.87683 D19 2.03454 -0.00687 0.00000 -0.03919 -0.03835 1.99619 D20 -2.27690 -0.00183 0.00000 -0.00382 -0.00437 -2.28127 D21 -0.00014 -0.00527 0.00000 -0.05048 -0.05098 -0.05112 D22 -1.10702 -0.00339 0.00000 -0.01386 -0.01309 -1.12011 D23 0.86473 0.00165 0.00000 0.02151 0.02089 0.88562 D24 3.14149 -0.00180 0.00000 -0.02516 -0.02572 3.11576 D25 0.00018 0.00767 0.00000 0.07159 0.07132 0.07150 D26 -1.93120 -0.00051 0.00000 0.00380 0.00376 -1.92743 D27 2.35410 0.00094 0.00000 0.00835 0.00802 2.36212 D28 -1.93119 -0.00159 0.00000 -0.00199 -0.00179 -1.93297 D29 2.42062 -0.00977 0.00000 -0.06978 -0.06934 2.35128 D30 0.42273 -0.00831 0.00000 -0.06523 -0.06509 0.35764 D31 2.35411 0.00086 0.00000 0.00965 0.00937 2.36348 D32 0.42273 -0.00732 0.00000 -0.05813 -0.05819 0.36454 D33 -1.57516 -0.00586 0.00000 -0.05359 -0.05393 -1.62909 Item Value Threshold Converged? Maximum Force 0.052124 0.000450 NO RMS Force 0.012817 0.000300 NO Maximum Displacement 0.200898 0.001800 NO RMS Displacement 0.056644 0.001200 NO Predicted change in Energy=-2.459780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295748 0.739971 -0.015535 2 6 0 1.293784 -0.752593 0.012342 3 6 0 0.162172 -1.457598 0.019533 4 6 0 0.142667 1.403251 -0.015748 5 1 0 2.253415 1.252040 -0.019513 6 1 0 2.236343 -1.296026 0.014417 7 1 0 0.213976 -2.576827 0.024177 8 1 0 0.159083 2.531492 -0.017872 9 6 0 -1.221971 0.800004 0.018253 10 1 0 -1.628602 1.120902 0.990922 11 1 0 -1.932069 1.174069 -0.727457 12 6 0 -1.223804 -0.827249 -0.017664 13 1 0 -1.622994 -1.150808 -0.991642 14 1 0 -1.933864 -1.205712 0.725838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492826 0.000000 3 C 2.472961 1.333278 0.000000 4 C 1.330239 2.444079 2.861134 0.000000 5 H 1.085982 2.222715 3.423005 2.116160 0.000000 6 H 2.242967 1.087999 2.080461 3.416209 2.548349 7 H 3.488977 2.119895 1.120437 3.980917 4.338369 8 H 2.121688 3.474719 3.989267 1.128362 2.454226 9 C 2.518661 2.956284 2.648136 1.492415 3.504864 10 H 3.116068 3.606652 3.286203 2.056818 4.013506 11 H 3.333778 3.829550 3.445216 2.205354 4.245649 12 C 2.967208 2.518873 1.523041 2.615794 4.051481 13 H 3.612047 3.110330 2.074467 3.254712 4.663181 14 H 3.842617 3.336481 2.226136 3.415936 4.912168 6 7 8 9 10 6 H 0.000000 7 H 2.393849 0.000000 8 H 4.354991 5.108787 0.000000 9 C 4.043921 3.669464 2.215100 0.000000 10 H 4.661855 4.242981 2.490632 1.102002 0.000000 11 H 4.901776 4.386307 2.592108 1.095558 1.745780 12 C 3.491904 2.264947 3.632289 1.627651 2.230785 13 H 3.990955 2.537692 4.205159 2.233019 3.015172 14 H 4.231419 2.643011 4.347439 2.242847 2.361479 11 12 13 14 11 H 0.000000 12 C 2.238464 0.000000 13 H 2.360165 1.101216 0.000000 14 H 2.788445 1.095543 1.746251 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849781 1.226005 -0.016451 2 6 0 1.474314 -0.129550 0.014498 3 6 0 0.743013 -1.244344 0.022458 4 6 0 -0.475198 1.344160 -0.018727 5 1 0 1.504156 2.092683 -0.020906 6 1 0 2.557909 -0.227264 0.018262 7 1 0 1.259714 -2.238502 0.029439 8 1 0 -0.933762 2.375131 -0.023164 9 6 0 -1.460755 0.223983 0.015692 10 1 0 -1.965885 0.346185 0.987453 11 1 0 -2.261223 0.264317 -0.731215 12 6 0 -0.779490 -1.253875 -0.016874 13 1 0 -1.004671 -1.716659 -0.990425 14 1 0 -1.266229 -1.894175 0.726977 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9249262 4.8870937 2.5282226 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 215.5767127847 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.10D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.885610 -0.001393 -0.001461 0.464425 Ang= -55.35 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=17066918. 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) = -233.408369689 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003660712 -0.025703784 0.001478816 2 6 0.005981377 0.011970776 -0.001325526 3 6 -0.012502411 -0.017758481 0.011276677 4 6 -0.002002780 0.041622935 -0.012123502 5 1 -0.000601154 0.001173047 0.000697337 6 1 0.002025947 0.003956837 -0.000707206 7 1 -0.002674839 0.019033146 0.000045079 8 1 0.000647826 -0.021751516 -0.000084556 9 6 -0.002141010 -0.036084021 0.018915149 10 1 -0.005176974 -0.002032088 -0.001147310 11 1 0.005869413 0.003504484 -0.003186786 12 6 0.006960973 0.022646075 -0.017752701 13 1 -0.005521558 0.002426619 0.000941847 14 1 0.005474479 -0.003004029 0.002972682 ------------------------------------------------------------------- Cartesian Forces: Max 0.041622935 RMS 0.012835933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024468319 RMS 0.005801584 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.54D-02 DEPred=-2.46D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 5.0454D-01 1.0639D+00 Trust test= 1.03D+00 RLast= 3.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.01016 0.01169 0.01573 0.01782 Eigenvalues --- 0.01972 0.02243 0.03377 0.03609 0.05497 Eigenvalues --- 0.05782 0.09540 0.09862 0.09920 0.12471 Eigenvalues --- 0.15663 0.15993 0.15996 0.16136 0.16580 Eigenvalues --- 0.21312 0.21933 0.22243 0.25178 0.26426 Eigenvalues --- 0.27794 0.28657 0.33750 0.33750 0.33750 Eigenvalues --- 0.33858 0.33955 0.35097 0.35115 0.58750 Eigenvalues --- 0.60209 RFO step: Lambda=-3.55151571D-03 EMin= 3.29727914D-03 Quartic linear search produced a step of 0.64997. Iteration 1 RMS(Cart)= 0.04469919 RMS(Int)= 0.00189827 Iteration 2 RMS(Cart)= 0.00178108 RMS(Int)= 0.00090932 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00090932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82103 -0.01463 -0.05794 0.00578 -0.05206 2.76897 R2 2.51379 0.00806 0.01134 0.00632 0.01780 2.53158 R3 2.05221 0.00002 -0.00193 0.00297 0.00103 2.05324 R4 2.51953 0.00702 0.01508 -0.00257 0.01245 2.53198 R5 2.05602 -0.00022 0.00054 -0.00184 -0.00130 2.05472 R6 2.11732 -0.01914 -0.07316 -0.00328 -0.07644 2.04088 R7 2.87813 -0.00790 -0.02388 -0.00927 -0.03332 2.84481 R8 2.13230 -0.02174 -0.07571 -0.01862 -0.09433 2.03797 R9 2.82026 0.00630 0.01721 0.00505 0.02229 2.84254 R10 2.08248 0.00031 0.00321 -0.00333 -0.00012 2.08237 R11 2.07030 -0.00044 -0.00470 0.00491 0.00021 2.07052 R12 3.07581 -0.02447 -0.11343 -0.02920 -0.14266 2.93315 R13 2.08100 0.00046 0.00225 -0.00116 0.00109 2.08208 R14 2.07028 -0.00049 -0.00472 0.00468 -0.00004 2.07023 A1 2.09139 0.00270 -0.00186 0.02213 0.01978 2.11117 A2 2.06312 -0.00001 -0.00116 0.00627 0.00528 2.06840 A3 2.12856 -0.00271 0.00295 -0.02826 -0.02508 2.10348 A4 2.12928 -0.00225 -0.01562 0.00534 -0.01096 2.11832 A5 2.09242 -0.00345 -0.02050 0.00255 -0.01765 2.07477 A6 2.06141 0.00569 0.03607 -0.00775 0.02865 2.09006 A7 2.08172 0.00157 0.00330 0.01168 0.01531 2.09704 A8 2.15722 0.00052 0.01537 -0.02576 -0.01135 2.14586 A9 2.04385 -0.00214 -0.01893 0.01442 -0.00412 2.03973 A10 2.07825 0.00323 0.00104 0.01925 0.02039 2.09864 A11 2.20317 -0.00861 -0.01229 -0.04175 -0.05465 2.14852 A12 2.00150 0.00535 0.01108 0.02242 0.03364 2.03515 A13 1.81296 0.00284 0.04265 -0.00324 0.03905 1.85201 A14 2.02545 -0.00709 -0.03124 -0.05993 -0.09063 1.93481 A15 1.98738 0.00481 0.01334 0.01661 0.02757 2.01495 A16 1.83609 0.00057 0.00681 -0.01205 -0.00462 1.83147 A17 1.88618 -0.00170 -0.01954 0.04366 0.02192 1.90810 A18 1.90245 0.00058 -0.00897 0.01926 0.01003 1.91248 A19 1.99568 0.00250 -0.00041 0.01874 0.01557 2.01124 A20 1.80274 0.00371 0.04461 0.00446 0.04919 1.85194 A21 2.01557 -0.00579 -0.02514 -0.05578 -0.08070 1.93488 A22 1.88986 -0.00149 -0.01716 0.03991 0.02125 1.91110 A23 1.90829 0.00096 -0.00516 0.01288 0.00691 1.91521 A24 1.83775 0.00026 0.00789 -0.01697 -0.00818 1.82957 D1 0.01583 0.00145 0.01025 0.02978 0.03797 0.05380 D2 -3.13960 0.00043 0.00127 0.04189 0.04177 -3.09784 D3 3.14104 0.00034 -0.00039 0.03858 0.03665 -3.10549 D4 -0.01439 -0.00067 -0.00938 0.05070 0.04045 0.02605 D5 3.12222 -0.00167 -0.01258 0.00079 -0.01196 3.11026 D6 0.00693 0.00034 0.00449 0.00497 0.00829 0.01522 D7 -0.00235 -0.00055 -0.00153 -0.00871 -0.01092 -0.01327 D8 -3.11765 0.00146 0.01554 -0.00453 0.00933 -3.10831 D9 3.12467 -0.00164 -0.01098 0.01021 -0.00126 3.12341 D10 0.01426 0.00043 0.00927 -0.00364 0.00451 0.01878 D11 -0.00332 -0.00057 -0.00215 -0.00177 -0.00473 -0.00805 D12 -3.11372 0.00150 0.01810 -0.01563 0.00104 -3.11268 D13 -0.05800 -0.00399 -0.03762 -0.04913 -0.08640 -0.14440 D14 1.99149 -0.00219 -0.03093 0.01122 -0.01803 1.97346 D15 -2.29532 -0.00228 -0.00420 -0.03294 -0.03745 -2.33277 D16 3.11415 -0.00201 -0.01778 -0.06268 -0.08113 3.03302 D17 -1.11954 -0.00022 -0.01109 -0.00233 -0.01276 -1.13230 D18 0.87683 -0.00031 0.01563 -0.04650 -0.03218 0.84465 D19 1.99619 -0.00171 -0.02493 0.00214 -0.02107 1.97512 D20 -2.28127 -0.00270 -0.00284 -0.04462 -0.04761 -2.32888 D21 -0.05112 -0.00388 -0.03314 -0.05686 -0.09018 -0.14131 D22 -1.12011 0.00024 -0.00851 0.00615 -0.00139 -1.12150 D23 0.88562 -0.00075 0.01358 -0.04060 -0.02793 0.85769 D24 3.11576 -0.00193 -0.01672 -0.05285 -0.07050 3.04526 D25 0.07150 0.00542 0.04635 0.07575 0.12346 0.19497 D26 -1.92743 0.00037 0.00245 0.03370 0.03690 -1.89053 D27 2.36212 0.00036 0.00521 0.02575 0.03135 2.39347 D28 -1.93297 0.00029 -0.00116 0.04248 0.04208 -1.89089 D29 2.35128 -0.00475 -0.04507 0.00043 -0.04448 2.30680 D30 0.35764 -0.00476 -0.04230 -0.00752 -0.05003 0.30761 D31 2.36348 0.00021 0.00609 0.02409 0.03052 2.39399 D32 0.36454 -0.00483 -0.03782 -0.01796 -0.05605 0.30850 D33 -1.62909 -0.00485 -0.03506 -0.02592 -0.06160 -1.69069 Item Value Threshold Converged? Maximum Force 0.024468 0.000450 NO RMS Force 0.005802 0.000300 NO Maximum Displacement 0.133607 0.001800 NO RMS Displacement 0.045366 0.001200 NO Predicted change in Energy=-8.630815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288348 0.720304 -0.034762 2 6 0 1.289123 -0.743584 0.029008 3 6 0 0.145855 -1.442281 0.030580 4 6 0 0.139677 1.409668 -0.031919 5 1 0 2.242781 1.238486 -0.067743 6 1 0 2.241420 -1.267027 0.066260 7 1 0 0.169747 -2.521569 0.061185 8 1 0 0.153210 2.487876 -0.050067 9 6 0 -1.211488 0.754287 0.054526 10 1 0 -1.633149 1.050200 1.028646 11 1 0 -1.897260 1.174644 -0.689456 12 6 0 -1.210056 -0.793958 -0.055623 13 1 0 -1.630956 -1.093798 -1.028702 14 1 0 -1.893368 -1.218333 0.688121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465276 0.000000 3 C 2.446699 1.339867 0.000000 4 C 1.339656 2.441605 2.852641 0.000000 5 H 1.086528 2.201687 3.404891 2.110363 0.000000 6 H 2.206362 1.087312 2.103183 3.404652 2.509094 7 H 3.430774 2.101254 1.079986 3.932454 4.295592 8 H 2.100735 3.426206 3.930992 1.078446 2.434665 9 C 2.501661 2.915017 2.582220 1.504209 3.490182 10 H 3.126470 3.571640 3.220784 2.096885 4.032413 11 H 3.283770 3.787985 3.397214 2.153300 4.186948 12 C 2.921549 2.501119 1.505406 2.584242 4.006627 13 H 3.577878 3.125422 2.097754 3.224292 4.622643 14 H 3.795285 3.284519 2.154284 3.399723 4.869806 6 7 8 9 10 6 H 0.000000 7 H 2.421927 0.000000 8 H 4.298075 5.010708 0.000000 9 C 4.001052 3.555149 2.208772 0.000000 10 H 4.616060 4.116302 2.534090 1.101940 0.000000 11 H 4.864312 4.300926 2.517503 1.095670 1.742732 12 C 3.485876 2.214078 3.553725 1.552158 2.180726 13 H 4.027932 2.543406 4.119389 2.182831 2.971432 14 H 4.181572 2.519507 4.297602 2.181199 2.308660 11 12 13 14 11 H 0.000000 12 C 2.179309 0.000000 13 H 2.309077 1.101791 0.000000 14 H 2.761172 1.095520 1.741221 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308267 0.684000 -0.030529 2 6 0 1.249228 -0.778909 0.028182 3 6 0 0.078386 -1.430345 0.026663 4 6 0 0.188697 1.419676 -0.025984 5 1 0 2.283084 1.162891 -0.061153 6 1 0 2.179332 -1.340922 0.064190 7 1 0 0.058171 -2.509807 0.053552 8 1 0 0.246253 2.496488 -0.040397 9 6 0 -1.188162 0.819716 0.057396 10 1 0 -1.598104 1.129257 1.032282 11 1 0 -1.855654 1.270272 -0.685535 12 6 0 -1.249861 -0.726909 -0.058103 13 1 0 -1.681938 -1.005975 -1.032461 14 1 0 -1.950474 -1.125578 0.683766 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0403825 4.9816386 2.5881156 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.7275376341 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.04D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972007 -0.002515 -0.000561 0.234937 Ang= -27.18 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=17066918. 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) = -233.415856080 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000402767 -0.000652570 0.000672415 2 6 0.000362846 -0.001701697 -0.000491305 3 6 0.001527796 0.004058562 0.004390890 4 6 0.002319873 -0.003691217 -0.004034263 5 1 0.000471615 0.000403362 0.000061878 6 1 0.000705762 0.000798402 -0.000205258 7 1 -0.000053616 -0.005974663 0.000395700 8 1 0.000154159 0.007160496 -0.000726990 9 6 -0.001612854 -0.000786904 0.008630998 10 1 -0.001929688 -0.000178815 -0.000502939 11 1 0.000488081 0.001960599 -0.001000844 12 6 -0.000555518 -0.000132153 -0.008729014 13 1 -0.001939745 0.000471271 0.000303946 14 1 0.000464057 -0.001734673 0.001234786 ------------------------------------------------------------------- Cartesian Forces: Max 0.008729014 RMS 0.002841361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007173189 RMS 0.001549998 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.49D-03 DEPred=-8.63D-03 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 8.4853D-01 1.1219D+00 Trust test= 8.67D-01 RLast= 3.74D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.01019 0.01158 0.01586 0.01777 Eigenvalues --- 0.01975 0.02242 0.03314 0.03558 0.05318 Eigenvalues --- 0.05619 0.09628 0.09827 0.10349 0.12522 Eigenvalues --- 0.15846 0.15985 0.15992 0.16172 0.18078 Eigenvalues --- 0.21317 0.21874 0.22265 0.25797 0.27627 Eigenvalues --- 0.27974 0.31377 0.33750 0.33750 0.33758 Eigenvalues --- 0.33838 0.34649 0.35100 0.35232 0.58652 Eigenvalues --- 0.59932 RFO step: Lambda=-1.62396158D-03 EMin= 3.35092928D-03 Quartic linear search produced a step of 0.01348. Iteration 1 RMS(Cart)= 0.03548772 RMS(Int)= 0.00078993 Iteration 2 RMS(Cart)= 0.00102015 RMS(Int)= 0.00038660 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00038660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76897 0.00122 -0.00070 0.00261 0.00220 2.77117 R2 2.53158 0.00095 0.00024 0.00248 0.00293 2.53451 R3 2.05324 0.00060 0.00001 0.00170 0.00171 2.05495 R4 2.53198 0.00092 0.00017 0.00218 0.00244 2.53443 R5 2.05472 0.00023 -0.00002 0.00063 0.00062 2.05534 R6 2.04088 0.00598 -0.00103 0.01948 0.01845 2.05933 R7 2.84481 0.00303 -0.00045 0.00897 0.00834 2.85314 R8 2.03797 0.00717 -0.00127 0.02444 0.02317 2.06114 R9 2.84254 0.00352 0.00030 0.01100 0.01123 2.85377 R10 2.08237 0.00025 0.00000 0.00080 0.00080 2.08317 R11 2.07052 0.00113 0.00000 0.00323 0.00324 2.07375 R12 2.93315 0.00327 -0.00192 0.01132 0.00911 2.94227 R13 2.08208 0.00034 0.00001 0.00110 0.00111 2.08320 R14 2.07023 0.00122 0.00000 0.00351 0.00351 2.07374 A1 2.11117 0.00123 0.00027 0.00526 0.00515 2.11632 A2 2.06840 -0.00048 0.00007 -0.00165 -0.00142 2.06698 A3 2.10348 -0.00075 -0.00034 -0.00378 -0.00395 2.09952 A4 2.11832 0.00010 -0.00015 -0.00134 -0.00197 2.11634 A5 2.07477 -0.00112 -0.00024 -0.00728 -0.00728 2.06749 A6 2.09006 0.00102 0.00039 0.00862 0.00925 2.09930 A7 2.09704 0.00031 0.00021 0.00328 0.00388 2.10092 A8 2.14586 -0.00032 -0.00015 -0.00407 -0.00526 2.14060 A9 2.03973 -0.00002 -0.00006 0.00007 0.00042 2.04014 A10 2.09864 0.00027 0.00027 0.00222 0.00284 2.10148 A11 2.14852 -0.00079 -0.00074 -0.00665 -0.00812 2.14040 A12 2.03515 0.00049 0.00045 0.00406 0.00486 2.04000 A13 1.85201 0.00155 0.00053 0.03517 0.03598 1.88799 A14 1.93481 -0.00156 -0.00122 -0.03343 -0.03441 1.90040 A15 2.01495 -0.00057 0.00037 -0.00712 -0.00854 2.00641 A16 1.83147 -0.00054 -0.00006 -0.00409 -0.00394 1.82753 A17 1.90810 0.00034 0.00030 0.01642 0.01675 1.92486 A18 1.91248 0.00083 0.00014 -0.00444 -0.00449 1.90799 A19 2.01124 -0.00004 0.00021 -0.00564 -0.00728 2.00396 A20 1.85194 0.00154 0.00066 0.03474 0.03578 1.88772 A21 1.93488 -0.00163 -0.00109 -0.03120 -0.03196 1.90292 A22 1.91110 -0.00007 0.00029 0.01086 0.01126 1.92236 A23 1.91521 0.00052 0.00009 -0.00424 -0.00421 1.91100 A24 1.82957 -0.00030 -0.00011 -0.00218 -0.00212 1.82745 D1 0.05380 0.00066 0.00051 0.03221 0.03270 0.08650 D2 -3.09784 0.00023 0.00056 0.03200 0.03253 -3.06530 D3 -3.10549 0.00037 0.00049 0.02119 0.02167 -3.08382 D4 0.02605 -0.00006 0.00055 0.02097 0.02151 0.04756 D5 3.11026 -0.00035 -0.00016 -0.01033 -0.01046 3.09980 D6 0.01522 0.00022 0.00011 -0.00070 -0.00058 0.01464 D7 -0.01327 -0.00006 -0.00015 0.00089 0.00074 -0.01253 D8 -3.10831 0.00051 0.00013 0.01052 0.01062 -3.09769 D9 3.12341 -0.00058 -0.00002 -0.00304 -0.00308 3.12033 D10 0.01878 0.00019 0.00006 0.02102 0.02107 0.03985 D11 -0.00805 -0.00013 -0.00006 -0.00273 -0.00282 -0.01087 D12 -3.11268 0.00063 0.00001 0.02133 0.02133 -3.09135 D13 -0.14440 -0.00169 -0.00116 -0.09542 -0.09644 -0.24084 D14 1.97346 -0.00068 -0.00024 -0.05987 -0.05998 1.91348 D15 -2.33277 -0.00099 -0.00050 -0.05862 -0.05930 -2.39207 D16 3.03302 -0.00095 -0.00109 -0.07216 -0.07315 2.95986 D17 -1.13230 0.00006 -0.00017 -0.03661 -0.03669 -1.16900 D18 0.84465 -0.00025 -0.00043 -0.03536 -0.03601 0.80863 D19 1.97512 -0.00048 -0.00028 -0.03269 -0.03283 1.94229 D20 -2.32888 -0.00103 -0.00064 -0.03452 -0.03542 -2.36429 D21 -0.14131 -0.00169 -0.00122 -0.07487 -0.07592 -0.21723 D22 -1.12150 0.00008 -0.00002 -0.02336 -0.02324 -1.14474 D23 0.85769 -0.00047 -0.00038 -0.02519 -0.02583 0.83187 D24 3.04526 -0.00112 -0.00095 -0.06554 -0.06633 2.97893 D25 0.19497 0.00230 0.00166 0.11633 0.11789 0.31286 D26 -1.89053 0.00038 0.00050 0.06711 0.06766 -1.82287 D27 2.39347 0.00050 0.00042 0.06602 0.06629 2.45976 D28 -1.89089 0.00043 0.00057 0.06332 0.06391 -1.82698 D29 2.30680 -0.00149 -0.00060 0.01409 0.01368 2.32048 D30 0.30761 -0.00138 -0.00067 0.01300 0.01231 0.31992 D31 2.39399 0.00043 0.00041 0.06160 0.06187 2.45586 D32 0.30850 -0.00149 -0.00076 0.01237 0.01164 0.32014 D33 -1.69069 -0.00137 -0.00083 0.01128 0.01027 -1.68042 Item Value Threshold Converged? Maximum Force 0.007173 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.108330 0.001800 NO RMS Displacement 0.035632 0.001200 NO Predicted change in Energy=-8.783142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285864 0.716901 -0.056962 2 6 0 1.289253 -0.746033 0.044312 3 6 0 0.145060 -1.445643 0.053240 4 6 0 0.139280 1.412630 -0.045253 5 1 0 2.240700 1.234022 -0.115180 6 1 0 2.246379 -1.259280 0.103007 7 1 0 0.164954 -2.533777 0.109118 8 1 0 0.154544 2.502604 -0.082188 9 6 0 -1.212367 0.752820 0.089871 10 1 0 -1.629941 1.022769 1.073725 11 1 0 -1.900831 1.201234 -0.637585 12 6 0 -1.209321 -0.793813 -0.089319 13 1 0 -1.617490 -1.062291 -1.077529 14 1 0 -1.902201 -1.247230 0.630795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466439 0.000000 3 C 2.447483 1.341161 0.000000 4 C 1.341205 2.447506 2.859975 0.000000 5 H 1.087435 2.202568 3.405976 2.110155 0.000000 6 H 2.203059 1.087639 2.110154 3.406017 2.502837 7 H 3.442518 2.112884 1.089750 3.949509 4.307591 8 H 2.114062 3.443430 3.950580 1.090707 2.441810 9 C 2.502800 2.916632 2.584025 1.510152 3.492460 10 H 3.142281 3.565116 3.207036 2.129377 4.054625 11 H 3.275168 3.799140 3.415972 2.134853 4.174477 12 C 2.917062 2.502601 1.509819 2.586321 4.001928 13 H 3.554791 3.131725 2.128891 3.205786 4.591818 14 H 3.807175 3.283373 2.136402 3.420459 4.886381 6 7 8 9 10 6 H 0.000000 7 H 2.440638 0.000000 8 H 4.308346 5.040024 0.000000 9 C 4.001455 3.563580 2.227060 0.000000 10 H 4.601728 4.098919 2.590451 1.102365 0.000000 11 H 4.878725 4.333052 2.495315 1.097383 1.741784 12 C 3.492207 2.226092 3.567428 1.556981 2.197627 13 H 4.044991 2.598174 4.103570 2.195808 2.995918 14 H 4.182035 2.490076 4.335874 2.183728 2.328779 11 12 13 14 11 H 0.000000 12 C 2.181512 0.000000 13 H 2.323226 1.102379 0.000000 14 H 2.757493 1.097376 1.741733 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288091 0.715526 -0.047162 2 6 0 1.269445 -0.748176 0.040430 3 6 0 0.114925 -1.430669 0.040607 4 6 0 0.151993 1.428166 -0.031159 5 1 0 2.250654 1.218847 -0.098699 6 1 0 2.218684 -1.276187 0.096169 7 1 0 0.118468 -2.519453 0.086344 8 1 0 0.183593 2.518087 -0.057868 9 6 0 -1.209625 0.787388 0.095180 10 1 0 -1.625159 1.054361 1.080708 11 1 0 -1.889815 1.252800 -0.629377 12 6 0 -1.229282 -0.757379 -0.098462 13 1 0 -1.639366 -1.010505 -1.089925 14 1 0 -1.930338 -1.207090 0.616042 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0118812 4.9723240 2.5850961 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.3132886273 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.10D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.001928 0.000348 -0.012885 Ang= -1.49 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=17066918. 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) = -233.416767057 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0102 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 -0.000627238 0.000843500 0.000814505 2 6 -0.000740172 -0.000783148 -0.000239371 3 6 0.000961555 -0.000797729 -0.000766949 4 6 0.000889148 0.000756144 0.000182960 5 1 0.000142704 -0.000105682 -0.000542426 6 1 0.000040769 0.000232424 0.000486864 7 1 0.000052887 0.000811149 0.000370844 8 1 -0.000005885 -0.001471006 -0.000658314 9 6 -0.000671677 -0.000037894 0.000093421 10 1 0.000986560 -0.000723355 -0.000117337 11 1 -0.000888331 0.000196133 0.000251690 12 6 -0.000395170 0.000466687 0.000113886 13 1 0.001047263 0.000621253 0.000159077 14 1 -0.000792413 -0.000008476 -0.000148851 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471006 RMS 0.000616316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001447745 RMS 0.000366636 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -9.11D-04 DEPred=-8.78D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 1.4270D+00 8.5159D-01 Trust test= 1.04D+00 RLast= 2.84D-01 DXMaxT set to 8.52D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00259 0.01022 0.01133 0.01596 0.01777 Eigenvalues --- 0.01975 0.02247 0.03570 0.04160 0.05297 Eigenvalues --- 0.05647 0.09643 0.09791 0.10407 0.12451 Eigenvalues --- 0.15819 0.15978 0.15980 0.16132 0.18017 Eigenvalues --- 0.21245 0.21745 0.22206 0.25884 0.27746 Eigenvalues --- 0.28209 0.31927 0.33721 0.33750 0.33751 Eigenvalues --- 0.33972 0.34973 0.35104 0.35562 0.58632 Eigenvalues --- 0.60346 RFO step: Lambda=-5.99701753D-04 EMin= 2.58547638D-03 Quartic linear search produced a step of 0.12823. Iteration 1 RMS(Cart)= 0.05309942 RMS(Int)= 0.00133356 Iteration 2 RMS(Cart)= 0.00168491 RMS(Int)= 0.00046756 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00046756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77117 0.00016 0.00028 -0.00107 -0.00041 2.77076 R2 2.53451 -0.00075 0.00038 0.00042 0.00102 2.53553 R3 2.05495 0.00010 0.00022 0.00069 0.00091 2.05586 R4 2.53443 -0.00076 0.00031 -0.00001 0.00048 2.53490 R5 2.05534 -0.00005 0.00008 -0.00009 -0.00001 2.05533 R6 2.05933 -0.00079 0.00237 -0.00397 -0.00160 2.05773 R7 2.85314 0.00047 0.00107 0.00108 0.00196 2.85510 R8 2.06114 -0.00145 0.00297 -0.00685 -0.00388 2.05725 R9 2.85377 0.00027 0.00144 0.00399 0.00528 2.85905 R10 2.08317 -0.00066 0.00010 -0.00195 -0.00185 2.08132 R11 2.07375 0.00047 0.00041 0.00212 0.00253 2.07629 R12 2.94227 -0.00070 0.00117 -0.01110 -0.01031 2.93195 R13 2.08320 -0.00068 0.00014 -0.00193 -0.00179 2.08141 R14 2.07374 0.00041 0.00045 0.00195 0.00240 2.07614 A1 2.11632 0.00000 0.00066 0.00012 0.00023 2.11655 A2 2.06698 -0.00014 -0.00018 -0.00011 -0.00002 2.06696 A3 2.09952 0.00014 -0.00051 0.00003 -0.00020 2.09933 A4 2.11634 0.00002 -0.00025 -0.00285 -0.00373 2.11262 A5 2.06749 -0.00022 -0.00093 -0.00281 -0.00344 2.06405 A6 2.09930 0.00020 0.00119 0.00574 0.00722 2.10652 A7 2.10092 -0.00002 0.00050 0.00338 0.00444 2.10536 A8 2.14060 -0.00016 -0.00067 -0.00587 -0.00772 2.13288 A9 2.04014 0.00019 0.00005 0.00306 0.00367 2.04382 A10 2.10148 -0.00016 0.00036 0.00221 0.00312 2.10460 A11 2.14040 0.00018 -0.00104 -0.00655 -0.00867 2.13174 A12 2.04000 -0.00002 0.00062 0.00448 0.00564 2.04564 A13 1.88799 0.00015 0.00461 0.00812 0.01334 1.90134 A14 1.90040 0.00028 -0.00441 -0.00468 -0.00862 1.89179 A15 2.00641 -0.00031 -0.00110 -0.00778 -0.01080 1.99561 A16 1.82753 0.00007 -0.00050 0.00183 0.00117 1.82870 A17 1.92486 -0.00013 0.00215 0.00378 0.00635 1.93120 A18 1.90799 -0.00002 -0.00058 -0.00043 -0.00061 1.90739 A19 2.00396 0.00022 -0.00093 -0.00530 -0.00819 1.99577 A20 1.88772 -0.00009 0.00459 0.00483 0.01003 1.89774 A21 1.90292 0.00016 -0.00410 -0.00181 -0.00534 1.89758 A22 1.92236 -0.00027 0.00144 -0.00180 0.00010 1.92247 A23 1.91100 -0.00020 -0.00054 0.00214 0.00209 1.91309 A24 1.82745 0.00019 -0.00027 0.00268 0.00222 1.82967 D1 0.08650 0.00018 0.00419 0.05080 0.05483 0.14133 D2 -3.06530 0.00019 0.00417 0.05931 0.06334 -3.00196 D3 -3.08382 0.00038 0.00278 0.05251 0.05522 -3.02860 D4 0.04756 0.00040 0.00276 0.06102 0.06373 0.11129 D5 3.09980 0.00017 -0.00134 -0.00747 -0.00871 3.09109 D6 0.01464 0.00005 -0.00007 -0.01082 -0.01089 0.00375 D7 -0.01253 -0.00004 0.00010 -0.00920 -0.00911 -0.02164 D8 -3.09769 -0.00016 0.00136 -0.01255 -0.01128 -3.10898 D9 3.12033 -0.00003 -0.00040 0.00564 0.00528 3.12561 D10 0.03985 -0.00025 0.00270 -0.00585 -0.00321 0.03663 D11 -0.01087 -0.00004 -0.00036 -0.00297 -0.00337 -0.01424 D12 -3.09135 -0.00026 0.00274 -0.01446 -0.01186 -3.10322 D13 -0.24084 0.00003 -0.01237 -0.07097 -0.08314 -0.32398 D14 1.91348 -0.00024 -0.00769 -0.07330 -0.08105 1.83243 D15 -2.39207 0.00002 -0.00760 -0.06858 -0.07599 -2.46806 D16 2.95986 -0.00018 -0.00938 -0.08211 -0.09140 2.86847 D17 -1.16900 -0.00045 -0.00471 -0.08444 -0.08930 -1.25830 D18 0.80863 -0.00019 -0.00462 -0.07972 -0.08424 0.72439 D19 1.94229 -0.00046 -0.00421 -0.06014 -0.06437 1.87791 D20 -2.36429 -0.00016 -0.00454 -0.05619 -0.06057 -2.42486 D21 -0.21723 -0.00019 -0.00973 -0.06592 -0.07540 -0.29262 D22 -1.14474 -0.00058 -0.00298 -0.06332 -0.06642 -1.21116 D23 0.83187 -0.00028 -0.00331 -0.05938 -0.06262 0.76925 D24 2.97893 -0.00030 -0.00850 -0.06911 -0.07745 2.90149 D25 0.31286 0.00013 0.01512 0.10198 0.11699 0.42984 D26 -1.82287 0.00030 0.00868 0.10086 0.10964 -1.71322 D27 2.45976 0.00034 0.00850 0.09743 0.10573 2.56549 D28 -1.82698 0.00026 0.00819 0.09396 0.10228 -1.72470 D29 2.32048 0.00044 0.00175 0.09284 0.09494 2.41542 D30 0.31992 0.00047 0.00158 0.08941 0.09102 0.41094 D31 2.45586 0.00027 0.00793 0.08990 0.09768 2.55354 D32 0.32014 0.00044 0.00149 0.08879 0.09033 0.41047 D33 -1.68042 0.00047 0.00132 0.08536 0.08642 -1.59400 Item Value Threshold Converged? Maximum Force 0.001448 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.165983 0.001800 NO RMS Displacement 0.053290 0.001200 NO Predicted change in Energy=-3.473077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280572 0.712736 -0.084956 2 6 0 1.285715 -0.745692 0.065940 3 6 0 0.140801 -1.444643 0.071213 4 6 0 0.135273 1.411312 -0.061332 5 1 0 2.234036 1.225814 -0.190853 6 1 0 2.243981 -1.249050 0.172267 7 1 0 0.153319 -2.529088 0.168844 8 1 0 0.147739 2.497886 -0.127392 9 6 0 -1.210162 0.745064 0.125555 10 1 0 -1.585055 0.973721 1.135616 11 1 0 -1.929970 1.220605 -0.554836 12 6 0 -1.205293 -0.786486 -0.122552 13 1 0 -1.563660 -1.007086 -1.140424 14 1 0 -1.933412 -1.270178 0.542961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466222 0.000000 3 C 2.444943 1.341413 0.000000 4 C 1.341744 2.447934 2.859034 0.000000 5 H 1.087915 2.202746 3.403183 2.110922 0.000000 6 H 2.200665 1.087635 2.114672 3.402756 2.501382 7 H 3.441589 2.115045 1.088903 3.947158 4.307907 8 H 2.114681 3.442842 3.947534 1.088652 2.444347 9 C 2.499823 2.907802 2.573494 1.512947 3.491953 10 H 3.125656 3.513106 3.155950 2.140957 4.050744 11 H 3.284250 3.819989 3.432721 2.131935 4.179888 12 C 2.903205 2.498462 1.510855 2.575107 3.985348 13 H 3.487328 3.105250 2.136518 3.146341 4.506665 14 H 3.828305 3.296273 2.134325 3.440205 4.912849 6 7 8 9 10 6 H 0.000000 7 H 2.451403 0.000000 8 H 4.303901 5.035699 0.000000 9 C 3.988707 3.546975 2.231650 0.000000 10 H 4.531035 4.028185 2.630749 1.101386 0.000000 11 H 4.904054 4.350173 2.476092 1.098724 1.742855 12 C 3.492617 2.228767 3.552156 1.551523 2.196710 13 H 4.034828 2.641721 4.029882 2.190364 3.017352 14 H 4.193862 2.465617 4.356474 2.181403 2.346844 11 12 13 14 11 H 0.000000 12 C 2.177255 0.000000 13 H 2.332317 1.101433 0.000000 14 H 2.721979 1.098646 1.743479 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264356 0.747318 -0.067235 2 6 0 1.286824 -0.713360 0.058149 3 6 0 0.150512 -1.426150 0.047390 4 6 0 0.110550 1.431411 -0.035210 5 1 0 2.211814 1.273716 -0.160970 6 1 0 2.250824 -1.206829 0.158846 7 1 0 0.175957 -2.511908 0.126082 8 1 0 0.109963 2.519048 -0.082217 9 6 0 -1.227231 0.745699 0.135519 10 1 0 -1.608030 0.952049 1.148171 11 1 0 -1.950666 1.224315 -0.538843 12 6 0 -1.202902 -0.781094 -0.139314 13 1 0 -1.555379 -0.988157 -1.162075 14 1 0 -1.927134 -1.285184 0.515212 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0216731 4.9809887 2.6013848 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.5277895490 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.16D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.002830 0.000279 -0.013512 Ang= -1.58 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=17066918. 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) = -233.417332721 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0102 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 -0.000216720 0.001626990 0.000623509 2 6 -0.000757317 -0.000250106 -0.000068432 3 6 0.000647658 -0.000510923 -0.000526817 4 6 -0.000138867 -0.001456995 0.000786636 5 1 -0.000024603 -0.000225135 -0.000046082 6 1 -0.000196573 -0.000294614 -0.000012142 7 1 0.000356819 0.000351627 0.000130117 8 1 0.000063229 -0.000283702 -0.000758319 9 6 -0.000293868 0.002215989 -0.002749094 10 1 0.001563056 -0.000610856 0.000826769 11 1 -0.000918226 -0.000712140 0.001122094 12 6 -0.000788771 -0.001044032 0.002253049 13 1 0.001373412 0.000251673 -0.000667282 14 1 -0.000669229 0.000942223 -0.000914003 ------------------------------------------------------------------- Cartesian Forces: Max 0.002749094 RMS 0.000958260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020077 RMS 0.000407420 Search for a local minimum. Step number 5 out of a maximum of 81 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 4 5 DE= -5.66D-04 DEPred=-3.47D-04 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 1.4322D+00 1.2590D+00 Trust test= 1.63D+00 RLast= 4.20D-01 DXMaxT set to 1.26D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00028 0.01078 0.01412 0.01618 0.01786 Eigenvalues --- 0.01987 0.02254 0.03614 0.04814 0.05313 Eigenvalues --- 0.05765 0.09687 0.10315 0.10957 0.12381 Eigenvalues --- 0.15915 0.15978 0.16015 0.16633 0.18220 Eigenvalues --- 0.21102 0.21727 0.22218 0.26049 0.27702 Eigenvalues --- 0.28095 0.32926 0.33747 0.33750 0.33795 Eigenvalues --- 0.34926 0.35102 0.35444 0.37653 0.58553 Eigenvalues --- 0.60089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.31950762D-04. DidBck=F Rises=F RFO-DIIS coefs: 5.10359 -4.10359 Iteration 1 RMS(Cart)= 0.13808474 RMS(Int)= 0.44790369 Iteration 2 RMS(Cart)= 0.13477056 RMS(Int)= 0.33611756 Iteration 3 RMS(Cart)= 0.13505438 RMS(Int)= 0.23037806 Iteration 4 RMS(Cart)= 0.12203447 RMS(Int)= 0.13780993 Iteration 5 RMS(Cart)= 0.09500027 RMS(Int)= 0.07598452 Iteration 6 RMS(Cart)= 0.04025524 RMS(Int)= 0.06482770 Iteration 7 RMS(Cart)= 0.00226300 RMS(Int)= 0.06476451 Iteration 8 RMS(Cart)= 0.00031405 RMS(Int)= 0.06475764 Iteration 9 RMS(Cart)= 0.00008050 RMS(Int)= 0.06475596 Iteration 10 RMS(Cart)= 0.00002037 RMS(Int)= 0.06475554 Iteration 11 RMS(Cart)= 0.00000561 RMS(Int)= 0.06475543 Iteration 12 RMS(Cart)= 0.00000183 RMS(Int)= 0.06475540 Iteration 13 RMS(Cart)= 0.00000073 RMS(Int)= 0.06475539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77076 0.00041 -0.00169 0.00608 0.05236 2.82311 R2 2.53553 -0.00081 0.00418 0.00514 0.04350 2.57903 R3 2.05586 -0.00012 0.00372 0.00269 0.00641 2.06227 R4 2.53490 -0.00076 0.00196 0.00272 0.03375 2.56865 R5 2.05533 -0.00004 -0.00003 0.00008 0.00005 2.05538 R6 2.05773 -0.00033 -0.00656 -0.00395 -0.01051 2.04722 R7 2.85510 0.00024 0.00804 0.00900 -0.00840 2.84670 R8 2.05725 -0.00024 -0.01593 -0.00485 -0.02078 2.03647 R9 2.85905 -0.00078 0.02167 0.01736 0.01445 2.87351 R10 2.08132 0.00010 -0.00759 -0.00208 -0.00967 2.07165 R11 2.07629 -0.00040 0.01040 0.00421 0.01462 2.09090 R12 2.93195 0.00003 -0.04232 -0.05652 -0.15473 2.77723 R13 2.08141 0.00012 -0.00734 -0.00116 -0.00849 2.07291 R14 2.07614 -0.00053 0.00985 0.00230 0.01214 2.08828 A1 2.11655 -0.00029 0.00094 -0.00912 -0.06514 2.05141 A2 2.06696 -0.00004 -0.00009 0.00172 0.03041 2.09737 A3 2.09933 0.00034 -0.00080 0.00680 0.03505 2.13438 A4 2.11262 0.00026 -0.01529 -0.02113 -0.10736 2.00526 A5 2.06405 0.00023 -0.01414 -0.00837 0.01348 2.07753 A6 2.10652 -0.00049 0.02961 0.02950 0.09194 2.19846 A7 2.10536 -0.00023 0.01821 0.02329 0.10723 2.21258 A8 2.13288 -0.00028 -0.03169 -0.06247 -0.22213 1.91075 A9 2.04382 0.00052 0.01507 0.03671 0.11576 2.15958 A10 2.10460 -0.00037 0.01279 0.01674 0.09637 2.20097 A11 2.13174 0.00047 -0.03556 -0.05745 -0.22120 1.91054 A12 2.04564 -0.00009 0.02314 0.03887 0.12526 2.17090 A13 1.90134 -0.00030 0.05476 0.04600 0.15413 2.05546 A14 1.89179 0.00082 -0.03536 0.00557 0.04967 1.94146 A15 1.99561 -0.00015 -0.04430 -0.08504 -0.34339 1.65222 A16 1.82870 0.00023 0.00480 0.02229 -0.00531 1.82340 A17 1.93120 -0.00018 0.02604 0.02162 0.06902 2.00023 A18 1.90739 -0.00036 -0.00249 -0.00149 0.08988 1.99727 A19 1.99577 0.00009 -0.03361 -0.07269 -0.33585 1.65992 A20 1.89774 -0.00038 0.04115 0.03506 0.11968 2.01742 A21 1.89758 0.00066 -0.02192 0.01501 0.08640 1.98398 A22 1.92247 -0.00013 0.00042 -0.00572 0.01450 1.93696 A23 1.91309 -0.00046 0.00857 0.01022 0.12644 2.03953 A24 1.82967 0.00025 0.00911 0.02712 0.00232 1.83199 D1 0.14133 -0.00014 0.22501 0.29810 0.45022 0.59155 D2 -3.00196 -0.00013 0.25993 0.29532 0.51489 -2.48708 D3 -3.02860 0.00009 0.22661 0.27389 0.47033 -2.55827 D4 0.11129 0.00009 0.26152 0.27110 0.53499 0.64629 D5 3.09109 0.00035 -0.03574 -0.05811 -0.04152 3.04957 D6 0.00375 0.00017 -0.04467 -0.01808 -0.05494 -0.05118 D7 -0.02164 0.00012 -0.03737 -0.03336 -0.06196 -0.08360 D8 -3.10898 -0.00006 -0.04631 0.00667 -0.07538 3.09883 D9 3.12561 0.00010 0.02167 -0.02015 0.04495 -3.11262 D10 0.03663 -0.00007 -0.01318 0.03621 0.01676 0.05340 D11 -0.01424 0.00009 -0.01383 -0.01726 -0.02481 -0.03905 D12 -3.10322 -0.00007 -0.04869 0.03910 -0.05300 3.12697 D13 -0.32398 0.00025 -0.34119 -0.58906 -0.81404 -1.13803 D14 1.83243 -0.00015 -0.33260 -0.62100 -0.94255 0.88988 D15 -2.46806 0.00029 -0.31183 -0.56316 -0.80458 3.01055 D16 2.86847 0.00011 -0.37506 -0.53434 -0.84137 2.02709 D17 -1.25830 -0.00029 -0.36647 -0.56628 -0.96988 -2.22819 D18 0.72439 0.00015 -0.34570 -0.50843 -0.83191 -0.10752 D19 1.87791 -0.00052 -0.26416 -0.53148 -0.78437 1.09354 D20 -2.42486 0.00002 -0.24854 -0.47890 -0.66151 -3.08637 D21 -0.29262 0.00006 -0.30939 -0.53427 -0.72573 -1.01835 D22 -1.21116 -0.00069 -0.27257 -0.49221 -0.79691 -2.00807 D23 0.76925 -0.00014 -0.25696 -0.43962 -0.67405 0.09520 D24 2.90149 -0.00010 -0.31781 -0.49499 -0.73827 2.16322 D25 0.42984 -0.00025 0.48006 0.80106 1.19584 1.62568 D26 -1.71322 0.00030 0.44993 0.81223 1.24601 -0.46722 D27 2.56549 0.00033 0.43386 0.77696 1.15126 -2.56644 D28 -1.72470 0.00041 0.41971 0.78662 1.19541 -0.52929 D29 2.41542 0.00095 0.38958 0.79779 1.24558 -2.62219 D30 0.41094 0.00099 0.37351 0.76252 1.15083 1.56177 D31 2.55354 0.00044 0.40083 0.74848 1.09438 -2.63526 D32 0.41047 0.00099 0.37069 0.75964 1.14456 1.55503 D33 -1.59400 0.00102 0.35463 0.72437 1.04981 -0.54419 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 2.149386 0.001800 NO RMS Displacement 0.624452 0.001200 NO Predicted change in Energy=-2.304344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128789 0.616908 -0.375785 2 6 0 1.162857 -0.704047 0.321162 3 6 0 -0.019447 -1.374568 0.334493 4 6 0 -0.024208 1.342748 -0.296190 5 1 0 2.006570 0.974405 -0.916749 6 1 0 2.080407 -1.017294 0.814094 7 1 0 -0.217759 -2.330212 0.804644 8 1 0 -0.174084 2.340303 -0.675348 9 6 0 -1.070966 0.548798 0.469415 10 1 0 -0.859192 0.300580 1.516002 11 1 0 -2.037032 1.087171 0.502925 12 6 0 -1.045903 -0.598503 -0.448697 13 1 0 -0.739242 -0.289241 -1.455469 14 1 0 -1.996906 -1.142133 -0.594445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493927 0.000000 3 C 2.406017 1.359272 0.000000 4 C 1.364765 2.445326 2.789551 0.000000 5 H 1.091304 2.249772 3.344851 2.155188 0.000000 6 H 2.234279 1.087660 2.183357 3.351408 2.639721 7 H 3.448496 2.187297 1.083340 3.839263 4.339508 8 H 2.181126 3.471097 3.852786 1.077655 2.584416 9 C 2.357526 2.565456 2.196186 1.520596 3.402032 10 H 2.762425 2.554526 2.215233 2.251078 3.819020 11 H 3.318991 3.671619 3.187346 2.180679 4.287063 12 C 2.492354 2.341461 1.506411 2.198994 3.465646 13 H 2.340163 2.635614 2.213595 2.125697 3.070261 14 H 3.593329 3.318789 2.197111 3.186711 4.539982 6 7 8 9 10 6 H 0.000000 7 H 2.646774 0.000000 8 H 4.309829 4.899592 0.000000 9 C 3.535901 3.021430 2.307461 0.000000 10 H 3.297076 2.799739 3.071133 1.096268 0.000000 11 H 4.634533 3.883207 2.535595 1.106459 1.741366 12 C 3.397623 2.292488 3.073764 1.469645 2.168699 13 H 3.692071 3.089598 2.800445 2.125448 3.031817 14 H 4.315559 2.556237 3.931487 2.201910 2.798178 11 12 13 14 11 H 0.000000 12 C 2.174723 0.000000 13 H 2.722880 1.096938 0.000000 14 H 2.485081 1.105072 1.746570 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393063 1.300684 -0.202242 2 6 0 1.006205 0.962634 0.197246 3 6 0 1.346894 -0.343600 0.038177 4 6 0 -1.353954 0.353339 0.002233 5 1 0 -0.619715 2.277530 -0.632761 6 1 0 1.632181 1.737353 0.634245 7 1 0 2.296366 -0.801291 0.288469 8 1 0 -2.412291 0.477195 -0.158767 9 6 0 -0.711366 -0.909169 0.554831 10 1 0 -0.213091 -0.844276 1.529159 11 1 0 -1.457046 -1.717150 0.678849 12 6 0 0.197062 -1.090171 -0.586158 13 1 0 -0.220830 -0.641789 -1.495879 14 1 0 0.443755 -2.129874 -0.867838 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5044850 5.2340101 3.2124916 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 225.8158403464 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.80D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.792166 -0.058552 -0.037242 -0.606348 Ang= -75.22 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=17066918. 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) = -233.351383728 A.U. after 14 cycles NFock= 14 Conv=0.72D-08 -V/T= 2.0089 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 0.009210080 0.015089479 0.006736638 2 6 -0.000931635 0.001074930 -0.007644215 3 6 0.038224966 -0.004120095 -0.032496445 4 6 0.040084880 -0.010791398 0.037796341 5 1 -0.000039380 -0.000031792 0.003328055 6 1 -0.000870451 -0.002767511 -0.000608533 7 1 0.001596457 -0.001618148 -0.000399116 8 1 0.000264402 0.004225358 -0.002122215 9 6 -0.048249707 0.071865352 -0.019884448 10 1 0.005745550 0.002118697 -0.003815308 11 1 0.001780565 0.000596325 -0.004753684 12 6 -0.047078618 -0.066791295 0.010768503 13 1 -0.000547782 -0.007945464 0.003849504 14 1 0.000810673 -0.000904439 0.009244923 ------------------------------------------------------------------- Cartesian Forces: Max 0.071865352 RMS 0.022401528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051841248 RMS 0.014382760 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 6.59D-02 DEPred=-2.30D-02 R=-2.86D+00 Trust test=-2.86D+00 RLast= 4.64D+00 DXMaxT set to 6.30D-01 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69209. Iteration 1 RMS(Cart)= 0.18367513 RMS(Int)= 0.26120074 Iteration 2 RMS(Cart)= 0.14059900 RMS(Int)= 0.15108796 Iteration 3 RMS(Cart)= 0.10523732 RMS(Int)= 0.05605155 Iteration 4 RMS(Cart)= 0.04783827 RMS(Int)= 0.01342068 Iteration 5 RMS(Cart)= 0.00198897 RMS(Int)= 0.01327944 Iteration 6 RMS(Cart)= 0.00000420 RMS(Int)= 0.01327943 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.01327943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82311 0.00452 -0.03623 0.00000 -0.04595 2.77716 R2 2.57903 0.00465 -0.03011 0.00000 -0.03636 2.54268 R3 2.06227 -0.00169 -0.00443 0.00000 -0.00443 2.05783 R4 2.56865 0.00882 -0.02336 0.00000 -0.02864 2.54001 R5 2.05538 -0.00021 -0.00003 0.00000 -0.00003 2.05535 R6 2.04722 0.00096 0.00728 0.00000 0.00728 2.05449 R7 2.84670 0.01334 0.00581 0.00000 0.01000 2.85671 R8 2.03647 0.00462 0.01438 0.00000 0.01438 2.05086 R9 2.87351 0.01407 -0.01000 0.00000 -0.00645 2.86706 R10 2.07165 -0.00301 0.00669 0.00000 0.00669 2.07834 R11 2.09090 -0.00141 -0.01012 0.00000 -0.01012 2.08079 R12 2.77723 0.05184 0.10709 0.00000 0.11886 2.89609 R13 2.07291 -0.00593 0.00588 0.00000 0.00588 2.07879 R14 2.08828 -0.00147 -0.00840 0.00000 -0.00840 2.07988 A1 2.05141 0.00513 0.04508 0.00000 0.05904 2.11045 A2 2.09737 -0.00340 -0.02105 0.00000 -0.02802 2.06935 A3 2.13438 -0.00167 -0.02426 0.00000 -0.03133 2.10305 A4 2.00526 0.01511 0.07430 0.00000 0.09013 2.09538 A5 2.07753 -0.00527 -0.00933 0.00000 -0.01703 2.06049 A6 2.19846 -0.01044 -0.06363 0.00000 -0.07125 2.12721 A7 2.21258 -0.00730 -0.07421 0.00000 -0.08868 2.12391 A8 1.91075 0.01266 0.15373 0.00000 0.18209 2.09285 A9 2.15958 -0.00514 -0.08012 0.00000 -0.09421 2.06536 A10 2.20097 -0.00749 -0.06670 0.00000 -0.08070 2.12028 A11 1.91054 0.01405 0.15309 0.00000 0.18024 2.09078 A12 2.17090 -0.00630 -0.08669 0.00000 -0.10010 2.07080 A13 2.05546 -0.02964 -0.10667 0.00000 -0.12469 1.93078 A14 1.94146 0.01056 -0.03438 0.00000 -0.04821 1.89325 A15 1.65222 0.02491 0.23766 0.00000 0.28869 1.94090 A16 1.82340 0.00676 0.00367 0.00000 0.01347 1.83687 A17 2.00023 -0.01574 -0.04777 0.00000 -0.05806 1.94217 A18 1.99727 0.00338 -0.06221 0.00000 -0.08082 1.91645 A19 1.65992 0.01738 0.23244 0.00000 0.28577 1.94569 A20 2.01742 -0.02500 -0.08283 0.00000 -0.09814 1.91928 A21 1.98398 0.00920 -0.05980 0.00000 -0.07639 1.90759 A22 1.93696 -0.01308 -0.01003 0.00000 -0.01975 1.91721 A23 2.03953 0.00494 -0.08751 0.00000 -0.10857 1.93096 A24 1.83199 0.00495 -0.00160 0.00000 0.00826 1.84024 D1 0.59155 -0.01491 -0.31159 0.00000 -0.30269 0.28887 D2 -2.48708 -0.00481 -0.35635 0.00000 -0.35101 -2.83808 D3 -2.55827 -0.00694 -0.32551 0.00000 -0.32211 -2.88038 D4 0.64629 0.00316 -0.37026 0.00000 -0.37043 0.27586 D5 3.04957 0.01193 0.02873 0.00000 0.02158 3.07116 D6 -0.05118 0.00541 0.03802 0.00000 0.03694 -0.01424 D7 -0.08360 0.00379 0.04288 0.00000 0.04135 -0.04225 D8 3.09883 -0.00273 0.05217 0.00000 0.05671 -3.12765 D9 -3.11262 0.01615 -0.03111 0.00000 -0.03638 3.13418 D10 0.05340 0.00656 -0.01160 0.00000 -0.01030 0.04310 D11 -0.03905 0.00555 0.01717 0.00000 0.01642 -0.02263 D12 3.12697 -0.00404 0.03668 0.00000 0.04251 -3.11371 D13 -1.13803 0.02842 0.56339 0.00000 0.54972 -0.58830 D14 0.88988 0.01494 0.65233 0.00000 0.65260 1.54248 D15 3.01055 0.00918 0.55684 0.00000 0.54422 -2.72842 D16 2.02709 0.01924 0.58231 0.00000 0.57503 2.60212 D17 -2.22819 0.00575 0.67125 0.00000 0.67791 -1.55028 D18 -0.10752 -0.00001 0.57575 0.00000 0.56952 0.46201 D19 1.09354 0.00813 0.54286 0.00000 0.54266 1.63620 D20 -3.08637 0.00365 0.45782 0.00000 0.44581 -2.64056 D21 -1.01835 0.02275 0.50227 0.00000 0.48703 -0.53132 D22 -2.00807 0.00180 0.55154 0.00000 0.55729 -1.45079 D23 0.09520 -0.00268 0.46651 0.00000 0.46044 0.55564 D24 2.16322 0.01641 0.51095 0.00000 0.50166 2.66488 D25 1.62568 -0.04666 -0.82763 0.00000 -0.82763 0.79805 D26 -0.46722 -0.02304 -0.86235 0.00000 -0.86671 -1.33393 D27 -2.56644 -0.02275 -0.79677 0.00000 -0.79205 2.92470 D28 -0.52929 -0.02067 -0.82733 0.00000 -0.83371 -1.36301 D29 -2.62219 0.00295 -0.86205 0.00000 -0.87280 2.78820 D30 1.56177 0.00324 -0.79648 0.00000 -0.79814 0.76364 D31 -2.63526 -0.01999 -0.75741 0.00000 -0.75432 2.89360 D32 1.55503 0.00363 -0.79214 0.00000 -0.79341 0.76162 D33 -0.54419 0.00392 -0.72656 0.00000 -0.71874 -1.26294 Item Value Threshold Converged? Maximum Force 0.051841 0.000450 NO RMS Force 0.014383 0.000300 NO Maximum Displacement 1.582742 0.001800 NO RMS Displacement 0.454113 0.001200 NO Predicted change in Energy=-6.742215D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252402 0.694249 -0.179083 2 6 0 1.264601 -0.739606 0.142889 3 6 0 0.115149 -1.436175 0.157175 4 6 0 0.108910 1.402227 -0.138631 5 1 0 2.194862 1.180343 -0.426695 6 1 0 2.220012 -1.202915 0.378474 7 1 0 0.094192 -2.499006 0.385068 8 1 0 0.099222 2.473615 -0.311363 9 6 0 -1.192292 0.712429 0.225926 10 1 0 -1.391589 0.805758 1.303494 11 1 0 -2.019770 1.244461 -0.268703 12 6 0 -1.183163 -0.755936 -0.212837 13 1 0 -1.345824 -0.822285 -1.298769 14 1 0 -2.022829 -1.302243 0.243106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469611 0.000000 3 C 2.438262 1.344118 0.000000 4 C 1.345526 2.449963 2.853781 0.000000 5 H 1.088958 2.208170 3.392975 2.117406 0.000000 6 H 2.201448 1.087642 2.129279 3.392773 2.515720 7 H 3.443341 2.126969 1.087190 3.936254 4.313859 8 H 2.124491 3.448077 3.937796 1.085266 2.465271 9 C 2.478082 2.855105 2.516075 1.517185 3.481045 10 H 3.033340 3.284889 2.934378 2.164947 3.999562 11 H 3.319317 3.859147 3.453268 2.138478 4.218079 12 C 2.834811 2.473531 1.511704 2.516471 3.899483 13 H 3.210039 2.983208 2.151994 2.900108 4.160227 14 H 3.858932 3.336735 2.143892 3.464706 4.939715 6 7 8 9 10 6 H 0.000000 7 H 2.489780 0.000000 8 H 4.300057 5.021155 0.000000 9 C 3.916074 3.463190 2.249103 0.000000 10 H 4.234866 3.737983 2.758990 1.099810 0.000000 11 H 4.938039 4.348539 2.450054 1.101106 1.748964 12 C 3.482964 2.242191 3.476236 1.532545 2.186685 13 H 3.958940 2.778551 3.731767 2.168782 3.069918 14 H 4.246162 2.436016 4.366650 2.179218 2.442653 11 12 13 14 11 H 0.000000 12 C 2.169014 0.000000 13 H 2.405551 1.100049 0.000000 14 H 2.597625 1.100624 1.751021 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.146012 0.883259 -0.123024 2 6 0 1.348525 -0.553609 0.109687 3 6 0 0.301852 -1.395991 0.070719 4 6 0 -0.081456 1.429400 -0.048900 5 1 0 2.015623 1.504572 -0.331773 6 1 0 2.356924 -0.899925 0.324547 7 1 0 0.422235 -2.464361 0.232205 8 1 0 -0.233377 2.498722 -0.155073 9 6 0 -1.279609 0.551695 0.260801 10 1 0 -1.490079 0.550226 1.340284 11 1 0 -2.170213 0.999151 -0.207217 12 6 0 -1.075171 -0.872164 -0.267898 13 1 0 -1.227029 -0.891489 -1.357244 14 1 0 -1.835001 -1.552429 0.145953 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0666393 5.0382586 2.6908043 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.6935240212 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.45D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998103 -0.011427 0.000153 -0.060497 Ang= -7.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.827862 0.049699 0.035591 0.557592 Ang= 68.24 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418153979 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0102 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 0.000259294 0.002533009 -0.000158667 2 6 -0.001889618 0.002166659 0.000159972 3 6 0.002137088 0.000183568 -0.002155290 4 6 0.000615630 -0.006619536 0.003812583 5 1 -0.000178702 -0.000335811 0.001078110 6 1 -0.000510296 -0.001347735 -0.000669403 7 1 0.001384032 -0.000401167 -0.000124582 8 1 0.000571621 0.001304855 -0.001057680 9 6 -0.003268726 0.008654756 -0.008820202 10 1 0.002556371 -0.000995068 0.002196086 11 1 0.000042562 -0.002490839 0.001559671 12 6 -0.004133375 -0.005724524 0.006888652 13 1 0.001899515 0.000220632 -0.001913664 14 1 0.000514604 0.002851201 -0.000795586 ------------------------------------------------------------------- Cartesian Forces: Max 0.008820202 RMS 0.003046766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002501481 RMS 0.001136029 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 ITU= 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.01087 0.01426 0.01644 0.01809 Eigenvalues --- 0.01985 0.02273 0.03869 0.05017 0.05395 Eigenvalues --- 0.06196 0.09215 0.09938 0.10680 0.11978 Eigenvalues --- 0.15895 0.15977 0.16024 0.16673 0.17869 Eigenvalues --- 0.20114 0.20820 0.22224 0.26057 0.27429 Eigenvalues --- 0.28032 0.32726 0.33686 0.33750 0.33756 Eigenvalues --- 0.34886 0.35101 0.35408 0.37886 0.58182 Eigenvalues --- 0.59544 RFO step: Lambda=-5.07435318D-04 EMin= 1.54089235D-03 Quartic linear search produced a step of -0.23573. Iteration 1 RMS(Cart)= 0.02923716 RMS(Int)= 0.00100975 Iteration 2 RMS(Cart)= 0.00053723 RMS(Int)= 0.00093938 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00093938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77716 -0.00088 -0.00151 -0.00261 -0.00490 2.77226 R2 2.54268 -0.00197 -0.00168 -0.00233 -0.00445 2.53822 R3 2.05783 -0.00055 -0.00046 -0.00045 -0.00091 2.05692 R4 2.54001 -0.00142 -0.00120 -0.00147 -0.00311 2.53690 R5 2.05535 -0.00002 0.00000 -0.00006 -0.00006 2.05529 R6 2.05449 0.00034 0.00076 -0.00033 0.00043 2.05493 R7 2.85671 0.00113 -0.00038 0.00509 0.00504 2.86175 R8 2.05086 0.00145 0.00151 0.00001 0.00151 2.05237 R9 2.86706 -0.00121 -0.00189 0.00020 -0.00135 2.86571 R10 2.07834 0.00160 0.00070 0.00119 0.00190 2.08024 R11 2.08079 -0.00194 -0.00106 -0.00156 -0.00262 2.07817 R12 2.89609 0.00187 0.00845 0.00232 0.01163 2.90772 R13 2.07879 0.00160 0.00062 0.00107 0.00168 2.08048 R14 2.07988 -0.00214 -0.00088 -0.00193 -0.00281 2.07707 A1 2.11045 -0.00090 0.00144 -0.00361 -0.00119 2.10926 A2 2.06935 0.00011 -0.00056 0.00021 -0.00086 2.06849 A3 2.10305 0.00079 -0.00088 0.00361 0.00222 2.10527 A4 2.09538 0.00126 0.00406 0.00193 0.00701 2.10240 A5 2.06049 0.00073 0.00084 0.00122 0.00155 2.06204 A6 2.12721 -0.00199 -0.00488 -0.00309 -0.00848 2.11873 A7 2.12391 -0.00128 -0.00437 -0.00435 -0.00979 2.11412 A8 2.09285 -0.00012 0.00944 -0.00073 0.01076 2.10360 A9 2.06536 0.00142 -0.00508 0.00554 -0.00058 2.06478 A10 2.12028 -0.00166 -0.00370 -0.00473 -0.00949 2.11079 A11 2.09078 0.00193 0.00966 0.00306 0.01480 2.10558 A12 2.07080 -0.00025 -0.00593 0.00173 -0.00524 2.06556 A13 1.93078 -0.00123 -0.00694 -0.01026 -0.01845 1.91233 A14 1.89325 0.00221 -0.00035 0.01812 0.01663 1.90988 A15 1.94090 -0.00036 0.01290 -0.00636 0.01015 1.95105 A16 1.83687 0.00070 -0.00193 0.00676 0.00550 1.84237 A17 1.94217 -0.00066 -0.00258 -0.01163 -0.01508 1.92708 A18 1.91645 -0.00053 -0.00214 0.00508 0.00152 1.91797 A19 1.94569 -0.00024 0.01180 -0.00359 0.01197 1.95766 A20 1.91928 -0.00111 -0.00508 -0.00950 -0.01560 1.90368 A21 1.90759 0.00184 -0.00236 0.01495 0.01135 1.91894 A22 1.91721 -0.00045 0.00124 -0.01079 -0.01031 1.90690 A23 1.93096 -0.00065 -0.00421 0.00224 -0.00348 1.92748 A24 1.84024 0.00066 -0.00249 0.00728 0.00538 1.84562 D1 0.28887 -0.00086 -0.03478 0.00274 -0.03154 0.25732 D2 -2.83808 -0.00074 -0.03863 -0.00172 -0.04007 -2.87816 D3 -2.88038 -0.00056 -0.03494 0.01161 -0.02313 -2.90351 D4 0.27586 -0.00045 -0.03879 0.00716 -0.03166 0.24420 D5 3.07116 0.00082 0.00470 0.01381 0.01814 3.08930 D6 -0.01424 0.00046 0.00424 0.01265 0.01686 0.00261 D7 -0.04225 0.00053 0.00486 0.00482 0.00960 -0.03265 D8 -3.12765 0.00017 0.00440 0.00367 0.00831 -3.11933 D9 3.13418 0.00053 -0.00202 0.00236 0.00004 3.13422 D10 0.04310 0.00005 -0.00152 -0.00873 -0.01018 0.03292 D11 -0.02263 0.00043 0.00198 0.00703 0.00894 -0.01369 D12 -3.11371 -0.00004 0.00247 -0.00406 -0.00128 -3.11499 D13 -0.58830 0.00155 0.06231 0.00002 0.06164 -0.52666 D14 1.54248 0.00005 0.06835 -0.02268 0.04579 1.58827 D15 -2.72842 0.00127 0.06137 -0.01075 0.04985 -2.67857 D16 2.60212 0.00117 0.06279 -0.01042 0.05198 2.65410 D17 -1.55028 -0.00034 0.06883 -0.03312 0.03614 -1.51415 D18 0.46201 0.00089 0.06185 -0.02120 0.04019 0.50220 D19 1.63620 -0.00084 0.05698 -0.04668 0.01042 1.64662 D20 -2.64056 0.00060 0.05085 -0.03381 0.01625 -2.62431 D21 -0.53132 0.00116 0.05627 -0.01965 0.03584 -0.49549 D22 -1.45079 -0.00114 0.05649 -0.04759 0.00933 -1.44145 D23 0.55564 0.00030 0.05036 -0.03472 0.01516 0.57080 D24 2.66488 0.00086 0.05578 -0.02056 0.03474 2.69962 D25 0.79805 -0.00250 -0.08680 0.01151 -0.07504 0.72302 D26 -1.33393 -0.00062 -0.08941 0.03345 -0.05614 -1.39007 D27 2.92470 -0.00078 -0.08468 0.02968 -0.05458 2.87011 D28 -1.36301 -0.00016 -0.08526 0.03792 -0.04766 -1.41066 D29 2.78820 0.00172 -0.08788 0.05985 -0.02876 2.75944 D30 0.76364 0.00156 -0.08314 0.05609 -0.02721 0.73643 D31 2.89360 -0.00031 -0.08016 0.03341 -0.04641 2.84719 D32 0.76162 0.00157 -0.08278 0.05535 -0.02751 0.73411 D33 -1.26294 0.00141 -0.07804 0.05158 -0.02596 -1.28890 Item Value Threshold Converged? Maximum Force 0.002501 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.101873 0.001800 NO RMS Displacement 0.029197 0.001200 NO Predicted change in Energy=-4.414609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259017 0.699357 -0.158554 2 6 0 1.267406 -0.738359 0.133065 3 6 0 0.121584 -1.437827 0.140958 4 6 0 0.113857 1.400804 -0.132447 5 1 0 2.205070 1.190355 -0.379204 6 1 0 2.222444 -1.213038 0.346323 7 1 0 0.115899 -2.505143 0.349013 8 1 0 0.112330 2.473779 -0.300573 9 6 0 -1.200375 0.722676 0.203141 10 1 0 -1.408059 0.832863 1.278556 11 1 0 -2.021948 1.242589 -0.310755 12 6 0 -1.193130 -0.764278 -0.192479 13 1 0 -1.378768 -0.853174 -1.274008 14 1 0 -2.021445 -1.295689 0.297015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467017 0.000000 3 C 2.439470 1.342469 0.000000 4 C 1.343169 2.444830 2.851777 0.000000 5 H 1.088477 2.204897 3.393939 2.116212 0.000000 6 H 2.200079 1.087611 2.122809 3.392276 2.510576 7 H 3.439936 2.119935 1.087420 3.935509 4.307161 8 H 2.117459 3.440940 3.936457 1.086067 2.456200 9 C 2.485956 2.868707 2.533617 1.516470 3.486389 10 H 3.032557 3.307415 2.964788 2.151677 3.991324 11 H 3.329114 3.865356 3.461705 2.149066 4.227895 12 C 2.855942 2.482113 1.514371 2.529703 3.924693 13 H 3.257683 2.999211 2.143595 2.934537 4.221443 14 H 3.866417 3.339765 2.153400 3.466269 4.949860 6 7 8 9 10 6 H 0.000000 7 H 2.471249 0.000000 8 H 4.296938 5.021119 0.000000 9 C 3.934868 3.488936 2.245726 0.000000 10 H 4.270283 3.785337 2.738217 1.100814 0.000000 11 H 4.947395 4.364766 2.463955 1.099718 1.752325 12 C 3.486809 2.244411 3.492981 1.538700 2.181971 13 H 3.965312 2.756306 3.773535 2.167278 3.059275 14 H 4.244980 2.456364 4.372527 2.181001 2.422890 11 12 13 14 11 H 0.000000 12 C 2.174499 0.000000 13 H 2.394527 1.100940 0.000000 14 H 2.610027 1.099139 1.754128 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.192669 0.830376 -0.109357 2 6 0 1.323080 -0.615567 0.101313 3 6 0 0.241017 -1.409213 0.062732 4 6 0 -0.008137 1.429371 -0.051272 5 1 0 2.093785 1.411652 -0.296143 6 1 0 2.314760 -1.018623 0.293706 7 1 0 0.325975 -2.483174 0.210631 8 1 0 -0.100824 2.506097 -0.159032 9 6 0 -1.260327 0.624172 0.237448 10 1 0 -1.478318 0.655528 1.316006 11 1 0 -2.122412 1.100513 -0.251724 12 6 0 -1.125787 -0.832119 -0.240793 13 1 0 -1.301491 -0.875378 -1.326761 14 1 0 -1.906570 -1.458742 0.212892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0597672 5.0207441 2.6689314 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4236784517 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.40D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999711 0.002243 -0.000366 0.023932 Ang= 2.75 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=17066918. 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) = -233.418666314 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0102 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 0.000389135 0.001178796 -0.000456613 2 6 -0.000314363 0.001085029 0.000335036 3 6 -0.000852034 0.000097968 0.000356788 4 6 -0.001368490 -0.002636508 0.001377558 5 1 -0.000216663 -0.000019466 0.000863647 6 1 -0.000311930 -0.001071117 -0.000627404 7 1 0.000587830 -0.000388661 -0.000432728 8 1 0.000178396 0.001119571 -0.000598543 9 6 -0.000312951 0.003591422 -0.004015061 10 1 0.001327628 -0.000148505 0.001574293 11 1 0.000398721 -0.001720643 0.001173989 12 6 -0.000840602 -0.002288628 0.002557030 13 1 0.000755308 -0.000590495 -0.001407999 14 1 0.000580018 0.001791238 -0.000699993 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015061 RMS 0.001352056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001660483 RMS 0.000620242 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -5.12D-04 DEPred=-4.41D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 1.0587D+00 6.2951D-01 Trust test= 1.16D+00 RLast= 2.10D-01 DXMaxT set to 6.30D-01 ITU= 1 0 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.01026 0.01389 0.01607 0.01807 Eigenvalues --- 0.01967 0.02240 0.03842 0.04457 0.05398 Eigenvalues --- 0.05602 0.09284 0.09369 0.10209 0.12047 Eigenvalues --- 0.15770 0.15909 0.15989 0.16154 0.17706 Eigenvalues --- 0.20510 0.21019 0.21884 0.26001 0.27886 Eigenvalues --- 0.28307 0.32827 0.33696 0.33754 0.33755 Eigenvalues --- 0.34825 0.35093 0.35169 0.35503 0.58259 Eigenvalues --- 0.59571 RFO step: Lambda=-2.48950827D-04 EMin= 2.15892531D-03 Quartic linear search produced a step of 0.40659. Iteration 1 RMS(Cart)= 0.01240367 RMS(Int)= 0.00015653 Iteration 2 RMS(Cart)= 0.00014087 RMS(Int)= 0.00008777 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77226 0.00044 -0.00199 0.00246 0.00051 2.77277 R2 2.53822 -0.00031 -0.00181 -0.00003 -0.00182 2.53640 R3 2.05692 -0.00037 -0.00037 -0.00066 -0.00103 2.05590 R4 2.53690 -0.00013 -0.00127 0.00054 -0.00071 2.53619 R5 2.05529 0.00007 -0.00002 0.00027 0.00025 2.05553 R6 2.05493 0.00030 0.00018 -0.00036 -0.00018 2.05475 R7 2.86175 -0.00075 0.00205 -0.00280 -0.00078 2.86097 R8 2.05237 0.00120 0.00062 0.00112 0.00173 2.05410 R9 2.86571 -0.00158 -0.00055 -0.00351 -0.00407 2.86164 R10 2.08024 0.00127 0.00077 0.00260 0.00337 2.08361 R11 2.07817 -0.00166 -0.00107 -0.00371 -0.00478 2.07339 R12 2.90772 0.00070 0.00473 -0.00179 0.00290 2.91062 R13 2.08048 0.00130 0.00068 0.00257 0.00325 2.08373 R14 2.07707 -0.00161 -0.00114 -0.00334 -0.00448 2.07259 A1 2.10926 -0.00047 -0.00049 -0.00204 -0.00263 2.10663 A2 2.06849 0.00023 -0.00035 0.00112 0.00082 2.06931 A3 2.10527 0.00024 0.00090 0.00085 0.00180 2.10707 A4 2.10240 0.00048 0.00285 0.00126 0.00391 2.10631 A5 2.06204 0.00080 0.00063 0.00368 0.00430 2.06634 A6 2.11873 -0.00127 -0.00345 -0.00484 -0.00830 2.11043 A7 2.11412 -0.00037 -0.00398 -0.00105 -0.00498 2.10914 A8 2.10360 -0.00028 0.00437 -0.00401 0.00014 2.10374 A9 2.06478 0.00065 -0.00024 0.00433 0.00414 2.06892 A10 2.11079 -0.00036 -0.00386 0.00006 -0.00373 2.10705 A11 2.10558 0.00026 0.00602 -0.00413 0.00173 2.10730 A12 2.06556 0.00011 -0.00213 0.00363 0.00156 2.06712 A13 1.91233 -0.00073 -0.00750 -0.00792 -0.01540 1.89693 A14 1.90988 0.00075 0.00676 0.01160 0.01839 1.92827 A15 1.95105 0.00045 0.00413 -0.00282 0.00088 1.95193 A16 1.84237 0.00041 0.00224 0.00469 0.00701 1.84938 A17 1.92708 -0.00020 -0.00613 -0.00438 -0.01059 1.91650 A18 1.91797 -0.00068 0.00062 -0.00060 -0.00005 1.91792 A19 1.95766 -0.00007 0.00487 -0.00477 -0.00022 1.95745 A20 1.90368 -0.00047 -0.00634 -0.00369 -0.00993 1.89376 A21 1.91894 0.00064 0.00462 0.00643 0.01113 1.93007 A22 1.90690 0.00027 -0.00419 0.00331 -0.00084 1.90607 A23 1.92748 -0.00053 -0.00142 -0.00420 -0.00558 1.92190 A24 1.84562 0.00018 0.00219 0.00337 0.00555 1.85118 D1 0.25732 -0.00045 -0.01283 -0.00138 -0.01423 0.24309 D2 -2.87816 -0.00045 -0.01629 -0.01977 -0.03616 -2.91432 D3 -2.90351 -0.00044 -0.00940 -0.00546 -0.01486 -2.91837 D4 0.24420 -0.00043 -0.01287 -0.02385 -0.03679 0.20741 D5 3.08930 0.00038 0.00738 0.00491 0.01232 3.10162 D6 0.00261 0.00024 0.00685 0.01438 0.02122 0.02383 D7 -0.03265 0.00036 0.00390 0.00908 0.01297 -0.01968 D8 -3.11933 0.00022 0.00338 0.01854 0.02187 -3.09746 D9 3.13422 0.00025 0.00002 -0.01906 -0.01897 3.11525 D10 0.03292 0.00028 -0.00414 0.00240 -0.00175 0.03117 D11 -0.01369 0.00025 0.00364 -0.00003 0.00357 -0.01012 D12 -3.11499 0.00028 -0.00052 0.02142 0.02079 -3.09420 D13 -0.52666 0.00039 0.02506 -0.01475 0.01037 -0.51629 D14 1.58827 0.00036 0.01862 -0.01620 0.00244 1.59071 D15 -2.67857 0.00066 0.02027 -0.01066 0.00960 -2.66896 D16 2.65410 0.00044 0.02114 0.00623 0.02740 2.68151 D17 -1.51415 0.00041 0.01469 0.00478 0.01947 -1.49467 D18 0.50220 0.00071 0.01634 0.01031 0.02664 0.52884 D19 1.64662 -0.00018 0.00424 -0.03969 -0.03537 1.61126 D20 -2.62431 0.00033 0.00661 -0.03199 -0.02544 -2.64975 D21 -0.49549 0.00028 0.01457 -0.02661 -0.01195 -0.50744 D22 -1.44145 -0.00030 0.00379 -0.03036 -0.02651 -1.46796 D23 0.57080 0.00020 0.00616 -0.02266 -0.01658 0.55422 D24 2.69962 0.00015 0.01413 -0.01728 -0.00309 2.69653 D25 0.72302 -0.00039 -0.03051 0.02681 -0.00369 0.71933 D26 -1.39007 0.00008 -0.02283 0.03231 0.00952 -1.38054 D27 2.87011 0.00000 -0.02219 0.02868 0.00647 2.87658 D28 -1.41066 0.00038 -0.01938 0.04201 0.02264 -1.38802 D29 2.75944 0.00084 -0.01169 0.04751 0.03585 2.79529 D30 0.73643 0.00076 -0.01106 0.04388 0.03280 0.76923 D31 2.84719 0.00039 -0.01887 0.03922 0.02033 2.86752 D32 0.73411 0.00085 -0.01119 0.04471 0.03354 0.76765 D33 -1.28890 0.00078 -0.01056 0.04109 0.03049 -1.25841 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.047957 0.001800 NO RMS Displacement 0.012403 0.001200 NO Predicted change in Energy=-1.750522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258595 0.703031 -0.150442 2 6 0 1.263388 -0.735231 0.139910 3 6 0 0.119236 -1.436733 0.144739 4 6 0 0.111517 1.399931 -0.142402 5 1 0 2.206971 1.195795 -0.353826 6 1 0 2.217132 -1.220162 0.335860 7 1 0 0.122423 -2.507181 0.335539 8 1 0 0.111850 2.472151 -0.320958 9 6 0 -1.201408 0.725728 0.196471 10 1 0 -1.383583 0.831073 1.278801 11 1 0 -2.035111 1.236912 -0.300978 12 6 0 -1.196030 -0.765435 -0.189178 13 1 0 -1.372005 -0.860363 -1.273560 14 1 0 -2.029092 -1.284600 0.300077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467285 0.000000 3 C 2.442101 1.342092 0.000000 4 C 1.342208 2.442422 2.851170 0.000000 5 H 1.087934 2.205219 3.396676 2.115963 0.000000 6 H 2.203169 1.087742 2.117687 3.395178 2.512493 7 H 3.439844 2.116572 1.087325 3.936251 4.304951 8 H 2.115156 3.438857 3.936534 1.086986 2.453507 9 C 2.484447 2.865802 2.534367 1.514317 3.484371 10 H 3.006699 3.279762 2.947458 2.139800 3.961133 11 H 3.340088 3.868310 3.462406 2.158641 4.242610 12 C 2.860607 2.481521 1.513958 2.529956 3.931151 13 H 3.259701 2.993134 2.137189 2.930748 4.228802 14 H 3.868143 3.341838 2.159303 3.461893 4.952190 6 7 8 9 10 6 H 0.000000 7 H 2.458500 0.000000 8 H 4.300790 5.022434 0.000000 9 C 3.936030 3.496223 2.245522 0.000000 10 H 4.249924 3.781764 2.736546 1.102599 0.000000 11 H 4.952206 4.367876 2.477025 1.097190 1.756387 12 C 3.483119 2.246626 3.494263 1.540234 2.176919 13 H 3.949885 2.744909 3.770269 2.169281 3.061967 14 H 4.246864 2.474870 4.368352 2.176515 2.418813 11 12 13 14 11 H 0.000000 12 C 2.173925 0.000000 13 H 2.405034 1.102662 0.000000 14 H 2.592167 1.096766 1.757292 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.222349 0.789410 -0.104054 2 6 0 1.297750 -0.661323 0.102374 3 6 0 0.189491 -1.417231 0.062675 4 6 0 0.042374 1.427523 -0.059420 5 1 0 2.145434 1.339115 -0.275339 6 1 0 2.274101 -1.109424 0.273039 7 1 0 0.245242 -2.495509 0.191055 8 1 0 -0.009954 2.507029 -0.175462 9 6 0 -1.235958 0.671138 0.235381 10 1 0 -1.423614 0.704337 1.321386 11 1 0 -2.093559 1.168830 -0.234350 12 6 0 -1.157046 -0.793028 -0.236118 13 1 0 -1.327618 -0.833300 -1.324762 14 1 0 -1.963795 -1.380011 0.219408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0584427 5.0282738 2.6689585 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.4782596035 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.40D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 0.000128 -0.000608 0.017969 Ang= 2.06 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=17066918. 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) = -233.418878629 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0102 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 0.000476061 -0.000533793 0.000059271 2 6 0.000894362 0.000724704 -0.000219227 3 6 -0.001434805 0.000162972 0.000478549 4 6 -0.001614440 0.000144800 0.000143221 5 1 -0.000091254 0.000006634 0.000258884 6 1 -0.000126962 -0.000335714 -0.000066754 7 1 0.000047368 -0.000420277 -0.000176604 8 1 -0.000009376 0.000672579 -0.000193720 9 6 0.001006105 0.000379027 -0.000854881 10 1 0.000228351 0.000074504 0.000496387 11 1 0.000141151 -0.000383175 0.000436302 12 6 0.000510932 -0.000335082 0.000354927 13 1 -0.000001561 -0.000541152 -0.000429051 14 1 -0.000025931 0.000383973 -0.000287304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001614440 RMS 0.000523584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000868383 RMS 0.000299227 Search for a local minimum. Step number 9 out of a maximum of 81 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 7 8 9 DE= -2.12D-04 DEPred=-1.75D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.0587D+00 3.9113D-01 Trust test= 1.21D+00 RLast= 1.30D-01 DXMaxT set to 6.30D-01 ITU= 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00934 0.01280 0.01611 0.01800 Eigenvalues --- 0.01976 0.02203 0.03793 0.04476 0.05439 Eigenvalues --- 0.05941 0.09063 0.09298 0.10119 0.12066 Eigenvalues --- 0.15653 0.15914 0.15996 0.16109 0.17777 Eigenvalues --- 0.20858 0.21072 0.21963 0.25975 0.27977 Eigenvalues --- 0.28522 0.32612 0.33627 0.33747 0.33771 Eigenvalues --- 0.33939 0.34951 0.35103 0.35438 0.58310 Eigenvalues --- 0.60705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.44930596D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30298 -0.30298 Iteration 1 RMS(Cart)= 0.00705430 RMS(Int)= 0.00004377 Iteration 2 RMS(Cart)= 0.00004133 RMS(Int)= 0.00001657 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77277 0.00011 0.00015 -0.00018 -0.00003 2.77274 R2 2.53640 0.00084 -0.00055 0.00185 0.00129 2.53770 R3 2.05590 -0.00012 -0.00031 -0.00014 -0.00046 2.05544 R4 2.53619 0.00078 -0.00022 0.00180 0.00159 2.53777 R5 2.05553 0.00003 0.00007 0.00002 0.00009 2.05562 R6 2.05475 0.00038 -0.00005 0.00082 0.00077 2.05551 R7 2.86097 -0.00078 -0.00024 -0.00217 -0.00240 2.85856 R8 2.05410 0.00070 0.00053 0.00117 0.00170 2.05580 R9 2.86164 -0.00087 -0.00123 -0.00162 -0.00286 2.85879 R10 2.08361 0.00046 0.00102 0.00059 0.00161 2.08522 R11 2.07339 -0.00048 -0.00145 -0.00033 -0.00178 2.07161 R12 2.91062 0.00024 0.00088 -0.00099 -0.00010 2.91052 R13 2.08373 0.00047 0.00099 0.00057 0.00156 2.08528 R14 2.07259 -0.00029 -0.00136 0.00027 -0.00109 2.07150 A1 2.10663 0.00004 -0.00080 0.00085 0.00004 2.10667 A2 2.06931 0.00000 0.00025 -0.00053 -0.00028 2.06904 A3 2.10707 -0.00004 0.00054 -0.00032 0.00023 2.10730 A4 2.10631 -0.00003 0.00119 -0.00040 0.00076 2.10707 A5 2.06634 0.00037 0.00130 0.00085 0.00213 2.06846 A6 2.11043 -0.00034 -0.00252 -0.00039 -0.00292 2.10751 A7 2.10914 0.00004 -0.00151 0.00084 -0.00070 2.10844 A8 2.10374 -0.00007 0.00004 -0.00136 -0.00134 2.10240 A9 2.06892 0.00003 0.00125 0.00030 0.00152 2.07044 A10 2.10705 0.00024 -0.00113 0.00179 0.00066 2.10771 A11 2.10730 -0.00048 0.00052 -0.00402 -0.00352 2.10378 A12 2.06712 0.00024 0.00047 0.00205 0.00252 2.06964 A13 1.89693 -0.00022 -0.00467 -0.00025 -0.00493 1.89199 A14 1.92827 -0.00013 0.00557 0.00071 0.00628 1.93455 A15 1.95193 0.00062 0.00027 0.00069 0.00089 1.95283 A16 1.84938 0.00009 0.00212 -0.00102 0.00113 1.85050 A17 1.91650 -0.00011 -0.00321 -0.00075 -0.00399 1.91251 A18 1.91792 -0.00028 -0.00002 0.00051 0.00046 1.91838 A19 1.95745 -0.00008 -0.00007 -0.00265 -0.00271 1.95473 A20 1.89376 -0.00009 -0.00301 0.00052 -0.00248 1.89127 A21 1.93007 0.00010 0.00337 0.00135 0.00472 1.93479 A22 1.90607 0.00033 -0.00025 0.00339 0.00312 1.90919 A23 1.92190 -0.00013 -0.00169 -0.00051 -0.00220 1.91970 A24 1.85118 -0.00014 0.00168 -0.00199 -0.00030 1.85088 D1 0.24309 -0.00017 -0.00431 -0.00047 -0.00477 0.23832 D2 -2.91432 -0.00004 -0.01096 0.00361 -0.00737 -2.92169 D3 -2.91837 -0.00021 -0.00450 -0.00049 -0.00499 -2.92336 D4 0.20741 -0.00008 -0.01115 0.00358 -0.00759 0.19982 D5 3.10162 0.00004 0.00373 -0.00019 0.00354 3.10515 D6 0.02383 0.00002 0.00643 0.00300 0.00941 0.03324 D7 -0.01968 0.00008 0.00393 -0.00016 0.00377 -0.01591 D8 -3.09746 0.00007 0.00663 0.00303 0.00964 -3.08782 D9 3.11525 0.00017 -0.00575 -0.00099 -0.00670 3.10855 D10 0.03117 0.00022 -0.00053 0.00363 0.00310 0.03428 D11 -0.01012 0.00002 0.00108 -0.00517 -0.00409 -0.01422 D12 -3.09420 0.00008 0.00630 -0.00056 0.00571 -3.08849 D13 -0.51629 0.00001 0.00314 -0.00824 -0.00510 -0.52140 D14 1.59071 0.00031 0.00074 -0.00532 -0.00457 1.58614 D15 -2.66896 0.00016 0.00291 -0.00667 -0.00377 -2.67273 D16 2.68151 0.00006 0.00830 -0.00375 0.00456 2.68607 D17 -1.49467 0.00037 0.00590 -0.00083 0.00509 -1.48959 D18 0.52884 0.00021 0.00807 -0.00218 0.00590 0.53473 D19 1.61126 0.00008 -0.01072 -0.00936 -0.02005 1.59121 D20 -2.64975 -0.00001 -0.00771 -0.01034 -0.01807 -2.66782 D21 -0.50744 -0.00003 -0.00362 -0.00869 -0.01232 -0.51975 D22 -1.46796 0.00006 -0.00803 -0.00623 -0.01424 -1.48220 D23 0.55422 -0.00003 -0.00502 -0.00722 -0.01226 0.54195 D24 2.69653 -0.00004 -0.00094 -0.00557 -0.00651 2.69002 D25 0.71933 0.00022 -0.00112 0.01151 0.01040 0.72973 D26 -1.38054 0.00016 0.00288 0.01026 0.01316 -1.36738 D27 2.87658 0.00020 0.00196 0.01099 0.01297 2.88955 D28 -1.38802 0.00017 0.00686 0.01188 0.01873 -1.36929 D29 2.79529 0.00011 0.01086 0.01063 0.02149 2.81678 D30 0.76923 0.00015 0.00994 0.01136 0.02130 0.79053 D31 2.86752 0.00029 0.00616 0.01325 0.01941 2.88693 D32 0.76765 0.00023 0.01016 0.01201 0.02217 0.78982 D33 -1.25841 0.00028 0.00924 0.01274 0.02198 -1.23643 Item Value Threshold Converged? Maximum Force 0.000868 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.031264 0.001800 NO RMS Displacement 0.007060 0.001200 NO Predicted change in Energy=-2.773513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257429 0.704160 -0.149625 2 6 0 1.261350 -0.733629 0.143001 3 6 0 0.116674 -1.435875 0.148380 4 6 0 0.109431 1.400910 -0.148855 5 1 0 2.206602 1.196740 -0.348395 6 1 0 2.213931 -1.221222 0.338269 7 1 0 0.121446 -2.507469 0.334985 8 1 0 0.109200 2.473195 -0.332413 9 6 0 -1.199472 0.725424 0.196205 10 1 0 -1.367039 0.824761 1.282325 11 1 0 -2.040831 1.235056 -0.287686 12 6 0 -1.195982 -0.765213 -0.191274 13 1 0 -1.364839 -0.861755 -1.277481 14 1 0 -2.034016 -1.280169 0.292615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467270 0.000000 3 C 2.443334 1.342931 0.000000 4 C 1.342893 2.443022 2.852324 0.000000 5 H 1.087692 2.204835 3.397830 2.116513 0.000000 6 H 2.204548 1.087790 2.116748 3.397321 2.513584 7 H 3.440910 2.117250 1.087730 3.938232 4.305351 8 H 2.116915 3.440522 3.938534 1.087883 2.455339 9 C 2.481212 2.861348 2.530957 1.512804 3.481389 10 H 2.992132 3.261145 2.932185 2.135459 3.945697 11 H 3.343565 3.868541 3.461048 2.161113 4.248040 12 C 2.860073 2.480166 1.512686 2.529426 3.930843 13 H 3.255832 2.988488 2.134848 2.926931 4.225612 14 H 3.868688 3.343730 2.161137 3.460845 4.952657 6 7 8 9 10 6 H 0.000000 7 H 2.456203 0.000000 8 H 4.304466 5.025195 0.000000 9 C 3.932040 3.495094 2.246500 0.000000 10 H 4.230914 3.770516 2.739342 1.103450 0.000000 11 H 4.952587 4.366881 2.481455 1.096248 1.757063 12 C 3.480786 2.246780 3.494382 1.540179 2.174574 13 H 3.943027 2.741800 3.766675 2.172150 3.065444 14 H 4.248601 2.480741 4.367125 2.174434 2.419734 11 12 13 14 11 H 0.000000 12 C 2.173509 0.000000 13 H 2.415217 1.103485 0.000000 14 H 2.581308 1.096188 1.757291 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249633 0.745126 -0.103371 2 6 0 1.271557 -0.707402 0.102937 3 6 0 0.135956 -1.423192 0.063961 4 6 0 0.092812 1.425958 -0.063466 5 1 0 2.192695 1.260705 -0.270369 6 1 0 2.230033 -1.193650 0.270787 7 1 0 0.154189 -2.503867 0.186293 8 1 0 0.079106 2.507199 -0.182707 9 6 0 -1.207809 0.714514 0.237879 10 1 0 -1.378119 0.746698 1.327632 11 1 0 -2.054960 1.241403 -0.216526 12 6 0 -1.184710 -0.750167 -0.237859 13 1 0 -1.350832 -0.783826 -1.328248 14 1 0 -2.016745 -1.303690 0.212651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0555992 5.0371934 2.6719065 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5314568079 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 -0.000233 -0.000320 0.018187 Ang= -2.08 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=17066918. 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) = -233.418908913 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0102 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 0.000107598 -0.000370158 -0.000005878 2 6 0.000333067 0.000209413 0.000054966 3 6 -0.000467677 0.000014414 0.000232797 4 6 -0.000562047 0.000424751 -0.000077662 5 1 0.000016501 0.000039711 -0.000001292 6 1 -0.000037842 -0.000051391 -0.000016844 7 1 0.000005527 -0.000125642 -0.000070306 8 1 -0.000002550 0.000048069 0.000005055 9 6 0.000597197 -0.000320834 0.000042417 10 1 -0.000080560 0.000038914 0.000069491 11 1 -0.000050905 0.000055054 0.000057760 12 6 0.000367644 0.000247375 -0.000216118 13 1 -0.000137506 -0.000188915 -0.000047526 14 1 -0.000088448 -0.000020761 -0.000026860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597197 RMS 0.000212876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343638 RMS 0.000094521 Search for a local minimum. Step number 10 out of a maximum of 81 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 7 8 9 10 DE= -3.03D-05 DEPred=-2.77D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 1.0587D+00 2.1547D-01 Trust test= 1.09D+00 RLast= 7.18D-02 DXMaxT set to 6.30D-01 ITU= 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00868 0.01288 0.01609 0.01814 Eigenvalues --- 0.01977 0.02216 0.03749 0.04547 0.05445 Eigenvalues --- 0.06052 0.09082 0.09287 0.09935 0.12013 Eigenvalues --- 0.15608 0.15907 0.15978 0.16069 0.17774 Eigenvalues --- 0.20225 0.20977 0.21994 0.26038 0.27561 Eigenvalues --- 0.28283 0.32066 0.33351 0.33756 0.33763 Eigenvalues --- 0.34237 0.35004 0.35113 0.35432 0.58262 Eigenvalues --- 0.59651 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.52176234D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41760 -0.53749 0.11988 Iteration 1 RMS(Cart)= 0.00269401 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77274 0.00000 -0.00007 -0.00001 -0.00008 2.77266 R2 2.53770 0.00034 0.00076 0.00002 0.00078 2.53848 R3 2.05544 0.00003 -0.00007 0.00019 0.00013 2.05557 R4 2.53777 0.00026 0.00075 -0.00005 0.00070 2.53848 R5 2.05562 -0.00001 0.00001 -0.00007 -0.00006 2.05556 R6 2.05551 0.00011 0.00034 0.00001 0.00035 2.05586 R7 2.85856 -0.00020 -0.00091 0.00023 -0.00068 2.85788 R8 2.05580 0.00005 0.00050 -0.00056 -0.00006 2.05574 R9 2.85879 -0.00024 -0.00071 -0.00019 -0.00090 2.85789 R10 2.08522 0.00008 0.00027 0.00010 0.00037 2.08559 R11 2.07161 0.00004 -0.00017 0.00033 0.00016 2.07177 R12 2.91052 -0.00005 -0.00039 -0.00058 -0.00098 2.90954 R13 2.08528 0.00008 0.00026 0.00010 0.00036 2.08564 R14 2.07150 0.00007 0.00008 0.00015 0.00023 2.07173 A1 2.10667 0.00005 0.00033 -0.00011 0.00022 2.10689 A2 2.06904 0.00000 -0.00021 0.00021 -0.00001 2.06903 A3 2.10730 -0.00005 -0.00012 -0.00011 -0.00023 2.10708 A4 2.10707 -0.00005 -0.00015 -0.00006 -0.00020 2.10686 A5 2.06846 0.00009 0.00037 0.00016 0.00054 2.06900 A6 2.10751 -0.00004 -0.00023 -0.00017 -0.00039 2.10712 A7 2.10844 0.00002 0.00030 -0.00022 0.00009 2.10852 A8 2.10240 -0.00003 -0.00058 -0.00038 -0.00096 2.10144 A9 2.07044 0.00000 0.00014 0.00052 0.00066 2.07110 A10 2.10771 0.00011 0.00072 0.00005 0.00077 2.10849 A11 2.10378 -0.00022 -0.00168 -0.00047 -0.00215 2.10163 A12 2.06964 0.00011 0.00087 0.00045 0.00132 2.07096 A13 1.89199 0.00001 -0.00021 0.00038 0.00019 1.89218 A14 1.93455 -0.00013 0.00042 0.00006 0.00048 1.93503 A15 1.95283 0.00022 0.00027 -0.00003 0.00023 1.95306 A16 1.85050 -0.00002 -0.00037 -0.00047 -0.00085 1.84965 A17 1.91251 -0.00003 -0.00040 -0.00012 -0.00050 1.91201 A18 1.91838 -0.00005 0.00020 0.00015 0.00037 1.91875 A19 1.95473 -0.00003 -0.00111 -0.00027 -0.00139 1.95335 A20 1.89127 0.00004 0.00015 0.00087 0.00104 1.89231 A21 1.93479 -0.00003 0.00064 -0.00037 0.00027 1.93506 A22 1.90919 0.00012 0.00140 0.00078 0.00218 1.91137 A23 1.91970 -0.00001 -0.00025 -0.00054 -0.00078 1.91893 A24 1.85088 -0.00009 -0.00079 -0.00044 -0.00124 1.84964 D1 0.23832 0.00002 -0.00029 0.00315 0.00285 0.24117 D2 -2.92169 0.00002 0.00126 -0.00145 -0.00019 -2.92187 D3 -2.92336 -0.00002 -0.00030 0.00251 0.00220 -2.92116 D4 0.19982 -0.00002 0.00124 -0.00209 -0.00084 0.19898 D5 3.10515 -0.00005 0.00000 -0.00099 -0.00099 3.10416 D6 0.03324 -0.00005 0.00139 -0.00149 -0.00010 0.03314 D7 -0.01591 -0.00001 0.00002 -0.00034 -0.00032 -0.01623 D8 -3.08782 -0.00001 0.00140 -0.00083 0.00057 -3.08726 D9 3.10855 0.00001 -0.00052 -0.00381 -0.00434 3.10421 D10 0.03428 0.00005 0.00151 -0.00230 -0.00079 0.03349 D11 -0.01422 0.00000 -0.00214 0.00089 -0.00124 -0.01546 D12 -3.08849 0.00004 -0.00011 0.00240 0.00230 -3.08619 D13 -0.52140 -0.00006 -0.00337 -0.00001 -0.00337 -0.52476 D14 1.58614 0.00011 -0.00220 0.00137 -0.00082 1.58531 D15 -2.67273 0.00001 -0.00272 0.00115 -0.00156 -2.67429 D16 2.68607 -0.00002 -0.00138 0.00150 0.00012 2.68619 D17 -1.48959 0.00015 -0.00021 0.00288 0.00267 -1.48692 D18 0.53473 0.00004 -0.00073 0.00266 0.00193 0.53667 D19 1.59121 0.00005 -0.00413 -0.00080 -0.00494 1.58627 D20 -2.66782 -0.00005 -0.00450 -0.00111 -0.00559 -2.67341 D21 -0.51975 -0.00005 -0.00371 -0.00088 -0.00459 -0.52434 D22 -1.48220 0.00005 -0.00277 -0.00127 -0.00405 -1.48625 D23 0.54195 -0.00004 -0.00313 -0.00158 -0.00470 0.53726 D24 2.69002 -0.00005 -0.00235 -0.00135 -0.00370 2.68632 D25 0.72973 0.00017 0.00479 0.00172 0.00651 0.73625 D26 -1.36738 0.00005 0.00435 0.00028 0.00464 -1.36275 D27 2.88955 0.00010 0.00464 0.00067 0.00531 2.89487 D28 -1.36929 0.00004 0.00511 0.00135 0.00646 -1.36283 D29 2.81678 -0.00007 0.00468 -0.00010 0.00459 2.82136 D30 0.79053 -0.00003 0.00496 0.00030 0.00526 0.79579 D31 2.88693 0.00012 0.00567 0.00190 0.00757 2.89450 D32 0.78982 0.00000 0.00524 0.00045 0.00569 0.79551 D33 -1.23643 0.00004 0.00552 0.00084 0.00637 -1.23007 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.010397 0.001800 NO RMS Displacement 0.002695 0.001200 NO Predicted change in Energy=-2.676215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256820 0.704135 -0.150383 2 6 0 1.260671 -0.732925 0.145591 3 6 0 0.115801 -1.435573 0.150090 4 6 0 0.108745 1.401556 -0.150565 5 1 0 2.206078 1.196226 -0.350321 6 1 0 2.213001 -1.220767 0.341279 7 1 0 0.120683 -2.507607 0.335225 8 1 0 0.108086 2.473544 -0.335661 9 6 0 -1.198252 0.724776 0.197090 10 1 0 -1.362548 0.821453 1.284149 11 1 0 -2.041917 1.235138 -0.282184 12 6 0 -1.195369 -0.764619 -0.193100 13 1 0 -1.362740 -0.861375 -1.279710 14 1 0 -2.035174 -1.279048 0.288553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467228 0.000000 3 C 2.443473 1.343303 0.000000 4 C 1.343307 2.443492 2.853025 0.000000 5 H 1.087759 2.204846 3.397946 2.116806 0.000000 6 H 2.204827 1.087757 2.116824 3.397997 2.514004 7 H 3.441208 2.117790 1.087914 3.939251 4.305488 8 H 2.117718 3.441148 3.939190 1.087850 2.456283 9 C 2.479626 2.858995 2.529042 1.512328 3.480142 10 H 2.988767 3.254794 2.926734 2.135328 3.942972 11 H 3.343801 3.868250 3.460536 2.161103 4.248720 12 C 2.858723 2.479486 1.512325 2.528802 3.929310 13 H 3.253966 2.988355 2.135443 2.925934 4.223025 14 H 3.868191 3.343842 2.161102 3.460470 4.952106 6 7 8 9 10 6 H 0.000000 7 H 2.456377 0.000000 8 H 4.305445 5.026144 0.000000 9 C 3.929705 3.493848 2.246894 0.000000 10 H 4.224242 3.766042 2.741523 1.103647 0.000000 11 H 4.952223 4.366484 2.481738 1.096332 1.756723 12 C 3.480032 2.247027 3.493569 1.539661 2.173899 13 H 3.942422 2.742014 3.765135 2.173447 3.066803 14 H 4.248901 2.481784 4.366366 2.173503 2.419864 11 12 13 14 11 H 0.000000 12 C 2.173387 0.000000 13 H 2.419030 1.103674 0.000000 14 H 2.578162 1.096311 1.756721 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257253 0.731194 -0.104282 2 6 0 1.263140 -0.721114 0.104340 3 6 0 0.119488 -1.424630 0.064468 4 6 0 0.107968 1.425466 -0.064248 5 1 0 2.205965 1.236024 -0.272539 6 1 0 2.216009 -1.218324 0.271788 7 1 0 0.125944 -2.505881 0.184507 8 1 0 0.105734 2.506676 -0.184243 9 6 0 -1.198394 0.726774 0.239702 10 1 0 -1.364562 0.757328 1.330340 11 1 0 -2.042193 1.263774 -0.209272 12 6 0 -1.192308 -0.736320 -0.239750 13 1 0 -1.357805 -0.767524 -1.330499 14 1 0 -2.031970 -1.280287 0.208541 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547082 5.0409202 2.6738114 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5579942650 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000164 -0.000097 0.005525 Ang= -0.63 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911769 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0102 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 0.000005790 -0.000006534 0.000075524 2 6 0.000025733 -0.000004570 -0.000117538 3 6 -0.000046206 -0.000007763 -0.000004958 4 6 -0.000049541 0.000000831 -0.000011013 5 1 -0.000000432 -0.000000419 0.000000425 6 1 -0.000004027 0.000005197 0.000039341 7 1 -0.000003113 0.000021078 0.000012603 8 1 0.000003677 0.000023900 -0.000026214 9 6 0.000087320 -0.000008800 0.000038934 10 1 -0.000026917 -0.000021274 -0.000005468 11 1 -0.000005871 0.000026129 0.000001473 12 6 0.000039690 0.000014152 -0.000035149 13 1 -0.000006215 -0.000019013 0.000022114 14 1 -0.000019888 -0.000022912 0.000009926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117538 RMS 0.000032592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039399 RMS 0.000014181 Search for a local minimum. Step number 11 out of a maximum of 81 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 7 8 9 10 11 DE= -2.86D-06 DEPred=-2.68D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.0587D+00 6.9233D-02 Trust test= 1.07D+00 RLast= 2.31D-02 DXMaxT set to 6.30D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 0 Eigenvalues --- 0.00206 0.00889 0.01318 0.01601 0.01884 Eigenvalues --- 0.01992 0.02217 0.03742 0.04434 0.05437 Eigenvalues --- 0.05490 0.09040 0.09234 0.09910 0.11836 Eigenvalues --- 0.15561 0.15900 0.15976 0.16075 0.17683 Eigenvalues --- 0.19595 0.20950 0.21938 0.26063 0.27337 Eigenvalues --- 0.28301 0.32015 0.33327 0.33759 0.33763 Eigenvalues --- 0.34123 0.34984 0.35108 0.35444 0.58158 Eigenvalues --- 0.59212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-5.33585879D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82238 0.30250 -0.17153 0.04665 Iteration 1 RMS(Cart)= 0.00027904 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77266 -0.00001 -0.00001 0.00000 -0.00002 2.77264 R2 2.53848 0.00001 0.00011 -0.00006 0.00004 2.53853 R3 2.05557 0.00000 -0.00003 0.00004 0.00001 2.05557 R4 2.53848 0.00002 0.00011 -0.00006 0.00005 2.53852 R5 2.05556 0.00000 0.00001 -0.00001 0.00000 2.05556 R6 2.05586 -0.00002 0.00004 -0.00010 -0.00005 2.05581 R7 2.85788 -0.00004 -0.00014 0.00003 -0.00011 2.85777 R8 2.05574 0.00003 0.00014 -0.00006 0.00008 2.05582 R9 2.85789 -0.00002 -0.00001 -0.00007 -0.00008 2.85781 R10 2.08559 0.00000 -0.00002 0.00003 0.00000 2.08559 R11 2.07177 0.00002 -0.00003 0.00008 0.00005 2.07182 R12 2.90954 0.00001 0.00003 -0.00004 -0.00002 2.90952 R13 2.08564 -0.00002 -0.00002 -0.00001 -0.00003 2.08561 R14 2.07173 0.00003 0.00003 0.00005 0.00008 2.07181 A1 2.10689 0.00000 0.00009 -0.00005 0.00004 2.10692 A2 2.06903 0.00000 -0.00007 0.00006 -0.00001 2.06902 A3 2.10708 0.00000 -0.00001 0.00000 -0.00001 2.10707 A4 2.10686 0.00000 -0.00005 0.00008 0.00003 2.10689 A5 2.06900 0.00000 -0.00003 0.00004 0.00001 2.06901 A6 2.10712 0.00000 0.00009 -0.00011 -0.00001 2.10710 A7 2.10852 0.00000 0.00013 -0.00012 0.00001 2.10853 A8 2.10144 0.00000 0.00000 -0.00001 -0.00002 2.10143 A9 2.07110 0.00000 -0.00012 0.00015 0.00003 2.07113 A10 2.10849 0.00000 0.00012 -0.00009 0.00003 2.10851 A11 2.10163 -0.00002 -0.00014 -0.00002 -0.00015 2.10148 A12 2.07096 0.00002 0.00001 0.00012 0.00013 2.07109 A13 1.89218 0.00002 0.00007 0.00018 0.00026 1.89243 A14 1.93503 -0.00002 -0.00016 0.00004 -0.00012 1.93491 A15 1.95306 0.00002 0.00003 0.00002 0.00005 1.95311 A16 1.84965 0.00000 -0.00003 -0.00010 -0.00014 1.84951 A17 1.91201 -0.00002 0.00008 -0.00022 -0.00013 1.91188 A18 1.91875 0.00001 -0.00001 0.00007 0.00007 1.91882 A19 1.95335 -0.00001 -0.00008 -0.00006 -0.00015 1.95320 A20 1.89231 -0.00001 -0.00003 0.00012 0.00010 1.89241 A21 1.93506 0.00000 0.00002 -0.00009 -0.00007 1.93499 A22 1.91137 0.00002 0.00004 0.00022 0.00027 1.91164 A23 1.91893 0.00000 0.00012 -0.00015 -0.00002 1.91891 A24 1.84964 -0.00001 -0.00008 -0.00003 -0.00011 1.84953 D1 0.24117 -0.00002 -0.00044 -0.00024 -0.00068 0.24049 D2 -2.92187 0.00002 0.00080 0.00002 0.00083 -2.92105 D3 -2.92116 -0.00001 -0.00032 0.00025 -0.00007 -2.92124 D4 0.19898 0.00003 0.00092 0.00052 0.00144 0.20042 D5 3.10416 0.00001 0.00004 0.00060 0.00064 3.10480 D6 0.03314 0.00001 0.00020 0.00044 0.00064 0.03379 D7 -0.01623 0.00000 -0.00008 0.00009 0.00002 -0.01622 D8 -3.08726 0.00001 0.00008 -0.00006 0.00002 -3.08724 D9 3.10421 0.00003 0.00082 0.00020 0.00102 3.10523 D10 0.03349 0.00002 0.00061 -0.00003 0.00058 0.03406 D11 -0.01546 -0.00001 -0.00046 -0.00007 -0.00052 -0.01598 D12 -3.08619 -0.00002 -0.00067 -0.00031 -0.00097 -3.08716 D13 -0.52476 0.00000 -0.00052 0.00011 -0.00041 -0.52518 D14 1.58531 0.00001 -0.00054 0.00043 -0.00011 1.58521 D15 -2.67429 0.00000 -0.00064 0.00041 -0.00023 -2.67452 D16 2.68619 -0.00001 -0.00073 -0.00012 -0.00084 2.68535 D17 -1.48692 0.00000 -0.00075 0.00021 -0.00054 -1.48746 D18 0.53667 -0.00001 -0.00085 0.00019 -0.00066 0.53601 D19 1.58627 -0.00001 0.00002 -0.00052 -0.00050 1.58577 D20 -2.67341 -0.00002 -0.00008 -0.00052 -0.00059 -2.67400 D21 -0.52434 -0.00001 -0.00017 -0.00038 -0.00054 -0.52488 D22 -1.48625 -0.00001 0.00018 -0.00067 -0.00050 -1.48675 D23 0.53726 -0.00001 0.00008 -0.00066 -0.00058 0.53668 D24 2.68632 -0.00001 -0.00001 -0.00052 -0.00053 2.68579 D25 0.73625 0.00001 0.00031 0.00009 0.00041 0.73665 D26 -1.36275 0.00001 0.00038 -0.00017 0.00020 -1.36254 D27 2.89487 0.00000 0.00037 -0.00018 0.00020 2.89506 D28 -1.36283 -0.00001 0.00013 0.00001 0.00014 -1.36269 D29 2.82136 -0.00001 0.00020 -0.00026 -0.00006 2.82130 D30 0.79579 -0.00002 0.00019 -0.00026 -0.00007 0.79572 D31 2.89450 0.00000 0.00013 0.00021 0.00035 2.89485 D32 0.79551 0.00000 0.00019 -0.00005 0.00014 0.79565 D33 -1.23007 0.00000 0.00019 -0.00006 0.00014 -1.22993 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000987 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.385935D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5123 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1037 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5468 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7267 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7144 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.5452 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7289 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.8095 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4039 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6651 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.8073 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.4147 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6575 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4139 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8692 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9022 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9772 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5503 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9362 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9185 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.4214 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.8706 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5135 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9465 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9766 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 13.818 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -167.411 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -167.3703 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 11.4007 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 177.8555 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.899 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.9302 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -176.8867 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 177.8583 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.9185 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.8858 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -176.8255 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -30.0668 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 90.8318 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -153.2254 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 153.9074 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -85.194 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 30.7488 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 90.8866 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -153.1751 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -30.0426 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.1559 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.7825 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.915 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 42.1838 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.0796 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8636 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -78.0843 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.6522 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.5954 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 165.8427 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.5793 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.4776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256820 0.704135 -0.150383 2 6 0 1.260671 -0.732925 0.145591 3 6 0 0.115801 -1.435573 0.150090 4 6 0 0.108745 1.401556 -0.150565 5 1 0 2.206078 1.196226 -0.350321 6 1 0 2.213001 -1.220767 0.341279 7 1 0 0.120683 -2.507607 0.335225 8 1 0 0.108086 2.473544 -0.335661 9 6 0 -1.198252 0.724776 0.197090 10 1 0 -1.362548 0.821453 1.284149 11 1 0 -2.041917 1.235138 -0.282184 12 6 0 -1.195369 -0.764619 -0.193100 13 1 0 -1.362740 -0.861375 -1.279710 14 1 0 -2.035174 -1.279048 0.288553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467228 0.000000 3 C 2.443473 1.343303 0.000000 4 C 1.343307 2.443492 2.853025 0.000000 5 H 1.087759 2.204846 3.397946 2.116806 0.000000 6 H 2.204827 1.087757 2.116824 3.397997 2.514004 7 H 3.441208 2.117790 1.087914 3.939251 4.305488 8 H 2.117718 3.441148 3.939190 1.087850 2.456283 9 C 2.479626 2.858995 2.529042 1.512328 3.480142 10 H 2.988767 3.254794 2.926734 2.135328 3.942972 11 H 3.343801 3.868250 3.460536 2.161103 4.248720 12 C 2.858723 2.479486 1.512325 2.528802 3.929310 13 H 3.253966 2.988355 2.135443 2.925934 4.223025 14 H 3.868191 3.343842 2.161102 3.460470 4.952106 6 7 8 9 10 6 H 0.000000 7 H 2.456377 0.000000 8 H 4.305445 5.026144 0.000000 9 C 3.929705 3.493848 2.246894 0.000000 10 H 4.224242 3.766042 2.741523 1.103647 0.000000 11 H 4.952223 4.366484 2.481738 1.096332 1.756723 12 C 3.480032 2.247027 3.493569 1.539661 2.173899 13 H 3.942422 2.742014 3.765135 2.173447 3.066803 14 H 4.248901 2.481784 4.366366 2.173503 2.419864 11 12 13 14 11 H 0.000000 12 C 2.173387 0.000000 13 H 2.419030 1.103674 0.000000 14 H 2.578162 1.096311 1.756721 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257253 0.731194 -0.104282 2 6 0 1.263140 -0.721114 0.104340 3 6 0 0.119488 -1.424630 0.064468 4 6 0 0.107968 1.425466 -0.064248 5 1 0 2.205965 1.236024 -0.272539 6 1 0 2.216009 -1.218324 0.271788 7 1 0 0.125944 -2.505881 0.184507 8 1 0 0.105734 2.506676 -0.184243 9 6 0 -1.198394 0.726774 0.239702 10 1 0 -1.364562 0.757328 1.330340 11 1 0 -2.042193 1.263774 -0.209272 12 6 0 -1.192308 -0.736320 -0.239750 13 1 0 -1.357805 -0.767524 -1.330499 14 1 0 -2.031970 -1.280287 0.208541 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547082 5.0409202 2.6738114 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48283 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36470 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29946 -0.20554 Alpha virt. eigenvalues -- -0.01709 0.08744 0.09761 0.13983 0.14118 Alpha virt. eigenvalues -- 0.15342 0.16857 0.17389 0.19452 0.21213 Alpha virt. eigenvalues -- 0.23452 0.25636 0.26984 0.34214 0.40893 Alpha virt. eigenvalues -- 0.48246 0.48783 0.53097 0.55216 0.58235 Alpha virt. eigenvalues -- 0.58616 0.60163 0.60873 0.63740 0.64305 Alpha virt. eigenvalues -- 0.64837 0.66199 0.72452 0.73459 0.76571 Alpha virt. eigenvalues -- 0.83397 0.85025 0.85171 0.86529 0.87669 Alpha virt. eigenvalues -- 0.90952 0.91249 0.94336 0.95277 0.96500 Alpha virt. eigenvalues -- 1.06336 1.06655 1.08619 1.16681 1.25068 Alpha virt. eigenvalues -- 1.34532 1.38582 1.41067 1.50908 1.51741 Alpha virt. eigenvalues -- 1.57916 1.59824 1.70370 1.72750 1.85286 Alpha virt. eigenvalues -- 1.86116 1.90203 1.93359 1.94365 2.00719 Alpha virt. eigenvalues -- 2.03645 2.05491 2.18137 2.18779 2.22653 Alpha virt. eigenvalues -- 2.23831 2.32807 2.38333 2.38947 2.52020 Alpha virt. eigenvalues -- 2.53022 2.55994 2.60918 2.67927 2.69190 Alpha virt. eigenvalues -- 2.74443 2.94600 3.17495 4.09918 4.16097 Alpha virt. eigenvalues -- 4.17206 4.37325 4.38661 4.60248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00113 -0.00183 0.05591 0.14199 0.69416 2 2S -0.00011 -0.00020 0.00249 0.00653 0.03450 3 2PX 0.00011 0.00001 0.00009 0.00031 -0.00009 4 2PY 0.00001 0.00005 0.00006 -0.00018 0.00007 5 2PZ 0.00000 0.00005 -0.00002 -0.00001 0.00000 6 3S 0.00036 0.00227 0.00092 0.00381 -0.00827 7 3PX -0.00015 -0.00101 -0.00056 -0.00255 0.00132 8 3PY 0.00034 -0.00139 0.00010 0.00041 -0.00073 9 3PZ -0.00002 0.00014 0.00012 0.00026 -0.00015 10 4XX 0.00000 -0.00005 -0.00059 -0.00157 -0.00653 11 4YY 0.00001 0.00000 -0.00064 -0.00160 -0.00681 12 4ZZ -0.00011 -0.00005 -0.00062 -0.00151 -0.00678 13 4XY -0.00004 0.00000 0.00006 0.00003 -0.00006 14 4XZ -0.00001 0.00003 0.00001 -0.00001 -0.00004 15 4YZ -0.00001 0.00002 0.00000 0.00001 0.00003 16 2 C 1S 0.00111 0.00184 0.14700 -0.03936 0.69109 17 2S -0.00011 0.00019 0.00671 -0.00187 0.03434 18 2PX 0.00011 -0.00001 0.00030 -0.00011 -0.00009 19 2PY -0.00001 0.00005 0.00012 -0.00016 -0.00008 20 2PZ 0.00000 0.00005 0.00002 0.00001 0.00000 21 3S 0.00039 -0.00227 0.00362 -0.00153 -0.00819 22 3PX -0.00016 0.00101 -0.00238 0.00107 0.00129 23 3PY -0.00033 -0.00138 -0.00041 0.00018 0.00075 24 3PZ 0.00002 0.00014 -0.00028 0.00006 0.00014 25 4XX 0.00000 0.00005 -0.00161 0.00046 -0.00650 26 4YY 0.00001 0.00000 -0.00166 0.00043 -0.00678 27 4ZZ -0.00011 0.00004 -0.00158 0.00040 -0.00675 28 4XY 0.00004 0.00000 -0.00006 -0.00003 0.00006 29 4XZ 0.00001 0.00003 0.00001 -0.00001 0.00004 30 4YZ -0.00001 -0.00002 0.00001 0.00000 0.00003 31 3 C 1S 0.02255 0.02492 0.93069 -0.30831 -0.11365 32 2S 0.00083 0.00113 0.04630 -0.01534 -0.00612 33 2PX 0.00013 0.00007 -0.00011 0.00006 -0.00020 34 2PY -0.00013 0.00001 0.00015 -0.00004 -0.00021 35 2PZ 0.00001 0.00003 -0.00004 0.00003 0.00002 36 3S 0.00310 0.00426 -0.01420 0.00486 0.00521 37 3PX -0.00192 -0.00163 0.00001 -0.00002 0.00116 38 3PY 0.00129 0.00171 -0.00241 0.00061 0.00153 39 3PZ -0.00035 -0.00042 0.00045 -0.00005 -0.00013 40 4XX -0.00050 -0.00047 -0.00861 0.00290 0.00087 41 4YY -0.00029 -0.00034 -0.00868 0.00288 0.00094 42 4ZZ -0.00040 -0.00031 -0.00893 0.00295 0.00096 43 4XY 0.00007 0.00012 0.00013 -0.00003 -0.00001 44 4XZ -0.00003 -0.00006 0.00002 -0.00003 -0.00002 45 4YZ 0.00005 -0.00004 -0.00001 0.00001 -0.00001 46 4 C 1S 0.02279 -0.02458 0.30583 0.93144 -0.11444 47 2S 0.00084 -0.00112 0.01521 0.04634 -0.00616 48 2PX 0.00013 -0.00006 -0.00002 -0.00013 -0.00021 49 2PY 0.00013 0.00001 -0.00005 -0.00014 0.00020 50 2PZ -0.00001 0.00003 0.00000 0.00005 -0.00002 51 3S 0.00315 -0.00422 -0.00454 -0.01430 0.00526 52 3PX -0.00193 0.00159 -0.00002 0.00000 0.00118 53 3PY -0.00132 0.00170 0.00094 0.00229 -0.00154 54 3PZ 0.00036 -0.00041 -0.00023 -0.00039 0.00013 55 4XX -0.00050 0.00046 -0.00279 -0.00865 0.00087 56 4YY -0.00030 0.00034 -0.00285 -0.00869 0.00094 57 4ZZ -0.00041 0.00030 -0.00294 -0.00893 0.00097 58 4XY -0.00007 0.00012 -0.00006 -0.00012 0.00001 59 4XZ 0.00003 -0.00006 0.00001 -0.00003 0.00002 60 4YZ 0.00005 0.00004 0.00000 -0.00002 -0.00001 61 5 H 1S -0.00004 0.00007 -0.00005 -0.00005 -0.00032 62 2S 0.00013 0.00033 0.00027 0.00060 0.00116 63 6 H 1S -0.00004 -0.00007 -0.00007 -0.00001 -0.00031 64 2S 0.00013 -0.00033 0.00064 -0.00014 0.00116 65 7 H 1S -0.00007 -0.00005 -0.00040 0.00011 0.00003 66 2S 0.00037 0.00020 0.00134 -0.00055 0.00008 67 8 H 1S -0.00007 0.00005 -0.00015 -0.00039 0.00003 68 2S 0.00037 -0.00020 0.00036 0.00141 0.00009 69 9 C 1S 0.70591 -0.69764 -0.00911 -0.03242 0.00257 70 2S 0.03552 -0.03551 -0.00066 -0.00172 0.00008 71 2PX 0.00008 -0.00004 -0.00013 -0.00017 -0.00006 72 2PY 0.00001 0.00005 0.00011 -0.00009 -0.00001 73 2PZ 0.00004 0.00003 -0.00005 0.00011 -0.00002 74 3S -0.01101 0.01830 0.00114 0.00396 -0.00068 75 3PX -0.00104 0.00116 0.00094 0.00177 -0.00022 76 3PY -0.00111 -0.00208 -0.00022 0.00052 -0.00004 77 3PZ -0.00020 -0.00102 0.00042 -0.00052 0.00015 78 4XX -0.00646 0.00618 -0.00002 0.00000 0.00004 79 4YY -0.00665 0.00604 0.00000 0.00006 0.00001 80 4ZZ -0.00638 0.00612 0.00002 0.00024 -0.00004 81 4XY -0.00006 0.00002 -0.00008 -0.00015 0.00004 82 4XZ 0.00003 -0.00006 0.00004 0.00006 -0.00003 83 4YZ -0.00011 -0.00003 0.00004 0.00004 -0.00002 84 10 H 1S -0.00006 -0.00022 -0.00018 -0.00018 0.00000 85 2S 0.00212 -0.00194 -0.00005 0.00042 -0.00006 86 11 H 1S -0.00008 -0.00015 0.00004 -0.00008 0.00002 87 2S 0.00176 -0.00208 0.00050 -0.00002 0.00012 88 12 C 1S 0.69754 0.70602 -0.03156 0.01199 0.00256 89 2S 0.03509 0.03593 -0.00178 0.00050 0.00008 90 2PX 0.00008 0.00004 -0.00021 0.00000 -0.00006 91 2PY -0.00001 0.00005 0.00001 -0.00014 0.00001 92 2PZ -0.00004 0.00003 -0.00005 0.00010 0.00002 93 3S -0.01080 -0.01843 0.00386 -0.00144 -0.00066 94 3PX -0.00103 -0.00116 0.00199 -0.00030 -0.00021 95 3PY 0.00112 -0.00207 -0.00027 0.00048 0.00004 96 3PZ 0.00021 -0.00101 0.00017 -0.00064 -0.00015 97 4XX -0.00639 -0.00626 -0.00001 -0.00002 0.00004 98 4YY -0.00657 -0.00611 0.00005 -0.00003 0.00001 99 4ZZ -0.00631 -0.00620 0.00021 -0.00013 -0.00004 100 4XY 0.00006 0.00002 0.00017 -0.00003 -0.00003 101 4XZ -0.00003 -0.00006 -0.00007 0.00001 0.00003 102 4YZ -0.00012 0.00003 0.00006 0.00001 -0.00002 103 13 H 1S -0.00007 0.00022 -0.00025 -0.00004 0.00000 104 2S 0.00210 0.00197 0.00031 -0.00029 -0.00006 105 14 H 1S -0.00008 0.00015 -0.00004 0.00008 0.00002 106 2S 0.00173 0.00210 0.00028 0.00042 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69319 -0.09472 0.10501 -0.07441 -0.07803 2 2S -0.03497 0.18079 -0.20515 0.14791 0.15888 3 2PX 0.00018 -0.05341 -0.00181 -0.06374 -0.01027 4 2PY 0.00030 -0.02035 0.03858 0.08489 0.09615 5 2PZ -0.00005 0.00801 -0.00641 -0.00072 -0.01612 6 3S 0.01716 0.11809 -0.15045 0.09427 0.11542 7 3PX -0.00369 -0.00461 -0.00855 0.01141 0.02700 8 3PY -0.00302 -0.00394 0.00735 0.02160 0.03028 9 3PZ 0.00070 0.00060 -0.00040 -0.00230 -0.00819 10 4XX 0.00622 0.00269 0.00140 0.00648 0.00334 11 4YY 0.00605 0.00293 -0.00527 -0.00705 -0.00683 12 4ZZ 0.00650 -0.01015 0.01023 -0.00666 -0.00636 13 4XY 0.00015 -0.00048 -0.00097 -0.00499 0.00052 14 4XZ -0.00001 -0.00140 0.00127 -0.00133 -0.00073 15 4YZ 0.00008 -0.00182 0.00268 0.00030 0.00010 16 2 C 1S 0.69634 -0.09472 0.10673 0.07190 0.07804 17 2S 0.03513 0.18078 -0.20858 -0.14301 -0.15889 18 2PX -0.00018 -0.05358 -0.00001 0.06308 0.00947 19 2PY 0.00030 0.01992 -0.03657 0.08629 0.09623 20 2PZ -0.00005 -0.00801 0.00641 -0.00087 -0.01610 21 3S -0.01719 0.11811 -0.15264 -0.09068 -0.11543 22 3PX 0.00372 -0.00465 -0.00876 -0.01138 -0.02725 23 3PY -0.00298 0.00391 -0.00691 0.02168 0.03006 24 3PZ 0.00070 -0.00061 0.00035 -0.00230 -0.00817 25 4XX -0.00625 0.00269 0.00123 -0.00644 -0.00335 26 4YY -0.00608 0.00294 -0.00509 0.00710 0.00683 27 4ZZ -0.00653 -0.01015 0.01039 0.00642 0.00636 28 4XY 0.00015 0.00048 0.00092 -0.00514 0.00043 29 4XZ -0.00001 0.00141 -0.00132 -0.00129 -0.00072 30 4YZ -0.00008 -0.00180 0.00266 -0.00037 -0.00011 31 3 C 1S -0.10194 -0.09271 0.01670 0.12660 0.01449 32 2S -0.00551 0.17663 -0.03287 -0.24651 -0.02808 33 2PX -0.00014 0.01098 -0.10997 -0.02070 -0.16965 34 2PY -0.00014 0.05466 -0.01132 -0.02035 -0.00640 35 2PZ -0.00001 -0.00630 -0.01054 0.00592 -0.03165 36 3S 0.00800 0.11312 -0.02614 -0.19751 -0.04085 37 3PX 0.00094 -0.00121 -0.01981 0.00026 -0.04190 38 3PY 0.00296 0.00354 -0.00234 0.00035 -0.00763 39 3PZ -0.00020 -0.00043 -0.00184 0.00088 -0.00808 40 4XX 0.00066 0.00302 0.00198 -0.00256 0.00219 41 4YY 0.00076 0.00222 -0.00027 -0.00093 -0.00030 42 4ZZ 0.00087 -0.00972 0.00205 0.01190 0.00209 43 4XY -0.00005 0.00076 -0.00968 -0.00120 -0.00815 44 4XZ -0.00003 0.00183 0.00152 -0.00235 0.00232 45 4YZ 0.00001 -0.00155 -0.00074 0.00204 -0.00181 46 4 C 1S 0.10170 -0.09272 0.01370 -0.12696 -0.01448 47 2S 0.00549 0.17663 -0.02702 0.24722 0.02806 48 2PX 0.00015 0.01142 -0.10956 0.02346 0.16970 49 2PY -0.00014 -0.05456 0.00995 -0.02040 -0.00506 50 2PZ -0.00001 0.00628 0.01068 0.00565 -0.03165 51 3S -0.00798 0.11314 -0.02146 0.19808 0.04083 52 3PX -0.00096 -0.00118 -0.01982 0.00021 0.04196 53 3PY 0.00295 -0.00357 0.00219 0.00030 -0.00730 54 3PZ -0.00020 0.00043 0.00186 0.00084 -0.00808 55 4XX -0.00065 0.00303 0.00191 0.00253 -0.00208 56 4YY -0.00076 0.00221 -0.00011 0.00091 0.00019 57 4ZZ -0.00087 -0.00972 0.00176 -0.01195 -0.00209 58 4XY -0.00005 -0.00075 0.00967 -0.00142 -0.00817 59 4XZ -0.00003 -0.00182 -0.00157 -0.00230 0.00230 60 4YZ -0.00001 -0.00157 -0.00080 -0.00204 0.00183 61 5 H 1S 0.00029 0.03726 -0.06277 0.04249 0.07657 62 2S -0.00046 0.00411 -0.01424 0.00220 0.02253 63 6 H 1S -0.00030 0.03726 -0.06375 -0.04099 -0.07658 64 2S 0.00046 0.00411 -0.01429 -0.00186 -0.02253 65 7 H 1S 0.00006 0.03672 -0.00740 -0.07577 -0.00979 66 2S 0.00021 0.00377 -0.00171 -0.01734 -0.00453 67 8 H 1S -0.00006 0.03673 -0.00561 0.07594 0.00977 68 2S -0.00021 0.00378 -0.00130 0.01738 0.00452 69 9 C 1S -0.00186 -0.08894 -0.11171 -0.06139 0.10245 70 2S -0.00027 0.16566 0.21651 0.11849 -0.20646 71 2PX 0.00004 0.03700 -0.02423 0.04254 0.01950 72 2PY 0.00000 -0.01972 -0.03979 0.06459 -0.09797 73 2PZ 0.00001 -0.01381 -0.01052 -0.00019 -0.04012 74 3S 0.00313 0.13093 0.18489 0.10269 -0.20505 75 3PX 0.00096 0.00844 -0.01133 0.00698 0.00990 76 3PY -0.00038 -0.00470 -0.00555 0.01390 -0.03513 77 3PZ -0.00051 0.00131 -0.00139 0.00219 -0.01681 78 4XX -0.00009 0.00171 -0.00502 0.00603 -0.00013 79 4YY -0.00005 0.00109 0.00316 -0.00635 0.01021 80 4ZZ -0.00003 -0.00287 0.00018 -0.00083 -0.00340 81 4XY 0.00000 0.00029 -0.00218 0.00394 0.00307 82 4XZ -0.00002 -0.00126 0.00143 -0.00135 -0.00166 83 4YZ 0.00004 0.00108 0.00192 -0.00307 0.00531 84 10 H 1S -0.00009 0.04332 0.06761 0.03669 -0.09616 85 2S 0.00010 0.00153 0.01510 0.00549 -0.03501 86 11 H 1S -0.00007 0.04002 0.07282 0.03906 -0.09785 87 2S -0.00016 0.00579 0.01541 0.00873 -0.03809 88 12 C 1S 0.00186 -0.08894 -0.11021 0.06403 -0.10246 89 2S 0.00027 0.16567 0.21363 -0.12360 0.20647 90 2PX -0.00004 0.03684 -0.02558 -0.04247 -0.01871 91 2PY 0.00000 0.02002 0.04112 0.06330 -0.09808 92 2PZ 0.00001 0.01380 0.01048 -0.00044 -0.04012 93 3S -0.00313 0.13096 0.18238 -0.10705 0.20506 94 3PX -0.00096 0.00841 -0.01156 -0.00682 -0.00961 95 3PY -0.00039 0.00479 0.00580 0.01371 -0.03519 96 3PZ -0.00051 -0.00132 0.00142 0.00216 -0.01681 97 4XX 0.00009 0.00171 -0.00519 -0.00596 0.00009 98 4YY 0.00005 0.00109 0.00334 0.00633 -0.01017 99 4ZZ 0.00003 -0.00287 0.00020 0.00082 0.00339 100 4XY 0.00000 -0.00029 0.00219 0.00377 0.00317 101 4XZ -0.00002 0.00125 -0.00147 -0.00134 -0.00161 102 4YZ -0.00004 0.00109 0.00197 0.00301 -0.00533 103 13 H 1S 0.00009 0.04333 0.06673 -0.03828 0.09613 104 2S -0.00010 0.00152 0.01496 -0.00584 0.03499 105 14 H 1S 0.00007 0.04002 0.07187 -0.04078 0.09787 106 2S 0.00016 0.00579 0.01520 -0.00910 0.03810 11 12 13 14 15 O O O O O Eigenvalues -- -0.58239 -0.50040 -0.48283 -0.43745 -0.41428 1 1 C 1S 0.05787 -0.00561 -0.06298 0.02965 -0.00781 2 2S -0.11981 0.01183 0.13236 -0.05837 0.01362 3 2PX -0.13517 0.19443 0.08061 -0.10947 -0.15951 4 2PY 0.14321 0.11074 0.06850 -0.02161 0.22180 5 2PZ -0.00803 -0.02666 -0.00179 0.07396 -0.02801 6 3S -0.09810 0.01759 0.11925 -0.09695 0.01678 7 3PX -0.05095 0.06858 0.05129 -0.02018 -0.06079 8 3PY 0.03536 0.03528 0.02487 -0.00025 0.08034 9 3PZ -0.00031 -0.00776 0.00009 0.03209 -0.01104 10 4XX 0.00367 0.00227 0.00438 -0.00385 0.00126 11 4YY -0.00412 0.00213 -0.00877 0.00334 -0.00365 12 4ZZ 0.00435 0.00015 -0.00409 0.00326 -0.00103 13 4XY -0.00688 -0.00125 0.00962 -0.01041 -0.00194 14 4XZ 0.00087 -0.00035 -0.00405 -0.00108 0.00079 15 4YZ 0.00283 -0.00093 -0.00020 -0.00044 0.00072 16 2 C 1S 0.05788 -0.00559 0.06298 -0.02965 -0.00778 17 2S -0.11982 0.01179 -0.13234 0.05839 0.01354 18 2PX -0.13402 0.19530 -0.08120 0.10982 -0.15685 19 2PY -0.14429 -0.10915 0.06796 -0.02042 -0.22311 20 2PZ 0.00809 0.02656 -0.00175 0.07384 0.02832 21 3S -0.09810 0.01754 -0.11924 0.09697 0.01675 22 3PX -0.05067 0.06885 -0.05151 0.02026 -0.06001 23 3PY -0.03575 -0.03473 0.02449 0.00001 -0.08097 24 3PZ 0.00033 0.00773 0.00012 0.03206 0.01118 25 4XX 0.00357 0.00225 -0.00452 0.00399 0.00122 26 4YY -0.00403 0.00215 0.00890 -0.00348 -0.00358 27 4ZZ 0.00435 0.00015 0.00410 -0.00327 -0.00104 28 4XY 0.00695 0.00126 0.00949 -0.01034 0.00194 29 4XZ -0.00089 0.00035 -0.00404 -0.00109 -0.00080 30 4YZ 0.00282 -0.00092 0.00016 0.00044 0.00071 31 3 C 1S -0.10330 -0.00588 -0.05686 0.03449 0.00306 32 2S 0.21140 0.01188 0.11854 -0.07085 -0.00609 33 2PX 0.00158 0.00283 -0.08317 -0.03765 0.27010 34 2PY -0.07476 -0.20787 -0.10858 0.03173 0.04667 35 2PZ 0.00626 0.02117 0.04340 0.07494 0.05654 36 3S 0.17231 0.02913 0.11523 -0.10346 -0.03008 37 3PX -0.00813 0.00616 -0.03535 -0.01078 0.08434 38 3PY -0.04486 -0.06812 -0.04829 0.00747 0.00290 39 3PZ 0.00376 0.00617 0.01984 0.03944 0.02428 40 4XX -0.00762 0.00300 -0.01059 0.00991 0.00250 41 4YY 0.00451 0.00144 0.00978 -0.00517 -0.00412 42 4ZZ -0.00833 0.00009 -0.00560 0.00069 -0.00051 43 4XY -0.00059 -0.00132 -0.00236 -0.00100 0.00539 44 4XZ 0.00060 0.00044 -0.00314 -0.00208 -0.00207 45 4YZ -0.00166 -0.00064 0.00039 0.00509 0.00233 46 4 C 1S -0.10329 -0.00585 0.05686 -0.03449 0.00295 47 2S 0.21139 0.01183 -0.11855 0.07083 -0.00586 48 2PX 0.00100 0.00120 0.08398 0.03709 0.27062 49 2PY 0.07479 0.20787 -0.10799 0.03205 -0.04565 50 2PZ -0.00625 -0.02118 0.04341 0.07507 -0.05631 51 3S 0.17231 0.02906 -0.11524 0.10350 -0.02972 52 3PX -0.00850 0.00563 0.03572 0.01061 0.08447 53 3PY 0.04479 0.06817 -0.04804 0.00752 -0.00259 54 3PZ -0.00376 -0.00618 0.01985 0.03950 -0.02419 55 4XX -0.00763 0.00298 0.01063 -0.00989 0.00259 56 4YY 0.00452 0.00145 -0.00981 0.00515 -0.00423 57 4ZZ -0.00833 0.00009 0.00560 -0.00069 -0.00051 58 4XY 0.00048 0.00133 -0.00217 -0.00113 -0.00533 59 4XZ -0.00059 -0.00043 -0.00314 -0.00205 0.00205 60 4YZ -0.00167 -0.00065 -0.00041 -0.00511 0.00234 61 5 H 1S -0.07127 0.12190 0.11830 -0.10253 -0.01328 62 2S -0.02983 0.08108 0.06760 -0.08198 -0.01293 63 6 H 1S -0.07128 0.12187 -0.11834 0.10251 -0.01281 64 2S -0.02984 0.08106 -0.06763 0.08197 -0.01249 65 7 H 1S 0.11927 0.11370 0.11889 -0.05194 -0.03082 66 2S 0.04877 0.07582 0.07303 -0.03468 -0.03149 67 8 H 1S 0.11929 0.11368 -0.11895 0.05194 -0.03144 68 2S 0.04878 0.07580 -0.07306 0.03470 -0.03207 69 9 C 1S 0.03848 -0.00454 -0.04039 0.02259 -0.00008 70 2S -0.07885 0.00988 0.08104 -0.04703 -0.00177 71 2PX 0.09826 -0.13723 -0.06879 0.10893 -0.17981 72 2PY 0.08263 0.07690 -0.02261 -0.09264 -0.15865 73 2PZ -0.00491 0.00948 0.17153 0.22209 -0.03421 74 3S -0.07253 0.01269 0.10693 -0.06384 -0.00596 75 3PX 0.03942 -0.05893 -0.02991 0.04185 -0.07462 76 3PY 0.02291 0.03665 -0.01173 -0.04850 -0.07830 77 3PZ -0.00135 -0.00407 0.07108 0.09966 -0.00932 78 4XX 0.00659 -0.00195 -0.00413 -0.00485 -0.00045 79 4YY -0.00086 0.00249 -0.00684 0.00319 0.00090 80 4ZZ -0.00283 0.00351 0.00796 0.00463 0.00033 81 4XY 0.00596 0.00148 -0.00701 0.01081 -0.00415 82 4XZ -0.00339 0.00445 0.00032 -0.00539 0.00359 83 4YZ -0.00282 -0.00316 -0.00237 0.00068 0.00231 84 10 H 1S -0.03822 0.02192 0.13414 0.09724 -0.00638 85 2S -0.01748 0.02009 0.08376 0.07895 -0.00597 86 11 H 1S -0.04567 0.07800 0.02111 -0.15472 0.04753 87 2S -0.01785 0.04715 0.00635 -0.11449 0.04268 88 12 C 1S 0.03847 -0.00454 0.04037 -0.02261 -0.00004 89 2S -0.07883 0.00989 -0.08099 0.04708 -0.00184 90 2PX 0.09893 -0.13660 0.06894 -0.10810 -0.18158 91 2PY -0.08186 -0.07804 -0.02215 -0.09379 0.15713 92 2PZ 0.00499 -0.00948 0.17153 0.22195 0.03416 93 3S -0.07250 0.01263 -0.10689 0.06388 -0.00615 94 3PX 0.03961 -0.05866 0.02998 -0.04145 -0.07545 95 3PY -0.02260 -0.03715 -0.01152 -0.04896 0.07759 96 3PZ 0.00138 0.00407 0.07107 0.09959 0.00927 97 4XX 0.00667 -0.00192 0.00422 0.00471 -0.00053 98 4YY -0.00095 0.00247 0.00674 -0.00304 0.00098 99 4ZZ -0.00283 0.00350 -0.00796 -0.00464 0.00033 100 4XY -0.00588 -0.00152 -0.00703 0.01089 0.00415 101 4XZ 0.00341 -0.00443 0.00031 -0.00537 -0.00361 102 4YZ -0.00279 -0.00319 0.00238 -0.00071 0.00227 103 13 H 1S -0.03825 0.02186 -0.13412 -0.09722 -0.00634 104 2S -0.01749 0.02007 -0.08376 -0.07896 -0.00594 105 14 H 1S -0.04565 0.07803 -0.02112 0.15469 0.04773 106 2S -0.01783 0.04715 -0.00636 0.11446 0.04285 16 17 18 19 20 O O O O O Eigenvalues -- -0.40956 -0.38582 -0.36470 -0.32812 -0.31320 1 1 C 1S 0.01579 0.02134 0.00263 0.00092 0.00473 2 2S -0.03600 -0.04901 -0.00438 -0.01145 -0.01445 3 2PX 0.19675 0.14852 0.03258 0.20345 0.00706 4 2PY 0.00758 0.20100 -0.07930 -0.02717 0.21579 5 2PZ -0.03307 -0.04074 -0.03282 -0.00383 -0.03691 6 3S -0.03454 -0.08747 0.00039 0.07627 -0.01268 7 3PX 0.02579 0.05529 0.00842 0.02340 -0.01170 8 3PY 0.03589 0.05249 -0.02859 -0.04422 0.08047 9 3PZ -0.01486 -0.01266 -0.01444 0.00965 -0.01112 10 4XX -0.00299 0.01272 -0.00038 0.00955 0.01355 11 4YY 0.00999 -0.00707 0.00132 -0.00254 -0.01137 12 4ZZ 0.00038 0.00087 -0.00031 -0.00095 -0.00038 13 4XY 0.00999 0.00332 0.00007 0.01587 0.00482 14 4XZ -0.00112 -0.00142 0.00333 -0.00515 -0.00182 15 4YZ -0.00066 0.00041 -0.00358 -0.00048 0.00082 16 2 C 1S -0.01583 0.02133 0.00261 -0.00094 0.00472 17 2S 0.03608 -0.04899 -0.00434 0.01149 -0.01443 18 2PX -0.19750 0.15003 0.03184 -0.20329 0.00876 19 2PY 0.00518 -0.19982 0.07956 -0.02853 -0.21592 20 2PZ -0.03290 0.04055 0.03291 -0.00373 0.03594 21 3S 0.03465 -0.08746 0.00043 -0.07621 -0.01267 22 3PX -0.02634 0.05569 0.00818 -0.02305 -0.01105 23 3PY 0.03537 -0.05204 0.02865 -0.04431 -0.08072 24 3PZ -0.01481 0.01258 0.01451 0.00967 0.01054 25 4XX 0.00285 0.01277 -0.00038 -0.00979 0.01360 26 4YY -0.00986 -0.00712 0.00131 0.00278 -0.01143 27 4ZZ -0.00038 0.00087 -0.00031 0.00095 -0.00037 28 4XY 0.01012 -0.00312 -0.00008 0.01577 -0.00458 29 4XZ -0.00112 0.00141 -0.00330 -0.00515 0.00182 30 4YZ 0.00065 0.00042 -0.00360 0.00043 0.00082 31 3 C 1S -0.01989 0.00100 -0.00536 0.00439 -0.01082 32 2S 0.04479 -0.00047 0.01269 -0.01473 0.03123 33 2PX 0.02427 -0.03501 -0.07971 0.26358 -0.04890 34 2PY 0.30398 0.02505 -0.02311 -0.04471 0.20500 35 2PZ -0.02409 -0.00364 0.10846 0.06832 -0.02033 36 3S 0.07643 -0.00032 0.01667 0.02453 0.00414 37 3PX 0.01929 0.02951 -0.04098 0.10338 -0.02277 38 3PY 0.09967 0.00225 -0.00341 0.01788 0.05293 39 3PZ -0.00531 0.00456 0.06113 0.03172 0.00121 40 4XX 0.00464 0.00124 -0.00109 -0.00278 0.01542 41 4YY -0.01220 -0.00241 0.00665 0.00364 -0.02109 42 4ZZ -0.00110 0.00052 -0.00434 -0.00091 -0.00017 43 4XY 0.00263 -0.01200 -0.00306 0.01019 -0.00072 44 4XZ -0.00080 0.00166 -0.00510 -0.00233 0.00173 45 4YZ 0.00177 -0.00020 0.00210 0.00178 0.00258 46 4 C 1S 0.01991 0.00101 -0.00535 -0.00438 -0.01086 47 2S -0.04484 -0.00049 0.01267 0.01469 0.03132 48 2PX -0.02563 -0.03488 -0.07994 -0.26314 -0.04765 49 2PY 0.30356 -0.02522 0.02261 -0.04660 -0.20562 50 2PZ -0.02426 0.00363 -0.10836 0.06827 0.01978 51 3S -0.07659 -0.00035 0.01661 -0.02453 0.00441 52 3PX -0.01976 0.02950 -0.04100 -0.10351 -0.02253 53 3PY 0.09948 -0.00197 0.00314 0.01710 -0.05326 54 3PZ -0.00538 -0.00456 -0.06109 0.03170 -0.00156 55 4XX -0.00466 0.00107 -0.00114 0.00262 0.01540 56 4YY 0.01222 -0.00224 0.00670 -0.00348 -0.02108 57 4ZZ 0.00110 0.00052 -0.00434 0.00091 -0.00017 58 4XY 0.00245 0.01204 0.00299 0.01024 0.00107 59 4XZ -0.00078 -0.00167 0.00509 -0.00231 -0.00178 60 4YZ -0.00177 -0.00021 0.00214 -0.00180 0.00258 61 5 H 1S 0.09598 0.12898 -0.00508 0.13257 0.08620 62 2S 0.09635 0.13124 -0.00151 0.16067 0.10269 63 6 H 1S -0.09608 0.12891 -0.00513 -0.13270 0.08611 64 2S -0.09645 0.13117 -0.00158 -0.16082 0.10258 65 7 H 1S -0.17082 -0.01998 0.03473 0.03397 -0.15510 66 2S -0.16018 -0.02419 0.03556 0.04784 -0.18121 67 8 H 1S 0.17065 -0.01992 0.03480 -0.03381 -0.15517 68 2S 0.16002 -0.02412 0.03563 -0.04766 -0.18129 69 9 C 1S 0.01166 -0.02215 -0.00568 -0.00690 0.00090 70 2S -0.02358 0.04772 0.01618 0.01719 -0.00536 71 2PX -0.09828 0.19208 -0.00079 0.25735 0.04223 72 2PY -0.01486 -0.21328 -0.09315 0.02634 0.26953 73 2PZ 0.07907 -0.00536 -0.30471 -0.02336 -0.06757 74 3S -0.05442 0.09417 0.00755 0.05199 0.01683 75 3PX -0.04006 0.09534 -0.00277 0.13783 0.03406 76 3PY 0.01118 -0.07796 -0.04684 0.00969 0.13087 77 3PZ 0.04411 -0.01449 -0.14171 -0.01947 -0.02529 78 4XX -0.00837 -0.00869 0.00361 -0.00067 0.01360 79 4YY 0.00662 0.00364 0.01297 0.00059 -0.00514 80 4ZZ 0.00362 -0.00106 -0.02109 -0.00430 -0.00694 81 4XY -0.00334 0.00320 -0.00204 0.01836 -0.00376 82 4XZ 0.00098 -0.00645 0.00260 -0.00353 0.00181 83 4YZ -0.00202 0.00739 -0.00775 0.00196 -0.00880 84 10 H 1S 0.04613 -0.00249 -0.20317 -0.03623 -0.05438 85 2S 0.03843 -0.00472 -0.18837 -0.03265 -0.06311 86 11 H 1S 0.01080 -0.14278 0.06301 -0.12601 0.09830 87 2S 0.01376 -0.13799 0.05919 -0.12923 0.10645 88 12 C 1S -0.01166 -0.02216 -0.00567 0.00692 0.00093 89 2S 0.02357 0.04774 0.01617 -0.01722 -0.00544 90 2PX 0.09758 0.19031 -0.00166 -0.25763 0.04396 91 2PY -0.01366 0.21479 0.09306 0.02448 -0.26927 92 2PZ 0.07911 0.00562 0.30479 -0.02359 0.06770 93 3S 0.05439 0.09417 0.00748 -0.05207 0.01679 94 3PX 0.03961 0.09468 -0.00322 -0.13795 0.03502 95 3PY 0.01172 0.07870 0.04679 0.00869 -0.13059 96 3PZ 0.04409 0.01461 0.14177 -0.01960 0.02537 97 4XX 0.00841 -0.00865 0.00358 0.00041 0.01356 98 4YY -0.00667 0.00359 0.01300 -0.00033 -0.00507 99 4ZZ -0.00361 -0.00105 -0.02109 0.00430 -0.00697 100 4XY -0.00319 -0.00332 0.00196 0.01837 0.00397 101 4XZ 0.00095 0.00638 -0.00252 -0.00351 -0.00177 102 4YZ 0.00204 0.00744 -0.00775 -0.00197 -0.00880 103 13 H 1S -0.04608 -0.00252 -0.20318 0.03632 -0.05456 104 2S -0.03840 -0.00476 -0.18837 0.03274 -0.06322 105 14 H 1S -0.01056 -0.14272 0.06298 0.12594 0.09861 106 2S -0.01355 -0.13793 0.05916 0.12917 0.10684 21 22 23 24 25 O O V V V Eigenvalues -- -0.29946 -0.20554 -0.01709 0.08744 0.09761 1 1 C 1S -0.00213 -0.00075 -0.00354 -0.00466 0.03774 2 2S 0.00311 0.00090 0.01180 0.01824 -0.07342 3 2PX 0.04015 -0.01994 -0.03654 -0.04907 -0.11835 4 2PY 0.05076 -0.03617 -0.02882 -0.04744 -0.06432 5 2PZ 0.31376 -0.24040 -0.23379 -0.32347 -0.06532 6 3S 0.02716 0.01078 0.00022 -0.00099 -0.48950 7 3PX 0.00785 -0.02046 -0.00639 -0.07574 -0.26264 8 3PY 0.02879 -0.02611 -0.06774 -0.06537 -0.12456 9 3PZ 0.20415 -0.18688 -0.29373 -0.51034 -0.07387 10 4XX -0.00164 0.00227 -0.00326 -0.00361 0.00779 11 4YY -0.00123 -0.00365 0.00492 -0.00021 -0.00587 12 4ZZ 0.00255 0.00162 -0.00166 0.00520 0.00217 13 4XY 0.00174 0.00179 -0.00372 0.00346 0.01569 14 4XZ -0.00748 0.01014 -0.01716 -0.01002 -0.00597 15 4YZ -0.00583 -0.01570 0.01923 -0.01209 -0.00148 16 2 C 1S 0.00214 -0.00077 0.00357 -0.00471 0.03772 17 2S -0.00315 0.00095 -0.01186 0.01834 -0.07335 18 2PX -0.04031 -0.02006 0.03666 -0.04923 -0.11885 19 2PY 0.04967 0.03601 -0.02847 0.04697 0.06335 20 2PZ 0.31389 0.24043 -0.23386 0.32341 0.06549 21 3S -0.02723 0.01082 -0.00040 -0.00083 -0.48949 22 3PX -0.00797 -0.02049 0.00672 -0.07563 -0.26342 23 3PY 0.02844 0.02591 -0.06761 0.06438 0.12228 24 3PZ 0.20419 0.18690 -0.29382 0.51033 0.07428 25 4XX 0.00166 0.00230 0.00331 -0.00357 0.00800 26 4YY 0.00122 -0.00368 -0.00498 -0.00026 -0.00608 27 4ZZ -0.00256 0.00162 0.00166 0.00520 0.00217 28 4XY 0.00173 -0.00175 -0.00365 -0.00350 -0.01556 29 4XZ -0.00752 -0.01002 -0.01700 0.01011 0.00598 30 4YZ 0.00577 -0.01578 -0.01936 -0.01202 -0.00142 31 3 C 1S -0.00873 0.00286 -0.00075 0.00885 0.03804 32 2S 0.01559 -0.00779 -0.00227 0.00154 -0.08252 33 2PX -0.03579 -0.04214 -0.05947 0.01433 0.00191 34 2PY 0.04076 0.03061 0.03661 -0.03896 0.10815 35 2PZ 0.19710 0.31468 0.33851 -0.18934 -0.09021 36 3S 0.07322 -0.01629 0.01118 -0.14338 -0.42946 37 3PX -0.02643 -0.03081 -0.10166 0.09478 -0.02331 38 3PY 0.04314 0.01652 0.04347 -0.02728 0.30482 39 3PZ 0.12287 0.24988 0.41262 -0.30178 -0.13481 40 4XX -0.00327 -0.00286 0.00063 0.00103 -0.01254 41 4YY 0.00150 -0.00003 -0.00080 0.00618 0.01552 42 4ZZ 0.00047 0.00299 0.00009 -0.00044 0.00144 43 4XY -0.00083 0.00211 -0.00257 0.00214 0.00042 44 4XZ 0.01260 0.01181 -0.00911 0.02061 0.00179 45 4YZ 0.00618 0.00330 -0.00832 0.00867 0.00062 46 4 C 1S 0.00869 0.00286 0.00073 0.00883 0.03802 47 2S -0.01550 -0.00778 0.00229 0.00162 -0.08247 48 2PX 0.03527 -0.04181 0.05916 0.01407 0.00274 49 2PY 0.04044 -0.03093 0.03703 0.03901 -0.10816 50 2PZ 0.19722 -0.31468 0.33851 0.18945 0.09011 51 3S -0.07314 -0.01632 -0.01110 -0.14353 -0.42940 52 3PX 0.02606 -0.03066 0.10122 0.09466 -0.02094 53 3PY 0.04315 -0.01673 0.04427 0.02815 -0.30489 54 3PZ 0.12290 -0.24989 0.41262 0.30201 0.13453 55 4XX 0.00333 -0.00283 -0.00061 0.00105 -0.01255 56 4YY -0.00158 -0.00006 0.00077 0.00616 0.01551 57 4ZZ -0.00048 0.00299 -0.00008 -0.00044 0.00144 58 4XY -0.00077 -0.00214 -0.00259 -0.00219 -0.00068 59 4XZ 0.01264 -0.01183 -0.00917 -0.02068 -0.00179 60 4YZ -0.00607 0.00321 0.00825 0.00851 0.00059 61 5 H 1S 0.01244 0.00684 -0.01394 0.00946 0.06042 62 2S 0.01643 0.00878 -0.03549 0.02877 0.72530 63 6 H 1S -0.01214 0.00687 0.01402 0.00936 0.06037 64 2S -0.01605 0.00881 0.03575 0.02820 0.72497 65 7 H 1S -0.00312 -0.00134 0.00354 0.01589 0.04952 66 2S -0.00236 -0.00385 0.00401 0.04927 0.71631 67 8 H 1S 0.00263 -0.00133 -0.00353 0.01592 0.04951 68 2S 0.00180 -0.00384 -0.00399 0.04929 0.71621 69 9 C 1S 0.00535 0.00936 0.01112 -0.04728 0.04707 70 2S -0.01787 -0.02404 -0.01683 0.06338 -0.06248 71 2PX -0.04071 0.00426 0.00455 -0.04750 0.08718 72 2PY 0.03135 0.05075 0.04590 0.00859 -0.06293 73 2PZ -0.08005 0.09108 -0.00252 0.04835 0.00697 74 3S 0.00909 -0.04468 -0.11523 0.73022 -0.68306 75 3PX 0.02772 0.02276 0.06157 -0.13285 0.18138 76 3PY 0.00258 0.02456 0.10251 0.12864 -0.15982 77 3PZ -0.04463 0.04311 0.02973 0.26691 0.03114 78 4XX 0.00420 -0.00561 0.00631 0.00147 0.01209 79 4YY 0.00187 -0.00657 0.00605 0.00336 -0.00045 80 4ZZ -0.00661 0.01357 -0.01030 -0.01553 0.00043 81 4XY -0.00404 -0.00215 -0.00054 0.00327 -0.01105 82 4XZ 0.00965 -0.01106 0.01653 0.00934 0.00328 83 4YZ 0.00245 -0.00372 0.00742 0.01117 0.00124 84 10 H 1S -0.06486 0.09125 -0.06802 -0.06430 -0.01505 85 2S -0.05219 0.14998 -0.13964 -0.66840 0.22878 86 11 H 1S 0.06018 -0.03420 0.04613 0.00955 0.04811 87 2S 0.08757 -0.02736 0.13490 -0.31541 0.68133 88 12 C 1S -0.00535 0.00934 -0.01107 -0.04729 0.04706 89 2S 0.01786 -0.02400 0.01674 0.06340 -0.06244 90 2PX 0.04072 0.00474 -0.00496 -0.04734 0.08671 91 2PY 0.03087 -0.05068 0.04584 -0.00906 0.06356 92 2PZ -0.07994 -0.09106 -0.00251 -0.04849 -0.00689 93 3S -0.00899 -0.04460 0.11482 0.73034 -0.68310 94 3PX -0.02757 0.02300 -0.06241 -0.13172 0.18003 95 3PY 0.00193 -0.02437 0.10207 -0.12965 0.16099 96 3PZ -0.04459 -0.04308 0.02975 -0.26731 -0.03090 97 4XX -0.00412 -0.00564 -0.00630 0.00150 0.01194 98 4YY -0.00194 -0.00655 -0.00606 0.00332 -0.00029 99 4ZZ 0.00660 0.01357 0.01031 -0.01552 0.00043 100 4XY -0.00406 0.00216 -0.00054 -0.00330 0.01117 101 4XZ 0.00966 0.01107 0.01658 -0.00941 -0.00329 102 4YZ -0.00240 -0.00365 -0.00729 0.01110 0.00123 103 13 H 1S 0.06478 0.09124 0.06805 -0.06431 -0.01506 104 2S 0.05208 0.14999 0.13987 -0.66872 0.22871 105 14 H 1S -0.05994 -0.03417 -0.04608 0.00949 0.04809 106 2S -0.08732 -0.02734 -0.13464 -0.31550 0.68111 26 27 28 29 30 V V V V V Eigenvalues -- 0.13983 0.14118 0.15342 0.16857 0.17389 1 1 C 1S -0.01133 0.03131 0.00299 0.04196 0.06276 2 2S 0.00960 -0.01602 -0.01447 -0.06659 -0.08811 3 2PX 0.07059 -0.14596 0.05226 -0.08130 -0.10798 4 2PY 0.07024 -0.05668 0.05425 -0.08987 -0.00176 5 2PZ -0.01533 0.17657 0.01399 -0.05238 0.00687 6 3S 0.22893 -0.76024 0.18387 -0.77060 -1.12506 7 3PX 0.28039 -0.27954 0.07620 -0.18569 -0.44169 8 3PY -0.00563 -0.23912 -0.05583 -0.41485 0.00102 9 3PZ -0.03910 0.35552 0.03169 -0.06419 -0.02321 10 4XX -0.00962 0.00700 -0.00367 0.00406 -0.00164 11 4YY 0.00866 0.00307 0.00828 -0.00752 0.00966 12 4ZZ -0.00181 -0.00064 -0.00121 0.00475 0.00163 13 4XY 0.00092 0.00921 0.00031 -0.00276 -0.00322 14 4XZ 0.00397 0.00587 -0.00076 -0.00224 -0.00160 15 4YZ 0.00309 0.00407 -0.00410 0.00029 0.00222 16 2 C 1S 0.01209 0.03105 -0.00296 0.04184 -0.06282 17 2S -0.00995 -0.01589 0.01442 -0.06640 0.08819 18 2PX -0.07481 -0.14457 -0.05284 -0.08194 0.10820 19 2PY 0.07096 0.05371 0.05390 0.08925 -0.00108 20 2PZ -0.01981 -0.17604 0.01395 0.05248 0.00661 21 3S -0.24737 -0.75381 -0.18474 -0.76904 1.12665 22 3PX -0.28724 -0.27466 -0.07607 -0.18861 0.44212 23 3PY -0.00231 0.23731 -0.05607 0.41318 0.00372 24 3PZ -0.04788 -0.35425 0.03160 0.06439 -0.02390 25 4XX 0.00979 0.00688 0.00367 0.00403 0.00168 26 4YY -0.00856 0.00317 -0.00828 -0.00750 -0.00970 27 4ZZ 0.00179 -0.00069 0.00121 0.00475 -0.00164 28 4XY 0.00085 -0.00919 0.00042 0.00287 -0.00312 29 4XZ 0.00385 -0.00601 -0.00079 0.00224 -0.00160 30 4YZ -0.00296 0.00410 0.00409 0.00031 -0.00222 31 3 C 1S 0.02921 0.01073 0.02665 -0.08539 -0.01649 32 2S -0.02028 0.01480 -0.06138 0.11163 0.00744 33 2PX -0.01134 -0.01631 0.00209 -0.08305 -0.06829 34 2PY 0.18739 0.07147 0.12986 -0.08626 -0.05711 35 2PZ 0.00697 0.12132 -0.01348 -0.06147 0.04738 36 3S -0.75410 -0.25011 -0.35565 1.42960 0.39080 37 3PX -0.07588 0.23605 -0.08096 -0.10783 -0.41700 38 3PY 0.38571 0.13016 0.47022 -0.36582 -0.10985 39 3PZ 0.09125 0.24330 -0.19384 -0.13036 0.10066 40 4XX -0.00847 0.00341 -0.00296 -0.01275 -0.00321 41 4YY 0.00783 0.00801 0.00237 -0.00026 -0.00423 42 4ZZ 0.00395 -0.00204 0.00264 -0.00229 0.00248 43 4XY 0.00112 0.00694 0.00177 0.00715 0.01309 44 4XZ 0.00151 -0.00588 -0.00515 -0.00026 0.00190 45 4YZ -0.01025 -0.00549 0.00719 0.00411 -0.00263 46 4 C 1S -0.02882 0.01153 -0.02667 -0.08540 0.01662 47 2S 0.02054 0.01418 0.06140 0.11165 -0.00758 48 2PX 0.00953 -0.01598 -0.00319 -0.08362 0.06884 49 2PY 0.18545 -0.07649 0.12983 0.08567 -0.05674 50 2PZ 0.00381 -0.12143 -0.01349 0.06150 0.04722 51 3S 0.74592 -0.26991 0.35605 1.43006 -0.39307 52 3PX 0.07879 0.23525 0.07737 -0.11004 0.41776 53 3PY 0.38258 -0.13891 0.47087 0.36540 -0.10710 54 3PZ 0.08509 -0.24542 -0.19401 0.13049 0.10019 55 4XX 0.00856 0.00331 0.00293 -0.01265 0.00304 56 4YY -0.00759 0.00811 -0.00234 -0.00036 0.00441 57 4ZZ -0.00400 -0.00194 -0.00265 -0.00229 -0.00247 58 4XY 0.00110 -0.00701 0.00181 -0.00724 0.01309 59 4XZ 0.00158 0.00589 -0.00510 0.00024 0.00188 60 4YZ 0.01012 -0.00571 -0.00724 0.00412 0.00263 61 5 H 1S -0.02214 0.02907 -0.00459 0.02823 0.01231 62 2S -0.44492 0.86829 -0.18324 0.78311 0.88948 63 6 H 1S 0.02287 0.02857 0.00461 0.02819 -0.01234 64 2S 0.46613 0.85685 0.18422 0.78204 -0.89105 65 7 H 1S 0.04397 0.02519 0.00734 -0.02930 -0.02758 66 2S 0.88787 0.27402 0.73877 -1.00923 -0.36563 67 8 H 1S -0.04325 0.02632 -0.00732 -0.02927 0.02762 68 2S -0.87951 0.29777 -0.73896 -1.00980 0.36723 69 9 C 1S 0.00407 -0.05126 -0.07089 0.04585 -0.08973 70 2S -0.00688 0.03676 0.04435 -0.06465 0.08707 71 2PX -0.09785 -0.13794 -0.04553 -0.12089 -0.08655 72 2PY 0.13457 0.08332 -0.01399 -0.04735 0.00398 73 2PZ -0.14499 0.07287 0.20451 -0.05779 -0.10693 74 3S 0.03367 1.08529 1.45361 -0.66922 1.63331 75 3PX -0.40859 -0.26157 0.00352 -0.31329 -0.32283 76 3PY 0.30729 0.33752 -0.30381 -0.27228 -0.09454 77 3PZ -0.39445 0.14617 0.45006 -0.19367 -0.33476 78 4XX -0.00780 -0.00179 -0.00455 0.01080 0.00213 79 4YY 0.00328 -0.00767 0.00150 -0.00266 -0.01881 80 4ZZ 0.00568 -0.00423 -0.01459 -0.00097 -0.00111 81 4XY 0.00108 -0.00018 0.00029 0.02023 -0.00255 82 4XZ -0.00486 -0.00660 0.00176 0.00263 -0.00148 83 4YZ 0.01035 -0.00076 -0.01041 -0.00168 0.00213 84 10 H 1S 0.03890 0.01497 -0.06630 -0.00501 0.00483 85 2S 0.53252 -0.55605 -1.23992 0.41865 -0.17490 86 11 H 1S -0.05190 -0.02553 0.02090 -0.03198 -0.01933 87 2S -0.86132 -0.78359 -0.08514 -0.09305 -1.02042 88 12 C 1S -0.00543 -0.05117 0.07085 0.04601 0.08968 89 2S 0.00788 0.03655 -0.04431 -0.06479 -0.08700 90 2PX 0.09343 -0.13973 0.04542 -0.12104 0.08682 91 2PY 0.13318 -0.08776 -0.01376 0.04636 0.00470 92 2PZ -0.14674 -0.06943 0.20431 0.05729 -0.10711 93 3S -0.00550 1.08680 -1.45252 -0.67217 -1.63267 94 3PX 0.39988 -0.26912 -0.00154 -0.31466 0.32446 95 3PY 0.30184 -0.34673 -0.30422 0.26918 -0.09196 96 3PZ -0.39787 -0.13660 0.44937 0.19223 -0.33540 97 4XX 0.00773 -0.00199 0.00455 0.01108 -0.00211 98 4YY -0.00346 -0.00758 -0.00151 -0.00290 0.01877 99 4ZZ -0.00580 -0.00409 0.01460 -0.00098 0.00112 100 4XY 0.00121 0.00020 0.00033 -0.02011 -0.00271 101 4XZ -0.00460 0.00672 0.00167 -0.00262 -0.00145 102 4YZ -0.01040 -0.00045 0.01043 -0.00172 -0.00213 103 13 H 1S -0.03850 0.01590 0.06629 -0.00509 -0.00482 104 2S -0.54693 -0.54305 1.23885 0.41772 0.17389 105 14 H 1S 0.05128 -0.02677 -0.02095 -0.03192 0.01939 106 2S 0.84131 -0.80513 0.08463 -0.09052 1.02132 31 32 33 34 35 V V V V V Eigenvalues -- 0.19452 0.21213 0.23452 0.25636 0.26984 1 1 C 1S 0.07853 -0.01666 0.01579 -0.03631 0.00958 2 2S -0.16563 0.01669 -0.01239 0.04264 -0.00385 3 2PX -0.09023 -0.04983 0.13841 0.03955 -0.06878 4 2PY 0.01112 0.00197 0.09133 -0.21812 -0.10765 5 2PZ -0.00671 -0.06373 -0.07773 0.01194 0.01337 6 3S -0.63527 0.22084 -0.37141 0.81223 -0.46563 7 3PX -0.85064 -0.17115 0.61066 0.27866 -0.45077 8 3PY -0.34727 0.09422 0.33913 -0.97355 -0.38537 9 3PZ 0.10460 -0.16488 -0.12175 0.06746 0.10776 10 4XX -0.00007 -0.00984 -0.00723 0.01921 -0.01937 11 4YY 0.01902 0.00163 0.01301 -0.02444 0.01880 12 4ZZ -0.00281 0.00048 -0.00013 0.00061 0.00122 13 4XY -0.00847 0.00550 0.00442 0.00323 -0.00853 14 4XZ -0.00267 -0.00313 -0.00670 -0.00722 0.00236 15 4YZ -0.00405 -0.00086 -0.00068 0.00994 -0.00204 16 2 C 1S -0.07854 -0.01662 -0.01583 0.03630 0.00964 17 2S 0.16568 0.01665 0.01245 -0.04266 -0.00392 18 2PX 0.09012 -0.04967 -0.13917 -0.03756 -0.06973 19 2PY 0.01181 -0.00245 0.09018 -0.21861 0.10673 20 2PZ -0.00695 0.06390 -0.07757 0.01182 -0.01329 21 3S 0.63519 0.22025 0.37187 -0.81166 -0.46688 22 3PX 0.85339 -0.16991 -0.61349 -0.26974 -0.45457 23 3PY -0.34047 -0.09562 0.33394 -0.97640 0.37963 24 3PZ 0.10373 0.16493 -0.12115 0.06742 -0.10749 25 4XX 0.00018 -0.00977 0.00716 -0.01923 -0.01952 26 4YY -0.01913 0.00157 -0.01294 0.02445 0.01895 27 4ZZ 0.00281 0.00048 0.00013 -0.00061 0.00122 28 4XY -0.00829 -0.00561 0.00461 0.00281 0.00817 29 4XZ -0.00271 0.00315 -0.00671 -0.00713 -0.00235 30 4YZ 0.00404 -0.00083 0.00062 -0.00999 -0.00209 31 3 C 1S 0.05460 0.03996 -0.01796 0.05592 0.04082 32 2S -0.11189 -0.07501 0.02337 -0.07095 -0.05403 33 2PX -0.01498 0.00969 -0.06063 0.11644 0.21032 34 2PY 0.09397 0.02435 0.05611 -0.03452 -0.23817 35 2PZ -0.02922 -0.06380 -0.00833 0.07232 0.03538 36 3S -0.30947 -0.80467 0.16072 -1.37855 -0.71825 37 3PX -0.13967 0.12679 -0.58902 0.34579 0.95549 38 3PY 0.81147 0.07375 0.18595 -0.07664 -1.11947 39 3PZ -0.10784 -0.28898 -0.00075 0.22678 0.26685 40 4XX 0.01292 0.00511 -0.00218 0.02543 -0.00068 41 4YY 0.00526 -0.00984 0.00017 -0.02557 0.00509 42 4ZZ -0.00399 0.00047 -0.00041 0.00246 -0.00091 43 4XY 0.00587 0.00509 0.02241 -0.00679 -0.01108 44 4XZ 0.00036 -0.00411 0.00126 0.01336 -0.00024 45 4YZ 0.00378 0.01058 0.00955 -0.00107 -0.00123 46 4 C 1S -0.05456 0.04000 0.01802 -0.05597 0.04074 47 2S 0.11183 -0.07507 -0.02350 0.07099 -0.05393 48 2PX 0.01425 0.00989 0.06014 -0.11647 0.20827 49 2PY 0.09402 -0.02441 0.05642 -0.03594 0.23983 50 2PZ -0.02928 0.06385 -0.00834 0.07224 -0.03519 51 3S 0.30883 -0.80536 -0.16211 1.37931 -0.71580 52 3PX 0.13343 0.12685 0.58767 -0.34621 0.94649 53 3PY 0.81233 -0.07325 0.19000 -0.08152 1.12717 54 3PZ -0.10805 0.28902 -0.00034 0.22687 -0.26638 55 4XX -0.01299 0.00518 0.00186 -0.02533 -0.00088 56 4YY -0.00519 -0.00992 0.00011 0.02546 0.00529 57 4ZZ 0.00399 0.00048 0.00042 -0.00245 -0.00092 58 4XY 0.00580 -0.00497 0.02242 -0.00727 0.01101 59 4XZ 0.00040 0.00402 0.00133 0.01336 0.00028 60 4YZ -0.00379 0.01063 -0.00952 0.00117 -0.00123 61 5 H 1S 0.04154 0.00002 -0.02205 0.04774 -0.05741 62 2S 1.25070 0.01557 -0.73889 0.05662 0.65681 63 6 H 1S -0.04154 0.00000 0.02207 -0.04767 -0.05749 64 2S -1.25065 0.01532 0.73853 -0.05798 0.65674 65 7 H 1S 0.05149 -0.01565 -0.02882 -0.08736 0.00162 66 2S 1.07341 0.43615 0.07523 0.20119 -0.96432 67 8 H 1S -0.05149 -0.01566 0.02878 0.08736 0.00181 68 2S -1.07296 0.43703 -0.07388 -0.19911 -0.96486 69 9 C 1S 0.03951 -0.00837 -0.07147 -0.00012 -0.04600 70 2S -0.09095 0.00508 0.06462 -0.00941 0.03200 71 2PX 0.04482 -0.08235 0.15605 -0.18153 0.16234 72 2PY -0.05661 0.08373 -0.19338 -0.25791 0.03239 73 2PZ 0.00538 -0.28417 -0.14535 -0.06761 -0.03222 74 3S -0.21868 0.15359 1.32518 0.17648 1.07364 75 3PX 0.49853 -0.10036 0.83944 -0.78450 0.99835 76 3PY -0.30828 0.46257 -0.99353 -1.07108 0.38989 77 3PZ -0.10508 -1.15362 -0.55963 -0.24190 -0.24972 78 4XX 0.00683 -0.00882 0.00221 0.01988 -0.02031 79 4YY 0.00508 0.00936 -0.02289 -0.01341 0.00681 80 4ZZ -0.00189 -0.00168 0.00951 -0.00453 0.00585 81 4XY 0.00404 0.00078 0.00252 -0.00206 -0.02556 82 4XZ 0.00177 0.00678 0.01519 -0.00682 0.00571 83 4YZ -0.00081 -0.00764 -0.00702 -0.01202 -0.00210 84 10 H 1S 0.00852 0.01995 0.05340 -0.00890 0.02485 85 2S 0.35224 1.17514 0.40708 0.14502 0.07012 86 11 H 1S 0.04003 -0.01564 0.04846 0.04850 0.09001 87 2S 0.66640 -1.01770 0.47757 -0.12392 0.32056 88 12 C 1S -0.03955 -0.00834 0.07146 0.00017 -0.04596 89 2S 0.09098 0.00510 -0.06460 0.00936 0.03206 90 2PX -0.04449 -0.08154 -0.15456 0.18333 0.16288 91 2PY -0.05713 -0.08408 -0.19469 -0.25650 -0.03151 92 2PZ 0.00554 0.28437 -0.14517 -0.06763 0.03212 93 3S 0.21933 0.15276 -1.32509 -0.17765 1.07210 94 3PX -0.49614 -0.09590 -0.83130 0.79170 1.00232 95 3PY -0.31281 -0.46274 -1.00080 -1.06446 -0.38425 96 3PZ -0.10444 1.15412 -0.55856 -0.24165 0.24924 97 4XX -0.00689 -0.00879 -0.00226 -0.01981 -0.02069 98 4YY -0.00503 0.00932 0.02293 0.01335 0.00720 99 4ZZ 0.00190 -0.00167 -0.00950 0.00453 0.00585 100 4XY 0.00403 -0.00095 0.00228 -0.00240 0.02530 101 4XZ 0.00176 -0.00674 0.01514 -0.00692 -0.00571 102 4YZ 0.00081 -0.00771 0.00714 0.01195 -0.00212 103 13 H 1S -0.00847 0.02006 -0.05342 0.00883 0.02480 104 2S -0.35142 1.17656 -0.40544 -0.14458 0.06975 105 14 H 1S -0.04005 -0.01554 -0.04845 -0.04863 0.08990 106 2S -0.66768 -1.01600 -0.47908 0.12282 0.32079 36 37 38 39 40 V V V V V Eigenvalues -- 0.34214 0.40893 0.48246 0.48783 0.53097 1 1 C 1S -0.05776 0.08867 -0.03998 0.00256 -0.00544 2 2S 0.04641 -0.07351 0.01124 -0.11810 -0.01834 3 2PX -0.11844 0.10864 -0.19801 0.23323 0.00577 4 2PY 0.02213 0.21204 0.23159 -0.25320 0.11752 5 2PZ 0.04696 -0.00814 -0.13462 0.04105 0.40903 6 3S 2.28796 -2.90903 2.43467 -0.08309 0.35282 7 3PX -1.33720 1.25527 -2.64829 -0.22428 -0.40183 8 3PY 0.89916 2.25981 1.67401 0.34481 0.20340 9 3PZ 0.14848 -0.44430 0.01623 -0.01967 -0.33840 10 4XX -0.01249 -0.01343 -0.00183 -0.03262 -0.01277 11 4YY 0.01393 0.00921 0.02367 0.02360 0.00959 12 4ZZ -0.00236 -0.00035 -0.00768 -0.00164 0.00290 13 4XY 0.03744 0.01162 -0.00669 0.03413 -0.00746 14 4XZ -0.00649 0.00286 -0.00324 -0.00234 -0.01891 15 4YZ -0.00162 0.00223 -0.00385 -0.00442 0.00562 16 2 C 1S -0.05774 -0.08867 0.03999 0.00223 0.00543 17 2S 0.04637 0.07347 -0.01230 -0.11800 0.01856 18 2PX -0.11832 -0.11035 0.19812 0.22944 -0.00652 19 2PY -0.02321 0.21121 0.23538 0.25295 0.11771 20 2PZ -0.04685 -0.00801 -0.13518 -0.03999 0.40891 21 3S 2.28770 2.90962 -2.43486 -0.06231 -0.35313 22 3PX -1.33021 -1.27391 2.63231 -0.24417 0.39997 23 3PY -0.91079 2.24938 1.69209 -0.36169 0.20640 24 3PZ -0.14808 -0.44395 0.01577 0.01967 -0.33838 25 4XX -0.01197 0.01326 0.00163 -0.03215 0.01282 26 4YY 0.01342 -0.00904 -0.02356 0.02333 -0.00963 27 4ZZ -0.00237 0.00035 0.00766 -0.00171 -0.00288 28 4XY -0.03768 0.01181 -0.00676 -0.03460 -0.00720 29 4XZ 0.00649 0.00287 -0.00326 0.00241 -0.01889 30 4YZ -0.00155 -0.00222 0.00378 -0.00443 -0.00578 31 3 C 1S 0.05037 0.06188 -0.05354 -0.00601 -0.00711 32 2S -0.04832 -0.02108 -0.06299 -0.09419 0.09936 33 2PX -0.20312 0.18480 0.11328 -0.32626 -0.11584 34 2PY -0.14141 -0.11137 0.01813 -0.05347 0.10681 35 2PZ -0.00298 0.08916 0.00110 -0.05692 0.40628 36 3S -1.76331 -1.99045 3.06042 0.07768 0.20061 37 3PX -1.57268 0.63109 2.58923 0.65070 0.56947 38 3PY -1.06848 -1.82549 1.53804 0.15657 0.04876 39 3PZ 0.03707 0.32667 0.23648 0.06093 -0.17188 40 4XX -0.00163 -0.02121 -0.01948 -0.01327 0.00275 41 4YY 0.00166 0.00561 0.01251 0.00437 0.01649 42 4ZZ 0.00285 0.00507 0.00082 0.00224 0.00784 43 4XY 0.01828 0.02480 -0.02148 -0.04892 0.00410 44 4XZ -0.00642 -0.00123 0.00364 0.00201 0.03295 45 4YZ -0.00035 -0.00768 -0.00131 -0.00876 -0.00314 46 4 C 1S 0.05036 -0.06185 0.05350 -0.00646 0.00709 47 2S -0.04832 0.02106 0.06199 -0.09480 -0.09905 48 2PX -0.20426 -0.18394 -0.11624 -0.32564 0.11462 49 2PY 0.13981 -0.11276 0.01778 0.05068 0.10742 50 2PZ 0.00297 0.08913 0.00145 0.05676 0.40610 51 3S -1.76245 1.98975 -3.05992 0.10365 -0.20078 52 3PX -1.58093 -0.61645 -2.59608 0.67496 -0.56926 53 3PY 1.05576 -1.82988 1.51587 -0.16409 0.04419 54 3PZ -0.03695 0.32651 0.23602 -0.06303 -0.17180 55 4XX -0.00139 0.02086 0.01963 -0.01413 -0.00274 56 4YY 0.00142 -0.00525 -0.01279 0.00513 -0.01646 57 4ZZ 0.00284 -0.00507 -0.00080 0.00226 -0.00782 58 4XY -0.01831 0.02505 -0.02077 0.04893 0.00427 59 4XZ 0.00642 -0.00130 0.00360 -0.00197 0.03289 60 4YZ -0.00031 0.00768 0.00125 -0.00879 0.00340 61 5 H 1S 0.10817 0.02619 -0.03128 0.02515 -0.01768 62 2S 0.22643 -0.95197 0.54052 -0.05178 0.10153 63 6 H 1S 0.10816 -0.02617 0.03159 0.02492 0.01746 64 2S 0.22635 0.95196 -0.54087 -0.04720 -0.10139 65 7 H 1S -0.02203 0.10364 0.05071 0.01910 0.02868 66 2S -0.53531 -0.79227 0.37622 0.01475 0.03262 67 8 H 1S -0.02196 -0.10359 -0.05058 0.01949 -0.02892 68 2S -0.53553 0.79187 -0.37613 0.01794 -0.03235 69 9 C 1S 0.00682 0.05304 -0.02414 0.00149 -0.00962 70 2S -0.01034 0.05313 0.00695 -0.04091 0.05130 71 2PX -0.03578 0.02872 -0.13097 0.07811 0.05437 72 2PY -0.09869 -0.09095 -0.12460 0.30547 -0.20470 73 2PZ 0.05278 -0.01348 -0.11798 0.01930 0.10589 74 3S -0.36894 -1.90604 0.52702 0.15589 -0.23325 75 3PX 0.12305 -1.72416 0.11073 -0.13871 -0.18050 76 3PY -0.34987 -0.00548 -1.44244 -0.29336 -0.04804 77 3PZ 0.27704 0.43487 -0.21235 -0.01101 -0.24960 78 4XX -0.01651 0.02282 -0.00637 0.05030 -0.02798 79 4YY 0.01476 -0.00025 0.02127 -0.05038 -0.03210 80 4ZZ 0.00189 -0.01479 -0.01288 -0.00617 0.04963 81 4XY 0.01600 0.00959 -0.00039 0.00934 0.01488 82 4XZ -0.00376 -0.02511 0.00554 -0.00055 -0.01601 83 4YZ 0.00219 -0.00682 -0.03734 -0.02082 0.01772 84 10 H 1S 0.00038 -0.09963 -0.05151 -0.01312 0.24408 85 2S -0.17970 -0.09658 0.13678 0.00270 0.02242 86 11 H 1S -0.07697 -0.02235 0.02378 0.07444 -0.16697 87 2S 0.30115 -0.14729 0.10172 -0.08505 0.06065 88 12 C 1S 0.00681 -0.05305 0.02415 0.00129 0.00964 89 2S -0.01037 -0.05314 -0.00734 -0.04077 -0.05095 90 2PX -0.03658 -0.02791 0.13269 0.07945 -0.05230 91 2PY 0.09836 -0.09127 -0.12609 -0.30358 -0.20470 92 2PZ -0.05283 -0.01353 -0.11799 -0.01830 0.10614 93 3S -0.36853 1.90657 -0.52582 0.15991 0.23321 94 3PX 0.12054 1.72404 -0.10012 -0.14089 0.18035 95 3PY 0.35085 0.00820 -1.44080 0.30496 -0.04706 96 3PZ -0.27704 0.43551 -0.21244 0.01270 -0.24999 97 4XX -0.01630 -0.02293 0.00680 0.05038 0.02785 98 4YY 0.01453 0.00038 -0.02169 -0.05031 0.03241 99 4ZZ 0.00190 0.01477 0.01281 -0.00630 -0.04970 100 4XY -0.01629 0.00939 -0.00021 -0.00838 0.01479 101 4XZ 0.00373 -0.02519 0.00522 0.00070 -0.01579 102 4YZ 0.00221 0.00661 0.03722 -0.02116 -0.01776 103 13 H 1S 0.00041 0.09958 0.05110 -0.01362 -0.24427 104 2S -0.17994 0.09660 -0.13624 0.00369 -0.02240 105 14 H 1S -0.07701 0.02235 -0.02310 0.07468 0.16675 106 2S 0.30104 0.14726 -0.10257 -0.08416 -0.06060 41 42 43 44 45 V V V V V Eigenvalues -- 0.55216 0.58235 0.58616 0.60163 0.60873 1 1 C 1S 0.00513 0.00065 -0.05818 0.05117 -0.00461 2 2S -0.27964 -0.29934 -0.07194 -0.16346 0.15565 3 2PX 0.15951 0.13478 0.08578 0.08108 -0.08590 4 2PY 0.18930 -0.10572 -0.41759 0.09095 0.04273 5 2PZ -0.00053 -0.03773 -0.01507 -0.28984 -0.30436 6 3S 0.24494 0.02386 0.21871 -0.48115 -0.24297 7 3PX -0.11987 0.03423 -0.78858 0.60013 0.04640 8 3PY -0.20055 0.07566 0.87068 -0.05246 -0.01970 9 3PZ 0.02560 0.02259 -0.00452 0.17223 0.35370 10 4XX 0.02970 -0.04327 -0.04218 0.02276 0.01820 11 4YY -0.06510 -0.02522 -0.07638 0.02363 0.00774 12 4ZZ -0.00682 0.00984 0.04619 -0.03154 -0.00729 13 4XY 0.04643 -0.01908 0.00851 -0.00827 0.03870 14 4XZ -0.00796 0.02864 0.01016 0.00458 0.03026 15 4YZ 0.01103 -0.00182 0.02136 0.00946 -0.01319 16 2 C 1S 0.00512 0.00042 0.05818 -0.05116 -0.00464 17 2S -0.27947 -0.29935 0.07151 0.16426 0.15554 18 2PX 0.16086 0.13413 -0.08227 -0.08224 -0.08514 19 2PY -0.18805 0.10776 -0.41785 0.09037 -0.04333 20 2PZ 0.00095 0.03685 -0.01462 -0.28998 0.30462 21 3S 0.24510 0.02641 -0.21883 0.48099 -0.24267 22 3PX -0.12130 0.03076 0.78164 -0.59980 0.04493 23 3PY 0.20028 -0.07785 0.87666 -0.05752 0.01974 24 3PZ -0.02597 -0.02200 -0.00494 0.17246 -0.35391 25 4XX 0.03036 -0.04369 0.04197 -0.02256 0.01871 26 4YY -0.06572 -0.02517 0.07649 -0.02364 0.00719 27 4ZZ -0.00684 0.01001 -0.04617 0.03150 -0.00727 28 4XY -0.04554 0.01889 0.00825 -0.00830 -0.03861 29 4XZ 0.00783 -0.02858 0.01019 0.00470 -0.03020 30 4YZ 0.01111 -0.00204 -0.02131 -0.00944 -0.01339 31 3 C 1S -0.00571 -0.03804 0.01051 0.04849 0.02186 32 2S -0.19190 -0.13194 0.25492 0.07473 0.06839 33 2PX 0.04106 -0.20592 0.37634 -0.16449 -0.03567 34 2PY -0.13626 0.08674 0.04463 -0.10142 -0.09201 35 2PZ 0.01352 0.31801 0.11936 -0.12136 0.55013 36 3S 0.06993 0.18313 0.66893 -0.59672 0.02310 37 3PX -0.05353 0.57111 -0.24629 -0.10693 -0.05501 38 3PY 0.03995 0.07024 0.36118 -0.32557 0.32778 39 3PZ 0.00276 -0.19042 -0.14574 0.20674 -0.61894 40 4XX -0.08645 -0.05106 0.05691 0.06739 0.03109 41 4YY 0.03662 -0.04903 0.05126 0.04581 0.05667 42 4ZZ 0.00340 0.03544 -0.02921 -0.03199 -0.03653 43 4XY 0.01976 0.00292 -0.01468 -0.01331 -0.00812 44 4XZ -0.02002 -0.00207 0.00996 0.01508 0.02151 45 4YZ -0.00107 0.02293 -0.01013 -0.03371 0.01937 46 4 C 1S -0.00575 -0.03809 -0.01059 -0.04843 0.02189 47 2S -0.19218 -0.13126 -0.25504 -0.07413 0.06866 48 2PX 0.03993 -0.20415 -0.37721 0.16545 -0.03623 49 2PY 0.13662 -0.08866 0.04130 -0.10009 0.09173 50 2PZ -0.01311 -0.31870 0.11830 -0.12117 -0.55020 51 3S 0.06963 0.18694 -0.66856 0.59591 0.02344 52 3PX -0.05322 0.57216 0.24466 0.10869 -0.05246 53 3PY -0.04038 -0.06773 0.36301 -0.32450 -0.32841 54 3PZ -0.00306 0.19118 -0.14485 0.20671 0.61894 55 4XX -0.08626 -0.05094 -0.05677 -0.06708 0.03104 56 4YY 0.03625 -0.04894 -0.05158 -0.04588 0.05684 57 4ZZ 0.00344 0.03540 0.02928 0.03193 -0.03656 58 4XY -0.02093 -0.00291 -0.01473 -0.01349 0.00786 59 4XZ 0.02008 0.00183 0.00984 0.01480 -0.02167 60 4YZ -0.00091 0.02296 0.01029 0.03378 0.01916 61 5 H 1S 0.19817 -0.15981 -0.25117 0.13043 0.13605 62 2S -0.19413 -0.01179 0.15496 -0.30520 -0.01723 63 6 H 1S 0.19825 -0.16059 0.25073 -0.13008 0.13592 64 2S -0.19396 -0.01074 -0.15484 0.30535 -0.01699 65 7 H 1S 0.17894 -0.25489 0.17730 0.15018 0.22104 66 2S -0.20118 0.09412 0.14860 -0.20276 0.09750 67 8 H 1S 0.17871 -0.25453 -0.17795 -0.14973 0.22123 68 2S -0.20110 0.09483 -0.14831 0.20257 0.09756 69 9 C 1S 0.00762 0.01441 0.01244 0.00053 -0.00360 70 2S -0.16969 -0.08446 -0.14916 -0.04739 0.06744 71 2PX -0.39898 -0.16058 -0.20374 -0.37427 0.20333 72 2PY -0.00085 -0.38610 -0.00984 -0.29077 0.10747 73 2PZ 0.08114 -0.10922 0.12435 0.25661 -0.09015 74 3S 0.11645 0.53570 0.52315 -0.35582 -0.25281 75 3PX 0.44924 0.12539 0.46936 0.40479 -0.31180 76 3PY -0.00881 0.61888 -0.07871 0.54918 -0.15711 77 3PZ -0.02166 0.29941 -0.23864 -0.34630 0.01000 78 4XX 0.01126 0.01348 0.00324 -0.02190 0.00337 79 4YY -0.03102 0.04421 0.00671 -0.04376 -0.00946 80 4ZZ -0.00554 -0.03533 -0.00734 0.04758 0.00031 81 4XY -0.05782 0.00812 0.01924 -0.00156 -0.02780 82 4XZ 0.02764 -0.01313 -0.00189 -0.00304 -0.01226 83 4YZ -0.01209 0.03535 -0.00138 0.01370 -0.00203 84 10 H 1S -0.01156 -0.14625 0.03558 0.18174 0.02134 85 2S -0.01475 -0.10481 0.11486 -0.01250 -0.02231 86 11 H 1S 0.26414 -0.01778 0.01155 -0.12062 0.05766 87 2S -0.08980 0.00761 0.06661 -0.04082 -0.06667 88 12 C 1S 0.00761 0.01439 -0.01241 -0.00054 -0.00360 89 2S -0.16942 -0.08471 0.14919 0.04783 0.06738 90 2PX -0.39845 -0.16387 0.20366 0.37701 0.20401 91 2PY -0.00253 0.38481 -0.00729 -0.28812 -0.10556 92 2PZ -0.08093 0.10938 0.12476 0.25677 0.09022 93 3S 0.11592 0.53772 -0.52225 0.35473 -0.25286 94 3PX 0.44821 0.13152 -0.46862 -0.40952 -0.31312 95 3PY 0.01239 -0.61654 -0.08382 0.54671 0.15412 96 3PZ 0.02115 -0.29902 -0.23950 -0.34612 -0.01006 97 4XX 0.01055 0.01360 -0.00348 0.02192 0.00296 98 4YY -0.03015 0.04410 -0.00631 0.04373 -0.00911 99 4ZZ -0.00565 -0.03535 0.00727 -0.04754 0.00034 100 4XY 0.05825 -0.00849 0.01922 -0.00179 0.02791 101 4XZ -0.02755 0.01286 -0.00184 -0.00286 0.01232 102 4YZ -0.01234 0.03545 0.00147 -0.01373 -0.00190 103 13 H 1S -0.01213 -0.14637 -0.03590 -0.18135 0.02145 104 2S -0.01476 -0.10407 -0.11509 0.01252 -0.02238 105 14 H 1S 0.26444 -0.01766 -0.01175 0.12054 0.05749 106 2S -0.09013 0.00778 -0.06649 0.04100 -0.06680 46 47 48 49 50 V V V V V Eigenvalues -- 0.63740 0.64305 0.64837 0.66199 0.72452 1 1 C 1S -0.05309 0.03304 -0.00298 -0.00577 -0.01203 2 2S -0.43976 -0.02416 -0.10687 -0.03409 0.15298 3 2PX -0.23193 0.03993 -0.07269 0.10940 -0.22283 4 2PY 0.36628 0.17352 -0.08159 0.04970 0.07898 5 2PZ 0.00863 0.19115 -0.43910 0.49186 0.00250 6 3S 0.77369 0.14149 0.55491 0.16869 -0.62857 7 3PX 0.20587 0.08378 -0.04270 -0.35656 0.30219 8 3PY -0.20887 -0.19009 0.18250 -0.03479 0.68155 9 3PZ -0.02528 -0.19397 0.60638 -0.63427 -0.27407 10 4XX -0.12231 0.03456 -0.00113 -0.00253 -0.02306 11 4YY -0.09535 0.00831 -0.01199 -0.01159 0.00131 12 4ZZ 0.05675 -0.01487 0.00354 0.01092 0.01125 13 4XY 0.01851 0.00840 -0.02243 -0.00418 0.02671 14 4XZ 0.01524 -0.03830 0.01451 -0.00119 0.01993 15 4YZ 0.02547 -0.02393 0.00490 -0.03478 0.01667 16 2 C 1S -0.05293 -0.03335 -0.00288 0.00573 0.01202 17 2S -0.43983 0.02166 -0.10672 0.03400 -0.15301 18 2PX -0.22871 -0.04258 -0.07300 -0.10947 0.22188 19 2PY -0.36906 0.17156 0.08055 0.04841 0.08103 20 2PZ -0.00993 0.19259 0.43910 0.49123 0.00569 21 3S 0.77453 -0.13542 0.55414 -0.16894 0.62741 22 3PX 0.20428 -0.08175 -0.04037 0.35641 -0.30712 23 3PY 0.21146 -0.19031 -0.18178 -0.03128 0.67866 24 3PZ 0.02645 -0.19592 -0.60650 -0.63336 -0.28140 25 4XX -0.12188 -0.03536 -0.00133 0.00250 0.02273 26 4YY -0.09559 -0.00870 -0.01164 0.01150 -0.00100 27 4ZZ 0.05671 0.01522 0.00350 -0.01086 -0.01127 28 4XY -0.01880 0.00824 0.02249 -0.00422 0.02675 29 4XZ -0.01517 -0.03862 -0.01441 -0.00150 0.02009 30 4YZ 0.02514 0.02376 0.00472 0.03478 -0.01648 31 3 C 1S 0.04220 0.02094 -0.00728 0.00698 -0.02025 32 2S -0.35266 -0.24018 -0.05016 0.04357 -0.03435 33 2PX -0.16127 0.07955 -0.02222 0.07557 0.26631 34 2PY -0.20566 -0.21093 0.18078 -0.06190 0.07545 35 2PZ -0.01466 0.12594 -0.01753 -0.50442 -0.28975 36 3S 0.43200 0.66093 -0.30579 0.30251 -0.36449 37 3PX -0.19277 -0.21194 -0.11149 -0.11806 0.30078 38 3PY 0.08783 0.57017 -0.75376 0.24221 -0.51758 39 3PZ 0.01757 -0.21493 -0.05498 0.72041 0.88184 40 4XX 0.05376 0.00604 -0.01780 0.01871 -0.05250 41 4YY -0.01902 0.02680 -0.04206 0.01336 -0.04269 42 4ZZ -0.02730 -0.03044 0.02078 -0.00900 0.04511 43 4XY 0.02334 -0.04346 0.00923 0.00108 -0.01773 44 4XZ 0.00999 0.00799 -0.00490 0.02015 0.01094 45 4YZ -0.00514 0.02724 0.03128 -0.00595 -0.03435 46 4 C 1S 0.04229 -0.02077 -0.00720 -0.00695 0.02026 47 2S -0.35399 0.23801 -0.05131 -0.04380 0.03477 48 2PX -0.16240 -0.07866 -0.02026 -0.07513 -0.26730 49 2PY 0.20546 -0.21130 -0.18022 -0.06233 0.07383 50 2PZ 0.01429 0.12608 0.01677 -0.50467 -0.28715 51 3S 0.43586 -0.65948 -0.30412 -0.30193 0.36350 52 3PX -0.19318 0.20545 -0.11946 0.11633 -0.29528 53 3PY -0.09244 0.57430 0.75165 0.24284 -0.52170 54 3PZ -0.01662 -0.21485 0.05627 0.72056 0.87568 55 4XX 0.05410 -0.00520 -0.01774 -0.01868 0.05274 56 4YY -0.01923 -0.02775 -0.04214 -0.01337 0.04258 57 4ZZ -0.02746 0.03039 0.02069 0.00899 -0.04512 58 4XY -0.02244 -0.04340 -0.00888 0.00105 -0.01767 59 4XZ -0.00998 0.00817 0.00466 0.02006 0.01062 60 4YZ -0.00503 -0.02709 0.03143 0.00607 0.03447 61 5 H 1S -0.34961 0.12892 -0.15158 -0.04617 -0.01505 62 2S -0.05100 -0.21831 0.00022 0.08374 -0.20691 63 6 H 1S -0.34894 -0.13154 -0.15113 0.04596 0.01546 64 2S -0.05203 0.21841 -0.00071 -0.08347 0.20667 65 7 H 1S 0.02287 0.01068 -0.16211 0.07677 -0.17666 66 2S -0.01972 0.04781 -0.26045 0.04403 -0.22420 67 8 H 1S 0.02284 -0.01148 -0.16229 -0.07675 0.17697 68 2S -0.01938 -0.04866 -0.26070 -0.04397 0.22473 69 9 C 1S -0.00933 0.03206 -0.00444 -0.01177 0.02640 70 2S 0.06816 -0.34575 -0.03251 0.07836 -0.10884 71 2PX 0.15752 -0.43005 -0.20825 -0.10626 0.19121 72 2PY 0.17573 0.45839 0.11401 -0.24084 0.24627 73 2PZ -0.03567 0.09265 0.42491 -0.02103 0.36233 74 3S -0.25628 1.25723 -0.22260 -0.17488 0.18486 75 3PX -0.34258 1.32573 0.51855 0.27309 -1.00299 76 3PY -0.28896 -1.16946 -0.28933 0.41282 -0.96090 77 3PZ 0.22761 -0.36729 -1.00205 -0.01228 -0.89240 78 4XX -0.00309 -0.00850 -0.02270 0.01523 -0.03978 79 4YY 0.00782 0.05184 -0.03980 -0.00866 0.00861 80 4ZZ -0.00056 -0.03584 0.04804 -0.00605 0.04691 81 4XY -0.00469 0.00456 0.04256 -0.01048 0.02134 82 4XZ 0.00261 0.02233 0.01237 0.00657 -0.04525 83 4YZ -0.00470 0.00592 -0.03989 -0.02671 0.04408 84 10 H 1S -0.07558 0.05716 0.14282 -0.11164 0.29952 85 2S -0.09844 0.29165 0.32073 0.00887 0.14026 86 11 H 1S -0.07777 0.17055 -0.00854 0.06497 -0.12002 87 2S -0.00952 0.44411 0.15984 -0.06213 -0.07361 88 12 C 1S -0.00918 -0.03213 -0.00426 0.01177 -0.02633 89 2S 0.06647 0.34597 -0.03397 -0.07833 0.10884 90 2PX 0.15673 0.42636 -0.20837 0.10856 -0.19330 91 2PY -0.17679 0.46036 -0.11814 -0.23986 0.24545 92 2PZ 0.03533 0.09147 -0.42561 -0.02055 0.36379 93 3S -0.24977 -1.25973 -0.21759 0.17552 -0.18231 94 3PX -0.33803 -1.31618 0.52003 -0.27722 1.01108 95 3PY 0.29205 -1.17712 0.29821 0.41028 -0.95448 96 3PZ -0.22620 -0.36544 1.00373 -0.01387 -0.89621 97 4XX -0.00316 0.00830 -0.02212 -0.01504 0.03960 98 4YY 0.00817 -0.05190 -0.04014 0.00857 -0.00817 99 4ZZ -0.00080 0.03607 0.04787 0.00597 -0.04704 100 4XY 0.00459 0.00495 -0.04242 -0.01068 0.02185 101 4XZ -0.00270 0.02232 -0.01214 0.00634 -0.04475 102 4YZ -0.00472 -0.00591 -0.03996 0.02681 -0.04430 103 13 H 1S -0.07562 -0.05701 0.14331 0.11117 -0.29917 104 2S -0.09704 -0.29106 0.32141 -0.00940 -0.14200 105 14 H 1S -0.07674 -0.17122 -0.00790 -0.06498 0.11984 106 2S -0.00740 -0.44355 0.16176 0.06186 0.07380 51 52 53 54 55 V V V V V Eigenvalues -- 0.73459 0.76571 0.83397 0.85025 0.85171 1 1 C 1S -0.00202 -0.02378 -0.02196 -0.00868 0.00218 2 2S 0.00603 0.17881 -0.11639 0.04510 0.13789 3 2PX 0.00050 -0.17718 0.47284 0.02686 -0.11538 4 2PY -0.03937 0.18860 0.21049 0.28241 -0.01254 5 2PZ -0.52681 0.04423 -0.07301 -0.06365 0.01506 6 3S -0.38274 -0.58555 1.95905 0.46883 -0.88025 7 3PX 0.11684 0.16296 -2.04776 -0.68836 0.65972 8 3PY 0.06495 -0.49382 -1.23832 -1.29376 0.03277 9 3PZ 1.26978 -0.08803 0.29004 0.32894 -0.09042 10 4XX -0.00312 -0.01028 -0.02150 0.01195 -0.03402 11 4YY -0.00172 -0.02406 0.04526 0.02145 0.03320 12 4ZZ -0.00019 0.02389 0.00075 -0.00694 0.00162 13 4XY 0.02583 0.04249 -0.04938 0.04955 0.03196 14 4XZ -0.00064 -0.00944 0.01979 0.01831 0.00260 15 4YZ 0.00464 0.00269 0.02527 -0.01798 -0.00366 16 2 C 1S -0.00212 -0.02377 0.02198 0.00873 0.00217 17 2S 0.00680 0.17879 0.11611 -0.04657 0.13823 18 2PX -0.00060 -0.17590 -0.47469 -0.02960 -0.11532 19 2PY 0.03863 -0.18980 0.20686 0.28289 0.01191 20 2PZ 0.52702 -0.04413 -0.07226 -0.06354 -0.01504 21 3S -0.38430 -0.58715 -1.95804 -0.46449 -0.88235 22 3PX 0.11644 0.16093 2.05787 0.70003 0.66078 23 3PY -0.06663 0.49409 -1.22225 -1.29045 -0.02885 24 3PZ -1.26875 0.08823 0.28774 0.32862 0.09052 25 4XX -0.00292 -0.00971 0.02225 -0.01261 -0.03363 26 4YY -0.00202 -0.02468 -0.04598 -0.02084 0.03275 27 4ZZ -0.00013 0.02389 -0.00079 0.00686 0.00167 28 4XY -0.02599 -0.04234 -0.04879 0.04957 -0.03249 29 4XZ 0.00044 0.00943 0.01997 0.01820 -0.00255 30 4YZ 0.00477 0.00280 -0.02508 0.01813 -0.00366 31 3 C 1S -0.00271 0.02422 0.01319 -0.03684 -0.01783 32 2S 0.01847 0.43817 0.23195 0.01016 0.16976 33 2PX -0.02475 -0.54727 -0.22055 0.34603 -0.08201 34 2PY -0.16534 0.17278 -0.12441 -0.31935 -0.45180 35 2PZ -0.39711 -0.10262 -0.03249 0.17356 -0.01498 36 3S 0.07587 -1.04501 0.13599 0.86815 0.13377 37 3PX 0.19533 1.38688 0.94463 -1.41386 0.46160 38 3PY 0.60440 -0.49128 1.15639 1.11932 1.69342 39 3PZ 1.04388 0.18333 0.23999 -0.49795 -0.20891 40 4XX -0.00087 0.04227 0.00288 0.05005 0.03518 41 4YY 0.01742 0.07265 0.10153 -0.09955 -0.02075 42 4ZZ -0.00132 -0.01888 -0.03108 0.03261 0.02190 43 4XY 0.00009 0.04915 0.06530 -0.01517 0.02744 44 4XZ 0.01516 -0.01163 -0.00169 -0.02874 0.02356 45 4YZ -0.00238 -0.00924 -0.01322 0.01179 -0.01230 46 4 C 1S -0.00284 0.02424 -0.01319 0.03679 -0.01775 47 2S 0.01861 0.43840 -0.23215 -0.01041 0.16898 48 2PX -0.02444 -0.54604 0.22177 -0.34280 -0.08596 49 2PY 0.16472 -0.17741 -0.12272 -0.32183 0.44999 50 2PZ 0.39854 0.10286 -0.03227 0.17346 0.01525 51 3S 0.07444 -1.04726 -0.13594 -0.86771 0.13387 52 3PX 0.20202 1.38329 -0.95469 1.40194 0.47642 53 3PY -0.60090 0.50410 1.14946 1.13002 -1.68616 54 3PZ -1.04876 -0.18400 0.23887 -0.49784 0.20838 55 4XX -0.00114 0.04291 -0.00383 -0.04987 0.03538 56 4YY 0.01725 0.07198 -0.10062 0.09931 -0.02095 57 4ZZ -0.00108 -0.01883 0.03109 -0.03258 0.02180 58 4XY -0.00022 -0.04943 0.06621 -0.01646 -0.02693 59 4XZ -0.01517 0.01163 -0.00180 -0.02851 -0.02353 60 4YZ -0.00274 -0.00920 0.01322 -0.01190 -0.01252 61 5 H 1S 0.05210 -0.07135 -0.27875 0.02957 0.06407 62 2S 0.01323 0.03203 1.38682 0.54253 -0.27127 63 6 H 1S 0.05207 -0.07136 0.27897 -0.02923 0.06381 64 2S 0.01302 0.03116 -1.38722 -0.54482 -0.27130 65 7 H 1S 0.03490 0.23601 0.16902 -0.43626 -0.21838 66 2S 0.23085 -0.24487 0.37009 0.93884 1.22811 67 8 H 1S 0.03391 0.23606 -0.16903 0.43582 -0.21732 68 2S 0.22996 -0.24551 -0.37064 -0.93837 1.22496 69 9 C 1S 0.00689 0.02799 -0.00115 0.01158 0.00839 70 2S -0.03092 -0.00334 -0.02929 -0.08080 -0.00355 71 2PX 0.03221 -0.10660 0.25686 0.02316 0.24181 72 2PY -0.13530 -0.25046 0.20324 -0.34098 -0.25855 73 2PZ -0.30682 0.00062 0.35192 0.25626 0.51136 74 3S 0.48230 0.79145 0.64004 0.62044 -0.04006 75 3PX -0.18613 0.79933 -0.72843 0.72298 -0.78044 76 3PY 0.36911 0.51384 -1.31606 1.47381 0.78944 77 3PZ 0.96348 -0.41240 -0.84052 -0.36246 -1.27191 78 4XX 0.01532 0.03701 0.00031 0.08744 0.02844 79 4YY 0.03034 -0.00095 0.04783 -0.01938 0.03171 80 4ZZ -0.03135 0.00826 -0.04022 -0.05427 -0.05325 81 4XY -0.02089 0.04608 -0.01805 -0.01691 -0.04571 82 4XZ -0.01279 -0.02097 0.02282 0.02649 0.03432 83 4YZ 0.02531 -0.01808 -0.02589 -0.01013 0.00181 84 10 H 1S -0.04190 0.26553 -0.19059 -0.14167 -0.28567 85 2S -0.39367 0.17479 0.61008 0.46956 0.93841 86 11 H 1S -0.04120 0.21515 0.16777 0.25399 0.28602 87 2S -0.05061 0.17602 -0.43731 -0.61404 -1.16690 88 12 C 1S 0.00704 0.02800 0.00113 -0.01159 0.00839 89 2S -0.03160 -0.00336 0.02919 0.08024 -0.00331 90 2PX 0.03254 -0.10848 -0.25883 -0.02103 0.23966 91 2PY 0.13412 0.24941 0.20087 -0.34203 0.26032 92 2PZ 0.30436 -0.00056 0.35233 0.25811 -0.50999 93 3S 0.48430 0.79031 -0.63993 -0.62119 -0.04242 94 3PX -0.18978 0.80203 0.73994 -0.73420 -0.77523 95 3PY -0.36468 -0.50738 -1.30930 1.47067 -0.79554 96 3PZ -0.95753 0.41262 -0.84186 -0.36707 1.26924 97 4XX 0.01482 0.03750 -0.00013 -0.08748 0.02766 98 4YY 0.03067 -0.00164 -0.04809 0.01896 0.03230 99 4ZZ -0.03108 0.00842 0.04027 0.05457 -0.05310 100 4XY 0.02060 -0.04576 -0.01762 -0.01793 0.04561 101 4XZ 0.01285 0.02122 0.02259 0.02646 -0.03419 102 4YZ 0.02572 -0.01786 0.02603 0.01025 0.00164 103 13 H 1S -0.04041 0.26623 0.19066 0.14336 -0.28496 104 2S -0.39209 0.17396 -0.61088 -0.47394 0.93634 105 14 H 1S -0.04173 0.21461 -0.16796 -0.25472 0.28539 106 2S -0.05205 0.17642 0.43812 0.61686 -1.16517 56 57 58 59 60 V V V V V Eigenvalues -- 0.86529 0.87669 0.90952 0.91249 0.94336 1 1 C 1S 0.02528 -0.02269 0.00863 0.00681 -0.00411 2 2S -0.28119 0.36419 -0.06201 -0.03458 -0.50493 3 2PX -0.36732 0.48469 0.27304 -0.15935 -0.23854 4 2PY -0.38261 0.26185 -0.11052 -0.02962 -0.20591 5 2PZ 0.11913 -0.10775 -0.01177 0.00250 0.01928 6 3S 0.11246 -0.52510 0.72973 -0.51125 1.30582 7 3PX 1.11246 -1.36938 -1.38636 0.38048 0.23381 8 3PY 1.86585 -0.57402 0.51262 -0.31878 0.40741 9 3PZ -0.38878 0.35591 -0.01576 0.07821 -0.00543 10 4XX 0.04491 -0.00411 0.05905 0.02841 0.01303 11 4YY -0.05418 0.01322 -0.01288 -0.02298 -0.06425 12 4ZZ -0.03735 0.04178 -0.01827 -0.02427 -0.02300 13 4XY 0.01557 -0.09687 -0.00664 0.06399 0.02820 14 4XZ -0.00538 0.02076 -0.01874 -0.00662 -0.01354 15 4YZ 0.01258 0.00455 0.01006 -0.00899 0.00276 16 2 C 1S -0.02527 -0.02268 -0.00858 0.00690 -0.00418 17 2S 0.28083 0.36416 0.06244 -0.03508 -0.50617 18 2PX 0.37021 0.48703 -0.27314 -0.15712 -0.24127 19 2PY -0.37951 -0.25741 -0.11284 0.02990 0.20278 20 2PZ 0.11871 0.10710 -0.01162 -0.00247 -0.01904 21 3S -0.11068 -0.52560 -0.73609 -0.50526 1.30876 22 3PX -1.12764 -1.37401 1.38451 0.36496 0.24389 23 3PY 1.85650 0.56022 0.52760 0.31311 -0.39680 24 3PZ -0.38783 -0.35429 -0.01693 -0.07745 0.00432 25 4XX -0.04506 -0.00549 -0.05872 0.02985 0.01303 26 4YY 0.05434 0.01453 0.01262 -0.02402 -0.06457 27 4ZZ 0.03733 0.04182 0.01811 -0.02443 -0.02295 28 4XY 0.01462 0.09682 -0.00781 -0.06337 -0.02754 29 4XZ -0.00522 -0.02069 -0.01859 0.00684 0.01344 30 4YZ -0.01264 0.00437 -0.01028 -0.00878 0.00293 31 3 C 1S -0.00451 0.01852 0.00229 0.01513 -0.00640 32 2S 0.39691 -0.09385 0.26705 -0.15104 -0.41873 33 2PX -0.27485 0.02712 -0.11812 -0.09998 0.09595 34 2PY -0.18277 0.31207 -0.56566 0.19644 0.37151 35 2PZ -0.00865 -0.04857 -0.04617 -0.03122 -0.06563 36 3S -1.18496 -0.26498 0.02898 0.56239 0.81243 37 3PX 1.23600 -0.14362 0.83370 0.82783 -0.40845 38 3PY 0.17653 -1.17700 1.61805 -0.33661 -0.58177 39 3PZ 0.26958 0.21382 0.08945 0.20268 0.09239 40 4XX 0.06528 -0.03242 0.06775 -0.00483 -0.08906 41 4YY -0.03175 0.01567 -0.04064 0.02201 0.03037 42 4ZZ 0.01969 -0.01327 0.03968 -0.02702 -0.01678 43 4XY 0.00200 -0.02606 0.05216 0.01160 -0.00592 44 4XZ 0.00532 0.02784 0.03201 0.04356 0.00135 45 4YZ 0.00952 -0.02621 -0.00730 -0.03311 -0.02196 46 4 C 1S 0.00453 0.01861 -0.00213 0.01519 -0.00642 47 2S -0.39723 -0.09420 -0.26790 -0.14874 -0.41666 48 2PX 0.27645 0.02901 0.12153 -0.10009 0.09957 49 2PY -0.18103 -0.31246 -0.56641 -0.19278 -0.37073 50 2PZ -0.00853 0.04898 -0.04607 0.03185 0.06552 51 3S 1.18510 -0.26512 -0.02517 0.56312 0.80217 52 3PX -1.23822 -0.15002 -0.83830 0.83644 -0.41778 53 3PY 0.16864 1.17758 1.61478 0.33034 0.57939 54 3PZ 0.26909 -0.21483 0.08795 -0.20450 -0.09176 55 4XX -0.06534 -0.03289 -0.06843 -0.00408 -0.08929 56 4YY 0.03176 0.01624 0.04157 0.02159 0.03069 57 4ZZ -0.01970 -0.01336 -0.03993 -0.02674 -0.01670 58 4XY 0.00108 0.02557 0.05103 -0.01234 0.00487 59 4XZ 0.00542 -0.02774 0.03162 -0.04361 -0.00115 60 4YZ -0.00948 -0.02645 0.00728 -0.03351 -0.02197 61 5 H 1S 0.30624 -0.35662 -0.02975 0.24510 0.23710 62 2S -1.44890 1.44607 0.39999 -0.34421 -0.75049 63 6 H 1S -0.30607 -0.35673 0.03160 0.24487 0.23671 64 2S 1.44827 1.44550 -0.40154 -0.34135 -0.75157 65 7 H 1S -0.06155 0.23527 -0.26306 0.24227 0.25297 66 2S 0.51750 -0.87639 1.32297 -0.53812 -0.84439 67 8 H 1S 0.06167 0.23625 0.26521 0.24048 0.25290 68 2S -0.51896 -0.87836 -1.32766 -0.52770 -0.84358 69 9 C 1S -0.01149 -0.00117 0.01109 -0.02301 -0.00155 70 2S 0.04479 -0.08232 -0.26501 0.60107 -0.32541 71 2PX 0.17003 0.16219 0.06964 -0.20282 0.38818 72 2PY 0.06298 -0.07134 0.10438 0.07080 -0.18364 73 2PZ 0.27224 0.17412 -0.33946 0.21806 0.06764 74 3S -0.31158 0.44654 0.88699 -0.68734 0.68461 75 3PX -0.65476 -0.18205 -0.33866 0.54719 -0.63861 76 3PY -0.89789 0.11814 -0.60093 0.10476 0.18495 77 3PZ -0.51321 -0.21979 0.43640 -0.34191 -0.10239 78 4XX -0.00923 0.07114 -0.02652 0.04621 0.00429 79 4YY 0.04079 -0.01171 -0.04347 0.10147 -0.04491 80 4ZZ -0.03906 -0.06312 0.05381 -0.06227 -0.02048 81 4XY -0.03828 -0.03759 -0.01114 0.06169 -0.05683 82 4XZ 0.03797 0.01846 -0.06355 0.00440 0.01970 83 4YZ -0.03408 0.01315 0.03720 0.06032 -0.00107 84 10 H 1S -0.22617 -0.26113 0.35359 -0.53416 0.03601 85 2S 0.53777 0.33094 -0.89470 0.89911 -0.13377 86 11 H 1S 0.16143 0.15008 -0.17373 -0.30318 0.29308 87 2S -0.34422 -0.52674 0.16773 0.60878 -0.90720 88 12 C 1S 0.01146 -0.00118 -0.01128 -0.02296 -0.00165 89 2S -0.04476 -0.08219 0.27054 0.59889 -0.32329 90 2PX -0.17112 0.16143 -0.07236 -0.20153 0.38607 91 2PY 0.06111 0.07209 0.10325 -0.07361 0.18625 92 2PZ 0.27298 -0.17292 -0.34142 -0.21500 -0.06781 93 3S 0.31131 0.44545 -0.89292 -0.68059 0.68048 94 3PX 0.66360 -0.18212 0.34892 0.54335 -0.63679 95 3PY -0.89108 -0.11687 -0.59954 -0.09229 -0.18976 96 3PZ -0.51519 0.21800 0.44015 0.33832 0.10248 97 4XX 0.00965 0.07046 0.02711 0.04672 0.00360 98 4YY -0.04134 -0.01120 0.04425 0.10017 -0.04400 99 4ZZ 0.03916 -0.06297 -0.05436 -0.06169 -0.02053 100 4XY -0.03793 0.03830 -0.01185 -0.06217 0.05715 101 4XZ 0.03767 -0.01842 -0.06317 -0.00426 -0.01950 102 4YZ 0.03434 0.01309 -0.03713 0.06069 -0.00111 103 13 H 1S 0.22645 -0.26053 -0.35813 -0.53093 0.03473 104 2S -0.53909 0.32912 0.90292 0.89094 -0.13153 105 14 H 1S -0.16177 0.14939 0.17074 -0.30514 0.29137 106 2S 0.34617 -0.52486 -0.16169 0.61114 -0.90446 61 62 63 64 65 V V V V V Eigenvalues -- 0.95277 0.96500 1.06336 1.06655 1.08619 1 1 C 1S -0.01104 0.02342 -0.00551 -0.02540 0.00248 2 2S -0.24393 0.61879 -0.30705 -0.81669 -0.21029 3 2PX -0.14990 0.33189 0.24263 0.13078 0.26304 4 2PY 0.21688 -0.37236 0.05139 -0.22548 0.13780 5 2PZ -0.00663 0.02938 -0.00921 -0.00645 -0.01625 6 3S 0.70791 -1.85061 -0.06673 3.73891 -1.21756 7 3PX 1.16686 -1.80056 -1.77211 -0.89026 -0.28351 8 3PY -1.78634 2.65808 1.79803 1.52616 -0.89802 9 3PZ 0.16558 -0.27062 -0.20725 -0.00850 -0.09222 10 4XX -0.06782 0.12350 -0.03659 -0.05577 0.02570 11 4YY 0.00759 -0.00816 -0.03812 -0.07479 -0.05713 12 4ZZ 0.00978 -0.01772 0.04985 0.01548 0.01139 13 4XY 0.00843 -0.01077 0.03059 -0.12819 0.04987 14 4XZ 0.00490 -0.01150 -0.00678 0.00922 -0.04066 15 4YZ 0.00884 0.00793 -0.09672 0.02259 0.03446 16 2 C 1S 0.01103 -0.02342 0.00568 -0.02537 0.00247 17 2S 0.24204 -0.61851 0.31192 -0.81455 -0.21116 18 2PX 0.14731 -0.32867 -0.24343 0.12734 0.26470 19 2PY 0.21878 -0.37521 0.04763 0.22678 -0.13573 20 2PZ -0.00680 0.02955 -0.00903 0.00647 0.01618 21 3S -0.70313 1.84969 0.03975 3.73843 -1.21804 22 3PX -1.15166 1.77871 1.76269 -0.86547 -0.29233 23 3PY -1.79695 2.67297 1.82425 -1.52039 0.89137 24 3PZ 0.16613 -0.27132 -0.20823 0.00692 0.09284 25 4XX 0.06777 -0.12335 0.03654 -0.05735 0.02634 26 4YY -0.00771 0.00803 0.03889 -0.07274 -0.05790 27 4ZZ -0.00988 0.01775 -0.04988 0.01519 0.01141 28 4XY 0.00903 -0.01199 0.02967 0.12856 -0.04913 29 4XZ 0.00500 -0.01139 -0.00740 -0.00933 0.04005 30 4YZ -0.00879 -0.00802 0.09655 0.02307 0.03471 31 3 C 1S -0.00436 -0.01600 0.00692 0.02446 0.00409 32 2S 0.44469 -0.63246 0.42032 0.91821 0.08672 33 2PX 0.12052 -0.15612 -0.11636 0.24238 -0.02372 34 2PY -0.17805 -0.06140 0.39828 -0.01486 -0.06651 35 2PZ 0.03229 0.00726 -0.05359 0.01026 -0.00971 36 3S -2.14058 2.56708 0.71565 -3.46131 -0.54852 37 3PX -0.92334 1.14783 1.70355 -1.96985 1.73595 38 3PY 0.27585 0.19036 -1.56614 0.03084 0.27233 39 3PZ -0.16530 0.19841 0.39415 -0.18238 -0.17086 40 4XX -0.03286 -0.01208 0.13775 -0.00167 0.00227 41 4YY 0.03410 -0.10202 -0.03972 0.10465 0.07090 42 4ZZ 0.03366 0.02461 -0.04822 0.01155 -0.04453 43 4XY 0.00295 0.04486 0.02090 -0.06152 -0.04130 44 4XZ -0.00219 -0.00886 -0.04491 0.00268 -0.10551 45 4YZ 0.00013 0.00945 0.02340 -0.03431 0.05521 46 4 C 1S 0.00434 0.01601 -0.00707 0.02441 0.00410 47 2S -0.44621 0.63266 -0.42636 0.91535 0.08693 48 2PX -0.11873 0.15658 0.11142 0.24309 -0.02462 49 2PY -0.18044 -0.05991 0.39911 0.01943 0.06576 50 2PZ 0.03252 0.00719 -0.05350 -0.01070 0.00976 51 3S 2.14347 -2.56763 -0.69332 -3.46639 -0.54723 52 3PX 0.91974 -1.14890 -1.67449 -1.98207 1.74150 53 3PY 0.28583 0.18107 -1.57975 -0.05678 -0.25402 54 3PZ -0.16569 0.19859 0.39285 0.18547 0.17010 55 4XX 0.03250 0.01153 -0.13798 -0.00344 0.00196 56 4YY -0.03391 0.10261 0.03938 0.10573 0.07124 57 4ZZ -0.03376 -0.02461 0.04805 0.01188 -0.04457 58 4XY 0.00360 0.04403 0.01893 0.06065 0.04057 59 4XZ -0.00216 -0.00876 -0.04452 -0.00272 0.10532 60 4YZ -0.00020 -0.00951 -0.02351 -0.03445 0.05593 61 5 H 1S -0.10453 0.06828 0.16868 -0.20612 0.15689 62 2S -0.11093 0.41731 0.28428 -0.27491 0.34012 63 6 H 1S 0.10540 -0.06839 -0.16690 -0.20732 0.15656 64 2S 0.10828 -0.41673 -0.28190 -0.27672 0.34018 65 7 H 1S -0.10572 -0.12853 -0.42985 0.23978 0.11442 66 2S 0.57562 -0.07759 -0.61947 0.45937 0.13034 67 8 H 1S 0.10667 0.12835 0.42841 0.24251 0.11311 68 2S -0.57901 0.07796 0.61659 0.46349 0.12875 69 9 C 1S -0.02269 -0.00966 0.00738 0.01576 -0.03176 70 2S 0.66859 0.39020 0.14757 0.37807 -0.39088 71 2PX -0.25854 -0.13817 -0.12238 -0.02739 0.15806 72 2PY 0.18304 0.02935 0.16978 -0.00510 -0.16851 73 2PZ 0.02471 0.22122 -0.03997 0.04047 0.23357 74 3S -1.35223 -0.99612 -1.73328 -1.16062 2.02628 75 3PX 0.34476 0.16827 -0.43899 -0.04467 -0.26628 76 3PY -0.15998 -0.10002 -0.33854 -0.23535 1.45814 77 3PZ -0.00082 -0.43572 0.37284 -0.09799 -1.57098 78 4XX 0.03542 0.04611 0.00840 0.07180 -0.07379 79 4YY 0.03057 0.02600 -0.06154 0.02152 -0.01050 80 4ZZ 0.00105 -0.02552 0.04297 -0.02165 0.02870 81 4XY 0.04156 0.01356 -0.04280 -0.01739 0.00787 82 4XZ -0.06456 -0.04179 0.04813 -0.02082 -0.16808 83 4YZ 0.02635 0.00587 0.09752 0.00862 0.00931 84 10 H 1S -0.30730 -0.22011 -0.03378 -0.01629 0.16624 85 2S 0.53507 0.71656 -0.08294 0.36667 0.20339 86 11 H 1S -0.53847 -0.24982 0.02058 0.03080 -0.54618 87 2S 1.00861 0.32439 0.26498 0.11515 -0.66230 88 12 C 1S 0.02268 0.00964 -0.00752 0.01571 -0.03169 89 2S -0.66981 -0.38966 -0.15036 0.37696 -0.39069 90 2PX 0.25841 0.13748 0.12157 -0.02658 0.15636 91 2PY 0.18575 0.03014 0.17107 0.00624 0.16943 92 2PZ 0.02483 0.22114 -0.04002 -0.04087 -0.23330 93 3S 1.35509 0.99496 1.74424 -1.14881 2.02103 94 3PX -0.34556 -0.16656 0.44108 -0.04359 -0.25667 95 3PY -0.16335 -0.10092 -0.33956 0.23121 -1.46145 96 3PZ -0.00116 -0.43518 0.37499 0.10050 1.56912 97 4XX -0.03594 -0.04627 -0.00838 0.07151 -0.07375 98 4YY -0.03013 -0.02575 0.06087 0.02214 -0.01082 99 4ZZ -0.00119 0.02548 -0.04278 -0.02193 0.02899 100 4XY 0.04178 0.01332 -0.04350 0.01756 -0.00845 101 4XZ -0.06435 -0.04172 0.04911 0.02115 0.16788 102 4YZ -0.02691 -0.00622 -0.09717 0.00817 0.01094 103 13 H 1S 0.30757 0.21991 0.03420 -0.01607 0.16638 104 2S -0.53602 -0.71587 0.08092 0.36722 0.20259 105 14 H 1S 0.53940 0.24937 -0.02185 0.03059 -0.54641 106 2S -1.01155 -0.32334 -0.26693 0.11292 -0.66177 66 67 68 69 70 V V V V V Eigenvalues -- 1.16681 1.25068 1.34532 1.38582 1.41067 1 1 C 1S 0.03224 0.00210 0.02451 0.00756 -0.01651 2 2S 0.98830 0.22883 0.43004 0.36615 -0.32633 3 2PX -0.01519 -0.23465 -0.07382 -0.07563 0.13633 4 2PY 0.07196 -0.20252 0.02593 -0.20092 0.02841 5 2PZ -0.01338 0.05517 -0.03059 0.02813 -0.01090 6 3S -3.54713 0.17841 -3.13439 -0.74621 1.63420 7 3PX -0.23435 1.03440 2.07233 1.14253 -2.11612 8 3PY -0.85525 0.89879 1.20189 0.80541 -0.73665 9 3PZ 0.08217 -0.23506 -0.28754 -0.37921 0.28817 10 4XX 0.07845 0.00605 -0.05022 -0.07985 -0.00303 11 4YY 0.01812 0.09792 0.05049 0.07397 0.07765 12 4ZZ 0.01201 -0.08957 0.00949 0.03924 -0.07359 13 4XY 0.06738 -0.01718 -0.03226 -0.00234 0.06961 14 4XZ -0.05942 0.04622 -0.27054 -0.01653 0.00664 15 4YZ -0.06564 -0.03250 0.19906 0.03121 0.33673 16 2 C 1S -0.03225 0.00205 -0.02454 0.00753 0.01652 17 2S -0.98843 0.22739 -0.43105 0.36549 0.32675 18 2PX 0.01460 -0.23645 0.07361 -0.07703 -0.13663 19 2PY 0.07202 0.20079 0.02627 0.20037 0.02730 20 2PZ -0.01305 -0.05489 -0.03084 -0.02800 -0.01045 21 3S 3.54768 0.18415 3.13742 -0.74211 -1.63469 22 3PX 0.24064 1.04367 -2.08413 1.14564 2.12207 23 3PY -0.85316 -0.89073 1.18596 -0.79274 -0.71949 24 3PZ 0.08044 0.23447 -0.28698 0.37801 0.28668 25 4XX -0.07953 0.00559 0.05079 -0.07974 0.00192 26 4YY -0.01724 0.09802 -0.05110 0.07384 -0.07667 27 4ZZ -0.01185 -0.08936 -0.00958 0.03925 0.07375 28 4XY 0.06690 0.01659 -0.03127 0.00082 0.07031 29 4XZ -0.05970 -0.04546 -0.26944 0.01579 0.01029 30 4YZ 0.06513 -0.03320 -0.20132 0.03072 -0.33665 31 3 C 1S 0.02045 0.01949 0.00409 -0.04332 -0.00392 32 2S 0.76846 0.08018 0.25572 -0.69205 -0.00726 33 2PX 0.17210 -0.03072 -0.11948 0.00458 0.14902 34 2PY 0.08017 -0.10179 0.11651 -0.10799 0.09746 35 2PZ 0.00170 0.00608 -0.07927 -0.02169 -0.00682 36 3S -2.49613 -0.78955 -1.55769 2.95723 1.50310 37 3PX -1.28442 0.22961 -0.29227 -0.93159 -0.07295 38 3PY 0.10719 0.93282 -1.63999 2.10790 0.43948 39 3PZ -0.11458 -0.05510 0.01756 -0.49543 -0.15413 40 4XX 0.01260 -0.02080 -0.00928 -0.04948 -0.03270 41 4YY 0.09066 0.11041 -0.00278 0.01513 -0.01564 42 4ZZ -0.01365 -0.08819 0.02672 -0.00404 0.04078 43 4XY -0.05816 0.03282 -0.04901 -0.01539 0.08132 44 4XZ -0.00336 0.01844 0.20798 -0.18424 0.24378 45 4YZ 0.00524 0.06233 0.21758 0.12803 -0.09216 46 4 C 1S -0.02049 0.01946 -0.00398 -0.04331 0.00390 47 2S -0.76882 0.07884 -0.25407 -0.69230 0.00707 48 2PX -0.17270 -0.03182 0.11852 0.00406 -0.14989 49 2PY 0.07861 0.10185 0.11721 0.10826 0.09618 50 2PZ 0.00169 -0.00606 -0.07923 0.02141 -0.00705 51 3S 2.49828 -0.78660 1.55008 2.95839 -1.50125 52 3PX 1.28183 0.23834 0.30711 -0.91565 0.06846 53 3PY 0.11843 -0.93150 -1.63345 -2.11762 0.44046 54 3PZ -0.11551 0.05552 0.01680 0.49547 -0.15449 55 4XX -0.01175 -0.02046 0.01003 -0.04974 0.03163 56 4YY -0.09171 0.10995 0.00216 0.01528 0.01659 57 4ZZ 0.01380 -0.08817 -0.02679 -0.00396 -0.04064 58 4XY -0.05744 -0.03406 -0.04907 0.01461 0.08142 59 4XZ -0.00328 -0.01903 0.20899 0.18350 0.24366 60 4YZ -0.00554 0.06252 -0.21592 0.12866 0.09337 61 5 H 1S 0.48429 -0.30145 -0.32113 -0.24059 0.38037 62 2S 0.67156 -0.66231 -0.55967 -0.41162 0.68292 63 6 H 1S -0.48399 -0.30238 0.32149 -0.23978 -0.38032 64 2S -0.67127 -0.66383 0.55982 -0.41029 -0.68262 65 7 H 1S 0.26052 0.33744 -0.23611 0.24388 0.00597 66 2S 0.34029 0.34366 -0.44185 0.49027 -0.00168 67 8 H 1S -0.26096 0.33720 0.23588 0.24424 -0.00632 68 2S -0.34082 0.34351 0.44102 0.49108 0.00141 69 9 C 1S -0.02783 -0.05812 -0.04823 0.04976 0.04677 70 2S -0.18284 -1.06360 -0.65845 0.81047 0.57325 71 2PX 0.08120 -0.23732 -0.10335 -0.07356 0.00572 72 2PY 0.01592 0.04571 -0.05781 -0.13365 0.05566 73 2PZ -0.03847 0.03354 0.03143 0.04500 -0.05341 74 3S 1.05790 2.04775 1.27593 -2.94179 -1.81444 75 3PX -0.24419 0.33144 -0.11756 -1.02554 0.47957 76 3PY -0.21052 0.37974 0.02264 -0.23735 0.81523 77 3PZ -0.00714 0.20764 0.13330 -0.10969 0.30648 78 4XX -0.04705 -0.04078 -0.05335 0.02512 -0.03596 79 4YY -0.00297 -0.07960 -0.01866 0.02995 0.11358 80 4ZZ 0.00071 -0.04469 -0.03497 0.04276 0.00039 81 4XY 0.01855 -0.01869 -0.03967 -0.26813 -0.05240 82 4XZ 0.00883 -0.01995 -0.01380 -0.22042 -0.12098 83 4YZ 0.01851 -0.00776 -0.01348 0.04474 -0.21587 84 10 H 1S -0.08774 -0.29666 -0.24093 0.16439 0.15421 85 2S -0.17200 -0.41513 -0.24251 0.29584 0.09065 86 11 H 1S -0.10249 -0.22339 -0.11320 0.04079 0.16529 87 2S -0.06701 -0.18993 -0.24014 0.06375 0.27417 88 12 C 1S 0.02794 -0.05815 0.04811 0.04992 -0.04673 89 2S 0.18451 -1.06391 0.65618 0.81244 -0.57254 90 2PX -0.08114 -0.23691 0.10384 -0.07450 -0.00615 91 2PY 0.01530 -0.04742 -0.05732 0.13293 0.05555 92 2PZ -0.03810 -0.03364 0.03158 -0.04496 -0.05325 93 3S -1.06189 2.04899 -1.26871 -2.94723 1.81232 94 3PX 0.24554 0.33487 0.11970 -1.02681 -0.48651 95 3PY -0.20708 -0.37684 0.02283 0.22763 0.81259 96 3PZ -0.00896 -0.20767 0.13318 0.10935 0.30474 97 4XX 0.04695 -0.04099 0.05380 0.02115 0.03687 98 4YY 0.00337 -0.07930 0.01810 0.03386 -0.11438 99 4ZZ -0.00071 -0.04483 0.03478 0.04310 -0.00040 100 4XY 0.01903 0.01907 -0.03994 0.26791 -0.05082 101 4XZ 0.00887 0.02009 -0.01442 0.22032 -0.12272 102 4YZ -0.01847 -0.00764 0.01318 0.04650 0.21479 103 13 H 1S 0.08790 -0.29688 0.24053 0.16514 -0.15435 104 2S 0.17196 -0.41502 0.24168 0.29644 -0.09087 105 14 H 1S 0.10323 -0.22326 0.11304 0.04117 -0.16490 106 2S 0.06773 -0.19032 0.23986 0.06464 -0.27361 71 72 73 74 75 V V V V V Eigenvalues -- 1.50908 1.51741 1.57916 1.59824 1.70370 1 1 C 1S -0.03227 0.00059 0.01310 -0.03140 -0.03647 2 2S -0.60669 0.04994 0.22821 -0.44828 -0.72798 3 2PX 0.08592 -0.08374 0.07231 0.03701 0.14264 4 2PY -0.01240 0.00500 -0.17074 -0.00938 0.03410 5 2PZ -0.11361 -0.11413 0.01019 -0.01729 0.05245 6 3S 3.49394 0.04607 -1.20606 3.65129 4.45230 7 3PX -1.93578 0.05530 1.01478 -2.50739 -2.94623 8 3PY -1.52398 -0.04011 0.52111 -0.87834 -1.83702 9 3PZ 0.34030 0.01362 -0.23000 0.34576 0.36315 10 4XX -0.05015 -0.10176 -0.01984 -0.02591 0.03662 11 4YY -0.09645 0.04860 -0.01131 0.04704 0.01085 12 4ZZ 0.14538 0.03476 0.09006 0.00267 -0.00846 13 4XY -0.05820 -0.04983 0.04534 -0.00275 0.05753 14 4XZ -0.33870 -0.38557 -0.05046 -0.14924 0.19319 15 4YZ -0.35242 0.02238 -0.02759 0.16570 0.12888 16 2 C 1S 0.03226 0.00013 0.01331 0.03131 0.03647 17 2S 0.60747 0.04139 0.23120 0.44646 0.72829 18 2PX -0.08778 -0.08209 0.07071 -0.03739 -0.14229 19 2PY -0.01297 -0.00555 0.17122 -0.01095 0.03361 20 2PZ -0.11176 0.11601 -0.01044 -0.01717 0.05245 21 3S -3.48973 0.09539 -1.22995 -3.64246 -4.45443 22 3PX 1.94919 0.02332 1.03486 2.50734 2.96081 23 3PY -1.50919 0.06360 -0.51807 -0.85467 -1.81337 24 3PZ 0.33919 -0.01906 0.23172 0.34267 0.36155 25 4XX 0.04892 -0.10294 -0.01890 0.02603 -0.03657 26 4YY 0.09657 0.04779 -0.01211 -0.04680 -0.01131 27 4ZZ -0.14468 0.03677 0.08978 -0.00346 0.00903 28 4XY -0.05725 0.04908 -0.04559 -0.00177 0.05733 29 4XZ -0.33571 0.39069 0.04912 -0.14851 0.19389 30 4YZ 0.35002 0.02012 -0.02765 -0.16692 -0.12716 31 3 C 1S -0.01959 0.00635 -0.01676 -0.01440 -0.03972 32 2S -0.35544 0.07379 -0.42528 -0.35986 -0.48956 33 2PX 0.08187 -0.02116 0.07259 0.15776 0.04380 34 2PY -0.02992 0.03847 -0.20548 -0.12164 0.05234 35 2PZ -0.00127 0.11238 0.05610 -0.06554 -0.00933 36 3S 2.54197 -0.29520 1.52925 2.29662 4.52827 37 3PX -0.39192 0.08720 0.16618 0.68153 -0.71740 38 3PY 1.44605 -0.34176 2.46471 1.95808 2.12373 39 3PZ -0.08863 0.05256 -0.42944 -0.07465 -0.17622 40 4XX -0.06192 0.07610 -0.10577 0.04470 -0.00243 41 4YY 0.03699 -0.05736 -0.07356 0.05186 0.05170 42 4ZZ 0.02574 -0.01638 0.20006 -0.09830 -0.03602 43 4XY 0.05160 -0.01428 0.06192 0.01283 -0.02101 44 4XZ 0.10706 -0.25943 0.04938 -0.04250 -0.07300 45 4YZ 0.09126 -0.36767 -0.18996 0.32599 0.05576 46 4 C 1S 0.01973 0.00612 -0.01669 0.01452 0.03973 47 2S 0.35711 0.06945 -0.42311 0.36263 0.49014 48 2PX -0.08217 -0.01929 0.06993 -0.15712 -0.04448 49 2PY -0.03130 -0.03831 0.20518 -0.12424 0.05204 50 2PZ -0.00293 -0.11246 -0.05654 -0.06508 -0.00918 51 3S -2.54888 -0.26066 1.51557 -2.30721 -4.52961 52 3PX 0.37994 0.07908 0.18052 -0.69897 0.70294 53 3PY 1.45554 0.32172 -2.45084 1.96959 2.12802 54 3PZ -0.08988 -0.05111 0.42915 -0.07793 -0.17655 55 4XX 0.06249 0.07493 -0.10508 -0.04402 0.00221 56 4YY -0.03708 -0.05671 -0.07478 -0.05113 -0.05213 57 4ZZ -0.02621 -0.01586 0.20058 0.09670 0.03670 58 4XY 0.05267 0.01448 -0.06205 0.01344 -0.02159 59 4XZ 0.11196 0.26016 -0.04792 -0.04014 -0.07272 60 4YZ -0.09566 -0.36480 -0.19271 -0.32489 -0.05563 61 5 H 1S 0.22729 0.01904 -0.22343 0.27539 0.33999 62 2S 0.53398 -0.05632 -0.26959 0.63964 0.84985 63 6 H 1S -0.22716 0.02335 -0.22503 -0.27387 -0.33996 64 2S -0.53583 -0.04684 -0.27350 -0.63774 -0.84936 65 7 H 1S 0.07243 -0.04927 0.41687 0.24915 0.01231 66 2S 0.26015 -0.11524 0.88010 0.53958 0.28002 67 8 H 1S -0.07311 -0.04794 0.41515 -0.25197 -0.01179 68 2S -0.26227 -0.11126 0.87662 -0.54580 -0.27919 69 9 C 1S -0.01429 -0.01736 0.01855 0.02552 -0.12521 70 2S -0.10149 -0.22524 0.24288 0.45006 -1.40272 71 2PX 0.11068 -0.07262 0.04216 0.15143 0.07507 72 2PY -0.03447 0.02082 -0.19638 0.02056 -0.04135 73 2PZ 0.06471 -0.03446 0.05403 0.01897 -0.00626 74 3S 1.45108 0.60044 -0.96297 -0.38100 6.70467 75 3PX 0.33537 0.24433 -0.81872 -0.10810 0.63035 76 3PY 0.24222 -0.06565 0.71688 -0.14203 -0.84237 77 3PZ -0.45194 0.35436 -0.81401 -0.17627 -0.88707 78 4XX -0.03874 0.06995 -0.14112 0.19170 -0.03649 79 4YY 0.09657 -0.06624 -0.00556 -0.18359 0.08877 80 4ZZ -0.06089 -0.01418 0.17846 0.03024 -0.09459 81 4XY 0.00474 -0.05808 0.25597 0.00701 0.07043 82 4XZ -0.14146 -0.02613 0.30030 0.14654 0.11134 83 4YZ -0.17303 -0.08400 0.07473 0.31674 -0.08154 84 10 H 1S 0.00693 -0.15793 0.23968 0.09810 -0.32213 85 2S 0.16247 -0.17657 0.25056 0.19223 -0.20593 86 11 H 1S -0.08958 -0.04182 -0.12868 0.04047 -0.58354 87 2S -0.24683 0.07570 -0.36651 -0.04116 -0.53244 88 12 C 1S 0.01396 -0.01727 0.01831 -0.02564 0.12517 89 2S 0.09678 -0.22291 0.23874 -0.45201 1.40239 90 2PX -0.11204 -0.07077 0.03954 -0.15200 -0.07390 91 2PY -0.03617 -0.02117 0.19687 0.01801 -0.04255 92 2PZ 0.06537 0.03365 -0.05373 0.01927 -0.00628 93 3S -1.44035 0.60777 -0.95666 0.38750 -6.70266 94 3PX -0.33171 0.24914 -0.81224 0.11526 -0.62305 95 3PY 0.24244 0.06122 -0.72453 -0.13584 -0.84782 96 3PZ -0.45991 -0.34925 0.81242 -0.18183 -0.88685 97 4XX 0.03997 0.06837 -0.13869 -0.19071 0.03387 98 4YY -0.09756 -0.06357 -0.00806 0.18374 -0.08652 99 4ZZ 0.06039 -0.01502 0.17825 -0.03165 0.09494 100 4XY 0.00735 0.05948 -0.25727 0.00502 0.07121 101 4XZ -0.14209 0.02954 -0.30047 0.15080 0.11029 102 4YZ 0.17045 -0.08709 0.07016 -0.31580 0.08248 103 13 H 1S -0.01008 -0.15684 0.23884 -0.09968 0.32205 104 2S -0.16614 -0.17341 0.24865 -0.19390 0.20586 105 14 H 1S 0.08917 -0.04197 -0.12927 -0.03944 0.58369 106 2S 0.24902 0.07359 -0.36652 0.04382 0.53209 76 77 78 79 80 V V V V V Eigenvalues -- 1.72750 1.85286 1.86116 1.90203 1.93359 1 1 C 1S -0.00384 -0.01488 0.02209 0.01170 0.00577 2 2S 0.15207 0.02200 0.16901 0.33521 -0.16850 3 2PX 0.05330 0.02995 0.10139 -0.19344 0.07555 4 2PY -0.15593 0.04057 -0.10282 0.01081 0.19381 5 2PZ 0.00051 0.02153 -0.01052 0.04153 -0.04708 6 3S -0.04414 0.33637 -2.38970 -0.41953 0.45764 7 3PX -0.18599 0.09734 0.91070 -0.13527 -0.03374 8 3PY 0.11322 0.13342 1.17079 -0.29156 -0.14149 9 3PZ 0.05092 -0.10248 -0.21174 0.07503 0.03995 10 4XX 0.17031 0.22362 -0.04211 -0.14792 0.22855 11 4YY -0.31972 -0.05901 -0.05849 -0.20295 -0.19382 12 4ZZ 0.16036 -0.17243 0.02089 0.44578 -0.04152 13 4XY -0.11067 0.21231 -0.08991 -0.05749 0.09761 14 4XZ -0.04606 -0.06532 -0.02668 0.11504 -0.06823 15 4YZ 0.05883 -0.15265 0.04580 0.01552 -0.03011 16 2 C 1S -0.00393 -0.01501 -0.02200 0.01171 -0.00579 17 2S 0.14984 0.02104 -0.16908 0.33512 0.16927 18 2PX 0.05262 0.02945 -0.10059 -0.19331 -0.07722 19 2PY 0.15633 -0.04139 -0.10303 -0.01276 0.19331 20 2PZ -0.00069 -0.02157 -0.01033 -0.04140 -0.04714 21 3S -0.03194 0.35217 2.38770 -0.41942 -0.45741 22 3PX -0.19406 0.09337 -0.92078 -0.13667 0.03534 23 3PY -0.10973 -0.12440 1.16357 0.29058 -0.14154 24 3PZ -0.05182 0.10069 -0.21200 -0.07478 0.04060 25 4XX 0.16884 0.22715 0.04224 -0.14833 -0.22928 26 4YY -0.31814 -0.06167 0.05744 -0.20243 0.19454 27 4ZZ 0.16036 -0.17273 -0.02000 0.44569 0.04171 28 4XY 0.11507 -0.21047 -0.08836 0.05777 0.09277 29 4XZ 0.04492 0.06638 -0.02671 -0.11490 -0.06854 30 4YZ 0.05956 -0.15222 -0.04458 0.01423 0.02972 31 3 C 1S 0.00276 -0.01421 0.01578 0.02760 -0.00179 32 2S 0.28267 -0.01442 0.04545 0.24798 -0.31051 33 2PX -0.17407 0.01588 0.03532 0.00093 0.13047 34 2PY 0.02790 -0.05957 -0.12418 0.01172 -0.03075 35 2PZ -0.00234 0.02281 -0.02257 -0.00995 0.03580 36 3S -0.68956 0.16301 -1.61178 -0.90531 0.49311 37 3PX 0.41776 -0.17152 0.08645 0.49968 -0.32042 38 3PY -0.37974 -0.23524 -1.53259 -0.63502 0.52261 39 3PZ 0.11404 -0.23564 0.28809 0.13124 -0.12247 40 4XX -0.14206 -0.22978 -0.08212 -0.20959 0.29473 41 4YY -0.00271 0.29289 0.34015 0.01659 -0.26453 42 4ZZ 0.13086 -0.07986 -0.24590 0.25326 -0.05235 43 4XY 0.31401 0.03836 -0.23325 -0.09804 -0.28908 44 4XZ -0.06389 0.21785 -0.10430 0.07561 0.17948 45 4YZ 0.00593 -0.26917 0.10031 -0.01024 -0.11712 46 4 C 1S 0.00265 -0.01431 -0.01568 0.02762 0.00181 47 2S 0.28143 -0.01481 -0.04547 0.24796 0.31083 48 2PX -0.17384 0.01533 -0.03457 0.00109 -0.12983 49 2PY -0.02951 0.05883 -0.12478 -0.01186 -0.03164 50 2PZ 0.00235 -0.02308 -0.02242 0.00986 0.03572 51 3S -0.67616 0.17305 1.61059 -0.90599 -0.49361 52 3PX 0.41241 -0.17429 -0.07312 0.49445 0.31596 53 3PY 0.37782 0.22295 -1.53499 0.63846 0.52614 54 3PZ -0.11366 0.23839 0.28599 -0.13102 -0.12233 55 4XX -0.13783 -0.22814 0.08721 -0.21047 -0.29134 56 4YY -0.00670 0.28929 -0.34541 0.01713 0.26122 57 4ZZ 0.13069 -0.07803 0.24607 0.25356 0.05237 58 4XY -0.31516 -0.04470 -0.22935 0.09622 -0.29404 59 4XZ 0.06407 -0.21675 -0.10128 -0.07589 0.17866 60 4YZ 0.00652 -0.27218 -0.09885 -0.01096 0.11818 61 5 H 1S 0.00250 -0.33064 -0.00550 0.25271 -0.23014 62 2S 0.07307 -0.05301 -0.32322 0.12451 0.02254 63 6 H 1S 0.00365 -0.33101 0.00756 0.25207 0.22923 64 2S 0.07568 -0.05101 0.32345 0.12429 -0.02257 65 7 H 1S -0.05099 -0.34048 -0.44045 -0.08182 0.24956 66 2S -0.04315 -0.06145 -0.34669 -0.14481 0.08393 67 8 H 1S -0.05141 -0.33684 0.44293 -0.08101 -0.25041 68 2S -0.04270 -0.05888 0.34714 -0.14476 -0.08417 69 9 C 1S -0.01647 0.00157 0.03386 -0.04075 -0.03510 70 2S -0.19696 0.09616 0.61458 -0.15635 0.14368 71 2PX 0.11238 0.00187 0.06617 -0.04696 0.20452 72 2PY 0.25877 0.05047 -0.05404 -0.04684 0.09067 73 2PZ -0.01601 0.02262 -0.03706 -0.04607 -0.02288 74 3S 0.67130 -0.35234 -2.67265 1.13142 0.78832 75 3PX 0.18750 -0.13438 -1.01968 0.43979 -0.15230 76 3PY -0.22153 -0.00653 0.64386 0.31832 -0.18845 77 3PZ 0.21033 -0.75662 0.20193 -0.10401 -0.09350 78 4XX -0.27688 0.20078 -0.29732 0.24855 -0.17520 79 4YY 0.26052 -0.07910 0.16957 -0.40243 0.02777 80 4ZZ 0.02957 -0.14342 0.10005 0.16599 0.14003 81 4XY -0.17905 -0.20725 0.18482 -0.12087 -0.25331 82 4XZ 0.01346 -0.02531 0.28236 -0.00302 0.17168 83 4YZ 0.02425 0.21509 -0.22329 -0.06041 0.03270 84 10 H 1S -0.12656 0.27366 0.17211 -0.19089 -0.16334 85 2S -0.11735 0.26600 0.08026 -0.00501 0.05661 86 11 H 1S -0.02314 -0.18116 0.00998 -0.26517 -0.22412 87 2S 0.08755 -0.11101 -0.04671 0.05515 -0.01523 88 12 C 1S -0.01688 0.00139 -0.03388 -0.04078 0.03501 89 2S -0.20162 0.09267 -0.61500 -0.15610 -0.14314 90 2PX 0.11466 0.00191 -0.06557 -0.04723 -0.20517 91 2PY -0.25772 -0.05101 -0.05428 0.04627 0.08929 92 2PZ 0.01612 -0.02293 -0.03681 0.04605 -0.02272 93 3S 0.69264 -0.33641 2.67496 1.13155 -0.78781 94 3PX 0.18740 -0.12691 1.01540 0.44274 0.15436 95 3PY 0.22582 0.00905 0.65253 -0.31416 -0.18738 96 3PZ -0.20748 0.75687 0.19510 0.10405 -0.09394 97 4XX -0.27976 0.19997 0.29262 0.24678 0.17913 98 4YY 0.26365 -0.07779 -0.16628 -0.40068 -0.03229 99 4ZZ 0.02915 -0.14366 -0.09850 0.16600 -0.13960 100 4XY 0.17365 0.21143 0.18698 0.12737 -0.25130 101 4XZ -0.01409 0.02589 0.28029 0.00383 0.17199 102 4YZ 0.02340 0.21763 0.22375 -0.06031 -0.03195 103 13 H 1S -0.12750 0.27218 -0.17453 -0.19109 0.16280 104 2S -0.11819 0.26537 -0.08269 -0.00482 -0.05656 105 14 H 1S -0.02511 -0.18078 -0.00830 -0.26509 0.22375 106 2S 0.08585 -0.11010 0.04799 0.05546 0.01552 81 82 83 84 85 V V V V V Eigenvalues -- 1.94365 2.00719 2.03645 2.05491 2.18137 1 1 C 1S -0.01268 -0.01246 0.00362 0.00133 0.03141 2 2S 0.10331 -0.05586 0.04788 0.28277 0.54319 3 2PX 0.06736 0.02851 -0.08478 -0.10367 -0.25696 4 2PY -0.10619 -0.08176 -0.06832 -0.13985 0.06568 5 2PZ -0.00953 0.01977 0.01136 0.00505 -0.02646 6 3S 0.27786 -0.44084 0.81465 -0.33551 -1.71766 7 3PX 0.05595 -0.02257 -0.75922 0.09457 1.10021 8 3PY 0.26310 0.08887 0.01428 0.12034 0.63885 9 3PZ -0.08285 -0.00222 0.09890 -0.03833 -0.26573 10 4XX 0.34122 0.15029 -0.19913 0.07085 -0.15886 11 4YY -0.19604 -0.12074 0.00073 -0.21902 0.00502 12 4ZZ -0.13936 -0.11530 0.23233 0.15390 0.22293 13 4XY 0.21015 -0.45328 -0.12225 -0.22402 0.12667 14 4XZ 0.01368 0.08875 -0.00251 -0.04811 0.30454 15 4YZ 0.17333 -0.18831 0.00811 0.25137 -0.09768 16 2 C 1S -0.01263 -0.01245 -0.00362 0.00132 -0.03142 17 2S 0.10342 -0.05557 -0.04822 0.28283 -0.54333 18 2PX 0.06673 0.02785 0.08565 -0.10479 0.25625 19 2PY 0.10646 0.08210 -0.06774 0.13896 0.06761 20 2PZ 0.00952 -0.01971 0.01131 -0.00498 -0.02645 21 3S 0.27452 -0.44335 -0.81512 -0.33656 1.71826 22 3PX 0.06052 -0.02056 0.76014 0.09634 -1.10631 23 3PY -0.26432 -0.08978 0.02009 -0.11945 0.63049 24 3PZ 0.08314 0.00241 0.09831 0.03857 -0.26471 25 4XX 0.34450 0.14382 0.20069 0.06790 0.15721 26 4YY -0.19933 -0.11434 -0.00215 -0.21581 -0.00292 27 4ZZ -0.13951 -0.11531 -0.23246 0.15364 -0.22342 28 4XY -0.20516 0.45582 -0.12105 0.22654 0.12858 29 4XZ -0.01536 -0.08699 -0.00220 0.04582 0.30299 30 4YZ 0.17344 -0.18921 -0.00902 0.25160 0.10129 31 3 C 1S -0.00202 -0.01751 -0.02885 0.00459 -0.02009 32 2S -0.01458 -0.55975 -0.43080 -0.29613 -0.20542 33 2PX 0.08680 -0.19151 0.02846 0.00817 -0.06741 34 2PY -0.07384 -0.23315 -0.15519 -0.16594 -0.11845 35 2PZ 0.00591 -0.02926 0.05128 0.06266 0.03411 36 3S 0.06561 0.96050 1.94828 0.24123 -0.63096 37 3PX -0.20328 0.26223 -0.00641 0.11234 0.10135 38 3PY -0.10653 0.78470 0.85951 0.02081 -0.25159 39 3PZ 0.16648 -0.20208 -0.33119 0.03639 0.26001 40 4XX -0.05172 0.10363 -0.06501 0.04117 0.25486 41 4YY 0.22700 -0.01773 0.30159 0.13044 0.04029 42 4ZZ -0.20284 -0.18486 -0.23662 -0.21048 -0.41745 43 4XY 0.00921 0.17160 0.07441 -0.05664 0.17696 44 4XZ -0.22208 0.14292 0.25954 -0.12166 0.14991 45 4YZ 0.08601 -0.15910 -0.35337 0.09814 0.29940 46 4 C 1S -0.00201 -0.01748 0.02880 0.00462 0.02010 47 2S -0.01503 -0.55930 0.43066 -0.29575 0.20571 48 2PX 0.08642 -0.19337 -0.02692 0.00687 0.06797 49 2PY 0.07469 0.23157 -0.15554 0.16592 -0.11797 50 2PZ -0.00599 0.02936 0.05135 -0.06256 0.03407 51 3S 0.06359 0.95778 -1.94641 0.23873 0.62958 52 3PX -0.20463 0.26864 -0.00091 0.11253 -0.09889 53 3PY 0.10643 -0.78081 0.85721 -0.01891 -0.25082 54 3PZ -0.16669 0.20166 -0.33088 -0.03723 0.26020 55 4XX -0.05106 0.10584 0.06379 0.04056 -0.25718 56 4YY 0.22666 -0.01997 -0.30054 0.13101 -0.03798 57 4ZZ -0.20320 -0.18484 0.23694 -0.21042 0.41728 58 4XY -0.01088 -0.17046 0.07778 0.05583 0.17490 59 4XZ 0.22129 -0.14155 0.25611 0.12134 0.15288 60 4YZ 0.08761 -0.15997 0.35540 0.10025 -0.29849 61 5 H 1S -0.31970 0.20559 0.25282 0.13699 -0.02245 62 2S -0.02080 -0.01943 0.10245 -0.05712 -0.33907 63 6 H 1S -0.32037 0.20555 -0.25351 0.13679 0.02299 64 2S -0.02158 -0.01976 -0.10267 -0.05719 0.33924 65 7 H 1S -0.20287 0.04584 -0.26955 -0.12308 -0.01510 66 2S -0.05279 0.17849 0.24404 -0.01786 -0.04349 67 8 H 1S -0.20291 0.04566 0.26992 -0.12278 0.01499 68 2S -0.05331 0.17810 -0.24324 -0.01809 0.04293 69 9 C 1S -0.02408 0.00918 -0.03649 0.00396 0.01624 70 2S 0.32032 0.29439 -0.33617 -0.18568 0.15082 71 2PX 0.08033 -0.00259 0.04034 -0.02377 0.01927 72 2PY -0.11263 -0.19437 -0.04069 0.06040 0.07700 73 2PZ -0.08531 0.01507 0.03343 0.02253 0.00838 74 3S -0.09255 -0.54886 1.84540 0.10814 -0.77932 75 3PX 0.01690 -0.42371 0.61840 0.25217 -0.26374 76 3PY -0.02257 0.39065 -0.23100 -0.00987 0.21769 77 3PZ 0.71422 -0.45549 0.12926 -0.19290 -0.11236 78 4XX 0.00647 0.11018 -0.09120 0.28994 0.07516 79 4YY -0.21838 -0.13029 -0.14916 -0.02273 -0.03747 80 4ZZ 0.14727 0.02796 0.25913 -0.26311 -0.03664 81 4XY 0.14731 -0.01040 0.01287 0.22869 -0.25411 82 4XZ 0.09769 -0.08701 -0.01467 0.06912 -0.05598 83 4YZ -0.29821 -0.23282 0.26904 0.39257 -0.20980 84 10 H 1S -0.28506 0.12108 -0.39668 0.21135 0.12354 85 2S -0.13263 0.18240 -0.08704 -0.00652 0.07173 86 11 H 1S 0.04821 -0.12990 0.08763 0.10633 -0.15920 87 2S 0.12811 -0.17365 -0.00689 0.03264 -0.01737 88 12 C 1S -0.02414 0.00925 0.03652 0.00408 -0.01627 89 2S 0.32113 0.29485 0.33666 -0.18465 -0.15110 90 2PX 0.07984 -0.00428 -0.04006 -0.02330 -0.01985 91 2PY 0.11315 0.19436 -0.04082 -0.06070 0.07669 92 2PZ 0.08546 -0.01510 0.03339 -0.02256 0.00836 93 3S -0.09324 -0.55237 -1.84710 0.10314 0.78045 94 3PX 0.01508 -0.42170 -0.61766 0.25113 0.26237 95 3PY 0.02304 -0.39499 -0.23633 0.01052 0.21986 96 3PZ -0.71373 0.45496 0.12917 0.19317 -0.11178 97 4XX 0.00796 0.11001 0.09053 0.29314 -0.07130 98 4YY -0.21994 -0.13013 0.14988 -0.02592 0.03365 99 4ZZ 0.14722 0.02799 -0.25928 -0.26312 0.03664 100 4XY -0.14466 0.01259 0.01265 -0.22588 -0.25493 101 4XZ -0.09626 0.08890 -0.01193 -0.07178 -0.05842 102 4YZ -0.29962 -0.23211 -0.26962 0.39133 0.20959 103 13 H 1S -0.28511 0.12123 0.39673 0.21214 -0.12345 104 2S -0.13215 0.18242 0.08723 -0.00625 -0.07172 105 14 H 1S 0.04743 -0.12975 -0.08763 0.10642 0.15881 106 2S 0.12785 -0.17366 0.00655 0.03267 0.01743 86 87 88 89 90 V V V V V Eigenvalues -- 2.18779 2.22653 2.23831 2.32807 2.38333 1 1 C 1S 0.01671 -0.00047 0.01175 -0.01766 0.00616 2 2S 0.31295 -0.23378 0.16437 -0.10376 0.04339 3 2PX 0.01425 0.12098 -0.00748 0.06684 -0.12809 4 2PY -0.19829 0.03226 -0.11877 -0.09781 0.12992 5 2PZ 0.05005 -0.01292 -0.00658 -0.07978 0.02852 6 3S -0.51461 0.66747 -0.54019 0.11674 0.43285 7 3PX 0.54681 -0.60481 0.35935 0.05331 0.02814 8 3PY 0.29585 -0.08640 -0.00733 -0.28296 -0.31967 9 3PZ 0.06563 -0.04210 -0.47580 -0.04146 0.11935 10 4XX 0.01322 0.16449 0.02844 0.08654 0.01491 11 4YY -0.30394 -0.14940 -0.00315 0.08536 0.03610 12 4ZZ 0.33446 -0.04435 -0.01388 -0.19882 0.08221 13 4XY 0.19456 -0.02152 0.13272 0.02948 0.27419 14 4XZ -0.16133 0.21499 0.43710 0.29051 -0.21038 15 4YZ -0.24167 0.00679 0.41194 -0.23894 0.10296 16 2 C 1S 0.01666 0.00046 0.01182 0.01765 -0.00630 17 2S 0.31221 0.23366 0.16475 0.10358 -0.04402 18 2PX 0.01271 -0.12151 -0.00840 -0.06617 0.12639 19 2PY 0.19849 0.03107 0.11833 -0.09853 0.13055 20 2PZ -0.05019 -0.01277 0.00667 -0.07974 0.02876 21 3S -0.50958 -0.66859 -0.54383 -0.11586 -0.42207 22 3PX 0.54592 0.60527 0.36180 -0.05172 -0.03056 23 3PY -0.28948 -0.08038 0.00886 -0.28330 -0.32216 24 3PZ -0.06674 -0.04092 0.47637 -0.04168 0.11946 25 4XX 0.01579 -0.16426 0.03046 -0.08677 -0.01644 26 4YY -0.30641 0.14977 -0.00559 -0.08479 -0.03271 27 4ZZ 0.33449 0.04370 -0.01355 0.19850 -0.08378 28 4XY -0.19146 -0.02407 -0.13233 0.02981 0.27484 29 4XZ 0.16437 0.21345 -0.44123 0.28880 -0.21072 30 4YZ -0.23989 -0.00331 0.40844 0.24142 -0.10412 31 3 C 1S -0.00023 -0.00586 -0.00569 0.03137 -0.00831 32 2S -0.21241 -0.05479 -0.11335 0.17112 -0.18578 33 2PX 0.27821 -0.03631 0.08581 0.09006 -0.04899 34 2PY -0.04715 0.05043 0.00183 0.00630 -0.05311 35 2PZ 0.02714 0.03952 0.00819 0.05117 -0.01482 36 3S 0.76739 1.07875 0.54988 -1.08956 0.18588 37 3PX -0.22260 -0.22494 0.17595 0.12330 0.10277 38 3PY 0.55715 0.47173 0.40076 -0.47812 0.32730 39 3PZ -0.03277 0.01465 -0.38275 0.11964 -0.13065 40 4XX 0.09657 0.00543 0.11514 -0.27281 0.25795 41 4YY 0.01082 0.12412 -0.15915 -0.01924 -0.22909 42 4ZZ -0.02095 -0.07185 0.07171 0.33583 -0.06271 43 4XY -0.10248 -0.29911 -0.00588 0.13335 0.27777 44 4XZ 0.17606 -0.00081 -0.01819 0.37007 -0.24737 45 4YZ 0.00661 0.25199 -0.38999 0.24791 -0.01167 46 4 C 1S -0.00026 0.00585 -0.00571 -0.03133 0.00853 47 2S -0.21278 0.05483 -0.11339 -0.17100 0.18691 48 2PX 0.27803 0.03535 0.08553 -0.09032 0.04917 49 2PY 0.04940 0.05069 -0.00126 0.00565 -0.05222 50 2PZ -0.02702 0.03956 -0.00831 0.05114 -0.01449 51 3S 0.77157 -1.07898 0.54923 1.08814 -0.19615 52 3PX -0.21833 0.22304 0.17819 -0.11945 -0.11150 53 3PY -0.56124 0.47367 -0.39872 -0.47810 0.33399 54 3PZ 0.03391 0.01550 0.38234 0.11933 -0.13095 55 4XX 0.09479 -0.00138 0.11564 0.27082 -0.26201 56 4YY 0.01216 -0.12843 -0.15906 0.02096 0.23139 57 4ZZ -0.02043 0.07197 0.07111 -0.33559 0.06408 58 4XY 0.10286 -0.29806 0.00922 0.13554 0.27356 59 4XZ -0.17600 0.00169 0.02132 0.37201 -0.24768 60 4YZ 0.00351 -0.25295 -0.38882 -0.24479 0.00716 61 5 H 1S -0.15810 0.01743 0.00934 -0.04543 -0.14144 62 2S -0.14154 0.12585 -0.11855 0.06040 0.10184 63 6 H 1S -0.15757 -0.01656 0.00878 0.04560 0.14061 64 2S -0.14064 -0.12593 -0.11921 -0.06025 -0.10084 65 7 H 1S 0.02645 -0.02981 0.09446 0.04713 0.17950 66 2S 0.16545 0.08439 0.10549 -0.08619 0.05537 67 8 H 1S 0.02639 0.02986 0.09456 -0.04709 -0.17970 68 2S 0.16602 -0.08445 0.10524 0.08585 -0.05748 69 9 C 1S 0.01189 -0.03456 0.00959 0.05443 0.01759 70 2S -0.14427 -0.09167 -0.17698 0.17335 -0.03320 71 2PX -0.07465 0.08979 -0.07993 -0.08917 -0.01675 72 2PY -0.00099 -0.07302 -0.00225 0.07810 0.04350 73 2PZ 0.01261 0.03275 0.02675 0.07341 0.05746 74 3S -0.34043 1.19144 -0.06443 -1.76017 -0.15204 75 3PX 0.05103 0.65024 -0.05721 -0.51888 -0.05165 76 3PY -0.19430 -0.29253 0.06367 0.48528 0.16619 77 3PZ 0.24969 -0.18142 -0.38194 0.45618 0.15813 78 4XX -0.05347 -0.21696 0.06490 -0.08370 -0.30956 79 4YY 0.26190 0.02090 0.20024 -0.28248 -0.12288 80 4ZZ -0.20302 0.16122 -0.21755 0.41704 0.48095 81 4XY 0.23491 0.09145 -0.05796 0.10120 0.32506 82 4XZ -0.31766 -0.57935 -0.10078 0.25267 -0.06949 83 4YZ -0.22355 0.15449 -0.15761 -0.08572 -0.12130 84 10 H 1S 0.05758 -0.26121 0.21040 -0.14977 -0.28912 85 2S -0.11510 0.12321 0.02734 -0.06278 0.04741 86 11 H 1S 0.25432 0.34620 -0.09136 0.06239 0.20058 87 2S 0.06110 -0.02161 -0.03735 0.01439 -0.11656 88 12 C 1S 0.01177 0.03454 0.00950 -0.05445 -0.01760 89 2S -0.14579 0.09140 -0.17721 -0.17314 0.03256 90 2PX -0.07478 -0.08924 -0.07975 0.08859 0.01672 91 2PY 0.00048 -0.07377 0.00170 0.07883 0.04293 92 2PZ -0.01252 0.03266 -0.02685 0.07347 0.05732 93 3S -0.33368 -1.18995 -0.06249 1.76071 0.15165 94 3PX 0.05020 -0.64796 -0.05551 0.51509 0.05400 95 3PY 0.19609 -0.29900 -0.06367 0.48927 0.17137 96 3PZ -0.24952 -0.17943 0.38238 0.45617 0.15334 97 4XX -0.04997 0.21667 0.06364 0.08218 0.30221 98 4YY 0.25868 -0.01959 0.20119 0.28336 0.12404 99 4ZZ -0.20320 -0.16218 -0.21732 -0.41648 -0.47472 100 4XY -0.23790 0.09468 0.05695 0.09905 0.32368 101 4XZ 0.31796 -0.57861 0.10390 0.25240 -0.06379 102 4YZ -0.22058 -0.15877 -0.15650 0.08838 0.12597 103 13 H 1S 0.05722 0.26194 0.20980 0.14948 0.28389 104 2S -0.11562 -0.12277 0.02766 0.06281 -0.04687 105 14 H 1S 0.25335 -0.34738 -0.09074 -0.06220 -0.19414 106 2S 0.06102 0.02115 -0.03731 -0.01430 0.11712 91 92 93 94 95 V V V V V Eigenvalues -- 2.38947 2.52020 2.53022 2.55994 2.60918 1 1 C 1S -0.01100 0.02561 -0.03716 0.01871 0.09934 2 2S -0.05744 0.14966 -0.06778 0.05981 0.39066 3 2PX -0.04568 0.00074 0.02361 0.13727 0.08136 4 2PY 0.02848 -0.03722 -0.18837 -0.13286 0.16822 5 2PZ -0.01921 -0.01641 0.07650 0.03234 -0.02691 6 3S 0.85687 -0.91593 1.09245 -0.97310 -4.55808 7 3PX -0.39876 0.51111 -0.42854 0.57176 1.69637 8 3PY 0.17556 -0.06011 -0.50912 -0.01760 1.49445 9 3PZ 0.00313 -0.09832 0.11876 -0.02076 -0.32084 10 4XX 0.18010 -0.25934 -0.22632 -0.25911 -0.17211 11 4YY -0.03299 0.02891 0.39170 0.11975 -0.50827 12 4ZZ -0.12716 0.26685 -0.20316 0.10710 0.68168 13 4XY -0.03011 -0.04436 -0.24302 0.04543 -0.28450 14 4XZ 0.08436 0.27937 -0.08271 -0.31931 0.10580 15 4YZ 0.05039 -0.19027 0.00779 0.50241 0.21035 16 2 C 1S -0.01092 0.02579 0.03706 0.01853 -0.09935 17 2S -0.05688 0.15006 0.06738 0.05939 -0.39063 18 2PX -0.04708 0.00033 -0.02214 0.13614 -0.08287 19 2PY -0.03051 0.03629 -0.18863 0.13466 0.16755 20 2PZ 0.01883 0.01674 0.07638 -0.03252 -0.02692 21 3S 0.86247 -0.92171 -1.08950 -0.96684 4.55917 22 3PX -0.39661 0.51278 0.43119 0.56963 -1.70902 23 3PY -0.17464 0.06121 -0.50629 0.02470 1.48052 24 3PZ -0.00453 0.09887 0.11809 0.02012 -0.32030 25 4XX 0.17983 -0.25901 0.23058 -0.25888 0.17662 26 4YY -0.03197 0.02759 -0.39489 0.12064 0.50393 27 4ZZ -0.12613 0.26801 0.20196 0.10589 -0.68177 28 4XY 0.02838 0.04074 -0.23701 -0.04873 -0.28771 29 4XZ -0.08214 -0.27789 -0.08082 0.31555 0.10672 30 4YZ 0.05100 -0.19243 -0.00626 0.50469 -0.20996 31 3 C 1S 0.01670 -0.06061 0.03107 -0.05011 0.04449 32 2S 0.10279 -0.20297 -0.02823 -0.21019 0.21849 33 2PX -0.01383 -0.04348 0.26950 0.02340 -0.13319 34 2PY -0.02997 0.06275 -0.05848 0.05797 -0.03858 35 2PZ -0.02551 -0.06602 0.05085 0.05646 -0.01006 36 3S -0.82066 2.01733 -0.17049 1.75324 -2.67964 37 3PX -0.47655 -0.25576 0.20611 0.05339 -0.29635 38 3PY -0.61365 0.79501 0.07440 0.95365 -1.37062 39 3PZ 0.04421 -0.15512 0.04186 -0.06394 0.07596 40 4XX -0.01024 0.05882 -0.09694 0.11883 0.00127 41 4YY -0.12412 0.41763 0.05840 0.15888 -0.25088 42 4ZZ 0.09980 -0.50344 0.13094 -0.29117 0.33025 43 4XY -0.02087 -0.21996 0.05989 0.08887 -0.19933 44 4XZ 0.02397 -0.13910 -0.35792 0.54801 -0.06481 45 4YZ -0.17289 -0.24540 0.04555 0.06145 0.03978 46 4 C 1S 0.01665 -0.06075 -0.03089 -0.05008 -0.04447 47 2S 0.10044 -0.20286 0.02828 -0.21040 -0.21825 48 2PX -0.01466 -0.04421 -0.26914 0.02452 0.13343 49 2PY 0.03065 -0.06334 -0.06021 -0.05760 -0.03750 50 2PZ 0.02570 0.06624 0.05043 -0.05661 -0.00996 51 3S -0.82003 2.01808 0.16509 1.75450 2.67851 52 3PX -0.47915 -0.25016 -0.20643 0.06191 0.30677 53 3PY 0.60590 -0.79655 0.07424 -0.95421 -1.36720 54 3PZ -0.04267 0.15508 0.04127 0.06368 0.07589 55 4XX -0.00720 0.05649 0.09574 0.11971 0.00178 56 4YY -0.12715 0.42036 -0.05875 0.15799 0.24770 57 4ZZ 0.09944 -0.50421 -0.12929 -0.29109 -0.33020 58 4XY 0.01804 0.21699 0.06078 -0.08958 -0.20125 59 4XZ -0.01932 0.13984 -0.35933 -0.54784 -0.06384 60 4YZ -0.17316 -0.24442 -0.04725 0.05724 -0.04050 61 5 H 1S -0.06419 0.16527 0.16248 0.06028 0.26598 62 2S 0.07530 -0.13119 0.10124 -0.14111 -0.55695 63 6 H 1S -0.06623 0.16456 -0.16302 0.06037 -0.26612 64 2S 0.07662 -0.13182 -0.10091 -0.14056 0.55709 65 7 H 1S -0.01169 -0.30518 -0.00052 -0.06823 0.13935 66 2S -0.17455 0.25787 0.03702 0.25980 -0.25065 67 8 H 1S -0.00907 -0.30520 0.00153 -0.06838 -0.13928 68 2S -0.17386 0.25768 -0.03753 0.26001 0.25026 69 9 C 1S -0.00114 0.04194 0.03233 0.02562 0.04409 70 2S -0.06152 0.11249 -0.05898 0.16552 0.13617 71 2PX 0.02540 -0.10760 -0.08990 -0.09166 -0.06181 72 2PY 0.05162 -0.03700 0.04348 -0.12005 0.11804 73 2PZ 0.00826 0.04714 0.06198 0.01825 0.03561 74 3S -0.00174 -1.12406 -0.44690 -0.84739 -1.92632 75 3PX 0.30173 -0.61975 -0.26075 -0.51380 -0.36948 76 3PY -0.38263 -0.23403 -0.15338 0.04140 0.54708 77 3PZ 0.40568 0.25489 0.00732 -0.06221 0.35192 78 4XX -0.20978 -0.40126 -0.16130 -0.20630 0.14761 79 4YY -0.24767 0.17273 -0.14565 -0.01200 -0.25372 80 4ZZ 0.46514 0.27084 0.41024 0.22358 0.16914 81 4XY 0.22014 -0.09932 -0.55693 -0.12178 0.02799 82 4XZ -0.47078 0.13548 -0.05867 -0.02500 0.04077 83 4YZ 0.34234 0.06230 -0.13921 -0.06343 -0.21267 84 10 H 1S -0.40533 -0.08184 -0.17943 -0.02641 0.00600 85 2S 0.02603 -0.00329 0.11065 0.09854 -0.02339 86 11 H 1S 0.48672 0.09972 -0.13963 -0.00085 0.01882 87 2S 0.05003 -0.08286 0.07014 -0.11568 0.08878 88 12 C 1S -0.00082 0.04181 -0.03244 0.02566 -0.04407 89 2S -0.06174 0.11277 0.05896 0.16521 -0.13644 90 2PX 0.02544 -0.10745 0.08980 -0.09284 0.06076 91 2PY -0.05213 0.03622 0.04425 0.11944 0.11845 92 2PZ -0.00901 -0.04690 0.06216 -0.01836 0.03564 93 3S -0.00598 -1.12248 0.44941 -0.84684 1.92666 94 3PX 0.29728 -0.62029 0.26325 -0.51395 0.36507 95 3PY 0.38335 0.22844 -0.15224 -0.04434 0.55030 96 3PZ -0.40790 -0.25489 0.00848 0.06238 0.35160 97 4XX -0.21119 -0.40165 0.17014 -0.20855 -0.14796 98 4YY -0.25268 0.17441 0.13722 -0.01020 0.25410 99 4ZZ 0.47230 0.26913 -0.41087 0.22427 -0.16905 100 4XY -0.22438 0.09165 -0.55703 0.12133 0.02417 101 4XZ 0.46800 -0.13623 -0.05902 0.02545 0.03893 102 4YZ 0.34396 0.06154 0.13825 -0.06310 0.21323 103 13 H 1S -0.40898 -0.08104 0.17977 -0.02676 -0.00605 104 2S 0.02664 -0.00362 -0.11048 0.09879 0.02312 105 14 H 1S 0.48934 0.10035 0.13933 -0.00113 -0.01879 106 2S 0.04873 -0.08312 -0.07015 -0.11555 -0.08863 96 97 98 99 100 V V V V V Eigenvalues -- 2.67927 2.69190 2.74443 2.94600 3.17495 1 1 C 1S -0.04299 0.02465 0.02477 0.00566 -0.06886 2 2S -0.17519 -0.14684 -0.12653 0.13336 0.12440 3 2PX -0.12361 0.37686 0.23984 -0.30404 -0.09626 4 2PY 0.13729 -0.31655 -0.01263 0.35871 -0.04113 5 2PZ 0.01322 0.00263 -0.03286 -0.01327 0.02561 6 3S 2.09030 -0.94672 -1.05542 -0.01340 2.08207 7 3PX -1.34339 0.45562 0.44210 -0.83164 -0.83493 8 3PY -0.05175 -0.18279 -0.47634 1.51468 -0.76367 9 3PZ 0.14143 -0.05049 -0.03207 -0.18307 0.17192 10 4XX 0.44022 -0.12982 -0.52524 0.62683 -0.35404 11 4YY -0.18193 -0.17719 0.26307 -0.52006 0.48148 12 4ZZ -0.31617 0.25054 0.17402 -0.05173 -0.32928 13 4XY -0.19992 0.44730 0.15441 -0.51434 -0.64756 14 4XZ -0.11675 0.06864 0.11402 0.02411 0.09539 15 4YZ 0.03413 -0.15420 -0.01983 0.11147 -0.10098 16 2 C 1S 0.04311 0.02447 0.02479 -0.00566 0.06885 17 2S 0.17444 -0.14755 -0.12663 -0.13335 -0.12435 18 2PX 0.12436 0.37351 0.23996 0.30117 0.09654 19 2PY 0.14009 0.31850 0.01483 0.36124 -0.04042 20 2PZ 0.01320 -0.00271 0.03290 -0.01332 0.02561 21 3S -2.09456 -0.93776 -1.05596 0.01359 -2.08205 22 3PX 1.34579 0.44757 0.43911 0.81939 0.84104 23 3PY -0.04041 0.18527 0.48058 1.52120 -0.75687 24 3PZ 0.14139 0.04983 0.03201 -0.18323 0.17156 25 4XX -0.43736 -0.12081 -0.52354 -0.61952 0.36314 26 4YY 0.17765 -0.18510 0.26120 0.51269 -0.49046 27 4ZZ 0.31749 0.24913 0.17429 0.05173 0.32915 28 4XY -0.20803 -0.44566 -0.16232 -0.52507 -0.63964 29 4XZ -0.11672 -0.06670 -0.11381 0.02513 0.09442 30 4YZ -0.03616 -0.15431 -0.02093 -0.11122 0.10196 31 3 C 1S -0.05556 -0.04853 0.01035 -0.00075 -0.04236 32 2S -0.03621 0.17426 0.02905 0.20471 0.07120 33 2PX 0.14494 0.26377 0.33589 0.40653 0.19693 34 2PY 0.20001 0.20006 0.08068 0.19739 0.08714 35 2PZ -0.01236 -0.01304 0.02648 0.02099 0.00513 36 3S 2.47469 1.08482 0.24904 0.62013 1.60264 37 3PX 0.07531 0.46247 1.06731 1.32670 -0.20670 38 3PY 0.93378 0.43658 0.05017 -0.00809 0.79230 39 3PZ -0.17292 -0.04044 0.09407 0.26723 -0.12194 40 4XX 0.20925 0.68974 -0.21222 0.12213 0.60761 41 4YY 0.20282 -0.40790 0.35988 0.06073 -0.49078 42 4ZZ -0.37082 -0.37062 -0.02440 -0.08762 -0.19474 43 4XY 0.02971 0.36910 0.71385 0.67312 -0.02672 44 4XZ 0.01054 -0.02251 -0.13985 -0.04629 0.16760 45 4YZ -0.12037 0.02320 -0.00500 0.10204 0.02331 46 4 C 1S 0.05526 -0.04886 0.01040 0.00074 0.04237 47 2S 0.03706 0.17431 0.02887 -0.20467 -0.07119 48 2PX -0.14548 0.26602 0.33625 -0.40806 -0.19769 49 2PY 0.19777 -0.19915 -0.07770 0.19410 0.08559 50 2PZ -0.01217 0.01312 -0.02647 0.02103 0.00521 51 3S -2.46825 1.09756 0.24744 -0.62025 -1.60284 52 3PX -0.08154 0.46657 1.06760 -1.32677 0.20043 53 3PY 0.93050 -0.43731 -0.04125 -0.01879 0.79395 54 3PZ -0.17232 0.04126 -0.09421 0.26730 -0.12195 55 4XX -0.20536 0.69605 -0.20259 -0.13129 -0.60728 56 4YY -0.20513 -0.41192 0.34979 -0.05154 0.49039 57 4ZZ 0.36860 -0.37279 -0.02400 0.08758 0.19482 58 4XY 0.02869 -0.35909 -0.71899 0.67243 -0.03684 59 4XZ 0.00972 0.02203 0.13960 -0.04539 0.16778 60 4YZ 0.12041 0.02272 -0.00377 -0.10241 -0.02202 61 5 H 1S -0.07245 -0.08602 0.15648 0.02811 0.29329 62 2S 0.27439 -0.03641 -0.10994 -0.01451 0.08922 63 6 H 1S 0.07176 -0.08649 0.15640 -0.02816 -0.29329 64 2S -0.27438 -0.03521 -0.10998 0.01446 -0.08917 65 7 H 1S -0.14689 0.20021 -0.17538 -0.03472 0.22475 66 2S 0.24607 -0.02061 0.08351 -0.02731 0.03534 67 8 H 1S 0.14823 0.19941 -0.17527 0.03481 -0.22478 68 2S -0.24628 -0.01936 0.08336 0.02732 -0.03533 69 9 C 1S 0.02145 0.01291 -0.04017 0.00247 -0.04097 70 2S -0.13798 -0.05092 0.06139 -0.00513 -0.03385 71 2PX 0.09971 -0.07698 0.18112 -0.12259 0.11853 72 2PY 0.24729 -0.08488 0.09350 -0.14752 0.06082 73 2PZ 0.05281 0.02001 -0.04117 -0.00251 -0.03271 74 3S 0.26408 -0.13142 0.78671 -0.30388 1.33139 75 3PX 0.54651 -0.08447 0.40394 -0.47973 0.35096 76 3PY 0.71950 0.07985 0.28956 -0.69290 0.00673 77 3PZ 0.03571 -0.11130 -0.15959 -0.06761 -0.17210 78 4XX 0.56355 0.12042 0.18155 -0.33408 -0.04436 79 4YY -0.60412 -0.17917 -0.07295 0.32253 0.07034 80 4ZZ 0.13413 0.13016 -0.18101 0.00166 -0.12531 81 4XY 0.09905 -0.17996 0.34468 -0.15176 0.35418 82 4XZ -0.09790 0.11213 -0.20257 0.08833 -0.04015 83 4YZ -0.35649 0.18100 -0.05427 0.18055 -0.00548 84 10 H 1S -0.06635 -0.01494 0.01272 0.03120 -0.01736 85 2S 0.02656 0.05392 0.02061 0.00326 -0.02259 86 11 H 1S -0.10372 -0.08760 0.07730 0.01835 0.04303 87 2S -0.03947 0.02029 0.02453 -0.00973 -0.14321 88 12 C 1S -0.02132 0.01306 -0.04025 -0.00246 0.04094 89 2S 0.13752 -0.05136 0.06137 0.00514 0.03403 90 2PX -0.10248 -0.07703 0.18176 0.12377 -0.11896 91 2PY 0.24708 0.08277 -0.09164 -0.14653 0.05990 92 2PZ 0.05261 -0.02027 0.04131 -0.00252 -0.03272 93 3S -0.26606 -0.13172 0.78815 0.30366 -1.33132 94 3PX -0.55351 -0.08096 0.40585 0.48535 -0.35084 95 3PY 0.71511 -0.08510 -0.28501 -0.68908 0.00392 96 3PZ 0.03600 0.11079 0.16003 -0.06718 -0.17219 97 4XX -0.56442 0.12153 0.18532 0.33613 0.03943 98 4YY 0.60452 -0.18013 -0.07666 -0.32454 -0.06549 99 4ZZ -0.13315 0.13050 -0.18125 -0.00167 0.12520 100 4XY 0.08953 0.18179 -0.34248 -0.14551 0.35522 101 4XZ -0.10206 -0.11317 0.20293 0.08990 -0.04024 102 4YZ 0.35696 0.17807 -0.05208 -0.17990 0.00529 103 13 H 1S 0.06633 -0.01490 0.01277 -0.03113 0.01736 104 2S -0.02642 0.05389 0.02057 -0.00308 0.02260 105 14 H 1S 0.10304 -0.08811 0.07747 -0.01838 -0.04308 106 2S 0.03958 0.02016 0.02450 0.00971 0.14324 101 102 103 104 105 V V V V V Eigenvalues -- 4.09918 4.16097 4.17206 4.37325 4.38661 1 1 C 1S -0.27955 0.13944 0.17565 0.08589 0.24328 2 2S 1.84301 -0.91108 -0.92821 -0.44227 -1.43536 3 2PX -0.00384 0.10384 -0.15591 -0.14730 -0.11620 4 2PY -0.04556 -0.14477 0.06758 0.10104 -0.06303 5 2PZ 0.00595 0.00228 0.00577 0.00670 0.03075 6 3S 0.62368 -0.41124 -0.88268 -0.78080 -1.70036 7 3PX 0.03352 0.00574 0.25744 0.25153 0.31302 8 3PY 0.02311 0.16209 -0.04516 -0.03254 0.16349 9 3PZ -0.00448 -0.00366 -0.04081 -0.03649 -0.05837 10 4XX -1.12462 0.42621 0.75070 0.44808 1.00339 11 4YY -0.99202 0.60541 0.59664 0.35801 1.16161 12 4ZZ -1.07987 0.55415 0.67186 0.29769 0.90406 13 4XY -0.00465 0.05541 -0.08034 -0.12127 -0.10996 14 4XZ 0.00995 -0.00116 -0.00363 -0.01650 0.01270 15 4YZ -0.02032 -0.02239 0.02352 0.01153 -0.02998 16 2 C 1S -0.27958 -0.13891 0.17605 0.08548 -0.24341 17 2S 1.84323 0.90824 -0.93093 -0.43979 1.43593 18 2PX -0.00423 -0.10308 -0.15510 -0.14630 0.11694 19 2PY 0.04551 -0.14578 -0.06843 -0.10233 -0.06193 20 2PZ -0.00590 0.00228 -0.00577 -0.00663 0.03076 21 3S 0.62364 0.40869 -0.88337 -0.77849 1.70169 22 3PX 0.03379 -0.00634 0.25680 0.25104 -0.31481 23 3PY -0.02287 0.16217 0.04692 0.03483 0.16093 24 3PZ 0.00441 -0.00352 0.04075 0.03640 -0.05846 25 4XX -1.12480 -0.42477 0.75085 0.44470 -1.00251 26 4YY -0.99209 -0.60283 0.59962 0.35770 -1.16368 27 4ZZ -1.07998 -0.55210 0.67345 0.29619 -0.90449 28 4XY 0.00344 0.05730 0.08165 0.12188 -0.10868 29 4XZ -0.00975 -0.00134 0.00339 0.01641 0.01247 30 4YZ -0.02041 0.02243 0.02348 0.01168 0.03005 31 3 C 1S -0.15431 -0.29782 -0.14978 -0.26759 0.05014 32 2S 1.08329 1.85386 0.85470 1.52946 -0.18318 33 2PX 0.09396 0.00874 -0.16043 -0.03627 0.17055 34 2PY 0.06823 -0.04944 -0.06669 -0.14322 0.07414 35 2PZ -0.00086 0.01150 -0.00392 0.01664 0.01551 36 3S 0.22252 0.87107 0.68095 1.81903 -0.47981 37 3PX -0.00207 0.00440 0.24043 -0.06892 -0.25675 38 3PY -0.02917 0.03280 0.14554 0.44745 -0.17237 39 3PZ -0.01185 -0.00621 -0.02042 -0.08175 -0.02364 40 4XX -0.52955 -1.15465 -0.59041 -1.26176 0.25500 41 4YY -0.60130 -1.15895 -0.61090 -1.03238 0.19272 42 4ZZ -0.59646 -1.15567 -0.54904 -1.00177 0.15839 43 4XY 0.04353 -0.03155 -0.15115 -0.00953 0.14846 44 4XZ 0.00965 -0.00202 0.02223 -0.02887 -0.01496 45 4YZ -0.00277 0.00703 -0.03440 0.01914 -0.00302 46 4 C 1S -0.15425 0.29745 -0.15059 -0.26765 -0.04968 47 2S 1.08295 -1.85178 0.85966 1.52965 0.18060 48 2PX 0.09451 -0.00881 -0.16091 -0.03772 -0.17108 49 2PY -0.06748 -0.04932 0.06551 0.14302 0.07252 50 2PZ 0.00087 0.01150 0.00391 -0.01656 0.01554 51 3S 0.22210 -0.86922 0.68371 1.81941 0.47660 52 3PX -0.00223 -0.00405 0.24169 -0.06511 0.25834 53 3PY 0.02930 0.03240 -0.14397 -0.44810 -0.16950 54 3PZ 0.01181 -0.00609 0.02049 0.08154 -0.02383 55 4XX -0.52871 1.15365 -0.59555 -1.26229 -0.25495 56 4YY -0.60173 1.15698 -0.61196 -1.03244 -0.18889 57 4ZZ -0.59625 1.15430 -0.55218 -1.00193 -0.15671 58 4XY -0.04286 -0.03116 0.15140 0.00768 0.14786 59 4XZ -0.00965 -0.00205 -0.02195 0.02870 -0.01495 60 4YZ -0.00283 -0.00714 -0.03456 0.01937 0.00290 61 5 H 1S 0.12886 -0.05306 -0.06413 -0.03161 -0.06769 62 2S -0.24037 0.07153 0.06751 0.04245 0.14263 63 6 H 1S 0.12888 0.05286 -0.06426 -0.03150 0.06775 64 2S -0.24041 -0.07129 0.06779 0.04215 -0.14269 65 7 H 1S 0.07923 0.12066 0.07706 0.08240 -0.02687 66 2S -0.12306 -0.22133 -0.09160 -0.12083 0.00708 67 8 H 1S 0.07923 -0.12048 0.07743 0.08243 0.02673 68 2S -0.12307 0.22110 -0.09215 -0.12085 -0.00690 69 9 C 1S -0.09192 0.10162 -0.27320 0.21518 -0.25010 70 2S 0.56321 -0.44826 1.49030 -1.14758 1.36418 71 2PX 0.04829 -0.04768 -0.01409 0.08863 -0.02139 72 2PY -0.00786 -0.06571 -0.01954 0.02479 0.06168 73 2PZ -0.00274 0.02215 -0.01155 -0.00906 0.02082 74 3S 0.30181 -0.59106 1.05891 -1.36645 1.66103 75 3PX -0.09439 0.02822 -0.00800 -0.27216 -0.00114 76 3PY 0.08576 0.16038 0.09255 -0.05163 -0.12180 77 3PZ -0.07174 -0.04371 0.03906 -0.06524 -0.01078 78 4XX -0.32034 0.24149 -1.00384 0.92883 -0.91271 79 4YY -0.31006 0.37096 -0.91134 0.77915 -1.07376 80 4ZZ -0.35886 0.38216 -1.05772 0.78536 -0.94112 81 4XY 0.04578 -0.07388 0.02968 0.10581 -0.00087 82 4XZ -0.01902 0.03473 -0.02560 -0.04702 -0.00409 83 4YZ 0.00728 0.03462 0.03352 -0.07536 -0.06822 84 10 H 1S 0.06566 -0.01915 0.09785 0.00326 0.02175 85 2S -0.10005 0.17750 -0.32763 0.21272 -0.29357 86 11 H 1S 0.02293 -0.02411 0.08237 -0.04590 0.02852 87 2S -0.15976 0.08177 -0.26742 0.14732 -0.26744 88 12 C 1S -0.09190 -0.10237 -0.27289 0.21558 0.24975 89 2S 0.56318 0.45241 1.48873 -1.14975 -1.36238 90 2PX 0.04823 0.04813 -0.01439 0.08884 0.02074 91 2PY 0.00824 -0.06531 0.01958 -0.02397 0.06190 92 2PZ 0.00278 0.02217 0.01154 0.00911 0.02081 93 3S 0.30138 0.59376 1.05756 -1.36919 -1.65853 94 3PX -0.09394 -0.02947 -0.00693 -0.27262 0.00264 95 3PY -0.08658 0.16009 -0.09277 0.04918 -0.12202 96 3PZ 0.07158 -0.04377 -0.03912 0.06532 -0.01087 97 4XX -0.31968 -0.24330 -1.00262 0.93175 0.91125 98 4YY -0.31060 -0.37449 -0.91057 0.77943 1.07249 99 4ZZ -0.35880 -0.38507 -1.05647 0.78682 0.93986 100 4XY -0.04592 -0.07269 -0.03038 -0.10438 -0.00226 101 4XZ 0.01897 0.03511 0.02526 0.04765 -0.00474 102 4YZ 0.00745 -0.03427 0.03386 -0.07489 0.06832 103 13 H 1S 0.06571 0.01941 0.09769 0.00332 -0.02177 104 2S -0.10016 -0.17830 -0.32718 0.21323 0.29318 105 14 H 1S 0.02296 0.02434 0.08233 -0.04600 -0.02846 106 2S -0.15978 -0.08241 -0.26706 0.14777 0.26714 106 V Eigenvalues -- 4.60248 1 1 C 1S 0.20182 2 2S -1.09492 3 2PX -0.15661 4 2PY -0.02395 5 2PZ 0.01233 6 3S -2.08121 7 3PX 0.55689 8 3PY 0.36394 9 3PZ -0.08346 10 4XX 0.86609 11 4YY 1.01119 12 4ZZ 0.71545 13 4XY -0.14946 14 4XZ 0.00545 15 4YZ -0.04609 16 2 C 1S -0.20180 17 2S 1.09494 18 2PX 0.15676 19 2PY -0.02269 20 2PZ 0.01231 21 3S 2.08120 22 3PX -0.55973 23 3PY 0.35934 24 3PZ -0.08340 25 4XX -0.86399 26 4YY -1.01322 27 4ZZ -0.71538 28 4XY -0.14804 29 4XZ 0.00513 30 4YZ 0.04617 31 3 C 1S 0.16090 32 2S -0.92087 33 2PX 0.09193 34 2PY 0.11594 35 2PZ -0.00894 36 3S -1.89319 37 3PX 0.06419 38 3PY -0.49272 39 3PZ 0.07196 40 4XX 0.91499 41 4YY 0.65589 42 4ZZ 0.57208 43 4XY 0.01995 44 4XZ 0.06603 45 4YZ 0.00242 46 4 C 1S -0.16092 47 2S 0.92105 48 2PX -0.09286 49 2PY 0.11520 50 2PZ -0.00890 51 3S 1.89329 52 3PX -0.06037 53 3PY -0.49314 54 3PZ 0.07185 55 4XX -0.91538 56 4YY -0.65573 57 4ZZ -0.57217 58 4XY 0.01755 59 4XZ 0.06605 60 4YZ -0.00192 61 5 H 1S -0.06615 62 2S 0.04892 63 6 H 1S 0.06614 64 2S -0.04897 65 7 H 1S -0.03560 66 2S 0.08975 67 8 H 1S 0.03561 68 2S -0.08981 69 9 C 1S 0.24734 70 2S -1.28108 71 2PX 0.05889 72 2PY -0.01869 73 2PZ -0.04631 74 3S -2.46053 75 3PX -0.23340 76 3PY 0.19022 77 3PZ 0.16308 78 4XX 0.99204 79 4YY 1.08211 80 4ZZ 0.87866 81 4XY 0.08089 82 4XZ -0.01545 83 4YZ 0.03339 84 10 H 1S 0.03144 85 2S 0.22415 86 11 H 1S 0.00606 87 2S 0.30354 88 12 C 1S -0.24739 89 2S 1.28134 90 2PX -0.05873 91 2PY -0.01919 92 2PZ -0.04631 93 3S 2.46071 94 3PX 0.23177 95 3PY 0.19222 96 3PZ 0.16292 97 4XX -0.99337 98 4YY -1.08115 99 4ZZ -0.87887 100 4XY 0.08172 101 4XZ -0.01517 102 4YZ -0.03349 103 13 H 1S -0.03145 104 2S -0.22430 105 14 H 1S -0.00598 106 2S -0.30353 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX 0.00159 -0.00760 0.42461 4 2PY -0.00385 0.00254 -0.00637 0.40683 5 2PZ -0.00006 0.00095 -0.01069 -0.00627 0.33770 6 3S -0.15761 0.24440 0.03507 -0.01783 0.00649 7 3PX -0.01090 0.03468 0.10896 0.00542 0.00524 8 3PY 0.00077 0.00424 -0.00604 0.13534 0.01200 9 3PZ 0.00069 -0.00362 0.01104 0.01580 0.22774 10 4XX -0.01971 0.00164 0.00629 0.01475 -0.00494 11 4YY -0.01714 -0.00339 0.00248 -0.01423 0.00270 12 4ZZ -0.01161 -0.01540 0.00000 -0.00060 0.00118 13 4XY -0.00178 0.00269 0.01802 0.00060 -0.00247 14 4XZ 0.00124 -0.00246 -0.00448 -0.00331 -0.00962 15 4YZ 0.00114 -0.00236 -0.00155 0.00291 0.00391 16 2 C 1S 0.01445 -0.02793 0.00056 0.07194 -0.00987 17 2S -0.02793 0.04796 0.00503 -0.15031 0.02098 18 2PX 0.00114 0.00381 0.00645 -0.00141 -0.00019 19 2PY -0.07193 0.15035 0.00396 -0.30682 0.05566 20 2PZ 0.00987 -0.02098 -0.00022 0.05568 0.08357 21 3S -0.00431 0.03200 -0.05672 -0.13107 0.00621 22 3PX 0.00516 -0.01702 0.04677 -0.02362 0.00713 23 3PY -0.01245 0.03837 0.00457 -0.09807 0.01773 24 3PZ 0.00179 -0.00620 0.00476 0.01725 0.04037 25 4XX 0.00273 -0.00656 -0.00034 0.01115 -0.00169 26 4YY -0.00727 0.01272 -0.00077 -0.00681 0.00399 27 4ZZ 0.00161 -0.00371 0.00089 0.00485 -0.00341 28 4XY -0.00023 -0.00010 0.01198 0.00052 -0.00013 29 4XZ 0.00024 -0.00033 -0.00226 0.00055 0.00014 30 4YZ 0.00148 -0.00265 0.00024 0.00393 0.01128 31 3 C 1S -0.00342 0.00873 -0.00573 -0.01438 0.00024 32 2S 0.00763 -0.01917 0.01161 0.03772 -0.00251 33 2PX 0.00757 -0.02405 0.01401 0.02898 -0.00762 34 2PY 0.01190 -0.03057 0.00927 0.04040 -0.00855 35 2PZ -0.00006 -0.00102 0.00700 -0.00564 -0.02428 36 3S 0.00650 -0.02471 0.07724 0.02217 0.03256 37 3PX 0.00615 -0.01509 0.02991 0.02533 -0.00668 38 3PY 0.00349 -0.01363 0.02553 -0.00731 0.01433 39 3PZ 0.00031 -0.00129 0.00438 -0.00205 -0.04312 40 4XX 0.00136 -0.00262 -0.00044 0.00515 -0.00085 41 4YY -0.00182 0.00417 -0.00053 -0.01033 0.00238 42 4ZZ -0.00012 0.00035 -0.00015 0.00027 -0.00079 43 4XY -0.00100 0.00185 -0.00070 -0.00630 -0.00051 44 4XZ 0.00030 -0.00066 0.00013 0.00186 0.00210 45 4YZ 0.00018 -0.00047 0.00025 0.00127 0.00257 46 4 C 1S 0.01991 -0.03986 0.07489 -0.04229 -0.00069 47 2S -0.03902 0.06850 -0.14760 0.08816 0.00288 48 2PX -0.07192 0.14849 -0.21692 0.15681 0.04358 49 2PY 0.04569 -0.09038 0.15529 -0.05941 0.03087 50 2PZ 0.00329 -0.00744 0.04212 0.03257 0.29781 51 3S -0.00925 0.04335 -0.14945 0.05062 -0.02063 52 3PX -0.01386 0.03596 -0.06052 0.06617 0.03057 53 3PY 0.01015 -0.03310 0.05542 0.00073 0.02952 54 3PZ 0.00083 -0.00117 0.02615 0.02248 0.20964 55 4XX -0.00373 0.00607 0.00573 0.00915 0.00100 56 4YY 0.00121 -0.00324 0.00036 -0.01257 0.00047 57 4ZZ 0.00233 -0.00500 0.00661 -0.00316 -0.00162 58 4XY 0.00468 -0.00958 0.01132 0.00117 -0.00076 59 4XZ 0.00011 -0.00003 -0.00023 0.00031 0.01317 60 4YZ -0.00034 0.00074 -0.00103 0.00050 -0.00643 61 5 H 1S -0.06026 0.11402 0.23332 0.12179 -0.04071 62 2S -0.01289 0.02512 0.21603 0.11100 -0.03565 63 6 H 1S 0.01219 -0.02570 -0.02161 0.04595 -0.00518 64 2S 0.01350 -0.02432 -0.04969 0.08741 -0.01465 65 7 H 1S -0.00825 0.01923 -0.00115 -0.03774 0.00727 66 2S -0.01144 0.02583 -0.00340 -0.07436 0.01541 67 8 H 1S 0.01331 -0.02852 0.02547 -0.03601 0.00419 68 2S 0.01553 -0.02878 0.04090 -0.07953 0.00804 69 9 C 1S -0.00312 0.00693 -0.01295 0.00050 0.00009 70 2S 0.00807 -0.01697 0.03214 -0.00473 -0.00284 71 2PX 0.01531 -0.03963 0.05302 -0.01290 -0.00939 72 2PY 0.00190 -0.00561 0.01060 0.00431 -0.00726 73 2PZ -0.00172 0.00613 -0.01354 -0.00382 -0.03872 74 3S 0.00355 -0.01731 0.06508 0.02817 0.01816 75 3PX 0.00826 -0.02318 0.04456 0.00763 0.01089 76 3PY 0.00379 -0.00733 0.02444 0.00650 -0.01519 77 3PZ -0.00054 0.00401 -0.01844 -0.00320 -0.02332 78 4XX -0.00159 0.00332 -0.00809 0.00398 0.00477 79 4YY 0.00117 -0.00224 0.00470 -0.00136 0.00311 80 4ZZ 0.00005 0.00021 -0.00041 -0.00110 -0.00833 81 4XY 0.00072 -0.00188 0.00288 -0.00147 0.00034 82 4XZ -0.00010 0.00037 0.00152 0.00126 0.01039 83 4YZ -0.00011 0.00005 0.00034 0.00055 0.00402 84 10 H 1S -0.00027 0.00276 -0.00653 -0.00632 -0.05321 85 2S -0.00123 0.00418 -0.01244 -0.01289 -0.07787 86 11 H 1S -0.00639 0.01582 -0.02046 0.01730 0.02845 87 2S -0.00832 0.02026 -0.04005 0.02437 0.04722 88 12 C 1S -0.00323 0.00592 -0.00620 -0.00652 -0.00561 89 2S 0.00580 -0.01251 0.01525 0.01325 0.01831 90 2PX 0.00852 -0.01649 0.00850 0.03238 0.00136 91 2PY 0.00354 -0.00850 0.02543 -0.01513 0.02646 92 2PZ 0.00307 -0.00418 0.00372 0.00494 -0.00479 93 3S 0.01567 -0.02470 0.02001 0.04178 0.00717 94 3PX 0.00529 -0.00748 -0.01060 0.02387 -0.03893 95 3PY 0.00239 -0.00385 0.00807 -0.01441 0.00415 96 3PZ 0.00334 -0.00503 0.00956 0.00280 -0.00819 97 4XX 0.00001 -0.00030 -0.00091 0.00206 -0.00016 98 4YY -0.00012 0.00026 0.00111 -0.00152 0.00125 99 4ZZ -0.00020 0.00012 0.00042 -0.00054 -0.00117 100 4XY 0.00008 -0.00054 0.00064 -0.00173 -0.00223 101 4XZ 0.00031 -0.00062 0.00080 0.00055 0.00016 102 4YZ 0.00023 -0.00038 0.00046 0.00004 0.00081 103 13 H 1S -0.00061 -0.00048 0.00201 -0.00276 -0.00018 104 2S -0.00141 0.00191 -0.00015 -0.01168 -0.03285 105 14 H 1S -0.00143 0.00248 -0.00442 -0.00380 -0.00776 106 2S -0.00243 0.00413 -0.01120 -0.00759 -0.03127 6 7 8 9 10 6 3S 0.21737 7 3PX 0.02861 0.03993 8 3PY -0.00866 0.00083 0.05167 9 3PZ 0.00323 0.00768 0.01434 0.15739 10 4XX 0.00276 0.00187 0.00356 -0.00224 0.00131 11 4YY -0.00200 -0.00037 -0.00360 0.00134 -0.00071 12 4ZZ -0.01051 -0.00143 -0.00031 0.00076 -0.00002 13 4XY 0.00608 0.00357 -0.00016 -0.00073 0.00050 14 4XZ -0.00264 -0.00157 -0.00133 -0.00700 -0.00015 15 4YZ -0.00246 -0.00006 0.00117 0.00353 0.00000 16 2 C 1S -0.00431 0.00506 0.01249 -0.00179 0.00272 17 2S 0.03199 -0.01671 -0.03851 0.00620 -0.00656 18 2PX -0.05777 0.04660 -0.00341 -0.00490 -0.00009 19 2PY 0.13061 0.02479 -0.09791 0.01717 -0.01116 20 2PZ -0.00618 -0.00729 0.01766 0.04038 0.00169 21 3S 0.00316 -0.02447 -0.02710 -0.00701 -0.00833 22 3PX -0.02468 0.01906 -0.00884 0.00542 -0.00041 23 3PY 0.02690 0.00922 -0.02748 0.00407 -0.00454 24 3PZ 0.00701 -0.00548 0.00403 0.01500 0.00079 25 4XX -0.00839 -0.00047 0.00454 -0.00080 0.00038 26 4YY 0.01122 0.00211 -0.00295 0.00230 -0.00017 27 4ZZ -0.00231 0.00071 0.00101 -0.00198 0.00025 28 4XY 0.00441 0.00162 -0.00036 0.00084 0.00019 29 4XZ -0.00190 -0.00014 0.00060 0.00059 -0.00008 30 4YZ -0.00204 0.00021 0.00184 0.00834 -0.00004 31 3 C 1S -0.00020 0.00649 -0.00590 -0.00228 -0.00019 32 2S -0.00608 -0.01070 0.01663 0.00374 0.00084 33 2PX 0.03192 -0.03680 -0.00169 0.00431 0.00127 34 2PY -0.04667 -0.02955 0.04373 -0.00468 0.00093 35 2PZ 0.02355 -0.01044 -0.01134 -0.03396 0.00140 36 3S 0.00393 0.00577 0.01091 0.02885 0.00065 37 3PX 0.00208 -0.00390 0.00295 0.00114 0.00158 38 3PY -0.00973 -0.00587 0.00569 0.00931 0.00004 39 3PZ 0.01261 -0.00800 -0.00689 -0.04234 0.00141 40 4XX -0.00420 -0.00068 0.00278 -0.00029 0.00016 41 4YY 0.00518 0.00129 -0.00497 0.00114 -0.00035 42 4ZZ -0.00008 0.00053 -0.00005 -0.00084 0.00002 43 4XY 0.00435 -0.00213 -0.00215 -0.00061 -0.00023 44 4XZ -0.00015 -0.00034 0.00063 0.00065 0.00005 45 4YZ -0.00016 -0.00030 0.00063 0.00146 0.00004 46 4 C 1S -0.00135 0.00854 -0.00853 0.00148 -0.00322 47 2S 0.02397 -0.03067 0.01878 0.00016 0.00565 48 2PX 0.07093 -0.02972 0.07628 0.02358 -0.00495 49 2PY -0.07867 0.03144 -0.00056 0.02259 -0.00959 50 2PZ 0.00122 0.02021 0.01934 0.20967 -0.00047 51 3S -0.00469 -0.02520 0.00658 -0.01726 0.00304 52 3PX 0.00824 -0.00387 0.03006 0.01969 -0.00131 53 3PY -0.02295 0.00781 0.00481 0.02195 -0.00184 54 3PZ 0.00189 0.01434 0.01565 0.14956 -0.00130 55 4XX 0.00644 0.00209 0.00303 0.00156 0.00068 56 4YY -0.00419 -0.00009 -0.00364 -0.00034 -0.00083 57 4ZZ -0.00258 0.00122 -0.00084 -0.00117 -0.00018 58 4XY -0.00659 0.00201 -0.00064 0.00035 0.00044 59 4XZ 0.00043 0.00010 0.00087 0.00930 -0.00027 60 4YZ 0.00074 -0.00041 0.00000 -0.00416 0.00008 61 5 H 1S 0.10897 0.07093 0.03585 -0.01227 0.01049 62 2S 0.04450 0.05192 0.02974 -0.00846 0.01008 63 6 H 1S -0.06654 0.00545 0.01939 -0.00573 0.00088 64 2S -0.06813 0.00334 0.03279 -0.01096 0.00241 65 7 H 1S 0.03659 0.01380 -0.03124 0.00400 -0.00118 66 2S 0.04029 0.01376 -0.04309 0.00721 -0.00240 67 8 H 1S -0.04136 0.00431 -0.00463 0.00050 -0.00532 68 2S -0.03599 0.00943 -0.01677 0.00168 -0.00747 69 9 C 1S 0.00241 -0.00393 0.00479 -0.00126 -0.00176 70 2S -0.01273 0.01218 -0.00626 0.00094 0.00367 71 2PX -0.02986 0.01007 -0.03811 -0.00354 0.01071 72 2PY 0.02886 -0.01269 0.00320 -0.00550 0.00370 73 2PZ -0.02039 0.00659 0.00512 -0.04354 -0.00264 74 3S -0.00578 0.02197 0.00030 0.01886 0.00609 75 3PX -0.01025 0.00659 -0.01322 0.00862 0.00566 76 3PY 0.00748 -0.00088 0.00387 -0.00931 0.00213 77 3PZ -0.00978 -0.00135 0.00324 -0.02405 -0.00152 78 4XX 0.00338 -0.00231 0.00126 0.00357 0.00025 79 4YY -0.00238 0.00123 -0.00003 0.00269 -0.00020 80 4ZZ -0.00058 0.00019 -0.00022 -0.00687 -0.00024 81 4XY -0.00055 0.00035 -0.00231 0.00036 0.00032 82 4XZ 0.00146 0.00041 0.00152 0.00756 -0.00025 83 4YZ -0.00043 0.00055 -0.00014 0.00269 -0.00007 84 10 H 1S -0.01282 0.00511 0.00148 -0.04802 -0.00124 85 2S -0.00758 -0.00009 -0.00339 -0.06672 -0.00173 86 11 H 1S 0.02574 -0.00804 0.02196 0.02346 -0.00205 87 2S 0.02486 -0.01340 0.02570 0.03406 -0.00258 88 12 C 1S 0.01626 -0.00583 -0.00553 -0.00436 -0.00021 89 2S -0.02529 0.00982 0.00840 0.01385 0.00007 90 2PX -0.06697 0.01623 0.02706 0.00095 0.00096 91 2PY -0.01227 0.00993 -0.01469 0.02336 -0.00133 92 2PZ -0.02936 0.00981 0.01317 0.00247 0.00037 93 3S -0.05045 0.01289 0.02141 0.00861 0.00060 94 3PX -0.03749 0.00511 0.01496 -0.02667 0.00095 95 3PY -0.00402 0.00143 -0.00776 0.00552 -0.00148 96 3PZ -0.01889 0.00753 0.00656 -0.00243 0.00008 97 4XX -0.00016 -0.00127 0.00182 0.00037 0.00005 98 4YY 0.00024 0.00128 -0.00109 0.00137 0.00007 99 4ZZ 0.00176 -0.00041 -0.00101 -0.00182 -0.00007 100 4XY 0.00150 -0.00094 -0.00184 -0.00151 0.00030 101 4XZ -0.00063 -0.00008 0.00007 -0.00050 0.00008 102 4YZ -0.00152 0.00060 0.00007 0.00055 -0.00009 103 13 H 1S 0.01593 -0.00521 -0.00898 -0.00627 -0.00027 104 2S 0.01811 -0.00665 -0.01322 -0.03186 -0.00029 105 14 H 1S 0.01947 -0.00733 -0.00255 -0.00310 0.00081 106 2S 0.02355 -0.01233 -0.00600 -0.01804 0.00151 11 12 13 14 15 11 4YY 0.00129 12 4ZZ 0.00025 0.00088 13 4XY -0.00015 -0.00016 0.00134 14 4XZ 0.00008 0.00011 -0.00026 0.00046 15 4YZ 0.00001 0.00003 -0.00014 -0.00023 0.00063 16 2 C 1S -0.00726 0.00161 0.00032 -0.00025 0.00147 17 2S 0.01272 -0.00371 -0.00008 0.00035 -0.00265 18 2PX -0.00099 0.00093 -0.01198 0.00226 0.00029 19 2PY 0.00681 -0.00484 0.00025 0.00060 -0.00392 20 2PZ -0.00399 0.00341 -0.00007 0.00023 -0.01127 21 3S 0.01115 -0.00231 -0.00460 0.00193 -0.00202 22 3PX 0.00206 0.00072 -0.00164 0.00014 0.00022 23 3PY 0.00296 -0.00100 -0.00044 0.00062 -0.00183 24 3PZ -0.00229 0.00198 0.00086 0.00066 -0.00834 25 4XX -0.00017 0.00025 -0.00020 0.00008 -0.00004 26 4YY -0.00004 -0.00048 -0.00003 -0.00016 0.00001 27 4ZZ -0.00048 0.00024 0.00004 0.00007 0.00010 28 4XY 0.00004 -0.00004 0.00098 -0.00025 0.00004 29 4XZ 0.00015 -0.00007 -0.00025 -0.00004 0.00042 30 4YZ 0.00001 0.00010 -0.00004 -0.00042 0.00049 31 3 C 1S -0.00077 0.00008 -0.00188 0.00038 -0.00004 32 2S 0.00137 -0.00011 0.00392 -0.00070 0.00019 33 2PX 0.00401 -0.00092 0.00620 -0.00217 0.00170 34 2PY 0.00322 -0.00018 0.00583 -0.00039 -0.00150 35 2PZ -0.00302 0.00213 0.00215 0.00319 -0.01307 36 3S 0.00182 0.00062 0.00646 -0.00203 -0.00033 37 3PX 0.00093 -0.00020 0.00274 -0.00117 0.00141 38 3PY 0.00154 0.00030 0.00298 -0.00059 -0.00119 39 3PZ -0.00248 0.00148 0.00166 0.00311 -0.00974 40 4XX 0.00007 0.00004 -0.00016 0.00000 0.00011 41 4YY 0.00009 -0.00010 -0.00009 0.00002 -0.00008 42 4ZZ -0.00016 0.00005 -0.00015 0.00006 -0.00006 43 4XY 0.00039 -0.00013 0.00028 -0.00002 -0.00011 44 4XZ -0.00015 0.00013 0.00003 0.00006 -0.00047 45 4YZ -0.00005 0.00006 0.00005 -0.00006 -0.00020 46 4 C 1S 0.00090 0.00220 0.00489 0.00001 -0.00040 47 2S -0.00321 -0.00471 -0.00943 -0.00011 0.00095 48 2PX -0.00221 -0.00539 -0.00967 0.00018 0.00140 49 2PY 0.01416 0.00406 -0.00142 0.00050 -0.00015 50 2PZ 0.00059 0.00051 0.00096 -0.01134 0.00823 51 3S -0.00210 -0.00329 -0.01128 0.00127 0.00181 52 3PX -0.00120 -0.00111 -0.00341 -0.00048 0.00101 53 3PY 0.00410 0.00136 0.00023 -0.00074 -0.00008 54 3PZ 0.00137 0.00001 0.00008 -0.00788 0.00674 55 4XX -0.00066 -0.00025 0.00061 -0.00027 0.00005 56 4YY 0.00101 0.00012 -0.00045 0.00022 -0.00007 57 4ZZ 0.00008 0.00031 0.00042 0.00003 -0.00007 58 4XY -0.00008 0.00035 0.00043 -0.00011 0.00010 59 4XZ 0.00016 0.00003 -0.00010 -0.00032 0.00019 60 4YZ -0.00011 -0.00005 0.00006 0.00020 -0.00004 61 5 H 1S -0.00495 -0.00570 0.01276 -0.00380 -0.00137 62 2S -0.00443 -0.00198 0.01226 -0.00328 -0.00084 63 6 H 1S 0.00142 0.00084 -0.00773 0.00165 -0.00074 64 2S -0.00241 0.00113 -0.00793 0.00177 0.00000 65 7 H 1S -0.00088 -0.00009 -0.00169 0.00022 -0.00005 66 2S 0.00013 -0.00030 -0.00205 0.00029 -0.00020 67 8 H 1S 0.00872 0.00072 -0.00523 0.00135 -0.00040 68 2S 0.00941 0.00122 -0.00326 0.00143 -0.00056 69 9 C 1S 0.00119 -0.00015 -0.00088 0.00044 -0.00045 70 2S -0.00204 0.00032 0.00181 -0.00098 0.00102 71 2PX -0.00542 -0.00005 0.00347 -0.00244 0.00071 72 2PY -0.00293 0.00037 0.00213 -0.00052 -0.00097 73 2PZ 0.00142 0.00087 -0.00100 -0.00052 -0.00032 74 3S -0.00414 0.00041 0.00387 -0.00248 0.00148 75 3PX -0.00315 0.00045 0.00312 -0.00164 -0.00085 76 3PY -0.00128 0.00027 0.00189 -0.00013 -0.00035 77 3PZ 0.00088 0.00026 -0.00078 0.00004 -0.00006 78 4XX -0.00035 -0.00019 -0.00023 -0.00013 0.00015 79 4YY 0.00035 0.00006 -0.00002 -0.00003 0.00008 80 4ZZ 0.00009 0.00009 -0.00002 0.00023 -0.00023 81 4XY 0.00001 -0.00001 0.00002 -0.00016 0.00012 82 4XZ 0.00015 0.00003 0.00003 -0.00029 0.00021 83 4YZ 0.00004 0.00000 -0.00001 -0.00015 0.00014 84 10 H 1S 0.00042 0.00069 -0.00029 0.00065 -0.00097 85 2S 0.00055 0.00081 -0.00052 0.00223 -0.00306 86 11 H 1S 0.00012 -0.00017 -0.00049 0.00036 0.00011 87 2S 0.00003 -0.00021 -0.00120 0.00009 -0.00039 88 12 C 1S -0.00011 -0.00043 0.00010 0.00001 -0.00021 89 2S 0.00027 0.00045 -0.00043 -0.00012 0.00048 90 2PX -0.00123 0.00054 -0.00070 0.00084 0.00006 91 2PY 0.00232 -0.00019 0.00068 -0.00016 0.00046 92 2PZ 0.00042 -0.00036 -0.00061 -0.00057 0.00147 93 3S 0.00053 0.00064 -0.00157 0.00003 0.00155 94 3PX -0.00119 0.00013 -0.00123 0.00161 -0.00001 95 3PY 0.00193 -0.00018 0.00041 0.00025 0.00035 96 3PZ 0.00053 -0.00008 -0.00050 -0.00004 0.00078 97 4XX 0.00009 -0.00007 0.00019 -0.00011 0.00020 98 4YY -0.00009 -0.00002 -0.00008 -0.00004 0.00015 99 4ZZ -0.00002 0.00011 0.00003 0.00010 -0.00037 100 4XY -0.00011 -0.00003 0.00020 -0.00005 -0.00006 101 4XZ -0.00012 0.00009 0.00012 0.00010 -0.00042 102 4YZ 0.00012 0.00000 -0.00002 -0.00008 0.00019 103 13 H 1S -0.00025 0.00061 0.00046 0.00068 -0.00216 104 2S -0.00048 0.00076 0.00063 0.00180 -0.00402 105 14 H 1S -0.00003 -0.00036 0.00042 -0.00079 0.00103 106 2S -0.00044 -0.00075 0.00110 -0.00035 0.00125 16 17 18 19 20 16 2 C 1S 2.05262 17 2S -0.06340 0.32805 18 2PX 0.00156 -0.00758 0.42452 19 2PY 0.00386 -0.00261 0.00652 0.40694 20 2PZ 0.00006 -0.00095 0.01073 -0.00618 0.33769 21 3S -0.15762 0.24441 0.03491 0.01811 -0.00652 22 3PX -0.01089 0.03471 0.10894 -0.00562 -0.00522 23 3PY -0.00086 -0.00396 0.00583 0.13534 0.01193 24 3PZ -0.00069 0.00362 -0.01109 0.01568 0.22776 25 4XX -0.01973 0.00168 0.00666 -0.01470 0.00497 26 4YY -0.01712 -0.00342 0.00211 0.01426 -0.00274 27 4ZZ -0.01161 -0.01540 -0.00001 0.00060 -0.00118 28 4XY 0.00176 -0.00265 -0.01798 0.00018 -0.00240 29 4XZ -0.00124 0.00247 0.00450 -0.00324 -0.00960 30 4YZ 0.00113 -0.00233 -0.00148 -0.00296 -0.00399 31 3 C 1S 0.01991 -0.03986 0.07454 0.04289 0.00067 32 2S -0.03902 0.06850 -0.14688 -0.08935 -0.00285 33 2PX -0.07155 0.14777 -0.21443 -0.15806 -0.04378 34 2PY -0.04627 0.09157 -0.15651 -0.06193 0.03057 35 2PZ -0.00330 0.00747 -0.04223 0.03221 0.29783 36 3S -0.00925 0.04334 -0.14901 -0.05182 0.02074 37 3PX -0.01378 0.03569 -0.05957 -0.06664 -0.03077 38 3PY -0.01026 0.03338 -0.05588 -0.00025 0.02935 39 3PZ -0.00085 0.00120 -0.02622 0.02225 0.20965 40 4XX -0.00366 0.00594 0.00596 -0.00912 -0.00098 41 4YY 0.00114 -0.00310 0.00011 0.01259 -0.00048 42 4ZZ 0.00233 -0.00500 0.00659 0.00322 0.00162 43 4XY -0.00472 0.00967 -0.01128 0.00087 -0.00077 44 4XZ -0.00010 0.00002 0.00024 0.00032 0.01312 45 4YZ -0.00034 0.00074 -0.00102 -0.00051 0.00653 46 4 C 1S -0.00342 0.00873 -0.00585 0.01433 -0.00023 47 2S 0.00763 -0.01916 0.01191 -0.03762 0.00250 48 2PX 0.00767 -0.02430 0.01432 -0.02919 0.00767 49 2PY -0.01183 0.03037 -0.00949 0.04009 -0.00848 50 2PZ 0.00006 0.00100 -0.00697 -0.00571 -0.02427 51 3S 0.00650 -0.02470 0.07738 -0.02153 -0.03257 52 3PX 0.00618 -0.01521 0.03033 -0.02503 0.00656 53 3PY -0.00344 0.01350 -0.02521 -0.00772 0.01438 54 3PZ -0.00030 0.00128 -0.00439 -0.00210 -0.04311 55 4XX 0.00135 -0.00260 -0.00041 -0.00506 0.00085 56 4YY -0.00180 0.00415 -0.00060 0.01024 -0.00239 57 4ZZ -0.00012 0.00035 -0.00015 -0.00027 0.00079 58 4XY 0.00103 -0.00191 0.00075 -0.00644 -0.00048 59 4XZ -0.00030 0.00066 -0.00015 0.00187 0.00212 60 4YZ 0.00018 -0.00047 0.00026 -0.00125 -0.00255 61 5 H 1S 0.01219 -0.02570 -0.02123 -0.04613 0.00519 62 2S 0.01350 -0.02432 -0.04898 -0.08780 0.01470 63 6 H 1S -0.06026 0.11402 0.23431 -0.11991 0.04057 64 2S -0.01289 0.02512 0.21694 -0.10925 0.03555 65 7 H 1S 0.01331 -0.02852 0.02518 0.03621 -0.00420 66 2S 0.01553 -0.02877 0.04026 0.07986 -0.00805 67 8 H 1S -0.00825 0.01923 -0.00145 0.03773 -0.00728 68 2S -0.01144 0.02583 -0.00401 0.07434 -0.01541 69 9 C 1S -0.00323 0.00592 -0.00625 0.00647 0.00562 70 2S 0.00580 -0.01250 0.01534 -0.01312 -0.01832 71 2PX 0.00855 -0.01655 0.00896 -0.03218 -0.00156 72 2PY -0.00347 0.00837 -0.02522 -0.01558 0.02649 73 2PZ -0.00307 0.00418 -0.00376 0.00492 -0.00477 74 3S 0.01568 -0.02471 0.02036 -0.04163 -0.00718 75 3PX 0.00531 -0.00751 -0.01030 -0.02385 0.03890 76 3PY -0.00235 0.00379 -0.00805 -0.01465 0.00450 77 3PZ -0.00334 0.00503 -0.00959 0.00273 -0.00816 78 4XX 0.00001 -0.00031 -0.00088 -0.00205 0.00018 79 4YY -0.00012 0.00027 0.00109 0.00150 -0.00128 80 4ZZ -0.00020 0.00012 0.00042 0.00054 0.00117 81 4XY -0.00007 0.00054 -0.00065 -0.00176 -0.00221 82 4XZ -0.00032 0.00063 -0.00081 0.00054 0.00016 83 4YZ 0.00023 -0.00038 0.00046 -0.00003 -0.00081 84 10 H 1S -0.00061 -0.00048 0.00198 0.00278 0.00019 85 2S -0.00141 0.00192 -0.00022 0.01169 0.03285 86 11 H 1S -0.00143 0.00247 -0.00445 0.00376 0.00775 87 2S -0.00243 0.00412 -0.01123 0.00747 0.03125 88 12 C 1S -0.00312 0.00694 -0.01295 -0.00061 -0.00009 89 2S 0.00807 -0.01698 0.03210 0.00498 0.00283 90 2PX 0.01533 -0.03967 0.05299 0.01329 0.00944 91 2PY -0.00177 0.00530 -0.01021 0.00433 -0.00718 92 2PZ 0.00172 -0.00614 0.01356 -0.00370 -0.03872 93 3S 0.00356 -0.01732 0.06526 -0.02762 -0.01816 94 3PX 0.00829 -0.02324 0.04479 -0.00731 -0.01077 95 3PY -0.00373 0.00716 -0.02416 0.00625 -0.01530 96 3PZ 0.00055 -0.00402 0.01847 -0.00305 -0.02332 97 4XX -0.00158 0.00330 -0.00802 -0.00403 -0.00478 98 4YY 0.00116 -0.00221 0.00464 0.00138 -0.00310 99 4ZZ 0.00005 0.00021 -0.00041 0.00110 0.00834 100 4XY -0.00075 0.00193 -0.00299 -0.00154 0.00033 101 4XZ 0.00010 -0.00037 -0.00152 0.00125 0.01041 102 4YZ -0.00010 0.00004 0.00033 -0.00054 -0.00394 103 13 H 1S -0.00026 0.00275 -0.00654 0.00627 0.05323 104 2S -0.00122 0.00417 -0.01247 0.01279 0.07790 105 14 H 1S -0.00639 0.01582 -0.02035 -0.01745 -0.02842 106 2S -0.00833 0.02027 -0.03989 -0.02468 -0.04719 21 22 23 24 25 21 3S 0.21737 22 3PX 0.02854 0.03993 23 3PY 0.00889 -0.00091 0.05166 24 3PZ -0.00324 -0.00769 0.01425 0.15741 25 4XX 0.00285 0.00195 -0.00354 0.00225 0.00132 26 4YY -0.00208 -0.00045 0.00359 -0.00135 -0.00072 27 4ZZ -0.01052 -0.00144 0.00029 -0.00075 -0.00002 28 4XY -0.00604 -0.00355 -0.00025 -0.00069 -0.00050 29 4XZ 0.00265 0.00157 -0.00130 -0.00697 0.00016 30 4YZ -0.00243 -0.00004 -0.00118 -0.00359 0.00000 31 3 C 1S -0.00135 0.00847 0.00859 -0.00149 -0.00315 32 2S 0.02397 -0.03052 -0.01902 -0.00015 0.00551 33 2PX 0.07030 -0.02886 -0.07651 -0.02379 -0.00517 34 2PY 0.07925 -0.03166 -0.00143 0.02242 0.00957 35 2PZ -0.00121 -0.02020 0.01914 0.20968 0.00046 36 3S -0.00470 -0.02513 -0.00677 0.01731 0.00288 37 3PX 0.00805 -0.00358 -0.03012 -0.01986 -0.00137 38 3PY 0.02302 -0.00786 0.00451 0.02183 0.00182 39 3PZ -0.00187 -0.01434 0.01550 0.14957 0.00130 40 4XX 0.00635 0.00214 -0.00300 -0.00156 0.00070 41 4YY -0.00409 -0.00015 0.00363 0.00034 -0.00084 42 4ZZ -0.00258 0.00121 0.00085 0.00117 -0.00017 43 4XY 0.00669 -0.00198 -0.00072 0.00033 -0.00043 44 4XZ -0.00044 -0.00010 0.00087 0.00927 0.00027 45 4YZ 0.00074 -0.00041 0.00000 0.00424 0.00008 46 4 C 1S -0.00021 0.00645 0.00595 0.00228 -0.00022 47 2S -0.00607 -0.01057 -0.01671 -0.00373 0.00090 48 2PX 0.03153 -0.03704 0.00105 -0.00426 0.00137 49 2PY 0.04691 0.02891 0.04398 -0.00474 -0.00100 50 2PZ -0.02356 0.01047 -0.01123 -0.03396 -0.00143 51 3S 0.00394 0.00583 -0.01086 -0.02884 0.00074 52 3PX 0.00199 -0.00392 -0.00303 -0.00120 0.00162 53 3PY 0.00974 0.00580 0.00571 0.00929 -0.00007 54 3PZ -0.01263 0.00800 -0.00681 -0.04234 -0.00143 55 4XX -0.00414 -0.00069 -0.00276 0.00030 0.00016 56 4YY 0.00512 0.00128 0.00495 -0.00116 -0.00035 57 4ZZ -0.00008 0.00053 0.00006 0.00084 0.00002 58 4XY -0.00444 0.00213 -0.00220 -0.00060 0.00024 59 4XZ 0.00015 0.00033 0.00064 0.00067 -0.00005 60 4YZ -0.00016 -0.00029 -0.00063 -0.00146 0.00004 61 5 H 1S -0.06654 0.00561 -0.01935 0.00573 0.00077 62 2S -0.06812 0.00361 -0.03277 0.01098 0.00230 63 6 H 1S 0.10896 0.07122 -0.03528 0.01224 0.01067 64 2S 0.04449 0.05216 -0.02932 0.00846 0.01025 65 7 H 1S -0.04136 0.00427 0.00467 -0.00052 -0.00539 66 2S -0.03599 0.00930 0.01685 -0.00169 -0.00751 67 8 H 1S 0.03658 0.01355 0.03135 -0.00402 -0.00120 68 2S 0.04028 0.01342 0.04321 -0.00723 -0.00243 69 9 C 1S 0.01625 -0.00587 0.00548 0.00436 -0.00021 70 2S -0.02528 0.00986 -0.00832 -0.01386 0.00007 71 2PX -0.06706 0.01651 -0.02681 -0.00113 0.00094 72 2PY 0.01173 -0.00967 -0.01498 0.02339 0.00132 73 2PZ 0.02933 -0.00989 0.01309 0.00249 -0.00036 74 3S -0.05045 0.01305 -0.02131 -0.00862 0.00058 75 3PX -0.03752 0.00526 -0.01487 0.02663 0.00092 76 3PY 0.00372 -0.00133 -0.00788 0.00576 0.00148 77 3PZ 0.01887 -0.00758 0.00651 -0.00241 -0.00007 78 4XX -0.00014 -0.00127 -0.00181 -0.00035 0.00006 79 4YY 0.00022 0.00129 0.00107 -0.00139 0.00007 80 4ZZ 0.00176 -0.00041 0.00100 0.00182 -0.00007 81 4XY -0.00150 0.00093 -0.00186 -0.00150 -0.00031 82 4XZ 0.00064 0.00008 0.00007 -0.00050 -0.00008 83 4YZ -0.00151 0.00060 -0.00006 -0.00055 -0.00009 84 10 H 1S 0.01593 -0.00527 0.00894 0.00628 -0.00027 85 2S 0.01811 -0.00672 0.01317 0.03187 -0.00029 86 11 H 1S 0.01945 -0.00735 0.00248 0.00309 0.00081 87 2S 0.02354 -0.01237 0.00588 0.01803 0.00153 88 12 C 1S 0.00240 -0.00389 -0.00482 0.00126 -0.00178 89 2S -0.01273 0.01213 0.00636 -0.00094 0.00370 90 2PX -0.02965 0.00966 0.03817 0.00361 0.01078 91 2PY -0.02911 0.01275 0.00361 -0.00548 -0.00365 92 2PZ 0.02039 -0.00666 0.00508 -0.04353 0.00266 93 3S -0.00577 0.02194 -0.00011 -0.01884 0.00614 94 3PX -0.01020 0.00647 0.01325 -0.00853 0.00572 95 3PY -0.00756 0.00089 0.00399 -0.00940 -0.00211 96 3PZ 0.00978 0.00131 0.00325 -0.02404 0.00154 97 4XX 0.00338 -0.00229 -0.00125 -0.00358 0.00025 98 4YY -0.00237 0.00122 0.00001 -0.00269 -0.00020 99 4ZZ -0.00059 0.00019 0.00022 0.00688 -0.00024 100 4XY 0.00061 -0.00037 -0.00233 0.00035 -0.00031 101 4XZ -0.00146 -0.00043 0.00152 0.00758 0.00026 102 4YZ -0.00044 0.00054 0.00016 -0.00264 -0.00007 103 13 H 1S -0.01284 0.00517 -0.00143 0.04803 -0.00124 104 2S -0.00760 -0.00005 0.00339 0.06673 -0.00173 105 14 H 1S 0.02576 -0.00789 -0.02203 -0.02344 -0.00206 106 2S 0.02488 -0.01322 -0.02581 -0.03404 -0.00260 26 27 28 29 30 26 4YY 0.00129 27 4ZZ 0.00025 0.00088 28 4XY 0.00015 0.00015 0.00133 29 4XZ -0.00008 -0.00011 -0.00026 0.00045 30 4YZ 0.00001 0.00003 0.00013 0.00023 0.00063 31 3 C 1S 0.00083 0.00220 -0.00493 -0.00001 -0.00040 32 2S -0.00308 -0.00471 0.00951 0.00010 0.00095 33 2PX -0.00196 -0.00536 0.00966 -0.00020 0.00140 34 2PY -0.01419 -0.00411 -0.00112 0.00049 0.00017 35 2PZ -0.00057 -0.00051 0.00096 -0.01128 -0.00832 36 3S -0.00194 -0.00328 0.01133 -0.00128 0.00180 37 3PX -0.00112 -0.00110 0.00340 0.00048 0.00101 38 3PY -0.00410 -0.00137 0.00031 -0.00074 0.00008 39 3PZ -0.00137 -0.00001 0.00010 -0.00783 -0.00680 40 4XX -0.00067 -0.00025 -0.00060 0.00027 0.00005 41 4YY 0.00102 0.00012 0.00044 -0.00022 -0.00007 42 4ZZ 0.00008 0.00031 -0.00042 -0.00003 -0.00007 43 4XY 0.00007 -0.00035 0.00042 -0.00010 -0.00010 44 4XZ -0.00017 -0.00003 -0.00010 -0.00032 -0.00019 45 4YZ -0.00012 -0.00005 -0.00006 -0.00021 -0.00004 46 4 C 1S -0.00074 0.00008 0.00189 -0.00038 -0.00005 47 2S 0.00131 -0.00011 -0.00393 0.00070 0.00020 48 2PX 0.00394 -0.00093 -0.00627 0.00216 0.00170 49 2PY -0.00311 0.00017 0.00580 -0.00039 0.00151 50 2PZ 0.00306 -0.00213 0.00211 0.00308 0.01309 51 3S 0.00173 0.00062 -0.00647 0.00203 -0.00031 52 3PX 0.00091 -0.00020 -0.00276 0.00117 0.00141 53 3PY -0.00150 -0.00030 0.00297 -0.00059 0.00120 54 3PZ 0.00250 -0.00148 0.00163 0.00303 0.00977 55 4XX 0.00008 0.00004 0.00016 0.00000 0.00011 56 4YY 0.00009 -0.00010 0.00009 -0.00002 -0.00008 57 4ZZ -0.00015 0.00005 0.00016 -0.00006 -0.00006 58 4XY -0.00039 0.00013 0.00029 -0.00002 0.00011 59 4XZ 0.00015 -0.00013 0.00002 0.00006 0.00047 60 4YZ -0.00005 0.00006 -0.00005 0.00006 -0.00019 61 5 H 1S 0.00153 0.00084 0.00773 -0.00165 -0.00076 62 2S -0.00230 0.00114 0.00797 -0.00177 -0.00002 63 6 H 1S -0.00512 -0.00570 -0.01262 0.00379 -0.00133 64 2S -0.00460 -0.00198 -0.01213 0.00328 -0.00081 65 7 H 1S 0.00879 0.00072 0.00510 -0.00134 -0.00041 66 2S 0.00945 0.00122 0.00310 -0.00142 -0.00057 67 8 H 1S -0.00085 -0.00009 0.00168 -0.00022 -0.00005 68 2S 0.00016 -0.00030 0.00202 -0.00029 -0.00020 69 9 C 1S -0.00011 -0.00043 -0.00010 -0.00001 -0.00021 70 2S 0.00028 0.00045 0.00043 0.00012 0.00048 71 2PX -0.00121 0.00054 0.00072 -0.00084 0.00005 72 2PY -0.00232 0.00020 0.00072 -0.00016 -0.00046 73 2PZ -0.00043 0.00036 -0.00061 -0.00056 -0.00148 74 3S 0.00055 0.00064 0.00157 -0.00004 0.00156 75 3PX -0.00116 0.00013 0.00125 -0.00161 -0.00002 76 3PY -0.00193 0.00018 0.00045 0.00024 -0.00035 77 3PZ -0.00053 0.00008 -0.00050 -0.00004 -0.00078 78 4XX 0.00008 -0.00007 -0.00019 0.00011 0.00020 79 4YY -0.00008 -0.00002 0.00009 0.00004 0.00015 80 4ZZ -0.00002 0.00011 -0.00003 -0.00009 -0.00037 81 4XY 0.00012 0.00003 0.00019 -0.00005 0.00006 82 4XZ 0.00012 -0.00009 0.00011 0.00009 0.00042 83 4YZ 0.00012 0.00000 0.00002 0.00008 0.00019 84 10 H 1S -0.00026 0.00061 -0.00047 -0.00066 -0.00217 85 2S -0.00049 0.00076 -0.00063 -0.00176 -0.00404 86 11 H 1S -0.00004 -0.00036 -0.00041 0.00078 0.00104 87 2S -0.00046 -0.00075 -0.00108 0.00034 0.00125 88 12 C 1S 0.00120 -0.00015 0.00085 -0.00043 -0.00045 89 2S -0.00206 0.00032 -0.00176 0.00097 0.00103 90 2PX -0.00549 -0.00005 -0.00333 0.00244 0.00072 91 2PY 0.00291 -0.00036 0.00204 -0.00051 0.00096 92 2PZ -0.00144 -0.00087 -0.00096 -0.00053 0.00031 93 3S -0.00420 0.00040 -0.00378 0.00246 0.00150 94 3PX -0.00320 0.00045 -0.00305 0.00164 -0.00084 95 3PY 0.00128 -0.00026 0.00183 -0.00012 0.00034 96 3PZ -0.00089 -0.00026 -0.00076 0.00004 0.00006 97 4XX -0.00035 -0.00019 0.00024 0.00013 0.00015 98 4YY 0.00035 0.00006 0.00001 0.00003 0.00008 99 4ZZ 0.00009 0.00009 0.00002 -0.00023 -0.00023 100 4XY -0.00002 0.00001 0.00002 -0.00016 -0.00012 101 4XZ -0.00015 -0.00003 0.00003 -0.00029 -0.00021 102 4YZ 0.00004 0.00000 0.00001 0.00014 0.00013 103 13 H 1S 0.00043 0.00069 0.00027 -0.00064 -0.00098 104 2S 0.00056 0.00081 0.00050 -0.00221 -0.00308 105 14 H 1S 0.00012 -0.00017 0.00047 -0.00037 0.00011 106 2S 0.00005 -0.00021 0.00117 -0.00009 -0.00039 31 32 33 34 35 31 3 C 1S 2.05313 32 2S -0.06409 0.32777 33 2PX -0.00430 0.00280 0.41162 34 2PY 0.00007 0.00465 0.01375 0.41507 35 2PZ -0.00047 -0.00199 0.00967 -0.00837 0.33536 36 3S -0.16576 0.26498 0.01309 -0.00060 0.01559 37 3PX 0.00463 -0.01225 0.13741 0.00684 -0.01669 38 3PY 0.00399 -0.01905 0.01667 0.13228 0.01644 39 3PZ -0.00021 0.00074 -0.01358 0.01455 0.23472 40 4XX -0.01632 -0.00455 -0.00083 0.01248 -0.00393 41 4YY -0.02057 0.00310 -0.00079 -0.02052 0.00369 42 4ZZ -0.01143 -0.01566 -0.00143 0.00059 0.00061 43 4XY -0.00031 0.00097 0.01511 0.00204 0.00261 44 4XZ -0.00080 0.00161 -0.00405 0.00281 0.00991 45 4YZ 0.00114 -0.00232 0.00119 0.00333 0.00621 46 4 C 1S -0.00299 0.00560 -0.00081 0.00777 0.00182 47 2S 0.00560 -0.01024 0.00431 -0.01542 -0.00305 48 2PX -0.00075 0.00419 -0.02388 0.00000 -0.02706 49 2PY -0.00778 0.01545 -0.00037 0.02183 -0.01051 50 2PZ -0.00182 0.00305 0.02716 -0.01030 -0.12469 51 3S 0.01823 -0.03408 -0.03191 -0.05507 -0.03101 52 3PX -0.00019 0.00099 -0.01915 -0.00887 -0.01826 53 3PY -0.00691 0.01376 0.02547 0.01464 0.00746 54 3PZ -0.00145 0.00239 0.02184 -0.01029 -0.11230 55 4XX -0.00036 0.00114 0.00037 0.00087 -0.00092 56 4YY 0.00020 -0.00073 -0.00102 -0.00047 0.00013 57 4ZZ -0.00017 0.00026 0.00041 0.00020 0.00113 58 4XY -0.00017 0.00026 0.00259 0.00042 -0.00044 59 4XZ -0.00014 0.00032 -0.00029 -0.00010 -0.00205 60 4YZ -0.00002 0.00015 -0.00013 0.00014 -0.00086 61 5 H 1S -0.00777 0.01765 0.02464 0.01930 0.01133 62 2S -0.01286 0.02768 0.05226 0.04489 0.01789 63 6 H 1S 0.01347 -0.02786 -0.04293 -0.00595 -0.00637 64 2S 0.01784 -0.03186 -0.09837 -0.00570 -0.01387 65 7 H 1S -0.06055 0.11520 -0.00162 -0.26313 0.02956 66 2S -0.01403 0.02925 0.00844 -0.23784 0.02763 67 8 H 1S -0.00078 0.00091 -0.00310 0.00270 0.00151 68 2S -0.00019 -0.00138 -0.01251 0.00022 -0.00170 69 9 C 1S -0.00223 0.00477 -0.00632 0.00836 0.00178 70 2S 0.00524 -0.01254 0.01591 -0.02141 -0.00827 71 2PX 0.00548 -0.01396 0.01940 -0.00881 0.00800 72 2PY -0.01135 0.02853 -0.02532 0.03567 -0.00245 73 2PZ 0.00064 -0.00218 -0.00293 0.00502 0.00304 74 3S 0.00175 -0.00520 0.02961 -0.04214 -0.00722 75 3PX 0.00094 -0.00226 0.01758 0.00740 0.03616 76 3PY -0.00801 0.01686 -0.02044 0.03256 -0.01039 77 3PZ 0.00109 -0.00005 -0.00093 0.01523 -0.00388 78 4XX -0.00032 0.00086 -0.00013 0.00038 -0.00224 79 4YY -0.00062 0.00109 -0.00324 0.00225 -0.00136 80 4ZZ 0.00050 -0.00125 0.00095 -0.00173 0.00266 81 4XY 0.00163 -0.00368 0.00787 -0.00522 -0.00002 82 4XZ -0.00019 0.00054 0.00087 -0.00019 -0.00330 83 4YZ 0.00056 -0.00134 0.00214 -0.00168 -0.00283 84 10 H 1S 0.00241 -0.00617 0.00208 -0.00545 0.01334 85 2S 0.00283 -0.00766 -0.00240 -0.00562 0.05025 86 11 H 1S -0.00795 0.01945 -0.02643 0.01771 -0.01347 87 2S -0.01033 0.02617 -0.04147 0.03820 0.00059 88 12 C 1S 0.01221 -0.02327 0.05479 -0.03080 0.01531 89 2S -0.02210 0.03841 -0.11211 0.05900 -0.03004 90 2PX -0.06198 0.12917 -0.23908 0.12340 -0.05895 91 2PY 0.03097 -0.06651 0.12774 -0.05688 0.01715 92 2PZ -0.01576 0.03600 -0.06600 0.03709 0.02128 93 3S -0.00351 0.01922 -0.12274 0.08971 -0.06161 94 3PX -0.01686 0.04550 -0.11687 0.05869 -0.03343 95 3PY 0.00640 -0.01650 0.06430 -0.02100 0.00172 96 3PZ -0.00377 0.01164 -0.03649 0.01667 0.00353 97 4XX -0.00479 0.00861 0.00016 0.00904 -0.00421 98 4YY 0.00015 -0.00127 0.00049 -0.00962 -0.00064 99 4ZZ 0.00236 -0.00540 0.00516 -0.00310 0.00621 100 4XY 0.00458 -0.00873 0.01002 0.00143 0.00387 101 4XZ -0.00200 0.00364 -0.00396 0.00290 0.00850 102 4YZ 0.00111 -0.00208 0.00325 -0.00046 -0.00448 103 13 H 1S 0.00788 -0.02238 0.02394 -0.01095 0.01333 104 2S 0.01329 -0.02884 0.03741 -0.02379 0.06123 105 14 H 1S 0.00852 -0.01904 0.03486 0.00211 0.00406 106 2S 0.01045 -0.02027 0.06580 0.00146 -0.00352 36 37 38 39 40 36 3S 0.24459 37 3PX -0.00577 0.05304 38 3PY -0.00850 0.00660 0.04871 39 3PZ 0.00954 -0.01773 0.01643 0.16999 40 4XX -0.00512 0.00027 0.00358 -0.00214 0.00136 41 4YY 0.00499 -0.00082 -0.00604 0.00128 -0.00102 42 4ZZ -0.01153 0.00017 0.00114 0.00076 0.00031 43 4XY 0.00148 0.00385 0.00143 0.00122 -0.00009 44 4XZ 0.00221 -0.00181 0.00157 0.00783 -0.00003 45 4YZ -0.00144 0.00006 0.00163 0.00407 0.00012 46 4 C 1S 0.01824 -0.00025 0.00692 0.00145 -0.00036 47 2S -0.03409 0.00110 -0.01376 -0.00239 0.00114 48 2PX -0.03235 -0.01901 -0.02573 -0.02174 0.00041 49 2PY 0.05484 0.00860 0.01452 -0.01046 -0.00087 50 2PZ 0.03101 0.01821 0.00760 -0.11230 0.00093 51 3S -0.06257 -0.00902 -0.02917 -0.02136 0.00174 52 3PX -0.00925 -0.00655 -0.01174 -0.01432 0.00000 53 3PY 0.02910 0.01162 0.00946 0.00236 -0.00018 54 3PZ 0.02136 0.01431 0.00247 -0.09738 0.00071 55 4XX 0.00172 -0.00003 0.00017 -0.00070 0.00015 56 4YY 0.00021 -0.00008 0.00030 -0.00016 -0.00029 57 4ZZ 0.00109 0.00026 0.00045 0.00099 -0.00001 58 4XY 0.00179 0.00239 0.00088 -0.00048 0.00004 59 4XZ 0.00190 -0.00039 0.00058 -0.00257 -0.00003 60 4YZ -0.00070 -0.00019 -0.00040 -0.00007 0.00004 61 5 H 1S 0.04373 0.02441 0.01109 0.01060 0.00033 62 2S 0.05218 0.03368 0.02169 0.01491 0.00121 63 6 H 1S -0.05371 -0.01133 -0.01061 -0.00109 0.00901 64 2S -0.05766 -0.02863 -0.01485 -0.00311 0.00735 65 7 H 1S 0.10220 -0.00832 -0.08813 0.00766 -0.01095 66 2S 0.03260 -0.00117 -0.07246 0.00590 -0.01006 67 8 H 1S 0.01401 0.00337 0.00232 -0.00016 -0.00104 68 2S 0.01504 -0.00081 0.00334 -0.00296 -0.00223 69 9 C 1S 0.00075 -0.00546 0.00201 0.00375 0.00044 70 2S -0.00607 0.01156 -0.00633 -0.01110 -0.00119 71 2PX -0.01876 0.02894 0.00879 0.00725 0.00007 72 2PY 0.03778 -0.03084 0.01415 0.00974 0.00322 73 2PZ -0.01919 0.00590 -0.00781 0.00951 -0.00014 74 3S 0.00759 0.01883 -0.01075 -0.01317 -0.00214 75 3PX 0.00212 0.01525 0.01168 0.02591 -0.00001 76 3PY 0.01999 -0.01400 0.01087 0.00043 0.00234 77 3PZ -0.01061 0.00198 -0.00060 0.00181 0.00038 78 4XX 0.00025 -0.00136 -0.00009 -0.00184 0.00016 79 4YY 0.00124 -0.00030 0.00096 -0.00139 0.00024 80 4ZZ -0.00178 0.00052 -0.00104 0.00302 -0.00018 81 4XY -0.00332 0.00386 -0.00075 -0.00070 0.00005 82 4XZ 0.00223 -0.00030 0.00030 -0.00331 0.00004 83 4YZ -0.00113 0.00192 -0.00024 -0.00210 -0.00011 84 10 H 1S -0.01551 0.00461 -0.00868 0.01588 -0.00102 85 2S -0.01633 0.00052 -0.00611 0.04632 -0.00149 86 11 H 1S 0.02903 -0.02798 0.00191 -0.01086 0.00093 87 2S 0.03175 -0.03432 0.00867 0.00005 0.00148 88 12 C 1S 0.00441 0.00499 -0.00338 0.00421 -0.00459 89 2S 0.01059 -0.02105 0.01576 -0.01115 0.00750 90 2PX 0.11157 -0.07658 0.02048 -0.01862 -0.00271 91 2PY -0.03650 0.06038 -0.00791 -0.00406 -0.00845 92 2PZ 0.01166 -0.02815 -0.00141 -0.00352 0.00410 93 3S -0.01028 -0.01948 0.02164 -0.03071 0.00943 94 3PX 0.03078 -0.03677 0.00622 -0.00988 -0.00032 95 3PY -0.00519 0.02799 -0.00331 -0.00577 -0.00413 96 3PZ 0.00163 -0.01347 -0.00116 -0.00521 0.00199 97 4XX 0.00626 -0.00083 0.00184 -0.00295 0.00045 98 4YY -0.00047 0.00012 -0.00316 -0.00182 -0.00040 99 4ZZ -0.00360 0.00212 0.00022 0.00543 -0.00020 100 4XY -0.00832 0.00391 0.00168 0.00217 0.00046 101 4XZ 0.00427 -0.00165 0.00133 0.00683 -0.00034 102 4YZ -0.00156 0.00210 -0.00030 -0.00329 -0.00022 103 13 H 1S -0.01470 0.01625 0.00673 0.02409 -0.00007 104 2S -0.01676 0.01494 0.00266 0.05665 -0.00248 105 14 H 1S -0.03761 0.00957 0.00198 -0.00472 0.00842 106 2S -0.03479 0.01688 0.00091 -0.00994 0.00618 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00011 0.00093 43 4XY -0.00002 -0.00009 0.00094 44 4XZ -0.00012 0.00008 -0.00010 0.00074 45 4YZ -0.00018 0.00010 0.00009 0.00015 0.00022 46 4 C 1S 0.00020 -0.00017 0.00016 0.00014 -0.00002 47 2S -0.00073 0.00026 -0.00024 -0.00032 0.00015 48 2PX -0.00106 0.00041 -0.00258 0.00029 -0.00013 49 2PY 0.00047 -0.00020 0.00039 -0.00010 -0.00015 50 2PZ -0.00014 -0.00113 -0.00043 -0.00205 0.00084 51 3S 0.00019 0.00109 -0.00177 -0.00189 -0.00072 52 3PX -0.00012 0.00026 -0.00240 0.00039 -0.00019 53 3PY -0.00029 -0.00045 0.00086 0.00058 0.00040 54 3PZ 0.00016 -0.00099 -0.00047 -0.00257 0.00005 55 4XX -0.00029 -0.00001 -0.00004 0.00003 0.00004 56 4YY 0.00050 -0.00005 0.00002 -0.00012 -0.00006 57 4ZZ -0.00005 0.00003 0.00004 0.00007 0.00001 58 4XY -0.00003 -0.00004 -0.00020 -0.00007 0.00001 59 4XZ 0.00012 -0.00007 -0.00007 0.00002 0.00006 60 4YZ -0.00006 0.00001 0.00000 -0.00006 -0.00009 61 5 H 1S -0.00240 -0.00014 -0.00079 0.00034 0.00032 62 2S -0.00387 -0.00066 -0.00006 0.00060 0.00073 63 6 H 1S -0.00622 0.00104 -0.00373 0.00157 0.00052 64 2S -0.00591 0.00177 -0.00651 0.00156 0.00022 65 7 H 1S 0.01635 -0.00588 -0.00041 -0.00069 -0.00268 66 2S 0.01521 -0.00220 0.00002 -0.00117 -0.00199 67 8 H 1S 0.00152 -0.00001 0.00019 -0.00033 -0.00022 68 2S 0.00311 -0.00011 0.00006 -0.00063 -0.00045 69 9 C 1S -0.00126 -0.00001 0.00106 0.00071 0.00016 70 2S 0.00279 -0.00027 -0.00219 -0.00173 -0.00015 71 2PX 0.00102 -0.00035 -0.00134 -0.00050 0.00032 72 2PY -0.00827 0.00108 0.00639 0.00346 0.00051 73 2PZ -0.00223 0.00156 0.00175 0.00085 0.00062 74 3S 0.00327 -0.00047 -0.00243 -0.00154 0.00000 75 3PX -0.00007 -0.00009 -0.00026 0.00145 0.00095 76 3PY -0.00475 0.00042 0.00215 0.00165 -0.00001 77 3PZ -0.00169 0.00069 0.00102 0.00031 0.00020 78 4XX -0.00025 -0.00003 0.00019 -0.00001 0.00002 79 4YY 0.00005 -0.00018 -0.00032 -0.00014 -0.00001 80 4ZZ -0.00004 0.00025 0.00017 0.00026 -0.00004 81 4XY 0.00016 0.00007 0.00023 -0.00020 0.00003 82 4XZ -0.00002 -0.00005 0.00005 -0.00004 0.00003 83 4YZ 0.00020 0.00007 -0.00018 0.00009 -0.00008 84 10 H 1S -0.00045 0.00142 0.00071 0.00099 0.00013 85 2S -0.00038 0.00197 0.00123 0.00303 0.00025 86 11 H 1S -0.00206 -0.00036 0.00087 0.00056 -0.00007 87 2S -0.00310 -0.00055 0.00084 0.00158 0.00051 88 12 C 1S 0.00100 0.00098 0.00428 -0.00163 0.00073 89 2S -0.00245 -0.00239 -0.00820 0.00292 -0.00132 90 2PX -0.00220 -0.00380 -0.01027 0.00392 -0.00212 91 2PY 0.01045 0.00140 -0.00221 -0.00252 -0.00037 92 2PZ -0.00028 -0.00555 -0.00281 -0.00928 0.00287 93 3S -0.00561 -0.00133 -0.00934 0.00201 -0.00141 94 3PX -0.00218 -0.00105 -0.00512 0.00117 -0.00122 95 3PY 0.00489 0.00000 -0.00031 -0.00155 -0.00043 96 3PZ -0.00030 -0.00227 -0.00174 -0.00441 0.00115 97 4XX -0.00057 -0.00044 0.00028 -0.00029 0.00004 98 4YY 0.00068 -0.00009 -0.00016 -0.00042 -0.00003 99 4ZZ 0.00002 0.00050 0.00026 0.00073 0.00000 100 4XY -0.00028 0.00026 0.00040 -0.00017 0.00020 101 4XZ 0.00011 -0.00002 -0.00013 0.00060 0.00008 102 4YZ 0.00016 0.00010 -0.00009 -0.00012 -0.00009 103 13 H 1S -0.00049 0.00336 0.00020 0.00780 -0.00153 104 2S 0.00061 0.00378 0.00198 0.00757 -0.00054 105 14 H 1S -0.00407 -0.00106 0.00269 -0.00335 0.00135 106 2S -0.00372 -0.00077 0.00466 -0.00442 0.00115 46 47 48 49 50 46 4 C 1S 2.05313 47 2S -0.06409 0.32777 48 2PX -0.00430 0.00283 0.41183 49 2PY -0.00010 -0.00462 -0.01377 0.41487 50 2PZ 0.00048 0.00197 -0.00963 -0.00844 0.33536 51 3S -0.16577 0.26499 0.01308 0.00067 -0.01553 52 3PX 0.00467 -0.01241 0.13760 -0.00680 0.01657 53 3PY -0.00395 0.01893 -0.01663 0.13210 0.01652 54 3PZ 0.00021 -0.00074 0.01344 0.01465 0.23473 55 4XX -0.01632 -0.00454 -0.00052 -0.01251 0.00390 56 4YY -0.02057 0.00309 -0.00117 0.02054 -0.00365 57 4ZZ -0.01143 -0.01566 -0.00143 -0.00060 -0.00061 58 4XY 0.00035 -0.00104 -0.01512 0.00162 0.00268 59 4XZ 0.00079 -0.00159 0.00401 0.00287 0.00996 60 4YZ 0.00115 -0.00233 0.00125 -0.00330 -0.00613 61 5 H 1S 0.01347 -0.02786 -0.04297 0.00560 0.00635 62 2S 0.01785 -0.03187 -0.09840 0.00491 0.01386 63 6 H 1S -0.00777 0.01764 0.02480 -0.01910 -0.01134 64 2S -0.01286 0.02768 0.05262 -0.04447 -0.01787 65 7 H 1S -0.00078 0.00091 -0.00308 -0.00272 -0.00151 66 2S -0.00018 -0.00139 -0.01250 -0.00031 0.00170 67 8 H 1S -0.06055 0.11521 -0.00373 0.26312 -0.02956 68 2S -0.01403 0.02925 0.00654 0.23791 -0.02762 69 9 C 1S 0.01221 -0.02326 0.05453 0.03123 -0.01531 70 2S -0.02210 0.03840 -0.11162 -0.05989 0.03005 71 2PX -0.06173 0.12864 -0.23709 -0.12485 0.05882 72 2PY -0.03147 0.06754 -0.12919 -0.05890 0.01758 73 2PZ 0.01575 -0.03597 0.06565 0.03758 0.02129 74 3S -0.00350 0.01920 -0.12199 -0.09066 0.06163 75 3PX -0.01681 0.04537 -0.11589 -0.05945 0.03342 76 3PY -0.00654 0.01687 -0.06506 -0.02201 0.00199 77 3PZ 0.00376 -0.01163 0.03632 0.01695 0.00352 78 4XX -0.00472 0.00849 0.00037 -0.00906 0.00415 79 4YY 0.00009 -0.00114 0.00027 0.00964 0.00070 80 4ZZ 0.00237 -0.00540 0.00514 0.00315 -0.00621 81 4XY -0.00463 0.00883 -0.01003 0.00118 0.00390 82 4XZ 0.00199 -0.00362 0.00391 0.00293 0.00847 83 4YZ 0.00112 -0.00211 0.00327 0.00051 0.00455 84 10 H 1S 0.00788 -0.02238 0.02386 0.01113 -0.01333 85 2S 0.01329 -0.02884 0.03726 0.02407 -0.06122 86 11 H 1S 0.00852 -0.01904 0.03486 -0.00183 -0.00406 87 2S 0.01045 -0.02027 0.06578 -0.00093 0.00352 88 12 C 1S -0.00223 0.00477 -0.00625 -0.00841 -0.00178 89 2S 0.00524 -0.01255 0.01573 0.02154 0.00827 90 2PX 0.00538 -0.01373 0.01911 0.00866 -0.00798 91 2PY 0.01140 -0.02864 0.02518 0.03595 -0.00251 92 2PZ -0.00064 0.00217 0.00289 0.00505 0.00302 93 3S 0.00175 -0.00520 0.02928 0.04237 0.00722 94 3PX 0.00087 -0.00212 0.01748 -0.00755 -0.03608 95 3PY 0.00802 -0.01688 0.02031 0.03265 -0.01069 96 3PZ -0.00109 0.00004 0.00082 0.01524 -0.00392 97 4XX -0.00029 0.00081 -0.00002 -0.00030 0.00224 98 4YY -0.00064 0.00114 -0.00334 -0.00235 0.00137 99 4ZZ 0.00050 -0.00125 0.00094 0.00174 -0.00266 100 4XY -0.00163 0.00368 -0.00780 -0.00527 -0.00001 101 4XZ 0.00019 -0.00053 -0.00089 -0.00021 -0.00332 102 4YZ 0.00056 -0.00134 0.00212 0.00169 0.00281 103 13 H 1S 0.00241 -0.00618 0.00205 0.00548 -0.01334 104 2S 0.00283 -0.00766 -0.00243 0.00560 -0.05026 105 14 H 1S -0.00795 0.01945 -0.02630 -0.01792 0.01345 106 2S -0.01033 0.02618 -0.04118 -0.03855 -0.00062 51 52 53 54 55 51 3S 0.24459 52 3PX -0.00585 0.05315 53 3PY 0.00843 -0.00656 0.04860 54 3PZ -0.00949 0.01760 0.01653 0.17000 55 4XX -0.00510 0.00035 -0.00360 0.00212 0.00136 56 4YY 0.00496 -0.00092 0.00605 -0.00126 -0.00102 57 4ZZ -0.01153 0.00017 -0.00113 -0.00077 0.00031 58 4XY -0.00158 -0.00385 0.00131 0.00125 0.00010 59 4XZ -0.00219 0.00180 0.00160 0.00786 0.00003 60 4YZ -0.00146 0.00009 -0.00161 -0.00401 0.00012 61 5 H 1S -0.05372 -0.01141 0.01052 0.00109 0.00896 62 2S -0.05767 -0.02874 0.01462 0.00311 0.00726 63 6 H 1S 0.04373 0.02450 -0.01089 -0.01060 0.00032 64 2S 0.05218 0.03386 -0.02141 -0.01490 0.00121 65 7 H 1S 0.01400 0.00339 -0.00229 0.00016 -0.00104 66 2S 0.01502 -0.00078 -0.00334 0.00296 -0.00223 67 8 H 1S 0.10217 -0.00903 0.08806 -0.00767 -0.01095 68 2S 0.03256 -0.00175 0.07245 -0.00591 -0.01006 69 9 C 1S 0.00441 0.00495 0.00342 -0.00422 -0.00453 70 2S 0.01058 -0.02091 -0.01593 0.01117 0.00739 71 2PX 0.11130 -0.07595 -0.02103 0.01868 -0.00291 72 2PY 0.03742 -0.06093 -0.00858 -0.00393 0.00845 73 2PZ -0.01164 0.02813 -0.00119 -0.00352 -0.00406 74 3S -0.01029 -0.01928 -0.02179 0.03075 0.00930 75 3PX 0.03075 -0.03650 -0.00649 0.00995 -0.00043 76 3PY 0.00545 -0.02826 -0.00359 -0.00569 0.00413 77 3PZ -0.00163 0.01346 -0.00106 -0.00522 -0.00196 78 4XX 0.00615 -0.00077 -0.00187 0.00292 0.00046 79 4YY -0.00035 0.00005 0.00319 0.00185 -0.00041 80 4ZZ -0.00361 0.00212 -0.00020 -0.00542 -0.00020 81 4XY 0.00838 -0.00393 0.00160 0.00218 -0.00045 82 4XZ -0.00425 0.00163 0.00134 0.00681 0.00034 83 4YZ -0.00159 0.00211 0.00032 0.00334 -0.00022 84 10 H 1S -0.01472 0.01629 -0.00660 -0.02409 -0.00007 85 2S -0.01679 0.01496 -0.00253 -0.05664 -0.00245 86 11 H 1S -0.03760 0.00960 -0.00191 0.00473 0.00846 87 2S -0.03477 0.01690 -0.00078 0.00995 0.00625 88 12 C 1S 0.00075 -0.00545 -0.00205 -0.00375 0.00045 89 2S -0.00608 0.01152 0.00642 0.01110 -0.00122 90 2PX -0.01845 0.02877 -0.00869 -0.00732 0.00008 91 2PY -0.03796 0.03097 0.01433 0.00967 -0.00331 92 2PZ 0.01919 -0.00581 -0.00787 0.00948 0.00011 93 3S 0.00758 0.01875 0.01089 0.01316 -0.00218 94 3PX 0.00228 0.01523 -0.01165 -0.02592 0.00000 95 3PY -0.01999 0.01404 0.01089 0.00022 -0.00237 96 3PZ 0.01061 -0.00196 -0.00062 0.00178 -0.00040 97 4XX 0.00021 -0.00131 0.00009 0.00185 0.00016 98 4YY 0.00129 -0.00035 -0.00097 0.00138 0.00024 99 4ZZ -0.00179 0.00051 0.00104 -0.00302 -0.00018 100 4XY 0.00332 -0.00386 -0.00077 -0.00069 -0.00005 101 4XZ -0.00222 0.00028 0.00030 -0.00333 -0.00004 102 4YZ -0.00114 0.00192 0.00026 0.00208 -0.00011 103 13 H 1S -0.01553 0.00454 0.00873 -0.01587 -0.00101 104 2S -0.01635 0.00047 0.00613 -0.04633 -0.00147 105 14 H 1S 0.02904 -0.02797 -0.00213 0.01085 0.00095 106 2S 0.03175 -0.03426 -0.00895 -0.00007 0.00149 56 57 58 59 60 56 4YY 0.00183 57 4ZZ -0.00011 0.00093 58 4XY 0.00001 0.00009 0.00094 59 4XZ 0.00012 -0.00008 -0.00010 0.00075 60 4YZ -0.00018 0.00009 -0.00009 -0.00014 0.00022 61 5 H 1S -0.00617 0.00104 0.00387 -0.00158 0.00050 62 2S -0.00582 0.00177 0.00663 -0.00156 0.00021 63 6 H 1S -0.00239 -0.00014 0.00081 -0.00034 0.00032 64 2S -0.00387 -0.00066 0.00011 -0.00060 0.00073 65 7 H 1S 0.00151 -0.00001 -0.00021 0.00033 -0.00022 66 2S 0.00311 -0.00011 -0.00011 0.00063 -0.00044 67 8 H 1S 0.01635 -0.00588 0.00016 0.00071 -0.00267 68 2S 0.01521 -0.00220 -0.00026 0.00119 -0.00198 69 9 C 1S 0.00094 0.00098 -0.00433 0.00162 0.00074 70 2S -0.00234 -0.00239 0.00829 -0.00291 -0.00134 71 2PX -0.00198 -0.00379 0.01028 -0.00388 -0.00215 72 2PY -0.01050 -0.00143 -0.00195 -0.00255 0.00034 73 2PZ 0.00024 0.00555 -0.00284 -0.00927 -0.00294 74 3S -0.00548 -0.00133 0.00948 -0.00200 -0.00142 75 3PX -0.00207 -0.00105 0.00514 -0.00115 -0.00123 76 3PY -0.00491 -0.00001 -0.00018 -0.00156 0.00041 77 3PZ 0.00028 0.00227 -0.00176 -0.00441 -0.00118 78 4XX -0.00058 -0.00044 -0.00027 0.00029 0.00004 79 4YY 0.00069 -0.00009 0.00016 0.00042 -0.00003 80 4ZZ 0.00001 0.00050 -0.00026 -0.00073 0.00000 81 4XY 0.00028 -0.00027 0.00039 -0.00017 -0.00020 82 4XZ -0.00011 0.00002 -0.00013 0.00060 -0.00008 83 4YZ 0.00016 0.00010 0.00009 0.00013 -0.00009 84 10 H 1S -0.00049 0.00336 -0.00020 -0.00779 -0.00159 85 2S 0.00058 0.00378 -0.00201 -0.00756 -0.00060 86 11 H 1S -0.00411 -0.00106 -0.00257 0.00334 0.00138 87 2S -0.00378 -0.00076 -0.00457 0.00442 0.00118 88 12 C 1S -0.00128 -0.00001 -0.00105 -0.00071 0.00016 89 2S 0.00282 -0.00027 0.00215 0.00172 -0.00014 90 2PX 0.00097 -0.00034 0.00128 0.00047 0.00033 91 2PY 0.00837 -0.00108 0.00629 0.00347 -0.00048 92 2PZ 0.00226 -0.00156 0.00173 0.00085 -0.00062 93 3S 0.00331 -0.00047 0.00238 0.00154 0.00001 94 3PX -0.00010 -0.00009 0.00024 -0.00147 0.00094 95 3PY 0.00478 -0.00042 0.00209 0.00164 0.00003 96 3PZ 0.00170 -0.00069 0.00100 0.00031 -0.00020 97 4XX -0.00025 -0.00003 -0.00019 0.00002 0.00002 98 4YY 0.00006 -0.00018 0.00033 0.00014 -0.00001 99 4ZZ -0.00004 0.00025 -0.00017 -0.00026 -0.00004 100 4XY -0.00016 -0.00007 0.00023 -0.00020 -0.00003 101 4XZ 0.00002 0.00005 0.00005 -0.00004 -0.00003 102 4YZ 0.00021 0.00007 0.00017 -0.00009 -0.00009 103 13 H 1S -0.00046 0.00142 -0.00071 -0.00099 0.00012 104 2S -0.00040 0.00197 -0.00124 -0.00304 0.00022 105 14 H 1S -0.00207 -0.00036 -0.00084 -0.00056 -0.00008 106 2S -0.00312 -0.00055 -0.00080 -0.00158 0.00050 61 62 63 64 65 61 5 H 1S 0.21740 62 2S 0.17609 0.16575 63 6 H 1S -0.01893 -0.01987 0.21740 64 2S -0.01987 -0.02305 0.17609 0.16575 65 7 H 1S -0.01008 -0.02288 -0.02425 -0.02635 0.21636 66 2S -0.02093 -0.03375 -0.02917 -0.03316 0.17244 67 8 H 1S -0.02425 -0.02635 -0.01008 -0.02288 0.00438 68 2S -0.02917 -0.03317 -0.02092 -0.03375 0.00921 69 9 C 1S -0.00789 -0.01096 -0.00130 -0.00079 -0.00571 70 2S 0.01661 0.02277 0.00281 0.00229 0.01303 71 2PX 0.03635 0.07302 0.00358 0.00012 0.00236 72 2PY 0.01685 0.02780 -0.00111 -0.00155 -0.03252 73 2PZ -0.00860 -0.01979 -0.00040 0.00002 -0.00757 74 3S 0.04593 0.05238 0.00727 0.00707 0.02707 75 3PX 0.03085 0.04990 -0.00119 -0.00430 -0.00307 76 3PY 0.01911 0.02391 0.00358 0.00344 -0.02478 77 3PZ -0.01016 -0.01480 -0.00255 -0.00142 -0.01166 78 4XX -0.00182 -0.00157 0.00054 0.00130 -0.00085 79 4YY 0.00045 0.00061 -0.00003 -0.00043 -0.00073 80 4ZZ -0.00032 -0.00144 0.00021 0.00003 0.00070 81 4XY 0.00114 0.00265 -0.00096 -0.00247 0.00194 82 4XZ -0.00002 -0.00052 -0.00063 -0.00095 0.00001 83 4YZ -0.00012 -0.00024 -0.00022 -0.00047 0.00096 84 10 H 1S -0.00318 -0.01204 0.00112 0.00169 0.00135 85 2S -0.00621 -0.01493 0.00146 0.00102 0.00348 86 11 H 1S -0.00767 -0.01813 0.00198 0.00690 -0.01008 87 2S -0.01638 -0.02585 0.00285 0.01038 -0.02049 88 12 C 1S -0.00130 -0.00079 -0.00789 -0.01096 0.01202 89 2S 0.00281 0.00229 0.01661 0.02277 -0.02528 90 2PX 0.00357 0.00011 0.03648 0.07324 -0.03123 91 2PY 0.00114 0.00156 -0.01655 -0.02721 0.03838 92 2PZ 0.00040 -0.00002 0.00862 0.01981 -0.01157 93 3S 0.00726 0.00706 0.04591 0.05238 -0.05736 94 3PX -0.00117 -0.00428 0.03099 0.05008 -0.02346 95 3PY -0.00359 -0.00348 -0.01887 -0.02351 0.01985 96 3PZ 0.00255 0.00141 0.01018 0.01482 -0.00748 97 4XX 0.00053 0.00126 -0.00181 -0.00153 -0.00361 98 4YY -0.00002 -0.00039 0.00043 0.00057 0.00609 99 4ZZ 0.00021 0.00003 -0.00032 -0.00144 0.00047 100 4XY 0.00097 0.00249 -0.00116 -0.00267 -0.00410 101 4XZ 0.00063 0.00096 0.00002 0.00053 0.00047 102 4YZ -0.00022 -0.00046 -0.00013 -0.00024 -0.00011 103 13 H 1S 0.00112 0.00169 -0.00318 -0.01203 0.00103 104 2S 0.00146 0.00102 -0.00620 -0.01492 0.01047 105 14 H 1S 0.00198 0.00690 -0.00767 -0.01814 -0.01892 106 2S 0.00285 0.01038 -0.01638 -0.02587 -0.01824 66 67 68 69 70 66 2S 0.15729 67 8 H 1S 0.00922 0.21637 68 2S 0.01818 0.17245 0.15730 69 9 C 1S -0.00739 0.01201 0.01433 2.05057 70 2S 0.01755 -0.02527 -0.02648 -0.05344 0.30585 71 2PX 0.01282 -0.03092 -0.06087 0.00247 -0.00257 72 2PY -0.05578 -0.03863 -0.07354 -0.00076 -0.00212 73 2PZ -0.01175 0.01156 0.02264 -0.00108 -0.00031 74 3S 0.02651 -0.05735 -0.05471 -0.18477 0.28062 75 3PX 0.00067 -0.02331 -0.03578 0.00061 -0.00742 76 3PY -0.03565 -0.02005 -0.03325 -0.00049 0.00213 77 3PZ -0.01293 0.00748 0.01157 0.00006 0.00074 78 4XX -0.00168 -0.00367 -0.00594 -0.01693 -0.00268 79 4YY -0.00028 0.00614 0.00605 -0.01550 -0.00534 80 4ZZ 0.00054 0.00047 0.00181 -0.01778 -0.00063 81 4XY 0.00306 0.00401 0.00126 0.00144 -0.00292 82 4XZ -0.00019 -0.00048 0.00023 -0.00048 0.00121 83 4YZ 0.00190 -0.00011 0.00092 0.00038 -0.00101 84 10 H 1S -0.00072 0.00102 0.01035 -0.05145 0.09940 85 2S 0.00192 0.01045 0.01857 -0.00471 0.01826 86 11 H 1S -0.02200 -0.01892 -0.01723 -0.05327 0.10302 87 2S -0.03305 -0.01824 -0.01671 -0.00731 0.02275 88 12 C 1S 0.01433 -0.00571 -0.00739 0.01061 -0.01957 89 2S -0.02648 0.01303 0.01756 -0.01957 0.03181 90 2PX -0.06145 0.00210 0.01237 -0.00294 0.00497 91 2PY 0.07304 0.03254 0.05589 -0.06110 0.12520 92 2PZ -0.02266 0.00758 0.01178 -0.02041 0.04376 93 3S -0.05472 0.02707 0.02652 0.00429 0.00839 94 3PX -0.03603 -0.00328 0.00038 -0.00173 0.00359 95 3PY 0.03295 0.02475 0.03566 -0.01382 0.03867 96 3PZ -0.01157 0.01166 0.01294 -0.00541 0.01632 97 4XX -0.00592 -0.00082 -0.00164 0.00213 -0.00480 98 4YY 0.00603 -0.00075 -0.00032 -0.00594 0.01055 99 4ZZ 0.00181 0.00070 0.00054 0.00144 -0.00369 100 4XY -0.00138 -0.00194 -0.00308 0.00022 -0.00031 101 4XZ -0.00024 -0.00002 0.00017 0.00015 -0.00043 102 4YZ 0.00092 0.00096 0.00190 -0.00299 0.00559 103 13 H 1S 0.01037 0.00136 -0.00072 0.00783 -0.02115 104 2S 0.01859 0.00348 0.00192 0.01042 -0.02382 105 14 H 1S -0.01724 -0.01008 -0.02200 0.00854 -0.01914 106 2S -0.01671 -0.02050 -0.03305 0.00994 -0.02050 71 72 73 74 75 71 2PX 0.39561 72 2PY -0.00740 0.38806 73 2PZ 0.00387 -0.00491 0.40178 74 3S 0.03118 0.00031 -0.00991 0.28464 75 3PX 0.18240 0.00496 -0.00586 0.01364 0.09148 76 3PY -0.00265 0.16845 0.00039 0.00281 0.00270 77 3PZ -0.00634 0.00225 0.18339 -0.00739 -0.00751 78 4XX 0.00109 0.01343 -0.01050 -0.00072 0.00062 79 4YY -0.00002 -0.01090 -0.00958 -0.00470 -0.00002 80 4ZZ -0.00538 0.00067 0.02331 -0.00041 -0.00266 81 4XY 0.01749 -0.00151 0.00303 -0.00200 0.00778 82 4XZ -0.00996 0.00257 -0.00727 0.00149 -0.00404 83 4YZ 0.00317 -0.00985 0.00315 -0.00032 0.00156 84 10 H 1S -0.03608 0.00300 0.26271 0.08227 -0.02290 85 2S -0.02832 0.00216 0.23387 0.00452 -0.01450 86 11 H 1S -0.20397 0.12942 -0.11603 0.08510 -0.09117 87 2S -0.17937 0.11953 -0.10772 0.01135 -0.07670 88 12 C 1S -0.00344 0.06108 0.02039 0.00429 -0.00185 89 2S 0.00601 -0.12517 -0.04371 0.00840 0.00391 90 2PX 0.01059 -0.00198 0.00037 0.01223 0.00099 91 2PY 0.00445 -0.28930 -0.09436 0.13085 0.00046 92 2PZ 0.00040 -0.09445 -0.02765 0.03439 -0.01350 93 3S 0.01331 -0.13074 -0.03428 -0.01401 0.00389 94 3PX 0.00108 0.00063 0.01385 0.00357 -0.00507 95 3PY -0.01043 -0.13138 -0.04394 0.03871 -0.00665 96 3PZ -0.00086 -0.04872 -0.01340 0.01169 -0.00767 97 4XX -0.00099 0.00874 0.00055 -0.00509 -0.00076 98 4YY -0.00057 -0.00463 -0.00753 0.01087 -0.00103 99 4ZZ -0.00003 0.00347 0.00954 -0.00360 0.00133 100 4XY 0.01091 -0.00030 -0.00014 -0.00039 0.00531 101 4XZ 0.00158 0.00053 0.00047 0.00018 0.00197 102 4YZ -0.00006 -0.00758 0.00663 0.00556 -0.00062 103 13 H 1S 0.00450 0.01845 0.03021 -0.02491 0.01420 104 2S 0.00234 0.03604 0.06877 -0.02505 0.01349 105 14 H 1S 0.01377 0.03189 -0.00469 -0.03408 0.00455 106 2S 0.02632 0.06407 -0.00492 -0.02874 0.00824 76 77 78 79 80 76 3PY 0.07641 77 3PZ 0.00243 0.08498 78 4XX 0.00513 -0.00454 0.00125 79 4YY -0.00438 -0.00445 -0.00007 0.00120 80 4ZZ 0.00062 0.01072 -0.00061 -0.00061 0.00191 81 4XY -0.00108 0.00097 -0.00005 0.00015 -0.00012 82 4XZ 0.00090 -0.00331 0.00032 0.00018 -0.00048 83 4YZ -0.00413 0.00123 -0.00040 0.00017 0.00020 84 10 H 1S 0.00456 0.12136 -0.00789 -0.00857 0.01707 85 2S 0.00360 0.10778 -0.00760 -0.00723 0.01662 86 11 H 1S 0.05599 -0.04703 0.00677 -0.00242 -0.00415 87 2S 0.05035 -0.04384 0.00724 -0.00115 -0.00470 88 12 C 1S 0.01380 0.00540 0.00213 -0.00594 0.00144 89 2S -0.03864 -0.01630 -0.00481 0.01055 -0.00369 90 2PX 0.01152 0.00125 -0.00077 -0.00077 0.00000 91 2PY -0.13130 -0.04866 -0.00874 0.00461 -0.00347 92 2PZ -0.04409 -0.01339 -0.00055 0.00753 -0.00954 93 3S -0.03868 -0.01165 -0.00509 0.01087 -0.00360 94 3PX 0.00710 0.00784 -0.00065 -0.00113 0.00134 95 3PY -0.05973 -0.02175 -0.00406 0.00258 -0.00157 96 3PZ -0.02184 -0.00665 -0.00071 0.00380 -0.00427 97 4XX 0.00406 0.00071 0.00044 0.00007 -0.00030 98 4YY -0.00259 -0.00380 0.00007 0.00006 -0.00052 99 4ZZ 0.00158 0.00427 -0.00030 -0.00051 0.00107 100 4XY -0.00032 -0.00008 0.00005 0.00013 -0.00021 101 4XZ 0.00032 0.00006 -0.00011 -0.00020 0.00023 102 4YZ -0.00320 0.00296 -0.00045 -0.00017 0.00045 103 13 H 1S 0.01409 0.01515 -0.00220 -0.00191 0.00683 104 2S 0.01767 0.03145 -0.00272 -0.00488 0.00960 105 14 H 1S 0.01484 0.00073 0.00213 0.00471 -0.00388 106 2S 0.02614 0.00046 0.00359 0.00160 -0.00333 81 82 83 84 85 81 4XY 0.00130 82 4XZ -0.00044 0.00072 83 4YZ 0.00021 -0.00006 0.00058 84 10 H 1S -0.00097 -0.00439 0.00139 0.21337 85 2S -0.00027 -0.00557 0.00161 0.17291 0.16547 86 11 H 1S -0.01189 0.00870 -0.00604 -0.02263 -0.04941 87 2S -0.01058 0.00792 -0.00533 -0.04778 -0.05403 88 12 C 1S -0.00015 -0.00012 -0.00299 0.00783 0.01041 89 2S 0.00017 0.00038 0.00559 -0.02114 -0.02379 90 2PX -0.01091 -0.00158 -0.00014 0.00465 0.00266 91 2PY -0.00052 0.00046 0.00758 -0.01843 -0.03597 92 2PZ -0.00022 0.00053 -0.00663 -0.03023 -0.06879 93 3S 0.00024 -0.00022 0.00556 -0.02487 -0.02499 94 3PX -0.00530 -0.00197 -0.00066 0.01431 0.01364 95 3PY -0.00043 0.00028 0.00320 -0.01398 -0.01754 96 3PZ -0.00013 0.00008 -0.00296 -0.01517 -0.03147 97 4XX -0.00006 0.00012 -0.00045 -0.00218 -0.00270 98 4YY -0.00011 0.00020 -0.00017 -0.00193 -0.00489 99 4ZZ 0.00021 -0.00024 0.00045 0.00683 0.00960 100 4XY 0.00092 -0.00027 0.00003 -0.00142 -0.00106 101 4XZ -0.00027 -0.00016 0.00008 0.00105 0.00274 102 4YZ -0.00003 -0.00009 0.00035 0.00620 0.00410 103 13 H 1S 0.00141 -0.00110 0.00619 0.03042 0.05761 104 2S 0.00108 -0.00278 0.00408 0.05761 0.08639 105 14 H 1S 0.00634 0.00077 -0.00238 -0.02208 -0.02782 106 2S 0.00596 -0.00001 -0.00378 -0.02124 -0.02631 86 87 88 89 90 86 11 H 1S 0.21525 87 2S 0.17265 0.15700 88 12 C 1S 0.00855 0.00995 2.05057 89 2S -0.01915 -0.02051 -0.05344 0.30585 90 2PX 0.01402 0.02683 0.00246 -0.00258 0.39550 91 2PY -0.03177 -0.06387 0.00078 0.00210 0.00748 92 2PZ 0.00470 0.00494 0.00108 0.00032 -0.00384 93 3S -0.03409 -0.02875 -0.18477 0.28061 0.03121 94 3PX 0.00466 0.00845 0.00061 -0.00740 0.18242 95 3PY -0.01479 -0.02608 0.00049 -0.00218 0.00276 96 3PZ -0.00071 -0.00044 -0.00005 -0.00075 0.00633 97 4XX 0.00222 0.00368 -0.01691 -0.00272 0.00142 98 4YY 0.00462 0.00152 -0.01552 -0.00530 -0.00036 99 4ZZ -0.00389 -0.00334 -0.01777 -0.00063 -0.00535 100 4XY -0.00636 -0.00594 -0.00145 0.00294 -0.01747 101 4XZ -0.00075 0.00004 0.00048 -0.00120 0.00991 102 4YZ -0.00239 -0.00378 0.00039 -0.00102 0.00317 103 13 H 1S -0.02209 -0.02126 -0.05145 0.09939 -0.03593 104 2S -0.02783 -0.02632 -0.00471 0.01825 -0.02818 105 14 H 1S -0.00531 -0.00175 -0.05327 0.10302 -0.20299 106 2S -0.00176 0.00018 -0.00731 0.02275 -0.17847 91 92 93 94 95 91 2PY 0.38819 92 2PZ -0.00495 0.40176 93 3S -0.00008 0.00989 0.28462 94 3PX -0.00484 0.00585 0.01367 0.09152 95 3PY 0.16842 0.00046 -0.00271 -0.00258 0.07635 96 3PZ 0.00230 0.18339 0.00738 0.00749 0.00250 97 4XX -0.01340 0.01046 -0.00074 0.00076 -0.00511 98 4YY 0.01087 0.00963 -0.00467 -0.00017 0.00436 99 4ZZ -0.00070 -0.02332 -0.00041 -0.00264 -0.00064 100 4XY -0.00189 0.00304 0.00203 -0.00777 -0.00123 101 4XZ 0.00256 -0.00722 -0.00148 0.00402 0.00089 102 4YZ 0.00989 -0.00318 -0.00034 0.00156 0.00415 103 13 H 1S -0.00317 -0.26272 0.08228 -0.02280 -0.00470 104 2S -0.00232 -0.23389 0.00454 -0.01440 -0.00371 105 14 H 1S -0.13111 0.11587 0.08508 -0.09075 -0.05672 106 2S -0.12101 0.10759 0.01133 -0.07632 -0.05097 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00452 0.00125 98 4YY 0.00447 -0.00007 0.00120 99 4ZZ -0.01073 -0.00061 -0.00060 0.00192 100 4XY 0.00097 0.00005 -0.00015 0.00012 0.00130 101 4XZ -0.00329 -0.00031 -0.00018 0.00048 -0.00044 102 4YZ -0.00124 -0.00040 0.00017 0.00020 -0.00022 103 13 H 1S -0.12137 -0.00791 -0.00856 0.01708 0.00097 104 2S -0.10779 -0.00760 -0.00723 0.01663 0.00026 105 14 H 1S 0.04694 0.00661 -0.00225 -0.00416 0.01198 106 2S 0.04377 0.00710 -0.00100 -0.00471 0.01066 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00006 0.00058 103 13 H 1S 0.00437 0.00141 0.21337 104 2S 0.00554 0.00164 0.17292 0.16549 105 14 H 1S -0.00864 -0.00610 -0.02263 -0.04940 0.21525 106 2S -0.00787 -0.00538 -0.04779 -0.05402 0.17266 106 106 2S 0.15701 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.01389 0.32805 3 2PX 0.00000 0.00000 0.42461 4 2PY 0.00000 0.00000 0.00000 0.40683 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33770 6 3S -0.02904 0.19852 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06208 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12975 10 4XX -0.00156 0.00117 0.00000 0.00000 0.00000 11 4YY -0.00136 -0.00241 0.00000 0.00000 0.00000 12 4ZZ -0.00092 -0.01094 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00030 0.00000 -0.00182 -0.00004 17 2S -0.00030 0.00713 0.00000 0.03273 0.00066 18 2PX 0.00000 0.00000 0.00052 0.00000 0.00000 19 2PY -0.00182 0.03274 0.00001 0.08523 0.00286 20 2PZ -0.00004 0.00066 0.00000 0.00287 0.00611 21 3S -0.00023 0.00985 -0.00005 0.03053 0.00021 22 3PX 0.00000 0.00004 0.00966 -0.00004 0.00000 23 3PY -0.00143 0.01997 0.00001 0.01993 0.00104 24 3PZ -0.00003 0.00046 0.00000 0.00102 0.00800 25 4XX 0.00000 -0.00041 0.00000 -0.00114 -0.00002 26 4YY -0.00019 0.00328 0.00000 0.00233 0.00028 27 4ZZ 0.00000 -0.00025 0.00000 -0.00053 0.00002 28 4XY 0.00000 0.00000 0.00155 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 30 4YZ -0.00001 0.00013 0.00000 0.00031 0.00130 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00005 -0.00029 0.00000 33 2PX 0.00000 -0.00010 -0.00004 -0.00024 0.00000 34 2PY 0.00000 -0.00024 -0.00008 -0.00056 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 36 3S 0.00004 -0.00135 -0.00236 -0.00128 0.00015 37 3PX 0.00006 -0.00110 -0.00022 -0.00201 -0.00004 38 3PY 0.00006 -0.00188 -0.00202 0.00084 0.00017 39 3PZ 0.00000 0.00001 0.00003 -0.00002 -0.00145 40 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00013 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 -0.00078 -0.00276 -0.00094 0.00000 47 2S -0.00077 0.01400 0.03579 0.01291 0.00002 48 2PX -0.00265 0.03600 0.04632 0.03127 0.00050 49 2PY -0.00102 0.01324 0.03096 0.00023 -0.00021 50 2PZ 0.00000 0.00006 0.00048 -0.00023 0.03459 51 3S -0.00060 0.01562 0.03245 0.00664 -0.00016 52 3PX -0.00154 0.01732 0.00358 0.01209 0.00032 53 3PY -0.00068 0.00963 0.01013 0.00010 -0.00019 54 3PZ 0.00000 0.00002 0.00028 -0.00014 0.05095 55 4XX -0.00015 0.00164 -0.00140 0.00235 0.00001 56 4YY 0.00002 -0.00051 -0.00008 -0.00039 0.00000 57 4ZZ 0.00000 -0.00047 -0.00081 -0.00023 0.00000 58 4XY -0.00019 0.00178 0.00252 -0.00004 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00207 60 4YZ 0.00000 0.00000 0.00001 0.00000 0.00061 61 5 H 1S -0.00199 0.03137 0.07545 0.02096 0.00233 62 2S -0.00119 0.01199 0.05008 0.01369 0.00147 63 6 H 1S 0.00000 -0.00015 -0.00012 -0.00051 -0.00001 64 2S 0.00016 -0.00232 -0.00220 -0.00786 -0.00025 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00011 0.00001 0.00048 0.00001 67 8 H 1S 0.00000 -0.00024 -0.00025 -0.00054 0.00000 68 2S 0.00023 -0.00324 -0.00258 -0.00773 -0.00004 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00006 -0.00024 0.00000 0.00000 71 2PX 0.00000 -0.00029 -0.00083 0.00000 -0.00002 72 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 74 3S 0.00002 -0.00087 -0.00394 0.00000 0.00015 75 3PX 0.00016 -0.00336 -0.00656 0.00000 0.00027 76 3PY 0.00000 0.00000 -0.00001 0.00021 0.00000 77 3PZ 0.00000 -0.00008 -0.00046 0.00000 -0.00066 78 4XX 0.00000 0.00002 0.00012 0.00000 0.00001 79 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 85 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00012 0.00035 0.00003 -0.00001 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 90 2PX 0.00000 -0.00002 -0.00002 -0.00005 0.00000 91 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00003 -0.00049 -0.00047 -0.00059 -0.00001 94 3PX 0.00003 -0.00043 0.00060 -0.00099 0.00015 95 3PY 0.00001 -0.00013 -0.00033 0.00018 -0.00001 96 3PZ 0.00000 -0.00002 -0.00004 -0.00001 -0.00010 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00006 0.00014 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00002 0.00001 0.00000 6 7 8 9 10 6 3S 0.21737 7 3PX 0.00000 0.03993 8 3PY 0.00000 0.00000 0.05167 9 3PZ 0.00000 0.00000 0.00000 0.15739 10 4XX 0.00174 0.00000 0.00000 0.00000 0.00131 11 4YY -0.00126 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00023 0.00000 -0.00143 -0.00003 0.00000 17 2S 0.00985 -0.00004 0.02004 0.00046 -0.00041 18 2PX 0.00005 0.00963 -0.00001 0.00000 0.00000 19 2PY 0.03042 0.00004 0.01989 0.00101 -0.00114 20 2PZ 0.00021 0.00000 0.00104 0.00800 -0.00002 21 3S 0.00165 -0.00006 0.01597 -0.00059 -0.00180 22 3PX 0.00006 0.00997 -0.00002 0.00000 0.00000 23 3PY 0.01585 0.00002 0.00389 0.00039 -0.00182 24 3PZ -0.00059 0.00000 0.00038 0.00764 -0.00005 25 4XX -0.00181 0.00000 -0.00182 -0.00005 0.00002 26 4YY 0.00349 0.00000 0.00121 0.00019 -0.00002 27 4ZZ -0.00050 0.00000 -0.00041 -0.00007 0.00000 28 4XY 0.00000 0.00024 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00005 0.00000 0.00004 0.00117 0.00000 31 3 C 1S 0.00000 -0.00006 0.00011 0.00000 0.00000 32 2S -0.00033 0.00078 -0.00229 0.00004 0.00000 33 2PX 0.00097 0.00027 0.00013 0.00003 0.00000 34 2PY -0.00270 0.00234 -0.00505 -0.00005 0.00001 35 2PZ -0.00011 -0.00006 -0.00013 -0.00114 0.00000 36 3S 0.00065 -0.00084 -0.00302 0.00063 0.00003 37 3PX 0.00030 -0.00014 -0.00072 0.00002 0.00006 38 3PY -0.00269 0.00143 -0.00170 0.00034 0.00001 39 3PZ -0.00027 -0.00015 -0.00025 -0.00689 -0.00001 40 4XX -0.00017 0.00003 -0.00032 0.00000 0.00000 41 4YY 0.00033 -0.00012 0.00069 0.00002 0.00000 42 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 43 4XY 0.00013 0.00002 0.00013 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00005 0.00000 46 4 C 1S -0.00009 -0.00095 -0.00057 0.00001 -0.00013 47 2S 0.00864 0.01477 0.00546 0.00000 0.00153 48 2PX 0.01540 0.00176 0.01394 0.00025 -0.00121 49 2PY 0.01032 0.00575 -0.00007 -0.00014 0.00247 50 2PZ -0.00001 0.00021 -0.00012 0.05096 0.00001 51 3S -0.00272 0.01305 0.00206 -0.00031 0.00100 52 3PX 0.00427 -0.00046 0.00839 0.00032 -0.00042 53 3PY 0.00718 0.00218 0.00198 -0.00021 0.00054 54 3PZ -0.00003 0.00023 -0.00015 0.08676 0.00002 55 4XX 0.00211 -0.00068 0.00088 0.00003 0.00017 56 4YY -0.00118 0.00004 -0.00056 0.00000 -0.00024 57 4ZZ -0.00066 -0.00046 -0.00019 -0.00001 -0.00002 58 4XY 0.00049 0.00005 -0.00005 0.00000 -0.00012 59 4XZ 0.00000 0.00000 0.00000 0.00128 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00035 0.00000 61 5 H 1S 0.04118 0.03187 0.00857 0.00098 0.00395 62 2S 0.03140 0.02637 0.00804 0.00076 0.00417 63 6 H 1S -0.00422 0.00041 -0.00299 -0.00017 0.00000 64 2S -0.01627 0.00058 -0.01159 -0.00075 0.00017 65 7 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 66 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 67 8 H 1S -0.00315 -0.00047 -0.00078 0.00000 -0.00003 68 2S -0.00961 -0.00220 -0.00603 -0.00003 -0.00068 69 9 C 1S 0.00001 0.00007 0.00000 0.00000 0.00000 70 2S -0.00064 -0.00176 0.00000 0.00002 0.00002 71 2PX -0.00181 -0.00148 0.00001 -0.00009 0.00016 72 2PY 0.00000 0.00000 0.00010 0.00000 0.00000 73 2PZ 0.00017 0.00017 0.00000 -0.00123 0.00001 74 3S -0.00091 -0.00657 0.00000 0.00079 0.00041 75 3PX -0.00307 -0.00272 0.00001 0.00069 0.00097 76 3PY 0.00000 0.00000 0.00061 0.00000 0.00000 77 3PZ 0.00041 -0.00011 0.00000 -0.00350 0.00005 78 4XX 0.00023 0.00040 0.00000 0.00011 0.00000 79 4YY -0.00007 -0.00011 0.00000 0.00004 0.00000 80 4ZZ -0.00002 -0.00002 0.00000 -0.00005 0.00000 81 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 82 4XZ -0.00001 0.00001 0.00000 0.00023 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 85 2S -0.00055 0.00001 0.00000 -0.00523 -0.00003 86 11 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 87 2S 0.00092 0.00125 0.00039 -0.00010 -0.00002 88 12 C 1S 0.00003 0.00003 0.00002 0.00000 0.00000 89 2S -0.00051 -0.00057 -0.00029 -0.00004 0.00000 90 2PX -0.00157 -0.00092 -0.00112 0.00000 0.00000 91 2PY -0.00017 -0.00041 0.00018 -0.00005 0.00000 92 2PZ -0.00004 -0.00004 -0.00003 0.00003 0.00000 93 3S -0.00430 -0.00209 -0.00208 -0.00008 0.00001 94 3PX -0.00608 -0.00114 -0.00276 0.00045 0.00006 95 3PY -0.00039 -0.00026 0.00020 -0.00006 -0.00007 96 3PZ -0.00017 -0.00013 -0.00007 -0.00020 0.00000 97 4XX 0.00000 0.00008 -0.00008 0.00000 0.00000 98 4YY 0.00000 -0.00006 0.00002 0.00000 0.00000 99 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 100 4XY 0.00002 0.00003 0.00003 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 104 2S 0.00080 0.00058 0.00067 0.00131 0.00000 105 14 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 106 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 11 12 13 14 15 11 4YY 0.00129 12 4ZZ 0.00008 0.00088 13 4XY 0.00000 0.00000 0.00134 14 4XZ 0.00000 0.00000 0.00000 0.00046 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 16 2 C 1S -0.00019 0.00000 0.00000 0.00000 -0.00001 17 2S 0.00328 -0.00025 0.00000 0.00000 0.00013 18 2PX 0.00000 0.00000 0.00155 0.00004 0.00000 19 2PY 0.00233 -0.00053 0.00000 0.00000 0.00031 20 2PZ 0.00028 0.00002 0.00000 0.00000 0.00130 21 3S 0.00347 -0.00050 0.00000 0.00000 0.00005 22 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 23 3PY 0.00121 -0.00041 0.00000 0.00000 0.00004 24 3PZ 0.00019 -0.00007 0.00000 0.00000 0.00117 25 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 26 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00023 -0.00001 0.00000 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00000 33 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 34 2PY 0.00004 0.00000 0.00006 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 36 3S 0.00012 0.00002 0.00019 0.00000 0.00000 37 3PX 0.00009 -0.00001 0.00003 0.00000 -0.00001 38 3PY 0.00021 0.00003 0.00019 0.00000 0.00001 39 3PZ 0.00003 -0.00001 -0.00001 -0.00005 0.00031 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 0.00000 -0.00020 0.00000 0.00000 47 2S -0.00051 -0.00044 0.00175 0.00000 0.00001 48 2PX -0.00052 -0.00066 0.00215 0.00000 0.00002 49 2PY -0.00043 -0.00030 -0.00005 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00001 0.00178 0.00078 51 3S -0.00059 -0.00084 0.00084 -0.00001 0.00000 52 3PX -0.00050 -0.00042 0.00009 0.00000 0.00000 53 3PY -0.00064 -0.00031 -0.00002 0.00000 0.00000 54 3PZ -0.00002 0.00000 0.00000 0.00109 0.00056 55 4XX -0.00019 -0.00003 -0.00017 0.00000 0.00000 56 4YY 0.00005 0.00001 0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 58 4XY 0.00000 -0.00004 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00007 0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 61 5 H 1S -0.00095 -0.00072 0.00304 0.00030 0.00006 62 2S -0.00164 -0.00070 0.00069 0.00006 0.00001 63 6 H 1S 0.00001 0.00000 0.00006 0.00000 0.00000 64 2S -0.00025 0.00007 0.00030 0.00001 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 67 8 H 1S 0.00011 0.00000 0.00007 0.00000 0.00000 68 2S 0.00110 0.00009 0.00016 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00012 0.00001 0.00000 0.00002 0.00000 75 3PX -0.00029 0.00004 0.00000 0.00004 0.00000 76 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 77 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00001 0.00001 -0.00002 0.00000 0.00000 94 3PX -0.00006 0.00000 -0.00005 0.00001 0.00000 95 3PY 0.00004 0.00000 0.00001 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05262 17 2S -0.01389 0.32805 18 2PX 0.00000 0.00000 0.42452 19 2PY 0.00000 0.00000 0.00000 0.40694 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33769 21 3S -0.02904 0.19853 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06207 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12977 25 4XX -0.00156 0.00120 0.00000 0.00000 0.00000 26 4YY -0.00135 -0.00243 0.00000 0.00000 0.00000 27 4ZZ -0.00092 -0.01094 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00078 -0.00273 -0.00097 0.00000 32 2S -0.00077 0.01400 0.03544 0.01326 0.00002 33 2PX -0.00262 0.03565 0.04509 0.03178 0.00050 34 2PY -0.00104 0.01359 0.03147 0.00044 -0.00021 35 2PZ 0.00000 0.00006 0.00048 -0.00023 0.03459 36 3S -0.00060 0.01562 0.03220 0.00689 -0.00016 37 3PX -0.00152 0.01710 0.00334 0.01228 0.00032 38 3PY -0.00070 0.00984 0.01030 -0.00003 -0.00019 39 3PZ 0.00000 0.00002 0.00027 -0.00014 0.05096 40 4XX -0.00014 0.00160 -0.00143 0.00236 0.00001 41 4YY 0.00002 -0.00050 -0.00002 -0.00041 0.00000 42 4ZZ 0.00000 -0.00047 -0.00080 -0.00024 0.00000 43 4XY -0.00019 0.00181 0.00251 -0.00003 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00205 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00063 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00008 -0.00005 -0.00029 0.00000 48 2PX 0.00000 -0.00010 -0.00004 -0.00024 -0.00001 49 2PY 0.00000 -0.00023 -0.00008 -0.00055 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 51 3S 0.00004 -0.00135 -0.00240 -0.00124 0.00015 52 3PX 0.00006 -0.00112 -0.00026 -0.00200 -0.00004 53 3PY 0.00006 -0.00185 -0.00202 0.00088 0.00017 54 3PZ 0.00000 0.00001 0.00003 -0.00002 -0.00145 55 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 56 4YY 0.00000 0.00003 0.00000 0.00013 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 H 1S 0.00000 -0.00014 -0.00011 -0.00051 -0.00001 62 2S 0.00016 -0.00232 -0.00213 -0.00793 -0.00026 63 6 H 1S -0.00199 0.03137 0.07610 0.02032 0.00232 64 2S -0.00119 0.01198 0.05051 0.01327 0.00145 65 7 H 1S 0.00000 -0.00024 -0.00024 -0.00055 0.00000 66 2S 0.00023 -0.00324 -0.00250 -0.00780 -0.00004 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00011 0.00001 0.00048 0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 71 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 72 2PY 0.00000 -0.00001 -0.00003 0.00001 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00003 -0.00049 -0.00048 -0.00058 -0.00001 75 3PX 0.00003 -0.00043 0.00059 -0.00098 0.00015 76 3PY 0.00001 -0.00013 -0.00033 0.00017 -0.00001 77 3PZ 0.00000 -0.00002 -0.00004 -0.00001 -0.00010 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00001 0.00000 0.00006 0.00014 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00002 0.00001 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00006 -0.00024 0.00000 0.00000 90 2PX 0.00000 -0.00030 -0.00083 0.00000 -0.00002 91 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 92 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 93 3S 0.00002 -0.00087 -0.00395 0.00001 0.00015 94 3PX 0.00016 -0.00337 -0.00660 0.00001 0.00027 95 3PY 0.00000 0.00001 0.00003 0.00020 0.00000 96 3PZ 0.00000 -0.00008 -0.00046 0.00000 -0.00066 97 4XX 0.00000 0.00002 0.00012 0.00000 0.00001 98 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 21 22 23 24 25 21 3S 0.21737 22 3PX 0.00000 0.03993 23 3PY 0.00000 0.00000 0.05166 24 3PZ 0.00000 0.00000 0.00000 0.15741 25 4XX 0.00180 0.00000 0.00000 0.00000 0.00132 26 4YY -0.00131 0.00000 0.00000 0.00000 -0.00024 27 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00009 -0.00094 -0.00058 0.00001 -0.00012 32 2S 0.00864 0.01463 0.00561 0.00000 0.00148 33 2PX 0.01519 0.00162 0.01410 0.00025 -0.00124 34 2PY 0.01053 0.00583 -0.00019 -0.00014 0.00248 35 2PZ -0.00001 0.00021 -0.00012 0.05096 0.00001 36 3S -0.00273 0.01295 0.00215 -0.00031 0.00094 37 3PX 0.00415 -0.00044 0.00848 0.00032 -0.00044 38 3PY 0.00730 0.00221 0.00184 -0.00021 0.00054 39 3PZ -0.00003 0.00023 -0.00015 0.08677 0.00002 40 4XX 0.00208 -0.00069 0.00089 0.00003 0.00017 41 4YY -0.00116 0.00006 -0.00057 0.00000 -0.00024 42 4ZZ -0.00066 -0.00046 -0.00020 -0.00001 -0.00002 43 4XY 0.00050 0.00005 -0.00005 0.00000 -0.00012 44 4XZ 0.00000 0.00000 0.00000 0.00127 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 46 4 C 1S 0.00000 -0.00006 0.00011 0.00000 0.00000 47 2S -0.00033 0.00078 -0.00229 0.00004 0.00000 48 2PX 0.00098 0.00032 0.00008 0.00003 0.00000 49 2PY -0.00270 0.00231 -0.00502 -0.00006 0.00001 50 2PZ -0.00011 -0.00007 -0.00013 -0.00114 0.00000 51 3S 0.00065 -0.00087 -0.00299 0.00062 0.00003 52 3PX 0.00029 -0.00013 -0.00075 0.00002 0.00007 53 3PY -0.00269 0.00143 -0.00168 0.00034 0.00001 54 3PZ -0.00027 -0.00016 -0.00025 -0.00689 -0.00001 55 4XX -0.00017 0.00003 -0.00031 0.00000 0.00000 56 4YY 0.00033 -0.00012 0.00068 0.00002 0.00000 57 4ZZ 0.00000 -0.00003 0.00001 0.00000 0.00000 58 4XY 0.00013 0.00002 0.00014 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00005 0.00000 61 5 H 1S -0.00422 0.00042 -0.00300 -0.00017 0.00000 62 2S -0.01627 0.00062 -0.01162 -0.00075 0.00016 63 6 H 1S 0.04118 0.03214 0.00831 0.00097 0.00404 64 2S 0.03139 0.02661 0.00780 0.00076 0.00424 65 7 H 1S -0.00315 -0.00046 -0.00079 0.00000 -0.00003 66 2S -0.00960 -0.00214 -0.00609 -0.00003 -0.00068 67 8 H 1S 0.00008 -0.00004 0.00028 0.00000 0.00000 68 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 69 9 C 1S 0.00003 0.00003 0.00002 0.00000 0.00000 70 2S -0.00051 -0.00057 -0.00028 -0.00004 0.00000 71 2PX -0.00158 -0.00095 -0.00110 0.00000 0.00000 72 2PY -0.00016 -0.00040 0.00018 -0.00005 0.00000 73 2PZ -0.00004 -0.00004 -0.00003 0.00003 0.00000 74 3S -0.00430 -0.00213 -0.00204 -0.00008 0.00001 75 3PX -0.00611 -0.00119 -0.00272 0.00046 0.00006 76 3PY -0.00036 -0.00024 0.00018 -0.00006 -0.00007 77 3PZ -0.00017 -0.00013 -0.00007 -0.00020 0.00000 78 4XX 0.00000 0.00008 -0.00008 0.00000 0.00000 79 4YY 0.00000 -0.00006 0.00002 0.00000 0.00000 80 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 81 4XY 0.00002 0.00003 0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 85 2S 0.00080 0.00059 0.00065 0.00131 0.00000 86 11 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 87 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 88 12 C 1S 0.00001 0.00007 0.00000 0.00000 0.00000 89 2S -0.00064 -0.00176 -0.00001 0.00002 0.00002 90 2PX -0.00180 -0.00142 -0.00004 -0.00009 0.00016 91 2PY -0.00001 -0.00001 0.00011 0.00000 0.00000 92 2PZ 0.00017 0.00017 0.00000 -0.00123 0.00001 93 3S -0.00090 -0.00656 0.00000 0.00079 0.00041 94 3PX -0.00305 -0.00267 -0.00005 0.00068 0.00098 95 3PY -0.00001 0.00000 0.00063 0.00000 0.00000 96 3PZ 0.00041 -0.00010 0.00000 -0.00350 0.00005 97 4XX 0.00023 0.00039 0.00000 0.00011 0.00000 98 4YY -0.00007 -0.00011 0.00000 0.00004 0.00000 99 4ZZ -0.00002 -0.00002 0.00000 -0.00005 0.00000 100 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 101 4XZ -0.00001 0.00001 0.00000 0.00023 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 104 2S -0.00055 0.00001 -0.00001 -0.00524 -0.00003 105 14 H 1S 0.00008 0.00010 0.00005 -0.00001 0.00000 106 2S 0.00092 0.00123 0.00041 -0.00010 -0.00002 26 27 28 29 30 26 4YY 0.00129 27 4ZZ 0.00008 0.00088 28 4XY 0.00000 0.00000 0.00133 29 4XZ 0.00000 0.00000 0.00000 0.00045 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 31 3 C 1S 0.00001 0.00000 -0.00020 0.00000 0.00000 32 2S -0.00049 -0.00044 0.00178 0.00000 0.00001 33 2PX -0.00046 -0.00065 0.00215 0.00000 0.00002 34 2PY -0.00047 -0.00031 -0.00004 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00001 0.00176 0.00080 36 3S -0.00055 -0.00084 0.00085 -0.00001 0.00000 37 3PX -0.00046 -0.00041 0.00009 0.00000 0.00000 38 3PY -0.00065 -0.00032 -0.00002 0.00000 0.00000 39 3PZ -0.00002 0.00000 0.00000 0.00107 0.00057 40 4XX -0.00019 -0.00003 -0.00017 0.00000 0.00000 41 4YY 0.00006 0.00001 0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 43 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00007 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00002 0.00000 0.00000 48 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 49 2PY 0.00004 0.00000 0.00006 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 51 3S 0.00011 0.00002 0.00019 0.00000 0.00000 52 3PX 0.00009 -0.00001 0.00003 0.00000 -0.00001 53 3PY 0.00021 0.00003 0.00019 0.00000 0.00001 54 3PZ 0.00003 -0.00001 -0.00001 -0.00005 0.00031 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 62 2S -0.00024 0.00007 0.00030 0.00001 0.00000 63 6 H 1S -0.00097 -0.00072 0.00297 0.00030 0.00005 64 2S -0.00170 -0.00070 0.00068 0.00006 0.00001 65 7 H 1S 0.00012 0.00000 0.00006 0.00000 0.00000 66 2S 0.00110 0.00009 0.00015 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00001 0.00001 -0.00002 0.00000 0.00000 75 3PX -0.00006 0.00000 -0.00005 0.00001 0.00000 76 3PY 0.00004 0.00000 0.00001 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00012 0.00001 0.00000 0.00002 0.00000 94 3PX -0.00030 0.00004 0.00000 0.00004 0.00000 95 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 96 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05313 32 2S -0.01404 0.32777 33 2PX 0.00000 0.00000 0.41162 34 2PY 0.00000 0.00000 0.00000 0.41507 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33536 36 3S -0.03054 0.21524 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07829 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07537 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13374 40 4XX -0.00129 -0.00323 0.00000 0.00000 0.00000 41 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 42 4ZZ -0.00090 -0.01112 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00002 0.00000 -0.00007 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00003 -0.00069 0.00000 -0.00153 0.00004 52 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 53 3PY 0.00005 -0.00094 0.00001 -0.00121 0.00003 54 3PZ 0.00000 0.00001 0.00000 -0.00004 -0.00139 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 63 6 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 64 2S 0.00026 -0.00360 -0.01130 -0.00006 -0.00016 65 7 H 1S -0.00200 0.03168 0.00000 0.09694 0.00121 66 2S -0.00130 0.01396 0.00001 0.06283 0.00081 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00005 -0.00011 0.00000 71 2PX 0.00000 -0.00004 -0.00005 -0.00006 0.00000 72 2PY 0.00000 -0.00015 -0.00016 -0.00032 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00001 -0.00023 -0.00086 -0.00199 -0.00003 75 3PX 0.00001 -0.00016 -0.00031 0.00055 0.00022 76 3PY 0.00012 -0.00191 -0.00153 -0.00306 0.00010 77 3PZ 0.00000 0.00000 -0.00001 -0.00015 -0.00011 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00001 0.00003 0.00004 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00011 0.00017 0.00019 0.00000 88 12 C 1S 0.00000 -0.00020 -0.00099 -0.00029 -0.00006 89 2S -0.00019 0.00504 0.01933 0.00534 0.00120 90 2PX -0.00112 0.02227 0.04364 0.01634 0.00345 91 2PY -0.00029 0.00602 0.01692 -0.00002 0.00053 92 2PZ -0.00007 0.00144 0.00386 0.00114 0.00120 93 3S -0.00017 0.00557 0.02424 0.00930 0.00282 94 3PX -0.00161 0.02013 0.01400 0.00966 0.00243 95 3PY -0.00032 0.00383 0.01059 -0.00226 0.00007 96 3PZ -0.00008 0.00119 0.00266 0.00064 0.00063 97 4XX -0.00008 0.00165 -0.00003 0.00152 0.00031 98 4YY 0.00000 -0.00012 -0.00007 -0.00016 0.00002 99 4ZZ 0.00000 -0.00033 -0.00047 -0.00015 0.00003 100 4XY -0.00006 0.00109 0.00168 -0.00002 0.00020 101 4XZ -0.00001 0.00020 0.00029 0.00015 0.00065 102 4YZ 0.00000 0.00006 0.00017 0.00000 0.00018 103 13 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 104 2S 0.00019 -0.00314 -0.00292 -0.00083 -0.00452 105 14 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 106 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 36 37 38 39 40 36 3S 0.24459 37 3PX 0.00000 0.05304 38 3PY 0.00000 0.00000 0.04871 39 3PZ 0.00000 0.00000 0.00000 0.16999 40 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 41 4YY 0.00314 0.00000 0.00000 0.00000 -0.00034 42 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00003 0.00000 0.00005 0.00000 0.00000 47 2S -0.00069 0.00000 -0.00094 0.00001 0.00000 48 2PX 0.00000 -0.00024 -0.00001 0.00000 0.00000 49 2PY -0.00152 0.00000 -0.00120 -0.00004 0.00000 50 2PZ 0.00004 0.00000 0.00003 -0.00139 0.00000 51 3S -0.00539 0.00001 -0.00556 0.00018 0.00002 52 3PX -0.00001 -0.00056 -0.00002 0.00000 0.00000 53 3PY -0.00554 0.00002 -0.00317 0.00004 0.00001 54 3PZ 0.00018 0.00000 0.00005 -0.00830 0.00000 55 4XX 0.00002 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00003 0.00000 0.00000 57 4ZZ 0.00001 0.00000 0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 62 2S 0.00174 0.00178 0.00146 -0.00013 0.00001 63 6 H 1S -0.00410 -0.00226 -0.00021 -0.00002 0.00016 64 2S -0.01541 -0.01217 -0.00062 -0.00013 0.00099 65 7 H 1S 0.03862 -0.00003 0.04513 0.00044 -0.00130 66 2S 0.02300 0.00000 0.04193 0.00038 -0.00354 67 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 68 2S 0.00016 0.00000 0.00010 0.00001 0.00000 69 9 C 1S 0.00000 0.00005 0.00003 0.00000 0.00000 70 2S -0.00027 -0.00080 -0.00072 -0.00010 0.00000 71 2PX -0.00054 -0.00051 0.00066 0.00004 0.00000 72 2PY -0.00179 -0.00231 -0.00133 -0.00010 -0.00001 73 2PZ 0.00007 0.00004 0.00008 0.00026 0.00000 74 3S 0.00110 -0.00280 -0.00261 -0.00026 -0.00008 75 3PX 0.00032 -0.00010 0.00291 0.00053 0.00000 76 3PY -0.00486 -0.00348 -0.00283 -0.00001 -0.00023 77 3PZ 0.00021 0.00004 0.00002 0.00026 0.00000 78 4XX 0.00001 0.00006 -0.00001 -0.00001 0.00000 79 4YY 0.00006 0.00003 0.00011 -0.00002 0.00000 80 4ZZ -0.00005 -0.00002 -0.00008 0.00001 0.00000 81 4XY 0.00009 0.00007 0.00004 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 83 4YZ 0.00000 -0.00001 0.00000 0.00005 0.00000 84 10 H 1S -0.00016 -0.00009 -0.00025 0.00026 0.00000 85 2S -0.00131 -0.00005 -0.00081 0.00357 -0.00002 86 11 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 87 2S 0.00093 0.00165 0.00052 0.00000 0.00001 88 12 C 1S 0.00022 -0.00048 -0.00017 -0.00009 -0.00007 89 2S 0.00307 0.00932 0.00366 0.00114 0.00144 90 2PX 0.02204 0.00918 0.00337 0.00136 -0.00056 91 2PY 0.00378 0.00994 -0.00085 -0.00015 0.00142 92 2PZ 0.00053 0.00205 -0.00005 -0.00062 0.00030 93 3S -0.00516 0.00996 0.00581 0.00364 0.00259 94 3PX 0.01573 0.00068 0.00170 0.00119 -0.00010 95 3PY 0.00139 0.00765 -0.00119 -0.00037 0.00100 96 3PZ 0.00019 0.00163 -0.00007 -0.00247 0.00021 97 4XX 0.00172 0.00027 0.00045 0.00032 0.00010 98 4YY -0.00010 -0.00005 -0.00038 0.00016 -0.00007 99 4ZZ -0.00074 -0.00073 0.00004 -0.00026 -0.00002 100 4XY 0.00055 0.00018 0.00011 0.00006 -0.00010 101 4XZ 0.00012 0.00003 0.00003 0.00077 -0.00003 102 4YZ 0.00002 0.00005 0.00000 0.00019 0.00002 103 13 H 1S -0.00108 -0.00220 0.00041 -0.00308 0.00000 104 2S -0.00438 -0.00437 0.00035 -0.01565 -0.00025 105 14 H 1S -0.00262 -0.00179 0.00002 -0.00006 0.00012 106 2S -0.00879 -0.00696 0.00003 -0.00027 0.00078 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00004 0.00093 43 4XY 0.00000 0.00000 0.00094 44 4XZ 0.00000 0.00000 0.00000 0.00074 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 64 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 65 7 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 66 2S 0.00657 -0.00078 0.00000 0.00000 0.00003 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00001 0.00000 0.00000 71 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 72 2PY 0.00006 0.00000 0.00005 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00017 -0.00001 0.00007 0.00000 0.00000 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00001 76 3PY 0.00053 -0.00003 0.00013 0.00001 0.00000 77 3PZ 0.00002 0.00000 0.00001 0.00000 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 -0.00006 -0.00001 0.00000 89 2S -0.00022 -0.00015 0.00103 0.00016 0.00004 90 2PX -0.00032 -0.00035 0.00172 0.00029 0.00011 91 2PY -0.00017 -0.00007 -0.00004 0.00013 0.00000 92 2PZ -0.00001 0.00003 0.00014 0.00071 0.00011 93 3S -0.00125 -0.00027 0.00062 0.00006 0.00002 94 3PX -0.00081 -0.00036 0.00024 0.00002 0.00003 95 3PY -0.00059 0.00000 0.00002 0.00004 0.00001 96 3PZ -0.00003 -0.00011 0.00004 0.00050 0.00007 97 4XX -0.00010 -0.00004 -0.00006 -0.00003 0.00000 98 4YY 0.00002 0.00000 0.00000 -0.00003 0.00000 99 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 100 4XY 0.00001 -0.00002 0.00002 0.00002 0.00000 101 4XZ 0.00001 0.00000 0.00001 -0.00007 0.00001 102 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 103 13 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 104 2S 0.00005 0.00036 -0.00004 0.00036 0.00001 105 14 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 106 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 46 47 48 49 50 46 4 C 1S 2.05313 47 2S -0.01404 0.32777 48 2PX 0.00000 0.00000 0.41183 49 2PY 0.00000 0.00000 0.00000 0.41487 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33536 51 3S -0.03054 0.21525 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07840 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07526 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13374 55 4XX -0.00129 -0.00322 0.00000 0.00000 0.00000 56 4YY -0.00163 0.00219 0.00000 0.00000 0.00000 57 4ZZ -0.00090 -0.01112 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 62 2S 0.00026 -0.00360 -0.01132 -0.00005 -0.00016 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00200 0.03169 0.00000 0.09695 0.00121 68 2S -0.00130 0.01395 0.00000 0.06285 0.00081 69 9 C 1S 0.00000 -0.00020 -0.00098 -0.00030 -0.00006 70 2S -0.00019 0.00504 0.01917 0.00550 0.00120 71 2PX -0.00112 0.02209 0.04278 0.01671 0.00343 72 2PY -0.00030 0.00620 0.01729 0.00010 0.00055 73 2PZ -0.00007 0.00144 0.00382 0.00117 0.00120 74 3S -0.00017 0.00556 0.02400 0.00954 0.00282 75 3PX -0.00160 0.01999 0.01359 0.00990 0.00242 76 3PY -0.00033 0.00398 0.01083 -0.00231 0.00008 77 3PZ -0.00008 0.00119 0.00263 0.00066 0.00062 78 4XX -0.00007 0.00162 -0.00007 0.00153 0.00031 79 4YY 0.00000 -0.00011 -0.00004 -0.00017 0.00002 80 4ZZ 0.00000 -0.00033 -0.00047 -0.00015 0.00003 81 4XY -0.00007 0.00112 0.00169 -0.00002 0.00020 82 4XZ -0.00001 0.00020 0.00029 0.00015 0.00064 83 4YZ 0.00000 0.00006 0.00017 0.00000 0.00018 84 10 H 1S 0.00000 -0.00017 -0.00027 -0.00006 -0.00015 85 2S 0.00019 -0.00315 -0.00290 -0.00085 -0.00452 86 11 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 87 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00003 -0.00005 -0.00011 0.00000 90 2PX 0.00000 -0.00004 -0.00005 -0.00005 0.00000 91 2PY 0.00000 -0.00015 -0.00016 -0.00033 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00001 -0.00023 -0.00084 -0.00201 -0.00003 94 3PX 0.00001 -0.00014 -0.00029 0.00056 0.00022 95 3PY 0.00012 -0.00192 -0.00151 -0.00311 0.00011 96 3PZ 0.00000 0.00000 0.00000 -0.00015 -0.00011 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00001 0.00003 0.00004 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00011 0.00017 0.00020 0.00000 51 52 53 54 55 51 3S 0.24459 52 3PX 0.00000 0.05315 53 3PY 0.00000 0.00000 0.04860 54 3PZ 0.00000 0.00000 0.00000 0.17000 55 4XX -0.00321 0.00000 0.00000 0.00000 0.00136 56 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 57 4ZZ -0.00727 0.00000 0.00000 0.00000 0.00010 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00410 -0.00228 -0.00019 -0.00002 0.00016 62 2S -0.01541 -0.01222 -0.00056 -0.00013 0.00097 63 6 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 64 2S 0.00174 0.00181 0.00143 -0.00013 0.00001 65 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S 0.00016 0.00000 0.00010 0.00001 0.00000 67 8 H 1S 0.03861 0.00001 0.04509 0.00044 -0.00130 68 2S 0.02297 0.00000 0.04193 0.00038 -0.00354 69 9 C 1S 0.00022 -0.00047 -0.00017 -0.00009 -0.00007 70 2S 0.00307 0.00921 0.00375 0.00114 0.00141 71 2PX 0.02189 0.00890 0.00350 0.00135 -0.00059 72 2PY 0.00394 0.01014 -0.00090 -0.00015 0.00143 73 2PZ 0.00053 0.00204 -0.00005 -0.00062 0.00030 74 3S -0.00517 0.00981 0.00593 0.00364 0.00255 75 3PX 0.01565 0.00052 0.00179 0.00119 -0.00013 76 3PY 0.00148 0.00780 -0.00127 -0.00037 0.00101 77 3PZ 0.00019 0.00162 -0.00007 -0.00248 0.00021 78 4XX 0.00169 0.00024 0.00046 0.00031 0.00010 79 4YY -0.00008 -0.00002 -0.00039 0.00016 -0.00007 80 4ZZ -0.00074 -0.00073 0.00004 -0.00025 -0.00002 81 4XY 0.00056 0.00018 0.00010 0.00006 -0.00010 82 4XZ 0.00012 0.00003 0.00003 0.00076 -0.00003 83 4YZ 0.00002 0.00006 0.00000 0.00020 0.00002 84 10 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 85 2S -0.00438 -0.00436 0.00033 -0.01565 -0.00024 86 11 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 87 2S -0.00879 -0.00696 0.00002 -0.00028 0.00078 88 12 C 1S 0.00000 0.00005 0.00003 0.00000 0.00000 89 2S -0.00027 -0.00079 -0.00073 -0.00010 0.00000 90 2PX -0.00053 -0.00047 0.00065 0.00004 0.00000 91 2PY -0.00180 -0.00230 -0.00137 -0.00010 -0.00001 92 2PZ 0.00007 0.00004 0.00008 0.00026 0.00000 93 3S 0.00110 -0.00276 -0.00266 -0.00026 -0.00008 94 3PX 0.00033 -0.00004 0.00287 0.00052 0.00000 95 3PY -0.00489 -0.00346 -0.00288 -0.00001 -0.00023 96 3PZ 0.00021 0.00004 0.00002 0.00025 0.00000 97 4XX 0.00001 0.00005 -0.00001 -0.00001 0.00000 98 4YY 0.00007 0.00003 0.00011 -0.00002 0.00000 99 4ZZ -0.00005 -0.00002 -0.00008 0.00001 0.00000 100 4XY 0.00009 0.00007 0.00005 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00005 0.00000 103 13 H 1S -0.00017 -0.00009 -0.00025 0.00027 0.00000 104 2S -0.00131 -0.00004 -0.00082 0.00358 -0.00002 105 14 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 106 2S 0.00093 0.00164 0.00054 0.00000 0.00001 56 57 58 59 60 56 4YY 0.00183 57 4ZZ -0.00004 0.00093 58 4XY 0.00000 0.00000 0.00094 59 4XZ 0.00000 0.00000 0.00000 0.00075 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 61 5 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 62 2S -0.00043 0.00013 -0.00006 0.00002 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00742 -0.00072 0.00000 0.00000 0.00017 68 2S 0.00657 -0.00078 0.00000 0.00000 0.00003 69 9 C 1S 0.00000 0.00000 -0.00006 -0.00001 0.00000 70 2S -0.00022 -0.00015 0.00105 0.00016 0.00004 71 2PX -0.00029 -0.00035 0.00173 0.00028 0.00011 72 2PY -0.00019 -0.00007 -0.00004 0.00013 0.00000 73 2PZ -0.00001 0.00003 0.00015 0.00070 0.00012 74 3S -0.00122 -0.00027 0.00063 0.00006 0.00002 75 3PX -0.00077 -0.00036 0.00024 0.00002 0.00003 76 3PY -0.00060 0.00000 0.00001 0.00004 0.00001 77 3PZ -0.00002 -0.00011 0.00005 0.00049 0.00007 78 4XX -0.00010 -0.00004 -0.00006 -0.00003 0.00000 79 4YY 0.00002 0.00000 0.00000 -0.00003 0.00000 80 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 81 4XY 0.00001 -0.00002 0.00002 0.00002 0.00000 82 4XZ 0.00001 0.00000 0.00001 -0.00006 0.00001 83 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 84 10 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 85 2S 0.00004 0.00036 -0.00005 0.00036 0.00001 86 11 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 87 2S -0.00025 -0.00005 -0.00004 0.00003 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00001 0.00000 0.00000 90 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00006 0.00000 0.00005 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00017 -0.00001 0.00006 0.00000 0.00000 94 3PX -0.00001 0.00000 0.00000 0.00000 0.00001 95 3PY 0.00054 -0.00003 0.00012 0.00001 0.00000 96 3PZ 0.00002 0.00000 0.00001 0.00000 0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21740 62 2S 0.11592 0.16575 63 6 H 1S -0.00001 -0.00068 0.21740 64 2S -0.00068 -0.00374 0.11592 0.16575 65 7 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21636 66 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 67 8 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 68 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00009 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00044 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 74 3S 0.00009 0.00148 0.00000 0.00007 0.00005 75 3PX 0.00025 0.00364 0.00000 -0.00012 -0.00001 76 3PY 0.00002 0.00026 0.00000 -0.00005 0.00018 77 3PZ 0.00001 0.00016 0.00000 0.00000 0.00000 78 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00009 -0.00012 90 2PX 0.00000 0.00000 0.00000 0.00044 -0.00019 91 2PY 0.00000 0.00000 0.00000 0.00002 -0.00031 92 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00002 93 3S 0.00000 0.00007 0.00009 0.00148 -0.00333 94 3PX 0.00000 -0.00012 0.00025 0.00366 -0.00223 95 3PY 0.00000 -0.00006 0.00002 0.00024 -0.00254 96 3PZ 0.00000 0.00000 0.00001 0.00016 -0.00023 97 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00004 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 66 67 68 69 70 66 2S 0.15729 67 8 H 1S 0.00000 0.21637 68 2S 0.00001 0.11352 0.15730 69 9 C 1S 0.00000 0.00000 0.00015 2.05057 70 2S 0.00007 -0.00012 -0.00233 -0.01171 0.30585 71 2PX 0.00003 -0.00019 -0.00337 0.00000 0.00000 72 2PY 0.00031 -0.00032 -0.00555 0.00000 0.00000 73 2PZ 0.00000 -0.00002 -0.00041 0.00000 0.00000 74 3S 0.00073 -0.00333 -0.01237 -0.03405 0.22794 75 3PX 0.00002 -0.00220 -0.00800 0.00000 0.00000 76 3PY 0.00240 -0.00258 -0.01015 0.00000 0.00000 77 3PZ 0.00001 -0.00023 -0.00084 0.00000 0.00000 78 4XX 0.00000 -0.00001 -0.00044 -0.00134 -0.00190 79 4YY 0.00000 0.00004 0.00054 -0.00123 -0.00379 80 4ZZ 0.00000 0.00000 0.00010 -0.00141 -0.00045 81 4XY -0.00001 0.00003 0.00005 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00020 -0.00159 0.02636 85 2S 0.00003 0.00021 0.00213 -0.00043 0.00858 86 11 H 1S 0.00000 -0.00001 -0.00064 -0.00170 0.02779 87 2S -0.00014 -0.00067 -0.00284 -0.00067 0.01077 88 12 C 1S 0.00015 0.00000 0.00000 0.00000 -0.00015 89 2S -0.00233 0.00000 0.00007 -0.00015 0.00386 90 2PX -0.00343 0.00000 0.00003 0.00000 0.00000 91 2PY -0.00548 0.00000 0.00031 -0.00107 0.02219 92 2PZ -0.00041 0.00000 0.00000 -0.00012 0.00254 93 3S -0.01237 0.00005 0.00073 0.00020 0.00234 94 3PX -0.00815 -0.00001 0.00001 0.00000 -0.00001 95 3PY -0.01000 0.00018 0.00241 -0.00141 0.01838 96 3PZ -0.00084 0.00000 0.00001 -0.00018 0.00254 97 4XX -0.00044 0.00000 0.00000 0.00000 -0.00023 98 4YY 0.00053 0.00000 0.00000 -0.00010 0.00216 99 4ZZ 0.00010 0.00000 0.00000 0.00000 -0.00024 100 4XY 0.00006 0.00000 -0.00001 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ -0.00001 0.00000 0.00000 -0.00003 0.00050 103 13 H 1S 0.00020 0.00000 0.00000 0.00000 -0.00014 104 2S 0.00213 0.00000 0.00003 0.00013 -0.00242 105 14 H 1S -0.00064 0.00000 0.00000 0.00000 -0.00012 106 2S -0.00284 0.00000 -0.00014 0.00013 -0.00208 71 72 73 74 75 71 2PX 0.39561 72 2PY 0.00000 0.38806 73 2PZ 0.00000 0.00000 0.40178 74 3S 0.00000 0.00000 0.00000 0.28464 75 3PX 0.10392 0.00000 0.00000 0.00000 0.09148 76 3PY 0.00000 0.09598 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10449 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00045 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00296 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00196 0.00003 0.09364 0.03057 0.00177 85 2S 0.00113 0.00002 0.06135 0.00316 0.00128 86 11 H 1S 0.05735 0.02316 0.01736 0.03187 0.03610 87 2S 0.03667 0.01555 0.01172 0.00797 0.03445 88 12 C 1S 0.00000 -0.00107 -0.00012 0.00020 0.00000 89 2S 0.00000 0.02218 0.00254 0.00234 0.00001 90 2PX 0.00068 0.00000 0.00000 -0.00001 0.00018 91 2PY 0.00001 0.06445 0.00887 0.02772 0.00000 92 2PZ 0.00000 0.00888 -0.00092 0.00239 -0.00001 93 3S 0.00001 0.02769 0.00238 -0.00686 0.00001 94 3PX 0.00020 0.00000 0.00001 -0.00001 -0.00248 95 3PY -0.00002 0.02480 0.00540 0.02153 -0.00002 96 3PZ 0.00000 0.00599 -0.00196 0.00213 -0.00001 97 4XX 0.00000 -0.00070 -0.00001 -0.00099 0.00000 98 4YY 0.00000 0.00123 0.00094 0.00305 0.00000 99 4ZZ 0.00000 -0.00039 0.00001 -0.00073 0.00000 100 4XY 0.00109 0.00000 0.00000 0.00000 0.00070 101 4XZ 0.00005 0.00000 0.00000 0.00000 0.00009 102 4YZ 0.00000 0.00105 0.00029 0.00027 0.00000 103 13 H 1S 0.00000 -0.00018 -0.00031 -0.00169 -0.00019 104 2S -0.00002 -0.00264 -0.00530 -0.00623 -0.00041 105 14 H 1S -0.00008 -0.00042 0.00000 -0.00231 -0.00032 106 2S -0.00108 -0.00631 0.00001 -0.00715 -0.00130 76 77 78 79 80 76 3PY 0.07641 77 3PZ 0.00000 0.08498 78 4XX 0.00000 0.00000 0.00125 79 4YY 0.00000 0.00000 -0.00002 0.00120 80 4ZZ 0.00000 0.00000 -0.00020 -0.00020 0.00191 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00006 0.06163 -0.00095 -0.00097 0.00747 85 2S 0.00006 0.06228 -0.00264 -0.00250 0.00708 86 11 H 1S 0.01411 0.00991 0.00213 -0.00047 -0.00071 87 2S 0.01439 0.01048 0.00288 -0.00042 -0.00171 88 12 C 1S -0.00141 -0.00018 0.00000 -0.00010 0.00000 89 2S 0.01837 0.00254 -0.00023 0.00216 -0.00024 90 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 91 2PY 0.02479 0.00599 -0.00070 0.00123 -0.00039 92 2PZ 0.00542 -0.00196 -0.00001 0.00094 0.00001 93 3S 0.02151 0.00212 -0.00099 0.00305 -0.00073 94 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 95 3PY 0.00847 0.00450 -0.00148 0.00096 -0.00060 96 3PZ 0.00452 -0.00281 -0.00008 0.00066 -0.00032 97 4XX -0.00148 -0.00008 0.00001 0.00001 -0.00001 98 4YY 0.00097 0.00066 0.00001 0.00002 -0.00007 99 4ZZ -0.00060 -0.00032 -0.00001 -0.00007 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00016 0.00030 -0.00002 -0.00003 -0.00001 103 13 H 1S -0.00178 -0.00201 0.00000 -0.00001 0.00005 104 2S -0.00498 -0.00932 -0.00018 -0.00045 0.00091 105 14 H 1S -0.00252 0.00000 0.00001 0.00006 0.00000 106 2S -0.00990 0.00000 0.00026 0.00018 -0.00022 81 82 83 84 85 81 4XY 0.00130 82 4XZ 0.00000 0.00072 83 4YZ 0.00000 0.00000 0.00058 84 10 H 1S 0.00000 0.00038 0.00002 0.21337 85 2S 0.00000 0.00012 0.00001 0.11382 0.16547 86 11 H 1S 0.00260 0.00159 0.00070 -0.00046 -0.00766 87 2S 0.00056 0.00035 0.00015 -0.00741 -0.02222 88 12 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00013 89 2S 0.00000 0.00000 0.00050 -0.00014 -0.00241 90 2PX 0.00108 0.00005 0.00000 -0.00001 -0.00002 91 2PY 0.00000 0.00000 0.00105 -0.00018 -0.00264 92 2PZ 0.00000 0.00000 0.00029 -0.00031 -0.00530 93 3S 0.00000 0.00000 0.00027 -0.00169 -0.00621 94 3PX 0.00070 0.00009 0.00000 -0.00021 -0.00044 95 3PY 0.00000 0.00000 0.00016 -0.00176 -0.00494 96 3PZ 0.00000 0.00000 0.00030 -0.00201 -0.00932 97 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00018 98 4YY 0.00000 0.00000 -0.00003 -0.00001 -0.00045 99 4ZZ 0.00000 0.00000 -0.00001 0.00005 0.00091 100 4XY -0.00016 0.00002 0.00000 0.00000 0.00001 101 4XZ 0.00002 0.00000 0.00000 0.00000 -0.00002 102 4YZ 0.00000 0.00000 -0.00002 0.00007 0.00021 103 13 H 1S 0.00000 0.00000 0.00007 0.00000 0.00047 104 2S 0.00001 -0.00002 0.00021 0.00047 0.00576 105 14 H 1S 0.00005 0.00000 0.00000 -0.00002 -0.00118 106 2S 0.00022 0.00000 -0.00001 -0.00090 -0.00487 86 87 88 89 90 86 11 H 1S 0.21525 87 2S 0.11366 0.15700 88 12 C 1S 0.00000 0.00013 2.05057 89 2S -0.00012 -0.00208 -0.01171 0.30585 90 2PX -0.00008 -0.00112 0.00000 0.00000 0.39550 91 2PY -0.00042 -0.00627 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 3S -0.00231 -0.00715 -0.03405 0.22794 0.00000 94 3PX -0.00034 -0.00135 0.00000 0.00000 0.10393 95 3PY -0.00250 -0.00984 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00001 0.00027 -0.00134 -0.00193 0.00000 98 4YY 0.00005 0.00017 -0.00123 -0.00376 0.00000 99 4ZZ -0.00001 -0.00022 -0.00141 -0.00045 0.00000 100 4XY 0.00005 0.00022 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00002 -0.00091 -0.00159 0.02635 0.00194 104 2S -0.00119 -0.00488 -0.00043 0.00858 0.00112 105 14 H 1S 0.00000 -0.00005 -0.00170 0.02779 0.05680 106 2S -0.00005 0.00003 -0.00067 0.01077 0.03631 91 92 93 94 95 91 2PY 0.38819 92 2PZ 0.00000 0.40176 93 3S 0.00000 0.00000 0.28462 94 3PX 0.00000 0.00000 0.00000 0.09152 95 3PY 0.09596 0.00000 0.00000 0.00000 0.07635 96 3PZ 0.00000 0.10449 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00047 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00294 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00026 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00003 0.09365 0.03057 0.00176 0.00007 104 2S 0.00002 0.06136 0.00317 0.00126 0.00006 105 14 H 1S 0.02377 0.01731 0.03186 0.03576 0.01448 106 2S 0.01595 0.01169 0.00795 0.03412 0.01476 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00000 0.00125 98 4YY 0.00000 -0.00002 0.00120 99 4ZZ 0.00000 -0.00020 -0.00020 0.00192 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00130 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.06164 -0.00095 -0.00097 0.00747 0.00000 104 2S 0.06229 -0.00265 -0.00250 0.00708 0.00000 105 14 H 1S 0.00988 0.00207 -0.00045 -0.00071 0.00265 106 2S 0.01045 0.00282 -0.00037 -0.00171 0.00057 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00037 0.00002 0.21337 104 2S 0.00012 0.00001 0.11383 0.16549 105 14 H 1S 0.00157 0.00072 -0.00046 -0.00766 0.21525 106 2S 0.00035 0.00015 -0.00741 -0.02221 0.11366 106 106 2S 0.15701 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75993 4 2PY 0.73291 5 2PZ 0.57774 6 3S 0.50230 7 3PX 0.20160 8 3PY 0.20086 9 3PZ 0.43063 10 4XX 0.01000 11 4YY 0.00175 12 4ZZ -0.02346 13 4XY 0.01199 14 4XZ 0.00386 15 4YZ 0.00532 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75966 19 2PY 0.73321 20 2PZ 0.57772 21 3S 0.50232 22 3PX 0.20210 23 3PY 0.20034 24 3PZ 0.43065 25 4XX 0.01012 26 4YY 0.00171 27 4ZZ -0.02346 28 4XY 0.01192 29 4XZ 0.00382 30 4YZ 0.00535 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74255 34 2PY 0.73854 35 2PZ 0.56637 36 3S 0.53293 37 3PX 0.18338 38 3PY 0.23514 39 3PZ 0.41584 40 4XX 0.00013 41 4YY 0.01413 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00645 45 4YZ 0.00196 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74299 49 2PY 0.73813 50 2PZ 0.56636 51 3S 0.53294 52 3PX 0.18354 53 3PY 0.23499 54 3PZ 0.41585 55 4XX 0.00015 56 4YY 0.01410 57 4ZZ -0.02353 58 4XY 0.00952 59 4XZ 0.00647 60 4YZ 0.00194 61 5 H 1S 0.53343 62 2S 0.34384 63 6 H 1S 0.53343 64 2S 0.34384 65 7 H 1S 0.53224 66 2S 0.34175 67 8 H 1S 0.53227 68 2S 0.34173 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70629 72 2PY 0.69355 73 2PZ 0.71190 74 3S 0.59794 75 3PX 0.30122 76 3PY 0.25590 77 3PZ 0.33247 78 4XX 0.00166 79 4YY -0.00287 80 4ZZ 0.00724 81 4XY 0.01050 82 4XZ 0.00562 83 4YZ 0.00492 84 10 H 1S 0.52575 85 2S 0.32476 86 11 H 1S 0.53051 87 2S 0.32994 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70617 91 2PY 0.69370 92 2PZ 0.71187 93 3S 0.59795 94 3PX 0.30088 95 3PY 0.25625 96 3PZ 0.33247 97 4XX 0.00160 98 4YY -0.00282 99 4ZZ 0.00724 100 4XY 0.01052 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53051 106 2S 0.32995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826533 0.435957 -0.032217 0.665119 0.361587 -0.047881 2 C 0.435957 4.826562 0.665102 -0.032197 -0.047883 0.361583 3 C -0.032217 0.665102 4.934214 -0.039843 0.005828 -0.050021 4 C 0.665119 -0.032197 -0.039843 4.934260 -0.050020 0.005829 5 H 0.361587 -0.047883 0.005828 -0.050020 0.614983 -0.005106 6 H -0.047881 0.361583 -0.050021 0.005829 -0.005106 0.614986 7 H 0.005069 -0.035835 0.361438 0.000277 -0.000167 -0.008025 8 H -0.035833 0.005069 0.000278 0.361434 -0.008028 -0.000167 9 C -0.035429 -0.027365 -0.028036 0.371952 0.006481 -0.000093 10 H -0.007360 0.003806 0.001466 -0.041273 -0.000178 0.000006 11 H 0.003138 0.000776 0.003798 -0.029602 -0.000148 0.000009 12 C -0.027371 -0.035412 0.371976 -0.028050 -0.000094 0.006481 13 H 0.003815 -0.007382 -0.041260 0.001466 0.000006 -0.000178 14 H 0.000777 0.003143 -0.029603 0.003799 0.000009 -0.000148 7 8 9 10 11 12 1 C 0.005069 -0.035833 -0.035429 -0.007360 0.003138 -0.027371 2 C -0.035835 0.005069 -0.027365 0.003806 0.000776 -0.035412 3 C 0.361438 0.000278 -0.028036 0.001466 0.003798 0.371976 4 C 0.000277 0.361434 0.371952 -0.041273 -0.029602 -0.028050 5 H -0.000167 -0.008028 0.006481 -0.000178 -0.000148 -0.000094 6 H -0.008025 -0.000167 -0.000093 0.000006 0.000009 0.006481 7 H 0.600695 0.000013 0.003776 0.000035 -0.000140 -0.051525 8 H 0.000013 0.600717 -0.051539 0.002541 -0.004158 0.003778 9 C 0.003776 -0.051539 5.031063 0.359863 0.364937 0.372923 10 H 0.000035 0.002541 0.359863 0.606487 -0.037742 -0.036867 11 H -0.000140 -0.004158 0.364937 -0.037742 0.599563 -0.032916 12 C -0.051525 0.003778 0.372923 -0.036867 -0.032916 5.031022 13 H 0.002541 0.000035 -0.036908 0.006697 -0.006990 0.359876 14 H -0.004157 -0.000140 -0.032910 -0.006978 -0.000078 0.364913 13 14 1 C 0.003815 0.000777 2 C -0.007382 0.003143 3 C -0.041260 -0.029603 4 C 0.001466 0.003799 5 H 0.000006 0.000009 6 H -0.000178 -0.000148 7 H 0.002541 -0.004157 8 H 0.000035 -0.000140 9 C -0.036908 -0.032910 10 H 0.006697 -0.006978 11 H -0.006990 -0.000078 12 C 0.359876 0.364913 13 H 0.606522 -0.037739 14 H -0.037739 0.599574 Mulliken charges: 1 1 C -0.115904 2 C -0.115924 3 C -0.123119 4 C -0.123152 5 H 0.122729 6 H 0.122725 7 H 0.126006 8 H 0.125999 9 C -0.298716 10 H 0.149498 11 H 0.139555 12 C -0.298735 13 H 0.149500 14 H 0.139538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006825 2 C 0.006801 3 C 0.002887 4 C 0.002848 9 C -0.009664 12 C -0.009697 Electronic spatial extent (au): = 508.2615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= -0.0014 Z= -0.0006 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2378 YY= -34.5689 ZZ= -38.5584 XY= 0.0006 XZ= 0.0007 YZ= -0.3981 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5506 YY= 1.2194 ZZ= -2.7700 XY= 0.0006 XZ= 0.0007 YZ= -0.3981 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8056 YYY= -0.0042 ZZZ= -0.0012 XYY= -0.2142 XXY= 0.0170 XXZ= 0.0014 XZZ= -2.6605 YZZ= -0.0090 YYZ= -0.0051 XYZ= -0.6641 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9031 YYYY= -295.4581 ZZZZ= -60.8202 XXXY= 0.0098 XXXZ= 0.0309 YYYX= -0.0344 YYYZ= -4.1190 ZZZX= -0.0091 ZZZY= 1.8272 XXYY= -102.1048 XXZZ= -65.2283 YYZZ= -67.0455 XXYZ= -2.9961 YYXZ= -0.0103 ZZXY= 0.0097 N-N= 2.185579942650D+02 E-N=-9.769054498118D+02 KE= 2.310702911949D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184924 15.882063 2 O -10.184721 15.887382 3 O -10.181283 15.879061 4 O -10.181275 15.879151 5 O -10.178740 15.878826 6 O -10.178424 15.886177 7 O -0.830304 1.419643 8 O -0.734820 1.480492 9 O -0.734331 1.570657 10 O -0.612574 1.422438 11 O -0.582387 1.404162 12 O -0.500398 0.933241 13 O -0.482825 1.204877 14 O -0.437451 1.017334 15 O -0.414285 1.375156 16 O -0.409558 1.201357 17 O -0.385823 1.195917 18 O -0.364704 1.090268 19 O -0.328122 1.372541 20 O -0.313201 1.333441 21 O -0.299458 1.035130 22 O -0.205540 1.185832 23 V -0.017090 1.275044 24 V 0.087437 1.264538 25 V 0.097607 0.949162 26 V 0.139828 0.930405 27 V 0.141181 1.058454 28 V 0.153422 0.988323 29 V 0.168567 1.270897 30 V 0.173888 1.208603 31 V 0.194523 1.184279 32 V 0.212133 1.077738 33 V 0.234517 1.426718 34 V 0.256360 1.641320 35 V 0.269840 1.467198 36 V 0.342143 1.413651 37 V 0.408932 1.817230 38 V 0.482457 1.629012 39 V 0.487826 1.517319 40 V 0.530970 1.953203 41 V 0.552158 1.763306 42 V 0.582353 1.939055 43 V 0.586159 2.105834 44 V 0.601633 2.226039 45 V 0.608725 2.044944 46 V 0.637401 2.141308 47 V 0.643049 2.560188 48 V 0.648374 1.998371 49 V 0.661988 2.269313 50 V 0.724515 2.229379 51 V 0.734592 2.176117 52 V 0.765707 2.541548 53 V 0.833973 2.579088 54 V 0.850252 2.670570 55 V 0.851705 2.756082 56 V 0.865289 2.638703 57 V 0.876695 2.647918 58 V 0.909519 2.725502 59 V 0.912485 2.524781 60 V 0.943357 2.608274 61 V 0.952771 2.654478 62 V 0.965004 2.506484 63 V 1.063356 2.192868 64 V 1.066550 2.232702 65 V 1.086195 2.133141 66 V 1.166812 2.259681 67 V 1.250677 2.326114 68 V 1.345319 2.443521 69 V 1.385815 2.441719 70 V 1.410667 2.481413 71 V 1.509078 2.638055 72 V 1.517407 2.712494 73 V 1.579163 2.734327 74 V 1.598239 2.740295 75 V 1.703703 2.741422 76 V 1.727504 3.076472 77 V 1.852860 3.098284 78 V 1.861163 3.120976 79 V 1.902033 3.181690 80 V 1.933585 3.448275 81 V 1.943647 3.337737 82 V 2.007192 3.402504 83 V 2.036448 3.319037 84 V 2.054914 3.426303 85 V 2.181368 3.483496 86 V 2.187791 3.599683 87 V 2.226530 3.577843 88 V 2.238306 3.487910 89 V 2.328066 3.649471 90 V 2.383333 3.764807 91 V 2.389472 3.743281 92 V 2.520201 3.898678 93 V 2.530217 4.099668 94 V 2.559940 3.895744 95 V 2.609179 4.085066 96 V 2.679274 4.302100 97 V 2.691898 4.552040 98 V 2.744432 4.443235 99 V 2.945999 4.824700 100 V 3.174952 4.902528 101 V 4.099181 10.157258 102 V 4.160972 10.201488 103 V 4.172063 10.226268 104 V 4.373249 10.217832 105 V 4.386606 10.231071 106 V 4.602483 10.324449 Total kinetic energy from orbitals= 2.310702911949D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C6H8|MPG15|22-Feb- 2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint||react_1_reopt||0,1|C,1.2568200642,0.7041350138 ,-0.1503828407|C,1.2606712204,-0.732924909,0.145591309|C,0.1158007787, -1.4355733359,0.1500899764|C,0.1087447523,1.4015564853,-0.1505653877|H ,2.2060775065,1.1962262761,-0.3503211241|H,2.2130009581,-1.2207673363, 0.3412785826|H,0.1206826643,-2.5076073654,0.3352253676|H,0.1080856587, 2.4735442939,-0.3356609396|C,-1.1982524429,0.7247763339,0.1970898609|H ,-1.3625476449,0.8214532709,1.2841485178|H,-2.0419174455,1.2351384881, -0.282184085|C,-1.1953693392,-0.7646191852,-0.193100136|H,-1.362739543 ,-0.8613745598,-1.2797104998|H,-2.0351735777,-1.2790479704,0.288552748 6||Version=EM64W-G09RevD.01|State=1-A|HF=-233.4189118|RMSD=7.230e-009| RMSF=3.259e-005|Dipole=-0.1485268,-0.0003021,0.0000147|Quadrupole=1.15 282,0.8601086,-2.0129286,-0.000763,-0.0053131,-0.4726725|PG=C01 [X(C6H 8)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 6 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:08:24 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" ------------- react_1_reopt ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2568200642,0.7041350138,-0.1503828407 C,0,1.2606712204,-0.732924909,0.145591309 C,0,0.1158007787,-1.4355733359,0.1500899764 C,0,0.1087447523,1.4015564853,-0.1505653877 H,0,2.2060775065,1.1962262761,-0.3503211241 H,0,2.2130009581,-1.2207673363,0.3412785826 H,0,0.1206826643,-2.5076073654,0.3352253676 H,0,0.1080856587,2.4735442939,-0.3356609396 C,0,-1.1982524429,0.7247763339,0.1970898609 H,0,-1.3625476449,0.8214532709,1.2841485178 H,0,-2.0419174455,1.2351384881,-0.282184085 C,0,-1.1953693392,-0.7646191852,-0.193100136 H,0,-1.362739543,-0.8613745598,-1.2797104998 H,0,-2.0351735777,-1.2790479704,0.2885527486 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3433 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0879 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5123 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5123 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1036 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0963 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5397 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1037 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0963 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7157 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.5468 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7267 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7144 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.5452 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7289 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 120.8095 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.4039 calculate D2E/DX2 analytically ! ! A9 A(7,3,12) 118.6651 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 120.8073 calculate D2E/DX2 analytically ! ! A11 A(1,4,9) 120.4147 calculate D2E/DX2 analytically ! ! A12 A(8,4,9) 118.6575 calculate D2E/DX2 analytically ! ! A13 A(4,9,10) 108.4139 calculate D2E/DX2 analytically ! ! A14 A(4,9,11) 110.8692 calculate D2E/DX2 analytically ! ! A15 A(4,9,12) 111.9022 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 105.9772 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.5503 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 109.9362 calculate D2E/DX2 analytically ! ! A19 A(3,12,9) 111.9185 calculate D2E/DX2 analytically ! ! A20 A(3,12,13) 108.4214 calculate D2E/DX2 analytically ! ! A21 A(3,12,14) 110.8706 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 109.5135 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.9465 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 105.9766 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 13.818 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -167.411 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -167.3703 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 11.4007 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 177.8555 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) 1.899 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) -0.9302 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,9) -176.8867 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 177.8583 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 1.9185 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.8858 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,12) -176.8255 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,9) -30.0668 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,13) 90.8318 calculate D2E/DX2 analytically ! ! D15 D(2,3,12,14) -153.2254 calculate D2E/DX2 analytically ! ! D16 D(7,3,12,9) 153.9074 calculate D2E/DX2 analytically ! ! D17 D(7,3,12,13) -85.194 calculate D2E/DX2 analytically ! ! D18 D(7,3,12,14) 30.7488 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) 90.8866 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) -153.1751 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) -30.0426 calculate D2E/DX2 analytically ! ! D22 D(8,4,9,10) -85.1559 calculate D2E/DX2 analytically ! ! D23 D(8,4,9,11) 30.7825 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,12) 153.915 calculate D2E/DX2 analytically ! ! D25 D(4,9,12,3) 42.1838 calculate D2E/DX2 analytically ! ! D26 D(4,9,12,13) -78.0796 calculate D2E/DX2 analytically ! ! D27 D(4,9,12,14) 165.8636 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,3) -78.0843 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 161.6522 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 45.5954 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,3) 165.8427 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 45.5793 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -70.4776 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256820 0.704135 -0.150383 2 6 0 1.260671 -0.732925 0.145591 3 6 0 0.115801 -1.435573 0.150090 4 6 0 0.108745 1.401556 -0.150565 5 1 0 2.206078 1.196226 -0.350321 6 1 0 2.213001 -1.220767 0.341279 7 1 0 0.120683 -2.507607 0.335225 8 1 0 0.108086 2.473544 -0.335661 9 6 0 -1.198252 0.724776 0.197090 10 1 0 -1.362548 0.821453 1.284149 11 1 0 -2.041917 1.235138 -0.282184 12 6 0 -1.195369 -0.764619 -0.193100 13 1 0 -1.362740 -0.861375 -1.279710 14 1 0 -2.035174 -1.279048 0.288553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467228 0.000000 3 C 2.443473 1.343303 0.000000 4 C 1.343307 2.443492 2.853025 0.000000 5 H 1.087759 2.204846 3.397946 2.116806 0.000000 6 H 2.204827 1.087757 2.116824 3.397997 2.514004 7 H 3.441208 2.117790 1.087914 3.939251 4.305488 8 H 2.117718 3.441148 3.939190 1.087850 2.456283 9 C 2.479626 2.858995 2.529042 1.512328 3.480142 10 H 2.988767 3.254794 2.926734 2.135328 3.942972 11 H 3.343801 3.868250 3.460536 2.161103 4.248720 12 C 2.858723 2.479486 1.512325 2.528802 3.929310 13 H 3.253966 2.988355 2.135443 2.925934 4.223025 14 H 3.868191 3.343842 2.161102 3.460470 4.952106 6 7 8 9 10 6 H 0.000000 7 H 2.456377 0.000000 8 H 4.305445 5.026144 0.000000 9 C 3.929705 3.493848 2.246894 0.000000 10 H 4.224242 3.766042 2.741523 1.103647 0.000000 11 H 4.952223 4.366484 2.481738 1.096332 1.756723 12 C 3.480032 2.247027 3.493569 1.539661 2.173899 13 H 3.942422 2.742014 3.765135 2.173447 3.066803 14 H 4.248901 2.481784 4.366366 2.173503 2.419864 11 12 13 14 11 H 0.000000 12 C 2.173387 0.000000 13 H 2.419030 1.103674 0.000000 14 H 2.578162 1.096311 1.756721 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.257253 0.731194 -0.104282 2 6 0 1.263140 -0.721114 0.104340 3 6 0 0.119488 -1.424630 0.064468 4 6 0 0.107968 1.425466 -0.064248 5 1 0 2.205965 1.236024 -0.272539 6 1 0 2.216009 -1.218324 0.271788 7 1 0 0.125944 -2.505881 0.184507 8 1 0 0.105734 2.506676 -0.184243 9 6 0 -1.198394 0.726774 0.239702 10 1 0 -1.364562 0.757328 1.330340 11 1 0 -2.042193 1.263774 -0.209272 12 6 0 -1.192308 -0.736320 -0.239750 13 1 0 -1.357805 -0.767524 -1.330499 14 1 0 -2.031970 -1.280287 0.208541 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547082 5.0409202 2.6738114 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 2.375863375674 1.381756082296 -0.197063483044 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 2.375863375674 1.381756082296 -0.197063483044 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 2.375863375674 1.381756082296 -0.197063483044 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 2.375863375674 1.381756082296 -0.197063483044 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.386988229985 -1.362708802885 0.197173386831 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.386988229985 -1.362708802885 0.197173386831 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.386988229985 -1.362708802885 0.197173386831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.386988229985 -1.362708802885 0.197173386831 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 0.225799227371 -2.692160084884 0.121826588856 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 0.225799227371 -2.692160084884 0.121826588856 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 0.225799227371 -2.692160084884 0.121826588856 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 0.225799227371 -2.692160084884 0.121826588856 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 0.204029144452 2.693741288627 -0.121410470686 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 0.204029144452 2.693741288627 -0.121410470686 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 0.204029144452 2.693741288627 -0.121410470686 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 0.204029144452 2.693741288627 -0.121410470686 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 4.168669819618 2.335746008421 -0.515024832900 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 4.168669819618 2.335746008421 -0.515024832900 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 4.187649547231 -2.302299273849 0.513604221332 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 4.187649547231 -2.302299273849 0.513604221332 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 0.238000317712 -4.735429267003 0.348668133782 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 0.238000317712 -4.735429267003 0.348668133782 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 0.199807986671 4.736931838122 -0.348168813951 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 0.199807986671 4.736931838122 -0.348168813951 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -2.264636208757 1.373403110085 0.452970758085 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -2.264636208757 1.373403110085 0.452970758085 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -2.264636208757 1.373403110085 0.452970758085 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -2.264636208757 1.373403110085 0.452970758085 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -2.578647749838 1.431141888517 2.513977324146 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -2.578647749838 1.431141888517 2.513977324146 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -3.859185091657 2.388186373611 -0.395467586833 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -3.859185091657 2.388186373611 -0.395467586833 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -2.253135119554 -1.391443954496 -0.453062398148 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -2.253135119554 -1.391443954496 -0.453062398148 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -2.253135119554 -1.391443954496 -0.453062398148 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -2.253135119554 -1.391443954496 -0.453062398148 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -2.565879714587 -1.450410858519 -2.514279325310 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -2.565879714587 -1.450410858519 -2.514279325310 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.839867010170 -2.419392541758 0.394084588368 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.839867010170 -2.419392541758 0.394084588368 0.1612777588D+00 0.1000000000D+01 There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5579942650 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 2\Endo\react_1_reopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066918. 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) = -233.418911769 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.14D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.98D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.92D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.69D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.41D-14 3.19D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58239 -0.50040 -0.48283 -0.43745 -0.41428 Alpha occ. eigenvalues -- -0.40956 -0.38582 -0.36470 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29946 -0.20554 Alpha virt. eigenvalues -- -0.01709 0.08744 0.09761 0.13983 0.14118 Alpha virt. eigenvalues -- 0.15342 0.16857 0.17389 0.19452 0.21213 Alpha virt. eigenvalues -- 0.23452 0.25636 0.26984 0.34214 0.40893 Alpha virt. eigenvalues -- 0.48246 0.48783 0.53097 0.55216 0.58235 Alpha virt. eigenvalues -- 0.58616 0.60163 0.60873 0.63740 0.64305 Alpha virt. eigenvalues -- 0.64837 0.66199 0.72452 0.73459 0.76571 Alpha virt. eigenvalues -- 0.83397 0.85025 0.85171 0.86529 0.87669 Alpha virt. eigenvalues -- 0.90952 0.91249 0.94336 0.95277 0.96500 Alpha virt. eigenvalues -- 1.06336 1.06655 1.08619 1.16681 1.25068 Alpha virt. eigenvalues -- 1.34532 1.38582 1.41067 1.50908 1.51741 Alpha virt. eigenvalues -- 1.57916 1.59824 1.70370 1.72750 1.85286 Alpha virt. eigenvalues -- 1.86116 1.90203 1.93359 1.94365 2.00719 Alpha virt. eigenvalues -- 2.03645 2.05491 2.18137 2.18779 2.22653 Alpha virt. eigenvalues -- 2.23831 2.32807 2.38333 2.38947 2.52020 Alpha virt. eigenvalues -- 2.53022 2.55994 2.60918 2.67927 2.69190 Alpha virt. eigenvalues -- 2.74443 2.94600 3.17495 4.09918 4.16097 Alpha virt. eigenvalues -- 4.17206 4.37325 4.38661 4.60248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 1 1 C 1S 0.00113 -0.00183 0.05441 0.14257 0.69405 2 2S -0.00011 -0.00020 0.00243 0.00655 0.03449 3 2PX 0.00011 0.00001 0.00009 0.00031 -0.00009 4 2PY 0.00001 0.00005 0.00006 -0.00018 0.00007 5 2PZ 0.00000 0.00005 -0.00002 -0.00001 0.00000 6 3S 0.00036 0.00227 0.00088 0.00382 -0.00826 7 3PX -0.00015 -0.00101 -0.00053 -0.00256 0.00132 8 3PY 0.00034 -0.00139 0.00009 0.00041 -0.00073 9 3PZ -0.00002 0.00014 0.00012 0.00026 -0.00015 10 4XX 0.00000 -0.00005 -0.00057 -0.00158 -0.00653 11 4YY 0.00001 0.00000 -0.00062 -0.00160 -0.00681 12 4ZZ -0.00011 -0.00005 -0.00061 -0.00152 -0.00678 13 4XY -0.00004 0.00000 0.00006 0.00004 -0.00006 14 4XZ -0.00001 0.00003 0.00001 -0.00001 -0.00004 15 4YZ -0.00001 0.00002 0.00000 0.00001 0.00003 16 2 C 1S 0.00111 0.00184 0.14739 -0.03781 0.69120 17 2S -0.00011 0.00019 0.00673 -0.00180 0.03435 18 2PX 0.00011 -0.00001 0.00030 -0.00011 -0.00009 19 2PY -0.00001 0.00005 0.00012 -0.00016 -0.00008 20 2PZ 0.00000 0.00005 0.00002 0.00001 0.00000 21 3S 0.00039 -0.00227 0.00364 -0.00149 -0.00819 22 3PX -0.00016 0.00101 -0.00239 0.00104 0.00129 23 3PY -0.00033 -0.00138 -0.00041 0.00017 0.00075 24 3PZ 0.00002 0.00014 -0.00028 0.00005 0.00014 25 4XX 0.00000 0.00005 -0.00161 0.00044 -0.00650 26 4YY 0.00001 0.00000 -0.00167 0.00041 -0.00678 27 4ZZ -0.00011 0.00004 -0.00159 0.00038 -0.00675 28 4XY 0.00004 0.00000 -0.00006 -0.00003 0.00006 29 4XZ 0.00001 0.00003 0.00001 -0.00001 0.00004 30 4YZ -0.00001 -0.00002 0.00001 0.00000 0.00003 31 3 C 1S 0.02255 0.02492 0.93388 -0.29852 -0.11365 32 2S 0.00083 0.00113 0.04646 -0.01485 -0.00612 33 2PX 0.00013 0.00007 -0.00011 0.00006 -0.00020 34 2PY -0.00013 0.00001 0.00015 -0.00004 -0.00021 35 2PZ 0.00001 0.00003 -0.00004 0.00003 0.00002 36 3S 0.00310 0.00426 -0.01425 0.00471 0.00521 37 3PX -0.00192 -0.00163 0.00001 -0.00002 0.00116 38 3PY 0.00129 0.00171 -0.00241 0.00058 0.00153 39 3PZ -0.00035 -0.00042 0.00045 -0.00005 -0.00013 40 4XX -0.00050 -0.00047 -0.00864 0.00281 0.00087 41 4YY -0.00029 -0.00034 -0.00871 0.00279 0.00094 42 4ZZ -0.00040 -0.00031 -0.00896 0.00285 0.00096 43 4XY 0.00007 0.00012 0.00013 -0.00003 -0.00001 44 4XZ -0.00003 -0.00006 0.00002 -0.00003 -0.00002 45 4YZ 0.00005 -0.00004 -0.00001 0.00001 -0.00001 46 4 C 1S 0.02279 -0.02458 0.29604 0.93460 -0.11442 47 2S 0.00084 -0.00112 0.01472 0.04649 -0.00616 48 2PX 0.00013 -0.00006 -0.00002 -0.00013 -0.00021 49 2PY 0.00013 0.00001 -0.00005 -0.00014 0.00020 50 2PZ -0.00001 0.00003 0.00000 0.00005 -0.00002 51 3S 0.00315 -0.00422 -0.00439 -0.01435 0.00525 52 3PX -0.00193 0.00159 -0.00002 0.00000 0.00118 53 3PY -0.00132 0.00170 0.00092 0.00230 -0.00154 54 3PZ 0.00036 -0.00041 -0.00022 -0.00040 0.00013 55 4XX -0.00050 0.00046 -0.00270 -0.00868 0.00087 56 4YY -0.00030 0.00034 -0.00276 -0.00872 0.00094 57 4ZZ -0.00041 0.00030 -0.00285 -0.00896 0.00097 58 4XY -0.00007 0.00012 -0.00006 -0.00012 0.00001 59 4XZ 0.00003 -0.00006 0.00001 -0.00003 0.00002 60 4YZ 0.00005 0.00004 0.00000 -0.00002 -0.00001 61 5 H 1S -0.00004 0.00007 -0.00005 -0.00005 -0.00032 62 2S 0.00013 0.00033 0.00026 0.00060 0.00116 63 6 H 1S -0.00004 -0.00007 -0.00007 -0.00001 -0.00031 64 2S 0.00013 -0.00033 0.00064 -0.00013 0.00116 65 7 H 1S -0.00007 -0.00005 -0.00040 0.00011 0.00003 66 2S 0.00037 0.00020 0.00135 -0.00053 0.00008 67 8 H 1S -0.00007 0.00005 -0.00015 -0.00039 0.00003 68 2S 0.00037 -0.00020 0.00034 0.00141 0.00009 69 9 C 1S 0.70592 -0.69764 -0.00876 -0.03252 0.00257 70 2S 0.03552 -0.03551 -0.00064 -0.00173 0.00008 71 2PX 0.00008 -0.00004 -0.00012 -0.00017 -0.00006 72 2PY 0.00001 0.00005 0.00011 -0.00009 -0.00001 73 2PZ 0.00004 0.00003 -0.00005 0.00011 -0.00002 74 3S -0.01102 0.01830 0.00110 0.00397 -0.00068 75 3PX -0.00104 0.00116 0.00092 0.00178 -0.00022 76 3PY -0.00111 -0.00208 -0.00022 0.00052 -0.00004 77 3PZ -0.00020 -0.00102 0.00043 -0.00051 0.00015 78 4XX -0.00646 0.00618 -0.00002 0.00000 0.00004 79 4YY -0.00665 0.00604 0.00000 0.00006 0.00001 80 4ZZ -0.00638 0.00612 0.00002 0.00024 -0.00004 81 4XY -0.00006 0.00002 -0.00008 -0.00015 0.00004 82 4XZ 0.00003 -0.00006 0.00004 0.00006 -0.00003 83 4YZ -0.00011 -0.00003 0.00004 0.00004 -0.00002 84 10 H 1S -0.00006 -0.00022 -0.00018 -0.00018 0.00000 85 2S 0.00212 -0.00194 -0.00005 0.00042 -0.00006 86 11 H 1S -0.00008 -0.00015 0.00004 -0.00008 0.00002 87 2S 0.00176 -0.00208 0.00050 -0.00002 0.00012 88 12 C 1S 0.69753 0.70602 -0.03168 0.01166 0.00256 89 2S 0.03509 0.03593 -0.00179 0.00048 0.00008 90 2PX 0.00008 0.00004 -0.00021 0.00000 -0.00006 91 2PY -0.00001 0.00005 0.00001 -0.00014 0.00001 92 2PZ -0.00004 0.00003 -0.00006 0.00010 0.00002 93 3S -0.01080 -0.01843 0.00388 -0.00140 -0.00066 94 3PX -0.00103 -0.00116 0.00199 -0.00028 -0.00021 95 3PY 0.00112 -0.00207 -0.00028 0.00048 0.00004 96 3PZ 0.00021 -0.00101 0.00017 -0.00064 -0.00015 97 4XX -0.00639 -0.00626 -0.00001 -0.00002 0.00004 98 4YY -0.00657 -0.00611 0.00005 -0.00003 0.00001 99 4ZZ -0.00631 -0.00620 0.00021 -0.00013 -0.00004 100 4XY 0.00006 0.00002 0.00017 -0.00002 -0.00003 101 4XZ -0.00003 -0.00006 -0.00007 0.00001 0.00003 102 4YZ -0.00012 0.00003 0.00006 0.00001 -0.00002 103 13 H 1S -0.00007 0.00022 -0.00025 -0.00005 0.00000 104 2S 0.00210 0.00197 0.00031 -0.00028 -0.00006 105 14 H 1S -0.00008 0.00015 -0.00004 0.00008 0.00002 106 2S 0.00173 0.00210 0.00028 0.00042 0.00012 6 7 8 9 10 O O O O O Eigenvalues -- -10.17842 -0.83030 -0.73482 -0.73433 -0.61257 1 1 C 1S -0.69329 -0.09472 0.10500 -0.07441 -0.07803 2 2S -0.03498 0.18079 -0.20515 0.14791 0.15888 3 2PX 0.00018 -0.05341 -0.00181 -0.06374 -0.01027 4 2PY 0.00030 -0.02035 0.03858 0.08489 0.09615 5 2PZ -0.00005 0.00801 -0.00641 -0.00072 -0.01612 6 3S 0.01716 0.11809 -0.15045 0.09427 0.11542 7 3PX -0.00369 -0.00461 -0.00855 0.01141 0.02700 8 3PY -0.00302 -0.00394 0.00735 0.02160 0.03028 9 3PZ 0.00070 0.00060 -0.00040 -0.00230 -0.00819 10 4XX 0.00622 0.00269 0.00140 0.00648 0.00334 11 4YY 0.00605 0.00293 -0.00527 -0.00705 -0.00683 12 4ZZ 0.00650 -0.01015 0.01023 -0.00666 -0.00636 13 4XY 0.00015 -0.00048 -0.00097 -0.00499 0.00052 14 4XZ -0.00001 -0.00140 0.00127 -0.00133 -0.00073 15 4YZ 0.00008 -0.00182 0.00268 0.00030 0.00010 16 2 C 1S 0.69624 -0.09472 0.10673 0.07190 0.07804 17 2S 0.03512 0.18078 -0.20858 -0.14300 -0.15889 18 2PX -0.00018 -0.05358 0.00000 0.06308 0.00947 19 2PY 0.00030 0.01992 -0.03657 0.08629 0.09623 20 2PZ -0.00005 -0.00801 0.00641 -0.00087 -0.01610 21 3S -0.01719 0.11811 -0.15264 -0.09067 -0.11543 22 3PX 0.00372 -0.00465 -0.00876 -0.01138 -0.02725 23 3PY -0.00298 0.00391 -0.00691 0.02168 0.03006 24 3PZ 0.00070 -0.00061 0.00035 -0.00230 -0.00817 25 4XX -0.00625 0.00269 0.00123 -0.00644 -0.00335 26 4YY -0.00608 0.00294 -0.00509 0.00710 0.00683 27 4ZZ -0.00653 -0.01015 0.01039 0.00642 0.00636 28 4XY 0.00015 0.00048 0.00092 -0.00514 0.00043 29 4XZ -0.00001 0.00141 -0.00132 -0.00129 -0.00072 30 4YZ -0.00008 -0.00180 0.00266 -0.00037 -0.00011 31 3 C 1S -0.10191 -0.09271 0.01671 0.12660 0.01449 32 2S -0.00551 0.17663 -0.03287 -0.24651 -0.02808 33 2PX -0.00014 0.01098 -0.10997 -0.02070 -0.16965 34 2PY -0.00014 0.05466 -0.01132 -0.02035 -0.00640 35 2PZ -0.00001 -0.00630 -0.01054 0.00592 -0.03165 36 3S 0.00800 0.11312 -0.02614 -0.19751 -0.04085 37 3PX 0.00094 -0.00121 -0.01981 0.00026 -0.04190 38 3PY 0.00296 0.00354 -0.00234 0.00036 -0.00763 39 3PZ -0.00020 -0.00043 -0.00184 0.00088 -0.00808 40 4XX 0.00065 0.00302 0.00198 -0.00256 0.00219 41 4YY 0.00076 0.00222 -0.00027 -0.00093 -0.00030 42 4ZZ 0.00087 -0.00972 0.00205 0.01190 0.00209 43 4XY -0.00005 0.00076 -0.00968 -0.00120 -0.00815 44 4XZ -0.00003 0.00183 0.00152 -0.00235 0.00232 45 4YZ 0.00001 -0.00155 -0.00074 0.00204 -0.00181 46 4 C 1S 0.10172 -0.09272 0.01369 -0.12696 -0.01448 47 2S 0.00549 0.17663 -0.02701 0.24722 0.02806 48 2PX 0.00015 0.01142 -0.10956 0.02347 0.16970 49 2PY -0.00014 -0.05456 0.00995 -0.02040 -0.00506 50 2PZ -0.00001 0.00628 0.01068 0.00564 -0.03165 51 3S -0.00798 0.11314 -0.02146 0.19808 0.04083 52 3PX -0.00096 -0.00118 -0.01982 0.00021 0.04196 53 3PY 0.00295 -0.00357 0.00219 0.00030 -0.00730 54 3PZ -0.00020 0.00043 0.00186 0.00084 -0.00808 55 4XX -0.00065 0.00303 0.00191 0.00253 -0.00208 56 4YY -0.00076 0.00221 -0.00011 0.00091 0.00019 57 4ZZ -0.00087 -0.00972 0.00176 -0.01195 -0.00209 58 4XY -0.00005 -0.00075 0.00967 -0.00142 -0.00817 59 4XZ -0.00003 -0.00182 -0.00157 -0.00230 0.00230 60 4YZ -0.00001 -0.00157 -0.00080 -0.00204 0.00183 61 5 H 1S 0.00029 0.03726 -0.06277 0.04249 0.07657 62 2S -0.00046 0.00411 -0.01424 0.00220 0.02253 63 6 H 1S -0.00030 0.03726 -0.06375 -0.04099 -0.07658 64 2S 0.00046 0.00411 -0.01429 -0.00186 -0.02253 65 7 H 1S 0.00006 0.03672 -0.00740 -0.07577 -0.00979 66 2S 0.00021 0.00377 -0.00171 -0.01734 -0.00453 67 8 H 1S -0.00006 0.03673 -0.00561 0.07594 0.00977 68 2S -0.00021 0.00378 -0.00130 0.01738 0.00452 69 9 C 1S -0.00186 -0.08894 -0.11171 -0.06139 0.10245 70 2S -0.00027 0.16566 0.21651 0.11849 -0.20646 71 2PX 0.00004 0.03700 -0.02423 0.04254 0.01950 72 2PY 0.00000 -0.01972 -0.03979 0.06459 -0.09797 73 2PZ 0.00001 -0.01381 -0.01052 -0.00019 -0.04012 74 3S 0.00313 0.13093 0.18489 0.10269 -0.20505 75 3PX 0.00096 0.00844 -0.01133 0.00698 0.00990 76 3PY -0.00038 -0.00470 -0.00555 0.01390 -0.03513 77 3PZ -0.00051 0.00131 -0.00139 0.00219 -0.01681 78 4XX -0.00009 0.00171 -0.00502 0.00603 -0.00013 79 4YY -0.00005 0.00109 0.00316 -0.00635 0.01021 80 4ZZ -0.00003 -0.00287 0.00018 -0.00083 -0.00340 81 4XY 0.00000 0.00029 -0.00218 0.00394 0.00307 82 4XZ -0.00002 -0.00126 0.00143 -0.00135 -0.00166 83 4YZ 0.00004 0.00108 0.00192 -0.00307 0.00531 84 10 H 1S -0.00009 0.04332 0.06761 0.03669 -0.09616 85 2S 0.00010 0.00153 0.01510 0.00549 -0.03501 86 11 H 1S -0.00007 0.04002 0.07283 0.03906 -0.09785 87 2S -0.00016 0.00579 0.01541 0.00873 -0.03809 88 12 C 1S 0.00186 -0.08894 -0.11021 0.06403 -0.10246 89 2S 0.00027 0.16567 0.21362 -0.12361 0.20647 90 2PX -0.00004 0.03684 -0.02558 -0.04247 -0.01871 91 2PY 0.00000 0.02002 0.04112 0.06330 -0.09808 92 2PZ 0.00001 0.01380 0.01048 -0.00044 -0.04012 93 3S -0.00313 0.13096 0.18238 -0.10705 0.20506 94 3PX -0.00096 0.00841 -0.01156 -0.00682 -0.00961 95 3PY -0.00039 0.00479 0.00580 0.01371 -0.03519 96 3PZ -0.00051 -0.00132 0.00142 0.00216 -0.01681 97 4XX 0.00009 0.00171 -0.00519 -0.00596 0.00009 98 4YY 0.00005 0.00109 0.00334 0.00633 -0.01017 99 4ZZ 0.00003 -0.00287 0.00020 0.00082 0.00339 100 4XY 0.00000 -0.00029 0.00219 0.00377 0.00317 101 4XZ -0.00002 0.00125 -0.00147 -0.00134 -0.00161 102 4YZ -0.00004 0.00109 0.00197 0.00301 -0.00533 103 13 H 1S 0.00009 0.04333 0.06673 -0.03828 0.09613 104 2S -0.00010 0.00152 0.01496 -0.00584 0.03499 105 14 H 1S 0.00007 0.04002 0.07187 -0.04078 0.09787 106 2S 0.00016 0.00579 0.01520 -0.00910 0.03810 11 12 13 14 15 O O O O O Eigenvalues -- -0.58239 -0.50040 -0.48283 -0.43745 -0.41428 1 1 C 1S 0.05787 -0.00561 -0.06298 0.02965 -0.00781 2 2S -0.11981 0.01183 0.13236 -0.05837 0.01362 3 2PX -0.13517 0.19443 0.08061 -0.10947 -0.15951 4 2PY 0.14321 0.11074 0.06850 -0.02161 0.22180 5 2PZ -0.00803 -0.02666 -0.00179 0.07396 -0.02802 6 3S -0.09810 0.01759 0.11925 -0.09695 0.01678 7 3PX -0.05095 0.06858 0.05129 -0.02018 -0.06079 8 3PY 0.03536 0.03528 0.02487 -0.00025 0.08034 9 3PZ -0.00031 -0.00776 0.00009 0.03209 -0.01104 10 4XX 0.00367 0.00227 0.00438 -0.00385 0.00126 11 4YY -0.00412 0.00213 -0.00877 0.00334 -0.00365 12 4ZZ 0.00435 0.00015 -0.00409 0.00326 -0.00103 13 4XY -0.00688 -0.00125 0.00962 -0.01041 -0.00194 14 4XZ 0.00087 -0.00035 -0.00405 -0.00108 0.00079 15 4YZ 0.00283 -0.00093 -0.00020 -0.00044 0.00072 16 2 C 1S 0.05788 -0.00559 0.06298 -0.02965 -0.00778 17 2S -0.11982 0.01179 -0.13234 0.05839 0.01354 18 2PX -0.13402 0.19530 -0.08120 0.10982 -0.15685 19 2PY -0.14429 -0.10915 0.06796 -0.02042 -0.22311 20 2PZ 0.00809 0.02656 -0.00175 0.07384 0.02832 21 3S -0.09810 0.01754 -0.11924 0.09697 0.01675 22 3PX -0.05067 0.06885 -0.05151 0.02026 -0.06001 23 3PY -0.03575 -0.03473 0.02449 0.00001 -0.08097 24 3PZ 0.00033 0.00773 0.00012 0.03206 0.01118 25 4XX 0.00357 0.00225 -0.00452 0.00399 0.00122 26 4YY -0.00403 0.00215 0.00890 -0.00348 -0.00358 27 4ZZ 0.00435 0.00015 0.00410 -0.00327 -0.00104 28 4XY 0.00695 0.00126 0.00949 -0.01034 0.00194 29 4XZ -0.00089 0.00035 -0.00404 -0.00109 -0.00080 30 4YZ 0.00282 -0.00092 0.00016 0.00044 0.00071 31 3 C 1S -0.10330 -0.00588 -0.05686 0.03449 0.00306 32 2S 0.21140 0.01188 0.11854 -0.07085 -0.00609 33 2PX 0.00158 0.00283 -0.08317 -0.03765 0.27010 34 2PY -0.07476 -0.20787 -0.10858 0.03173 0.04667 35 2PZ 0.00626 0.02118 0.04340 0.07494 0.05654 36 3S 0.17231 0.02913 0.11523 -0.10346 -0.03008 37 3PX -0.00813 0.00616 -0.03535 -0.01078 0.08434 38 3PY -0.04486 -0.06812 -0.04829 0.00747 0.00290 39 3PZ 0.00376 0.00617 0.01984 0.03944 0.02428 40 4XX -0.00762 0.00300 -0.01059 0.00991 0.00250 41 4YY 0.00451 0.00144 0.00978 -0.00517 -0.00412 42 4ZZ -0.00833 0.00009 -0.00560 0.00069 -0.00051 43 4XY -0.00059 -0.00132 -0.00236 -0.00100 0.00539 44 4XZ 0.00060 0.00044 -0.00314 -0.00208 -0.00207 45 4YZ -0.00166 -0.00064 0.00039 0.00509 0.00233 46 4 C 1S -0.10329 -0.00585 0.05686 -0.03449 0.00295 47 2S 0.21139 0.01183 -0.11855 0.07083 -0.00586 48 2PX 0.00100 0.00120 0.08398 0.03709 0.27062 49 2PY 0.07479 0.20787 -0.10799 0.03205 -0.04565 50 2PZ -0.00625 -0.02118 0.04341 0.07507 -0.05631 51 3S 0.17231 0.02906 -0.11524 0.10350 -0.02972 52 3PX -0.00850 0.00563 0.03572 0.01061 0.08447 53 3PY 0.04479 0.06817 -0.04804 0.00752 -0.00258 54 3PZ -0.00376 -0.00618 0.01985 0.03950 -0.02419 55 4XX -0.00763 0.00298 0.01063 -0.00989 0.00259 56 4YY 0.00452 0.00145 -0.00981 0.00515 -0.00423 57 4ZZ -0.00833 0.00009 0.00560 -0.00069 -0.00051 58 4XY 0.00048 0.00133 -0.00217 -0.00113 -0.00533 59 4XZ -0.00059 -0.00043 -0.00314 -0.00205 0.00205 60 4YZ -0.00167 -0.00065 -0.00041 -0.00511 0.00234 61 5 H 1S -0.07127 0.12190 0.11830 -0.10253 -0.01328 62 2S -0.02983 0.08108 0.06760 -0.08198 -0.01293 63 6 H 1S -0.07128 0.12187 -0.11834 0.10251 -0.01281 64 2S -0.02984 0.08106 -0.06763 0.08197 -0.01249 65 7 H 1S 0.11927 0.11370 0.11889 -0.05194 -0.03082 66 2S 0.04877 0.07582 0.07303 -0.03468 -0.03149 67 8 H 1S 0.11929 0.11368 -0.11895 0.05194 -0.03144 68 2S 0.04878 0.07580 -0.07306 0.03470 -0.03207 69 9 C 1S 0.03848 -0.00454 -0.04039 0.02259 -0.00008 70 2S -0.07885 0.00988 0.08104 -0.04703 -0.00177 71 2PX 0.09826 -0.13723 -0.06879 0.10893 -0.17981 72 2PY 0.08263 0.07690 -0.02261 -0.09264 -0.15865 73 2PZ -0.00491 0.00948 0.17153 0.22209 -0.03421 74 3S -0.07253 0.01269 0.10693 -0.06384 -0.00596 75 3PX 0.03942 -0.05893 -0.02991 0.04185 -0.07462 76 3PY 0.02291 0.03665 -0.01173 -0.04850 -0.07830 77 3PZ -0.00135 -0.00407 0.07108 0.09966 -0.00932 78 4XX 0.00659 -0.00195 -0.00413 -0.00485 -0.00045 79 4YY -0.00086 0.00248 -0.00684 0.00319 0.00090 80 4ZZ -0.00283 0.00351 0.00796 0.00463 0.00033 81 4XY 0.00596 0.00148 -0.00701 0.01081 -0.00415 82 4XZ -0.00339 0.00445 0.00032 -0.00539 0.00359 83 4YZ -0.00282 -0.00316 -0.00237 0.00068 0.00231 84 10 H 1S -0.03822 0.02192 0.13414 0.09724 -0.00638 85 2S -0.01748 0.02009 0.08376 0.07895 -0.00597 86 11 H 1S -0.04567 0.07800 0.02111 -0.15472 0.04753 87 2S -0.01785 0.04715 0.00635 -0.11449 0.04268 88 12 C 1S 0.03847 -0.00454 0.04037 -0.02261 -0.00004 89 2S -0.07883 0.00989 -0.08099 0.04708 -0.00184 90 2PX 0.09893 -0.13660 0.06894 -0.10810 -0.18158 91 2PY -0.08186 -0.07804 -0.02215 -0.09379 0.15713 92 2PZ 0.00499 -0.00948 0.17153 0.22195 0.03416 93 3S -0.07250 0.01263 -0.10689 0.06388 -0.00615 94 3PX 0.03961 -0.05866 0.02998 -0.04145 -0.07545 95 3PY -0.02260 -0.03715 -0.01152 -0.04896 0.07759 96 3PZ 0.00138 0.00407 0.07107 0.09959 0.00927 97 4XX 0.00667 -0.00192 0.00422 0.00471 -0.00053 98 4YY -0.00095 0.00247 0.00674 -0.00304 0.00098 99 4ZZ -0.00283 0.00350 -0.00796 -0.00464 0.00033 100 4XY -0.00588 -0.00152 -0.00703 0.01089 0.00415 101 4XZ 0.00341 -0.00443 0.00031 -0.00537 -0.00361 102 4YZ -0.00279 -0.00319 0.00238 -0.00071 0.00227 103 13 H 1S -0.03825 0.02186 -0.13412 -0.09722 -0.00634 104 2S -0.01749 0.02007 -0.08376 -0.07896 -0.00594 105 14 H 1S -0.04565 0.07803 -0.02112 0.15469 0.04773 106 2S -0.01783 0.04715 -0.00636 0.11446 0.04285 16 17 18 19 20 O O O O O Eigenvalues -- -0.40956 -0.38582 -0.36470 -0.32812 -0.31320 1 1 C 1S 0.01579 0.02134 0.00263 0.00092 0.00473 2 2S -0.03600 -0.04901 -0.00438 -0.01145 -0.01445 3 2PX 0.19675 0.14852 0.03258 0.20345 0.00706 4 2PY 0.00758 0.20100 -0.07930 -0.02717 0.21579 5 2PZ -0.03307 -0.04074 -0.03282 -0.00383 -0.03691 6 3S -0.03454 -0.08747 0.00039 0.07627 -0.01268 7 3PX 0.02579 0.05529 0.00842 0.02340 -0.01170 8 3PY 0.03589 0.05249 -0.02859 -0.04422 0.08047 9 3PZ -0.01486 -0.01266 -0.01444 0.00965 -0.01112 10 4XX -0.00299 0.01272 -0.00038 0.00955 0.01355 11 4YY 0.00999 -0.00707 0.00132 -0.00254 -0.01137 12 4ZZ 0.00038 0.00087 -0.00031 -0.00095 -0.00038 13 4XY 0.00999 0.00332 0.00007 0.01587 0.00482 14 4XZ -0.00112 -0.00142 0.00333 -0.00515 -0.00182 15 4YZ -0.00066 0.00041 -0.00358 -0.00048 0.00082 16 2 C 1S -0.01583 0.02133 0.00261 -0.00094 0.00472 17 2S 0.03608 -0.04899 -0.00434 0.01149 -0.01443 18 2PX -0.19750 0.15003 0.03184 -0.20329 0.00876 19 2PY 0.00518 -0.19982 0.07956 -0.02853 -0.21592 20 2PZ -0.03290 0.04055 0.03291 -0.00373 0.03594 21 3S 0.03465 -0.08746 0.00043 -0.07621 -0.01267 22 3PX -0.02634 0.05569 0.00818 -0.02305 -0.01105 23 3PY 0.03537 -0.05204 0.02865 -0.04431 -0.08072 24 3PZ -0.01481 0.01258 0.01451 0.00967 0.01054 25 4XX 0.00285 0.01277 -0.00038 -0.00979 0.01360 26 4YY -0.00986 -0.00712 0.00131 0.00278 -0.01143 27 4ZZ -0.00038 0.00087 -0.00031 0.00095 -0.00037 28 4XY 0.01012 -0.00312 -0.00008 0.01577 -0.00458 29 4XZ -0.00112 0.00141 -0.00330 -0.00515 0.00182 30 4YZ 0.00065 0.00042 -0.00360 0.00043 0.00082 31 3 C 1S -0.01989 0.00100 -0.00536 0.00439 -0.01082 32 2S 0.04479 -0.00047 0.01269 -0.01473 0.03123 33 2PX 0.02427 -0.03501 -0.07971 0.26358 -0.04890 34 2PY 0.30398 0.02505 -0.02311 -0.04471 0.20500 35 2PZ -0.02409 -0.00364 0.10846 0.06832 -0.02033 36 3S 0.07643 -0.00032 0.01667 0.02453 0.00414 37 3PX 0.01929 0.02951 -0.04098 0.10338 -0.02277 38 3PY 0.09967 0.00225 -0.00341 0.01788 0.05293 39 3PZ -0.00531 0.00456 0.06113 0.03172 0.00121 40 4XX 0.00464 0.00124 -0.00109 -0.00278 0.01542 41 4YY -0.01220 -0.00241 0.00665 0.00364 -0.02109 42 4ZZ -0.00110 0.00052 -0.00434 -0.00091 -0.00017 43 4XY 0.00263 -0.01200 -0.00306 0.01019 -0.00072 44 4XZ -0.00080 0.00166 -0.00510 -0.00233 0.00173 45 4YZ 0.00177 -0.00020 0.00210 0.00178 0.00258 46 4 C 1S 0.01991 0.00101 -0.00535 -0.00438 -0.01086 47 2S -0.04484 -0.00049 0.01267 0.01469 0.03132 48 2PX -0.02563 -0.03488 -0.07994 -0.26314 -0.04765 49 2PY 0.30356 -0.02522 0.02261 -0.04660 -0.20562 50 2PZ -0.02426 0.00363 -0.10836 0.06827 0.01978 51 3S -0.07659 -0.00035 0.01661 -0.02453 0.00441 52 3PX -0.01976 0.02950 -0.04100 -0.10351 -0.02253 53 3PY 0.09948 -0.00197 0.00314 0.01710 -0.05326 54 3PZ -0.00538 -0.00456 -0.06109 0.03170 -0.00156 55 4XX -0.00466 0.00107 -0.00114 0.00262 0.01540 56 4YY 0.01222 -0.00224 0.00670 -0.00348 -0.02108 57 4ZZ 0.00110 0.00052 -0.00434 0.00091 -0.00017 58 4XY 0.00245 0.01204 0.00299 0.01024 0.00107 59 4XZ -0.00078 -0.00167 0.00509 -0.00231 -0.00178 60 4YZ -0.00177 -0.00021 0.00214 -0.00180 0.00258 61 5 H 1S 0.09598 0.12898 -0.00508 0.13257 0.08620 62 2S 0.09635 0.13124 -0.00151 0.16067 0.10269 63 6 H 1S -0.09608 0.12891 -0.00513 -0.13270 0.08611 64 2S -0.09645 0.13117 -0.00158 -0.16082 0.10258 65 7 H 1S -0.17082 -0.01998 0.03473 0.03397 -0.15510 66 2S -0.16018 -0.02419 0.03556 0.04784 -0.18121 67 8 H 1S 0.17065 -0.01992 0.03480 -0.03381 -0.15517 68 2S 0.16002 -0.02412 0.03563 -0.04766 -0.18129 69 9 C 1S 0.01166 -0.02215 -0.00568 -0.00691 0.00090 70 2S -0.02358 0.04772 0.01618 0.01719 -0.00536 71 2PX -0.09828 0.19208 -0.00079 0.25735 0.04223 72 2PY -0.01486 -0.21328 -0.09315 0.02634 0.26953 73 2PZ 0.07907 -0.00536 -0.30471 -0.02336 -0.06757 74 3S -0.05442 0.09417 0.00755 0.05199 0.01683 75 3PX -0.04006 0.09534 -0.00277 0.13783 0.03406 76 3PY 0.01118 -0.07796 -0.04684 0.00969 0.13087 77 3PZ 0.04411 -0.01449 -0.14171 -0.01947 -0.02529 78 4XX -0.00837 -0.00869 0.00361 -0.00067 0.01360 79 4YY 0.00662 0.00364 0.01297 0.00059 -0.00514 80 4ZZ 0.00362 -0.00106 -0.02109 -0.00430 -0.00694 81 4XY -0.00334 0.00320 -0.00204 0.01836 -0.00376 82 4XZ 0.00098 -0.00645 0.00260 -0.00353 0.00181 83 4YZ -0.00202 0.00739 -0.00775 0.00196 -0.00880 84 10 H 1S 0.04613 -0.00249 -0.20317 -0.03623 -0.05438 85 2S 0.03843 -0.00472 -0.18837 -0.03265 -0.06311 86 11 H 1S 0.01080 -0.14278 0.06301 -0.12601 0.09830 87 2S 0.01376 -0.13799 0.05919 -0.12923 0.10645 88 12 C 1S -0.01166 -0.02216 -0.00567 0.00692 0.00093 89 2S 0.02357 0.04774 0.01617 -0.01722 -0.00544 90 2PX 0.09758 0.19031 -0.00166 -0.25763 0.04396 91 2PY -0.01366 0.21479 0.09306 0.02448 -0.26927 92 2PZ 0.07911 0.00562 0.30479 -0.02359 0.06770 93 3S 0.05439 0.09417 0.00748 -0.05207 0.01679 94 3PX 0.03961 0.09468 -0.00322 -0.13795 0.03502 95 3PY 0.01172 0.07870 0.04679 0.00869 -0.13059 96 3PZ 0.04409 0.01461 0.14177 -0.01960 0.02537 97 4XX 0.00841 -0.00865 0.00358 0.00041 0.01356 98 4YY -0.00667 0.00359 0.01300 -0.00033 -0.00507 99 4ZZ -0.00361 -0.00105 -0.02109 0.00430 -0.00697 100 4XY -0.00319 -0.00332 0.00196 0.01837 0.00397 101 4XZ 0.00095 0.00638 -0.00252 -0.00351 -0.00177 102 4YZ 0.00204 0.00744 -0.00775 -0.00197 -0.00880 103 13 H 1S -0.04608 -0.00253 -0.20318 0.03632 -0.05456 104 2S -0.03840 -0.00476 -0.18837 0.03274 -0.06322 105 14 H 1S -0.01056 -0.14272 0.06298 0.12594 0.09861 106 2S -0.01355 -0.13793 0.05916 0.12917 0.10684 21 22 23 24 25 O O V V V Eigenvalues -- -0.29946 -0.20554 -0.01709 0.08744 0.09761 1 1 C 1S -0.00213 -0.00075 -0.00354 -0.00466 0.03774 2 2S 0.00311 0.00090 0.01180 0.01824 -0.07342 3 2PX 0.04015 -0.01994 -0.03654 -0.04907 -0.11835 4 2PY 0.05076 -0.03617 -0.02882 -0.04744 -0.06432 5 2PZ 0.31376 -0.24040 -0.23379 -0.32347 -0.06532 6 3S 0.02716 0.01078 0.00022 -0.00099 -0.48950 7 3PX 0.00785 -0.02046 -0.00639 -0.07574 -0.26264 8 3PY 0.02879 -0.02611 -0.06774 -0.06537 -0.12456 9 3PZ 0.20415 -0.18688 -0.29373 -0.51034 -0.07387 10 4XX -0.00164 0.00227 -0.00326 -0.00361 0.00779 11 4YY -0.00123 -0.00365 0.00492 -0.00021 -0.00587 12 4ZZ 0.00255 0.00162 -0.00166 0.00520 0.00217 13 4XY 0.00174 0.00179 -0.00372 0.00346 0.01569 14 4XZ -0.00748 0.01015 -0.01716 -0.01002 -0.00597 15 4YZ -0.00583 -0.01570 0.01923 -0.01209 -0.00148 16 2 C 1S 0.00214 -0.00077 0.00357 -0.00471 0.03772 17 2S -0.00315 0.00095 -0.01186 0.01834 -0.07335 18 2PX -0.04031 -0.02006 0.03666 -0.04923 -0.11885 19 2PY 0.04967 0.03601 -0.02847 0.04697 0.06335 20 2PZ 0.31389 0.24043 -0.23386 0.32341 0.06549 21 3S -0.02723 0.01082 -0.00040 -0.00083 -0.48949 22 3PX -0.00797 -0.02049 0.00672 -0.07563 -0.26342 23 3PY 0.02844 0.02591 -0.06761 0.06438 0.12228 24 3PZ 0.20419 0.18690 -0.29382 0.51033 0.07428 25 4XX 0.00166 0.00230 0.00331 -0.00357 0.00800 26 4YY 0.00122 -0.00368 -0.00498 -0.00026 -0.00608 27 4ZZ -0.00256 0.00162 0.00166 0.00520 0.00217 28 4XY 0.00173 -0.00175 -0.00365 -0.00350 -0.01556 29 4XZ -0.00752 -0.01002 -0.01700 0.01011 0.00598 30 4YZ 0.00577 -0.01578 -0.01936 -0.01202 -0.00142 31 3 C 1S -0.00873 0.00286 -0.00075 0.00885 0.03804 32 2S 0.01559 -0.00779 -0.00227 0.00154 -0.08252 33 2PX -0.03579 -0.04214 -0.05947 0.01433 0.00191 34 2PY 0.04076 0.03061 0.03661 -0.03896 0.10815 35 2PZ 0.19710 0.31468 0.33851 -0.18934 -0.09021 36 3S 0.07322 -0.01629 0.01118 -0.14338 -0.42946 37 3PX -0.02643 -0.03081 -0.10166 0.09478 -0.02331 38 3PY 0.04314 0.01652 0.04347 -0.02728 0.30482 39 3PZ 0.12287 0.24988 0.41262 -0.30178 -0.13481 40 4XX -0.00327 -0.00286 0.00063 0.00103 -0.01254 41 4YY 0.00150 -0.00003 -0.00080 0.00618 0.01552 42 4ZZ 0.00047 0.00299 0.00009 -0.00044 0.00144 43 4XY -0.00083 0.00211 -0.00257 0.00214 0.00042 44 4XZ 0.01260 0.01181 -0.00911 0.02061 0.00179 45 4YZ 0.00618 0.00330 -0.00832 0.00867 0.00062 46 4 C 1S 0.00869 0.00286 0.00073 0.00883 0.03802 47 2S -0.01550 -0.00778 0.00229 0.00162 -0.08247 48 2PX 0.03527 -0.04181 0.05916 0.01407 0.00274 49 2PY 0.04044 -0.03093 0.03703 0.03901 -0.10815 50 2PZ 0.19722 -0.31468 0.33851 0.18945 0.09011 51 3S -0.07314 -0.01632 -0.01110 -0.14353 -0.42940 52 3PX 0.02606 -0.03066 0.10122 0.09466 -0.02094 53 3PY 0.04315 -0.01673 0.04427 0.02815 -0.30489 54 3PZ 0.12290 -0.24989 0.41262 0.30201 0.13453 55 4XX 0.00333 -0.00283 -0.00061 0.00105 -0.01255 56 4YY -0.00158 -0.00006 0.00077 0.00616 0.01551 57 4ZZ -0.00048 0.00299 -0.00008 -0.00044 0.00144 58 4XY -0.00077 -0.00214 -0.00259 -0.00219 -0.00068 59 4XZ 0.01264 -0.01183 -0.00917 -0.02068 -0.00179 60 4YZ -0.00607 0.00321 0.00825 0.00851 0.00059 61 5 H 1S 0.01244 0.00684 -0.01394 0.00946 0.06042 62 2S 0.01643 0.00878 -0.03549 0.02877 0.72529 63 6 H 1S -0.01214 0.00687 0.01402 0.00936 0.06037 64 2S -0.01605 0.00881 0.03575 0.02820 0.72497 65 7 H 1S -0.00312 -0.00134 0.00354 0.01589 0.04953 66 2S -0.00236 -0.00385 0.00401 0.04927 0.71631 67 8 H 1S 0.00263 -0.00133 -0.00353 0.01592 0.04951 68 2S 0.00180 -0.00384 -0.00399 0.04929 0.71621 69 9 C 1S 0.00535 0.00936 0.01112 -0.04728 0.04707 70 2S -0.01787 -0.02404 -0.01683 0.06338 -0.06248 71 2PX -0.04071 0.00426 0.00455 -0.04750 0.08718 72 2PY 0.03135 0.05075 0.04590 0.00859 -0.06293 73 2PZ -0.08005 0.09108 -0.00252 0.04835 0.00697 74 3S 0.00909 -0.04468 -0.11523 0.73022 -0.68306 75 3PX 0.02772 0.02276 0.06157 -0.13285 0.18138 76 3PY 0.00258 0.02456 0.10251 0.12864 -0.15982 77 3PZ -0.04463 0.04311 0.02973 0.26691 0.03114 78 4XX 0.00420 -0.00561 0.00631 0.00147 0.01209 79 4YY 0.00187 -0.00657 0.00605 0.00336 -0.00045 80 4ZZ -0.00661 0.01357 -0.01030 -0.01553 0.00043 81 4XY -0.00404 -0.00215 -0.00054 0.00327 -0.01105 82 4XZ 0.00965 -0.01106 0.01653 0.00934 0.00328 83 4YZ 0.00245 -0.00372 0.00742 0.01117 0.00124 84 10 H 1S -0.06486 0.09125 -0.06802 -0.06430 -0.01505 85 2S -0.05219 0.14998 -0.13964 -0.66840 0.22878 86 11 H 1S 0.06018 -0.03420 0.04613 0.00955 0.04811 87 2S 0.08757 -0.02736 0.13490 -0.31541 0.68133 88 12 C 1S -0.00535 0.00934 -0.01107 -0.04729 0.04706 89 2S 0.01786 -0.02400 0.01674 0.06340 -0.06244 90 2PX 0.04072 0.00474 -0.00496 -0.04734 0.08671 91 2PY 0.03087 -0.05068 0.04584 -0.00906 0.06356 92 2PZ -0.07994 -0.09106 -0.00251 -0.04849 -0.00689 93 3S -0.00899 -0.04460 0.11482 0.73034 -0.68310 94 3PX -0.02757 0.02300 -0.06241 -0.13172 0.18003 95 3PY 0.00193 -0.02437 0.10207 -0.12965 0.16099 96 3PZ -0.04459 -0.04308 0.02975 -0.26731 -0.03090 97 4XX -0.00412 -0.00564 -0.00630 0.00150 0.01194 98 4YY -0.00194 -0.00655 -0.00606 0.00332 -0.00029 99 4ZZ 0.00660 0.01357 0.01031 -0.01552 0.00043 100 4XY -0.00406 0.00216 -0.00054 -0.00330 0.01117 101 4XZ 0.00966 0.01107 0.01658 -0.00941 -0.00329 102 4YZ -0.00240 -0.00365 -0.00729 0.01110 0.00123 103 13 H 1S 0.06478 0.09124 0.06805 -0.06431 -0.01506 104 2S 0.05208 0.14999 0.13987 -0.66872 0.22871 105 14 H 1S -0.05994 -0.03417 -0.04608 0.00949 0.04809 106 2S -0.08732 -0.02734 -0.13464 -0.31550 0.68111 26 27 28 29 30 V V V V V Eigenvalues -- 0.13983 0.14118 0.15342 0.16857 0.17389 1 1 C 1S -0.01133 0.03131 0.00299 0.04196 0.06276 2 2S 0.00960 -0.01602 -0.01447 -0.06659 -0.08811 3 2PX 0.07059 -0.14596 0.05226 -0.08130 -0.10798 4 2PY 0.07024 -0.05669 0.05425 -0.08987 -0.00176 5 2PZ -0.01533 0.17657 0.01399 -0.05238 0.00687 6 3S 0.22892 -0.76024 0.18387 -0.77060 -1.12506 7 3PX 0.28039 -0.27954 0.07620 -0.18569 -0.44169 8 3PY -0.00564 -0.23912 -0.05583 -0.41485 0.00103 9 3PZ -0.03910 0.35552 0.03169 -0.06419 -0.02321 10 4XX -0.00962 0.00700 -0.00367 0.00406 -0.00164 11 4YY 0.00866 0.00307 0.00828 -0.00752 0.00966 12 4ZZ -0.00181 -0.00064 -0.00121 0.00475 0.00163 13 4XY 0.00092 0.00921 0.00031 -0.00276 -0.00322 14 4XZ 0.00397 0.00587 -0.00076 -0.00224 -0.00160 15 4YZ 0.00309 0.00407 -0.00410 0.00029 0.00222 16 2 C 1S 0.01209 0.03105 -0.00296 0.04184 -0.06282 17 2S -0.00995 -0.01589 0.01442 -0.06640 0.08819 18 2PX -0.07481 -0.14457 -0.05284 -0.08194 0.10820 19 2PY 0.07096 0.05371 0.05390 0.08925 -0.00108 20 2PZ -0.01982 -0.17604 0.01395 0.05248 0.00661 21 3S -0.24737 -0.75381 -0.18474 -0.76904 1.12665 22 3PX -0.28724 -0.27466 -0.07607 -0.18861 0.44212 23 3PY -0.00230 0.23731 -0.05607 0.41318 0.00372 24 3PZ -0.04788 -0.35425 0.03160 0.06439 -0.02390 25 4XX 0.00979 0.00688 0.00367 0.00403 0.00168 26 4YY -0.00856 0.00317 -0.00828 -0.00750 -0.00970 27 4ZZ 0.00179 -0.00069 0.00121 0.00475 -0.00164 28 4XY 0.00085 -0.00919 0.00042 0.00287 -0.00312 29 4XZ 0.00385 -0.00601 -0.00079 0.00224 -0.00160 30 4YZ -0.00296 0.00410 0.00409 0.00031 -0.00222 31 3 C 1S 0.02921 0.01073 0.02665 -0.08539 -0.01649 32 2S -0.02028 0.01480 -0.06138 0.11163 0.00744 33 2PX -0.01134 -0.01631 0.00209 -0.08305 -0.06829 34 2PY 0.18739 0.07147 0.12986 -0.08626 -0.05711 35 2PZ 0.00698 0.12132 -0.01348 -0.06147 0.04738 36 3S -0.75410 -0.25011 -0.35565 1.42960 0.39080 37 3PX -0.07588 0.23605 -0.08096 -0.10784 -0.41700 38 3PY 0.38571 0.13016 0.47022 -0.36582 -0.10985 39 3PZ 0.09125 0.24330 -0.19384 -0.13036 0.10066 40 4XX -0.00847 0.00341 -0.00296 -0.01275 -0.00321 41 4YY 0.00783 0.00801 0.00237 -0.00026 -0.00423 42 4ZZ 0.00395 -0.00204 0.00264 -0.00229 0.00248 43 4XY 0.00112 0.00694 0.00177 0.00715 0.01309 44 4XZ 0.00151 -0.00588 -0.00515 -0.00026 0.00190 45 4YZ -0.01025 -0.00549 0.00719 0.00411 -0.00263 46 4 C 1S -0.02882 0.01153 -0.02667 -0.08540 0.01662 47 2S 0.02054 0.01418 0.06140 0.11165 -0.00758 48 2PX 0.00953 -0.01598 -0.00319 -0.08362 0.06884 49 2PY 0.18545 -0.07649 0.12983 0.08567 -0.05674 50 2PZ 0.00381 -0.12143 -0.01349 0.06150 0.04722 51 3S 0.74592 -0.26992 0.35605 1.43006 -0.39307 52 3PX 0.07880 0.23525 0.07737 -0.11004 0.41776 53 3PY 0.38258 -0.13891 0.47087 0.36540 -0.10710 54 3PZ 0.08508 -0.24542 -0.19401 0.13049 0.10019 55 4XX 0.00856 0.00331 0.00293 -0.01265 0.00304 56 4YY -0.00759 0.00811 -0.00234 -0.00036 0.00441 57 4ZZ -0.00400 -0.00194 -0.00265 -0.00229 -0.00247 58 4XY 0.00110 -0.00701 0.00181 -0.00724 0.01309 59 4XZ 0.00158 0.00589 -0.00510 0.00024 0.00188 60 4YZ 0.01012 -0.00571 -0.00724 0.00412 0.00263 61 5 H 1S -0.02214 0.02907 -0.00459 0.02823 0.01231 62 2S -0.44492 0.86829 -0.18324 0.78311 0.88948 63 6 H 1S 0.02287 0.02857 0.00461 0.02819 -0.01234 64 2S 0.46613 0.85684 0.18422 0.78204 -0.89105 65 7 H 1S 0.04397 0.02519 0.00734 -0.02930 -0.02758 66 2S 0.88787 0.27401 0.73877 -1.00923 -0.36563 67 8 H 1S -0.04325 0.02632 -0.00732 -0.02927 0.02762 68 2S -0.87951 0.29777 -0.73896 -1.00980 0.36724 69 9 C 1S 0.00407 -0.05126 -0.07089 0.04585 -0.08973 70 2S -0.00688 0.03676 0.04435 -0.06465 0.08707 71 2PX -0.09785 -0.13794 -0.04553 -0.12089 -0.08655 72 2PY 0.13457 0.08332 -0.01399 -0.04735 0.00398 73 2PZ -0.14499 0.07287 0.20451 -0.05779 -0.10693 74 3S 0.03367 1.08529 1.45361 -0.66922 1.63331 75 3PX -0.40860 -0.26156 0.00352 -0.31329 -0.32283 76 3PY 0.30729 0.33751 -0.30380 -0.27228 -0.09454 77 3PZ -0.39445 0.14617 0.45006 -0.19367 -0.33476 78 4XX -0.00780 -0.00179 -0.00455 0.01080 0.00213 79 4YY 0.00328 -0.00767 0.00150 -0.00266 -0.01881 80 4ZZ 0.00568 -0.00423 -0.01459 -0.00097 -0.00111 81 4XY 0.00108 -0.00018 0.00029 0.02023 -0.00255 82 4XZ -0.00486 -0.00660 0.00176 0.00263 -0.00148 83 4YZ 0.01035 -0.00076 -0.01041 -0.00168 0.00213 84 10 H 1S 0.03890 0.01497 -0.06630 -0.00501 0.00483 85 2S 0.53252 -0.55605 -1.23992 0.41865 -0.17490 86 11 H 1S -0.05190 -0.02553 0.02090 -0.03198 -0.01933 87 2S -0.86133 -0.78359 -0.08514 -0.09305 -1.02042 88 12 C 1S -0.00543 -0.05117 0.07085 0.04601 0.08968 89 2S 0.00788 0.03655 -0.04431 -0.06479 -0.08700 90 2PX 0.09343 -0.13973 0.04542 -0.12104 0.08682 91 2PY 0.13318 -0.08776 -0.01376 0.04636 0.00470 92 2PZ -0.14674 -0.06943 0.20431 0.05729 -0.10711 93 3S -0.00549 1.08680 -1.45251 -0.67217 -1.63267 94 3PX 0.39987 -0.26912 -0.00154 -0.31466 0.32447 95 3PY 0.30184 -0.34673 -0.30422 0.26918 -0.09196 96 3PZ -0.39787 -0.13660 0.44937 0.19223 -0.33540 97 4XX 0.00773 -0.00199 0.00455 0.01108 -0.00211 98 4YY -0.00346 -0.00758 -0.00151 -0.00290 0.01877 99 4ZZ -0.00580 -0.00409 0.01460 -0.00098 0.00112 100 4XY 0.00121 0.00020 0.00033 -0.02011 -0.00271 101 4XZ -0.00460 0.00672 0.00167 -0.00262 -0.00145 102 4YZ -0.01040 -0.00045 0.01043 -0.00172 -0.00213 103 13 H 1S -0.03850 0.01590 0.06629 -0.00509 -0.00482 104 2S -0.54693 -0.54305 1.23885 0.41772 0.17389 105 14 H 1S 0.05128 -0.02677 -0.02095 -0.03192 0.01939 106 2S 0.84130 -0.80514 0.08463 -0.09051 1.02132 31 32 33 34 35 V V V V V Eigenvalues -- 0.19452 0.21213 0.23452 0.25636 0.26984 1 1 C 1S 0.07853 -0.01666 0.01579 -0.03631 0.00958 2 2S -0.16563 0.01669 -0.01239 0.04264 -0.00385 3 2PX -0.09023 -0.04983 0.13841 0.03955 -0.06878 4 2PY 0.01112 0.00197 0.09133 -0.21812 -0.10765 5 2PZ -0.00671 -0.06373 -0.07773 0.01194 0.01337 6 3S -0.63527 0.22084 -0.37141 0.81223 -0.46564 7 3PX -0.85064 -0.17115 0.61066 0.27866 -0.45077 8 3PY -0.34727 0.09422 0.33913 -0.97355 -0.38537 9 3PZ 0.10460 -0.16488 -0.12175 0.06746 0.10776 10 4XX -0.00007 -0.00984 -0.00723 0.01921 -0.01937 11 4YY 0.01902 0.00163 0.01301 -0.02444 0.01880 12 4ZZ -0.00281 0.00048 -0.00013 0.00061 0.00122 13 4XY -0.00847 0.00550 0.00442 0.00323 -0.00853 14 4XZ -0.00267 -0.00313 -0.00670 -0.00722 0.00236 15 4YZ -0.00405 -0.00086 -0.00068 0.00994 -0.00204 16 2 C 1S -0.07854 -0.01662 -0.01583 0.03630 0.00964 17 2S 0.16568 0.01665 0.01245 -0.04266 -0.00392 18 2PX 0.09012 -0.04967 -0.13917 -0.03756 -0.06973 19 2PY 0.01181 -0.00245 0.09018 -0.21861 0.10673 20 2PZ -0.00695 0.06390 -0.07757 0.01182 -0.01329 21 3S 0.63519 0.22025 0.37187 -0.81166 -0.46688 22 3PX 0.85339 -0.16991 -0.61349 -0.26974 -0.45457 23 3PY -0.34047 -0.09562 0.33394 -0.97639 0.37963 24 3PZ 0.10373 0.16493 -0.12115 0.06742 -0.10749 25 4XX 0.00018 -0.00977 0.00716 -0.01923 -0.01952 26 4YY -0.01913 0.00157 -0.01294 0.02445 0.01895 27 4ZZ 0.00281 0.00048 0.00013 -0.00061 0.00122 28 4XY -0.00829 -0.00561 0.00461 0.00281 0.00817 29 4XZ -0.00271 0.00315 -0.00671 -0.00713 -0.00235 30 4YZ 0.00404 -0.00083 0.00062 -0.00999 -0.00209 31 3 C 1S 0.05460 0.03996 -0.01796 0.05592 0.04082 32 2S -0.11189 -0.07501 0.02337 -0.07095 -0.05403 33 2PX -0.01498 0.00969 -0.06063 0.11644 0.21032 34 2PY 0.09397 0.02435 0.05611 -0.03452 -0.23817 35 2PZ -0.02922 -0.06380 -0.00833 0.07232 0.03538 36 3S -0.30947 -0.80467 0.16072 -1.37855 -0.71825 37 3PX -0.13967 0.12679 -0.58902 0.34579 0.95549 38 3PY 0.81147 0.07375 0.18595 -0.07664 -1.11947 39 3PZ -0.10784 -0.28898 -0.00075 0.22678 0.26685 40 4XX 0.01292 0.00511 -0.00218 0.02543 -0.00068 41 4YY 0.00526 -0.00984 0.00017 -0.02557 0.00509 42 4ZZ -0.00399 0.00047 -0.00041 0.00246 -0.00091 43 4XY 0.00587 0.00509 0.02241 -0.00679 -0.01108 44 4XZ 0.00036 -0.00411 0.00126 0.01336 -0.00024 45 4YZ 0.00378 0.01058 0.00955 -0.00107 -0.00123 46 4 C 1S -0.05456 0.04000 0.01802 -0.05597 0.04074 47 2S 0.11183 -0.07507 -0.02350 0.07099 -0.05393 48 2PX 0.01425 0.00989 0.06014 -0.11647 0.20827 49 2PY 0.09402 -0.02441 0.05642 -0.03594 0.23983 50 2PZ -0.02928 0.06385 -0.00834 0.07224 -0.03519 51 3S 0.30883 -0.80536 -0.16211 1.37931 -0.71580 52 3PX 0.13343 0.12685 0.58767 -0.34621 0.94649 53 3PY 0.81233 -0.07325 0.19000 -0.08152 1.12717 54 3PZ -0.10805 0.28902 -0.00034 0.22687 -0.26638 55 4XX -0.01299 0.00518 0.00186 -0.02533 -0.00088 56 4YY -0.00519 -0.00992 0.00011 0.02546 0.00529 57 4ZZ 0.00399 0.00048 0.00042 -0.00245 -0.00092 58 4XY 0.00580 -0.00497 0.02242 -0.00727 0.01101 59 4XZ 0.00040 0.00402 0.00133 0.01336 0.00028 60 4YZ -0.00379 0.01063 -0.00952 0.00117 -0.00123 61 5 H 1S 0.04154 0.00002 -0.02205 0.04774 -0.05741 62 2S 1.25070 0.01557 -0.73889 0.05662 0.65681 63 6 H 1S -0.04154 0.00000 0.02207 -0.04768 -0.05749 64 2S -1.25065 0.01532 0.73853 -0.05798 0.65674 65 7 H 1S 0.05149 -0.01565 -0.02882 -0.08736 0.00162 66 2S 1.07341 0.43615 0.07523 0.20118 -0.96432 67 8 H 1S -0.05149 -0.01566 0.02878 0.08736 0.00181 68 2S -1.07296 0.43703 -0.07388 -0.19911 -0.96486 69 9 C 1S 0.03951 -0.00837 -0.07147 -0.00012 -0.04600 70 2S -0.09095 0.00508 0.06462 -0.00941 0.03200 71 2PX 0.04482 -0.08235 0.15605 -0.18153 0.16234 72 2PY -0.05661 0.08373 -0.19338 -0.25791 0.03239 73 2PZ 0.00538 -0.28417 -0.14535 -0.06761 -0.03222 74 3S -0.21868 0.15359 1.32518 0.17648 1.07364 75 3PX 0.49853 -0.10036 0.83943 -0.78450 0.99835 76 3PY -0.30828 0.46257 -0.99353 -1.07108 0.38989 77 3PZ -0.10508 -1.15362 -0.55963 -0.24190 -0.24972 78 4XX 0.00683 -0.00882 0.00221 0.01988 -0.02031 79 4YY 0.00508 0.00936 -0.02289 -0.01341 0.00681 80 4ZZ -0.00189 -0.00168 0.00951 -0.00453 0.00585 81 4XY 0.00404 0.00078 0.00252 -0.00206 -0.02556 82 4XZ 0.00177 0.00678 0.01519 -0.00682 0.00571 83 4YZ -0.00081 -0.00764 -0.00702 -0.01202 -0.00210 84 10 H 1S 0.00852 0.01995 0.05340 -0.00890 0.02485 85 2S 0.35224 1.17514 0.40708 0.14502 0.07012 86 11 H 1S 0.04003 -0.01564 0.04846 0.04850 0.09001 87 2S 0.66640 -1.01770 0.47757 -0.12392 0.32056 88 12 C 1S -0.03955 -0.00834 0.07146 0.00017 -0.04596 89 2S 0.09098 0.00510 -0.06460 0.00936 0.03206 90 2PX -0.04449 -0.08154 -0.15456 0.18333 0.16288 91 2PY -0.05713 -0.08408 -0.19469 -0.25650 -0.03151 92 2PZ 0.00554 0.28437 -0.14517 -0.06763 0.03212 93 3S 0.21933 0.15276 -1.32509 -0.17765 1.07210 94 3PX -0.49614 -0.09590 -0.83130 0.79170 1.00232 95 3PY -0.31281 -0.46274 -1.00080 -1.06446 -0.38425 96 3PZ -0.10444 1.15412 -0.55856 -0.24165 0.24924 97 4XX -0.00689 -0.00879 -0.00226 -0.01981 -0.02069 98 4YY -0.00503 0.00932 0.02293 0.01335 0.00720 99 4ZZ 0.00190 -0.00167 -0.00950 0.00453 0.00585 100 4XY 0.00403 -0.00095 0.00228 -0.00240 0.02530 101 4XZ 0.00176 -0.00674 0.01514 -0.00692 -0.00571 102 4YZ 0.00081 -0.00771 0.00714 0.01195 -0.00212 103 13 H 1S -0.00847 0.02006 -0.05342 0.00883 0.02480 104 2S -0.35142 1.17656 -0.40544 -0.14458 0.06975 105 14 H 1S -0.04005 -0.01554 -0.04845 -0.04863 0.08990 106 2S -0.66768 -1.01600 -0.47908 0.12282 0.32079 36 37 38 39 40 V V V V V Eigenvalues -- 0.34214 0.40893 0.48246 0.48783 0.53097 1 1 C 1S -0.05776 0.08867 -0.03998 0.00256 -0.00544 2 2S 0.04641 -0.07351 0.01124 -0.11810 -0.01834 3 2PX -0.11844 0.10864 -0.19801 0.23323 0.00577 4 2PY 0.02213 0.21204 0.23159 -0.25320 0.11752 5 2PZ 0.04696 -0.00814 -0.13462 0.04105 0.40903 6 3S 2.28796 -2.90903 2.43467 -0.08309 0.35282 7 3PX -1.33720 1.25527 -2.64829 -0.22427 -0.40183 8 3PY 0.89916 2.25981 1.67401 0.34481 0.20340 9 3PZ 0.14848 -0.44430 0.01623 -0.01967 -0.33840 10 4XX -0.01249 -0.01343 -0.00183 -0.03262 -0.01277 11 4YY 0.01393 0.00921 0.02367 0.02360 0.00959 12 4ZZ -0.00236 -0.00035 -0.00768 -0.00164 0.00290 13 4XY 0.03744 0.01162 -0.00669 0.03413 -0.00746 14 4XZ -0.00649 0.00286 -0.00324 -0.00234 -0.01891 15 4YZ -0.00162 0.00223 -0.00385 -0.00442 0.00562 16 2 C 1S -0.05774 -0.08867 0.03999 0.00223 0.00543 17 2S 0.04637 0.07347 -0.01230 -0.11800 0.01856 18 2PX -0.11832 -0.11035 0.19812 0.22944 -0.00652 19 2PY -0.02321 0.21121 0.23538 0.25295 0.11771 20 2PZ -0.04685 -0.00801 -0.13518 -0.03999 0.40891 21 3S 2.28770 2.90962 -2.43486 -0.06230 -0.35313 22 3PX -1.33021 -1.27391 2.63231 -0.24418 0.39997 23 3PY -0.91079 2.24938 1.69209 -0.36169 0.20640 24 3PZ -0.14808 -0.44395 0.01577 0.01967 -0.33838 25 4XX -0.01197 0.01326 0.00163 -0.03215 0.01282 26 4YY 0.01342 -0.00904 -0.02356 0.02333 -0.00963 27 4ZZ -0.00237 0.00035 0.00766 -0.00171 -0.00288 28 4XY -0.03768 0.01181 -0.00676 -0.03460 -0.00720 29 4XZ 0.00649 0.00287 -0.00326 0.00241 -0.01889 30 4YZ -0.00155 -0.00222 0.00378 -0.00443 -0.00578 31 3 C 1S 0.05037 0.06188 -0.05354 -0.00601 -0.00711 32 2S -0.04832 -0.02108 -0.06299 -0.09419 0.09936 33 2PX -0.20312 0.18480 0.11328 -0.32626 -0.11585 34 2PY -0.14141 -0.11137 0.01813 -0.05347 0.10681 35 2PZ -0.00298 0.08916 0.00110 -0.05692 0.40628 36 3S -1.76331 -1.99045 3.06042 0.07767 0.20061 37 3PX -1.57268 0.63109 2.58923 0.65069 0.56947 38 3PY -1.06848 -1.82549 1.53804 0.15657 0.04876 39 3PZ 0.03707 0.32667 0.23648 0.06093 -0.17188 40 4XX -0.00163 -0.02121 -0.01948 -0.01327 0.00275 41 4YY 0.00166 0.00561 0.01251 0.00437 0.01649 42 4ZZ 0.00285 0.00507 0.00082 0.00224 0.00784 43 4XY 0.01828 0.02480 -0.02148 -0.04892 0.00410 44 4XZ -0.00642 -0.00123 0.00364 0.00201 0.03295 45 4YZ -0.00035 -0.00768 -0.00131 -0.00876 -0.00314 46 4 C 1S 0.05036 -0.06185 0.05350 -0.00646 0.00709 47 2S -0.04832 0.02106 0.06199 -0.09480 -0.09905 48 2PX -0.20426 -0.18394 -0.11624 -0.32564 0.11462 49 2PY 0.13981 -0.11276 0.01778 0.05068 0.10742 50 2PZ 0.00297 0.08913 0.00145 0.05676 0.40610 51 3S -1.76245 1.98975 -3.05992 0.10366 -0.20078 52 3PX -1.58093 -0.61645 -2.59608 0.67497 -0.56926 53 3PY 1.05576 -1.82988 1.51587 -0.16409 0.04419 54 3PZ -0.03695 0.32651 0.23602 -0.06303 -0.17180 55 4XX -0.00139 0.02086 0.01963 -0.01413 -0.00274 56 4YY 0.00142 -0.00525 -0.01279 0.00513 -0.01646 57 4ZZ 0.00284 -0.00507 -0.00080 0.00226 -0.00782 58 4XY -0.01831 0.02505 -0.02077 0.04893 0.00427 59 4XZ 0.00642 -0.00130 0.00360 -0.00197 0.03289 60 4YZ -0.00031 0.00768 0.00125 -0.00879 0.00340 61 5 H 1S 0.10817 0.02619 -0.03128 0.02515 -0.01768 62 2S 0.22643 -0.95197 0.54052 -0.05178 0.10153 63 6 H 1S 0.10816 -0.02617 0.03159 0.02492 0.01746 64 2S 0.22635 0.95196 -0.54087 -0.04720 -0.10139 65 7 H 1S -0.02203 0.10364 0.05071 0.01910 0.02868 66 2S -0.53531 -0.79227 0.37622 0.01475 0.03262 67 8 H 1S -0.02196 -0.10359 -0.05058 0.01949 -0.02892 68 2S -0.53553 0.79187 -0.37613 0.01794 -0.03235 69 9 C 1S 0.00682 0.05304 -0.02414 0.00149 -0.00962 70 2S -0.01034 0.05313 0.00695 -0.04091 0.05130 71 2PX -0.03578 0.02872 -0.13097 0.07811 0.05437 72 2PY -0.09869 -0.09095 -0.12460 0.30547 -0.20470 73 2PZ 0.05278 -0.01348 -0.11798 0.01930 0.10589 74 3S -0.36894 -1.90605 0.52702 0.15589 -0.23325 75 3PX 0.12305 -1.72416 0.11073 -0.13871 -0.18050 76 3PY -0.34987 -0.00548 -1.44244 -0.29335 -0.04804 77 3PZ 0.27704 0.43487 -0.21235 -0.01101 -0.24960 78 4XX -0.01651 0.02282 -0.00637 0.05030 -0.02798 79 4YY 0.01476 -0.00025 0.02127 -0.05038 -0.03210 80 4ZZ 0.00189 -0.01479 -0.01288 -0.00617 0.04963 81 4XY 0.01600 0.00959 -0.00039 0.00934 0.01488 82 4XZ -0.00376 -0.02511 0.00554 -0.00055 -0.01601 83 4YZ 0.00219 -0.00682 -0.03734 -0.02082 0.01772 84 10 H 1S 0.00038 -0.09963 -0.05151 -0.01312 0.24408 85 2S -0.17970 -0.09658 0.13678 0.00270 0.02242 86 11 H 1S -0.07697 -0.02235 0.02378 0.07444 -0.16697 87 2S 0.30115 -0.14729 0.10172 -0.08505 0.06065 88 12 C 1S 0.00681 -0.05305 0.02415 0.00129 0.00964 89 2S -0.01037 -0.05314 -0.00734 -0.04077 -0.05095 90 2PX -0.03658 -0.02791 0.13269 0.07945 -0.05230 91 2PY 0.09836 -0.09127 -0.12609 -0.30358 -0.20470 92 2PZ -0.05283 -0.01353 -0.11799 -0.01830 0.10614 93 3S -0.36853 1.90657 -0.52582 0.15991 0.23321 94 3PX 0.12054 1.72404 -0.10012 -0.14089 0.18035 95 3PY 0.35085 0.00820 -1.44080 0.30496 -0.04706 96 3PZ -0.27704 0.43551 -0.21244 0.01270 -0.24999 97 4XX -0.01630 -0.02293 0.00680 0.05038 0.02785 98 4YY 0.01453 0.00038 -0.02169 -0.05030 0.03241 99 4ZZ 0.00190 0.01477 0.01281 -0.00630 -0.04970 100 4XY -0.01629 0.00939 -0.00021 -0.00838 0.01479 101 4XZ 0.00373 -0.02519 0.00522 0.00070 -0.01579 102 4YZ 0.00221 0.00661 0.03722 -0.02116 -0.01776 103 13 H 1S 0.00041 0.09958 0.05110 -0.01362 -0.24427 104 2S -0.17994 0.09660 -0.13624 0.00369 -0.02240 105 14 H 1S -0.07701 0.02235 -0.02309 0.07468 0.16675 106 2S 0.30104 0.14726 -0.10257 -0.08416 -0.06060 41 42 43 44 45 V V V V V Eigenvalues -- 0.55216 0.58235 0.58616 0.60163 0.60873 1 1 C 1S 0.00513 0.00065 -0.05818 0.05117 -0.00461 2 2S -0.27964 -0.29934 -0.07194 -0.16346 0.15565 3 2PX 0.15951 0.13478 0.08578 0.08108 -0.08590 4 2PY 0.18930 -0.10571 -0.41759 0.09095 0.04273 5 2PZ -0.00053 -0.03773 -0.01507 -0.28984 -0.30436 6 3S 0.24494 0.02386 0.21871 -0.48115 -0.24297 7 3PX -0.11987 0.03424 -0.78858 0.60013 0.04640 8 3PY -0.20055 0.07566 0.87068 -0.05247 -0.01970 9 3PZ 0.02560 0.02259 -0.00452 0.17223 0.35370 10 4XX 0.02970 -0.04327 -0.04218 0.02276 0.01820 11 4YY -0.06510 -0.02522 -0.07638 0.02363 0.00774 12 4ZZ -0.00682 0.00984 0.04619 -0.03154 -0.00729 13 4XY 0.04643 -0.01908 0.00851 -0.00827 0.03870 14 4XZ -0.00796 0.02864 0.01016 0.00458 0.03026 15 4YZ 0.01103 -0.00182 0.02136 0.00946 -0.01319 16 2 C 1S 0.00512 0.00042 0.05818 -0.05116 -0.00464 17 2S -0.27947 -0.29935 0.07151 0.16426 0.15554 18 2PX 0.16086 0.13413 -0.08227 -0.08224 -0.08514 19 2PY -0.18805 0.10777 -0.41785 0.09037 -0.04333 20 2PZ 0.00095 0.03685 -0.01462 -0.28998 0.30462 21 3S 0.24510 0.02641 -0.21883 0.48099 -0.24267 22 3PX -0.12130 0.03076 0.78164 -0.59980 0.04493 23 3PY 0.20028 -0.07785 0.87666 -0.05752 0.01974 24 3PZ -0.02597 -0.02200 -0.00493 0.17246 -0.35391 25 4XX 0.03036 -0.04369 0.04197 -0.02256 0.01871 26 4YY -0.06572 -0.02517 0.07649 -0.02364 0.00719 27 4ZZ -0.00684 0.01002 -0.04617 0.03150 -0.00727 28 4XY -0.04554 0.01889 0.00825 -0.00830 -0.03861 29 4XZ 0.00783 -0.02858 0.01019 0.00470 -0.03020 30 4YZ 0.01111 -0.00204 -0.02131 -0.00944 -0.01339 31 3 C 1S -0.00571 -0.03804 0.01051 0.04849 0.02186 32 2S -0.19190 -0.13194 0.25492 0.07472 0.06839 33 2PX 0.04106 -0.20592 0.37634 -0.16449 -0.03567 34 2PY -0.13626 0.08674 0.04463 -0.10142 -0.09201 35 2PZ 0.01352 0.31801 0.11936 -0.12136 0.55013 36 3S 0.06993 0.18313 0.66893 -0.59672 0.02310 37 3PX -0.05353 0.57111 -0.24629 -0.10693 -0.05501 38 3PY 0.03995 0.07023 0.36118 -0.32557 0.32778 39 3PZ 0.00276 -0.19042 -0.14574 0.20674 -0.61894 40 4XX -0.08645 -0.05106 0.05691 0.06739 0.03109 41 4YY 0.03662 -0.04903 0.05126 0.04581 0.05667 42 4ZZ 0.00340 0.03544 -0.02921 -0.03199 -0.03653 43 4XY 0.01976 0.00292 -0.01468 -0.01331 -0.00812 44 4XZ -0.02002 -0.00207 0.00996 0.01508 0.02151 45 4YZ -0.00107 0.02293 -0.01013 -0.03371 0.01937 46 4 C 1S -0.00575 -0.03809 -0.01059 -0.04843 0.02189 47 2S -0.19218 -0.13126 -0.25504 -0.07413 0.06866 48 2PX 0.03993 -0.20415 -0.37721 0.16545 -0.03623 49 2PY 0.13662 -0.08866 0.04130 -0.10009 0.09173 50 2PZ -0.01311 -0.31870 0.11830 -0.12117 -0.55020 51 3S 0.06963 0.18694 -0.66855 0.59591 0.02344 52 3PX -0.05321 0.57216 0.24466 0.10869 -0.05246 53 3PY -0.04038 -0.06773 0.36301 -0.32450 -0.32841 54 3PZ -0.00306 0.19118 -0.14484 0.20671 0.61894 55 4XX -0.08626 -0.05094 -0.05677 -0.06708 0.03104 56 4YY 0.03625 -0.04894 -0.05158 -0.04588 0.05684 57 4ZZ 0.00344 0.03540 0.02928 0.03193 -0.03656 58 4XY -0.02093 -0.00291 -0.01473 -0.01349 0.00786 59 4XZ 0.02008 0.00183 0.00984 0.01480 -0.02167 60 4YZ -0.00091 0.02296 0.01029 0.03378 0.01916 61 5 H 1S 0.19817 -0.15981 -0.25117 0.13043 0.13605 62 2S -0.19413 -0.01179 0.15496 -0.30520 -0.01723 63 6 H 1S 0.19825 -0.16059 0.25073 -0.13008 0.13592 64 2S -0.19396 -0.01074 -0.15484 0.30535 -0.01699 65 7 H 1S 0.17894 -0.25489 0.17730 0.15018 0.22104 66 2S -0.20118 0.09412 0.14860 -0.20276 0.09750 67 8 H 1S 0.17871 -0.25453 -0.17795 -0.14973 0.22123 68 2S -0.20110 0.09483 -0.14831 0.20257 0.09756 69 9 C 1S 0.00762 0.01441 0.01244 0.00053 -0.00360 70 2S -0.16969 -0.08446 -0.14916 -0.04739 0.06744 71 2PX -0.39898 -0.16058 -0.20374 -0.37427 0.20333 72 2PY -0.00085 -0.38610 -0.00984 -0.29077 0.10747 73 2PZ 0.08114 -0.10922 0.12434 0.25661 -0.09015 74 3S 0.11645 0.53570 0.52315 -0.35582 -0.25281 75 3PX 0.44924 0.12539 0.46936 0.40479 -0.31180 76 3PY -0.00881 0.61888 -0.07871 0.54918 -0.15711 77 3PZ -0.02166 0.29941 -0.23864 -0.34630 0.01001 78 4XX 0.01126 0.01348 0.00324 -0.02190 0.00337 79 4YY -0.03101 0.04421 0.00671 -0.04376 -0.00946 80 4ZZ -0.00554 -0.03533 -0.00734 0.04758 0.00031 81 4XY -0.05782 0.00812 0.01924 -0.00156 -0.02780 82 4XZ 0.02764 -0.01313 -0.00189 -0.00304 -0.01226 83 4YZ -0.01209 0.03535 -0.00138 0.01370 -0.00203 84 10 H 1S -0.01156 -0.14625 0.03558 0.18174 0.02134 85 2S -0.01475 -0.10482 0.11486 -0.01250 -0.02231 86 11 H 1S 0.26414 -0.01778 0.01155 -0.12062 0.05766 87 2S -0.08980 0.00761 0.06661 -0.04082 -0.06667 88 12 C 1S 0.00761 0.01439 -0.01241 -0.00054 -0.00360 89 2S -0.16942 -0.08471 0.14919 0.04783 0.06738 90 2PX -0.39845 -0.16387 0.20366 0.37701 0.20401 91 2PY -0.00253 0.38481 -0.00729 -0.28812 -0.10556 92 2PZ -0.08093 0.10938 0.12476 0.25677 0.09022 93 3S 0.11592 0.53772 -0.52224 0.35473 -0.25286 94 3PX 0.44821 0.13152 -0.46862 -0.40952 -0.31312 95 3PY 0.01239 -0.61654 -0.08382 0.54671 0.15412 96 3PZ 0.02115 -0.29902 -0.23950 -0.34612 -0.01006 97 4XX 0.01055 0.01360 -0.00348 0.02192 0.00296 98 4YY -0.03015 0.04410 -0.00631 0.04373 -0.00911 99 4ZZ -0.00565 -0.03535 0.00727 -0.04754 0.00034 100 4XY 0.05825 -0.00849 0.01922 -0.00179 0.02791 101 4XZ -0.02755 0.01286 -0.00184 -0.00286 0.01232 102 4YZ -0.01234 0.03545 0.00147 -0.01373 -0.00190 103 13 H 1S -0.01213 -0.14637 -0.03590 -0.18135 0.02145 104 2S -0.01476 -0.10407 -0.11509 0.01252 -0.02238 105 14 H 1S 0.26444 -0.01766 -0.01175 0.12054 0.05749 106 2S -0.09013 0.00778 -0.06649 0.04100 -0.06680 46 47 48 49 50 V V V V V Eigenvalues -- 0.63740 0.64305 0.64837 0.66199 0.72452 1 1 C 1S -0.05309 0.03304 -0.00298 -0.00577 -0.01203 2 2S -0.43976 -0.02416 -0.10687 -0.03409 0.15298 3 2PX -0.23193 0.03993 -0.07269 0.10940 -0.22283 4 2PY 0.36628 0.17352 -0.08159 0.04970 0.07898 5 2PZ 0.00863 0.19115 -0.43910 0.49186 0.00250 6 3S 0.77369 0.14149 0.55491 0.16869 -0.62857 7 3PX 0.20587 0.08378 -0.04270 -0.35656 0.30219 8 3PY -0.20887 -0.19009 0.18250 -0.03479 0.68155 9 3PZ -0.02528 -0.19397 0.60638 -0.63427 -0.27407 10 4XX -0.12231 0.03456 -0.00113 -0.00253 -0.02306 11 4YY -0.09535 0.00831 -0.01199 -0.01159 0.00131 12 4ZZ 0.05675 -0.01487 0.00354 0.01092 0.01125 13 4XY 0.01851 0.00840 -0.02243 -0.00418 0.02671 14 4XZ 0.01524 -0.03830 0.01451 -0.00119 0.01993 15 4YZ 0.02547 -0.02393 0.00490 -0.03478 0.01667 16 2 C 1S -0.05293 -0.03335 -0.00288 0.00573 0.01202 17 2S -0.43983 0.02166 -0.10672 0.03400 -0.15301 18 2PX -0.22871 -0.04258 -0.07300 -0.10947 0.22188 19 2PY -0.36906 0.17156 0.08055 0.04841 0.08103 20 2PZ -0.00993 0.19259 0.43910 0.49123 0.00569 21 3S 0.77453 -0.13542 0.55414 -0.16894 0.62741 22 3PX 0.20428 -0.08175 -0.04037 0.35641 -0.30712 23 3PY 0.21146 -0.19031 -0.18178 -0.03128 0.67866 24 3PZ 0.02645 -0.19592 -0.60650 -0.63336 -0.28140 25 4XX -0.12188 -0.03536 -0.00133 0.00250 0.02273 26 4YY -0.09559 -0.00870 -0.01164 0.01150 -0.00100 27 4ZZ 0.05671 0.01522 0.00350 -0.01086 -0.01127 28 4XY -0.01880 0.00824 0.02249 -0.00422 0.02675 29 4XZ -0.01517 -0.03862 -0.01441 -0.00150 0.02009 30 4YZ 0.02514 0.02376 0.00472 0.03478 -0.01648 31 3 C 1S 0.04220 0.02094 -0.00727 0.00698 -0.02025 32 2S -0.35266 -0.24018 -0.05016 0.04357 -0.03435 33 2PX -0.16127 0.07955 -0.02222 0.07557 0.26631 34 2PY -0.20566 -0.21093 0.18078 -0.06190 0.07545 35 2PZ -0.01466 0.12594 -0.01753 -0.50442 -0.28975 36 3S 0.43200 0.66093 -0.30579 0.30251 -0.36448 37 3PX -0.19277 -0.21194 -0.11149 -0.11806 0.30078 38 3PY 0.08783 0.57017 -0.75376 0.24221 -0.51758 39 3PZ 0.01757 -0.21493 -0.05498 0.72041 0.88184 40 4XX 0.05376 0.00604 -0.01780 0.01871 -0.05250 41 4YY -0.01902 0.02680 -0.04206 0.01336 -0.04269 42 4ZZ -0.02730 -0.03044 0.02078 -0.00900 0.04511 43 4XY 0.02334 -0.04346 0.00923 0.00108 -0.01773 44 4XZ 0.00999 0.00799 -0.00490 0.02015 0.01094 45 4YZ -0.00514 0.02724 0.03128 -0.00595 -0.03435 46 4 C 1S 0.04229 -0.02077 -0.00720 -0.00695 0.02026 47 2S -0.35399 0.23801 -0.05131 -0.04380 0.03477 48 2PX -0.16240 -0.07866 -0.02026 -0.07513 -0.26730 49 2PY 0.20546 -0.21130 -0.18022 -0.06233 0.07383 50 2PZ 0.01429 0.12609 0.01677 -0.50467 -0.28715 51 3S 0.43586 -0.65948 -0.30412 -0.30193 0.36350 52 3PX -0.19318 0.20545 -0.11946 0.11633 -0.29529 53 3PY -0.09244 0.57430 0.75165 0.24284 -0.52170 54 3PZ -0.01662 -0.21485 0.05627 0.72056 0.87568 55 4XX 0.05410 -0.00520 -0.01774 -0.01868 0.05274 56 4YY -0.01923 -0.02775 -0.04214 -0.01337 0.04258 57 4ZZ -0.02746 0.03039 0.02069 0.00899 -0.04512 58 4XY -0.02244 -0.04340 -0.00888 0.00105 -0.01767 59 4XZ -0.00998 0.00817 0.00466 0.02006 0.01062 60 4YZ -0.00503 -0.02709 0.03143 0.00607 0.03447 61 5 H 1S -0.34961 0.12892 -0.15158 -0.04617 -0.01505 62 2S -0.05100 -0.21831 0.00022 0.08374 -0.20691 63 6 H 1S -0.34894 -0.13154 -0.15113 0.04596 0.01546 64 2S -0.05203 0.21841 -0.00071 -0.08347 0.20667 65 7 H 1S 0.02287 0.01068 -0.16211 0.07677 -0.17666 66 2S -0.01972 0.04781 -0.26046 0.04403 -0.22420 67 8 H 1S 0.02284 -0.01148 -0.16229 -0.07675 0.17697 68 2S -0.01938 -0.04866 -0.26070 -0.04397 0.22473 69 9 C 1S -0.00933 0.03206 -0.00444 -0.01177 0.02640 70 2S 0.06816 -0.34575 -0.03251 0.07836 -0.10884 71 2PX 0.15752 -0.43005 -0.20825 -0.10626 0.19121 72 2PY 0.17573 0.45839 0.11401 -0.24084 0.24627 73 2PZ -0.03567 0.09265 0.42491 -0.02103 0.36233 74 3S -0.25628 1.25723 -0.22260 -0.17488 0.18486 75 3PX -0.34257 1.32573 0.51855 0.27309 -1.00299 76 3PY -0.28896 -1.16946 -0.28933 0.41282 -0.96090 77 3PZ 0.22761 -0.36729 -1.00205 -0.01228 -0.89240 78 4XX -0.00309 -0.00850 -0.02270 0.01523 -0.03978 79 4YY 0.00782 0.05184 -0.03980 -0.00866 0.00861 80 4ZZ -0.00056 -0.03584 0.04804 -0.00605 0.04691 81 4XY -0.00469 0.00456 0.04256 -0.01048 0.02134 82 4XZ 0.00261 0.02233 0.01237 0.00657 -0.04525 83 4YZ -0.00470 0.00592 -0.03989 -0.02671 0.04408 84 10 H 1S -0.07558 0.05716 0.14282 -0.11164 0.29952 85 2S -0.09844 0.29165 0.32073 0.00887 0.14026 86 11 H 1S -0.07777 0.17055 -0.00854 0.06497 -0.12002 87 2S -0.00952 0.44411 0.15984 -0.06213 -0.07361 88 12 C 1S -0.00918 -0.03213 -0.00426 0.01177 -0.02633 89 2S 0.06647 0.34597 -0.03397 -0.07833 0.10884 90 2PX 0.15673 0.42636 -0.20837 0.10856 -0.19330 91 2PY -0.17679 0.46036 -0.11814 -0.23986 0.24545 92 2PZ 0.03533 0.09147 -0.42561 -0.02055 0.36379 93 3S -0.24977 -1.25973 -0.21759 0.17552 -0.18231 94 3PX -0.33803 -1.31618 0.52003 -0.27722 1.01108 95 3PY 0.29205 -1.17712 0.29822 0.41028 -0.95448 96 3PZ -0.22620 -0.36544 1.00373 -0.01387 -0.89621 97 4XX -0.00316 0.00830 -0.02212 -0.01504 0.03960 98 4YY 0.00817 -0.05190 -0.04014 0.00857 -0.00817 99 4ZZ -0.00080 0.03607 0.04787 0.00597 -0.04704 100 4XY 0.00459 0.00495 -0.04242 -0.01068 0.02185 101 4XZ -0.00270 0.02232 -0.01214 0.00634 -0.04475 102 4YZ -0.00472 -0.00591 -0.03996 0.02681 -0.04430 103 13 H 1S -0.07562 -0.05701 0.14331 0.11117 -0.29917 104 2S -0.09704 -0.29106 0.32141 -0.00940 -0.14200 105 14 H 1S -0.07674 -0.17122 -0.00790 -0.06499 0.11984 106 2S -0.00741 -0.44355 0.16176 0.06186 0.07380 51 52 53 54 55 V V V V V Eigenvalues -- 0.73459 0.76571 0.83397 0.85025 0.85171 1 1 C 1S -0.00202 -0.02378 -0.02196 -0.00868 0.00218 2 2S 0.00603 0.17881 -0.11639 0.04510 0.13789 3 2PX 0.00050 -0.17718 0.47284 0.02685 -0.11538 4 2PY -0.03937 0.18860 0.21049 0.28241 -0.01254 5 2PZ -0.52681 0.04423 -0.07301 -0.06365 0.01506 6 3S -0.38274 -0.58555 1.95905 0.46883 -0.88026 7 3PX 0.11684 0.16296 -2.04776 -0.68835 0.65972 8 3PY 0.06495 -0.49382 -1.23832 -1.29376 0.03278 9 3PZ 1.26978 -0.08803 0.29004 0.32894 -0.09042 10 4XX -0.00312 -0.01028 -0.02150 0.01195 -0.03402 11 4YY -0.00172 -0.02406 0.04526 0.02145 0.03319 12 4ZZ -0.00019 0.02389 0.00075 -0.00694 0.00162 13 4XY 0.02583 0.04249 -0.04938 0.04955 0.03196 14 4XZ -0.00064 -0.00944 0.01979 0.01831 0.00260 15 4YZ 0.00464 0.00269 0.02527 -0.01798 -0.00366 16 2 C 1S -0.00212 -0.02377 0.02198 0.00873 0.00217 17 2S 0.00680 0.17879 0.11611 -0.04657 0.13823 18 2PX -0.00060 -0.17590 -0.47469 -0.02960 -0.11532 19 2PY 0.03863 -0.18980 0.20686 0.28289 0.01191 20 2PZ 0.52702 -0.04413 -0.07226 -0.06354 -0.01504 21 3S -0.38430 -0.58715 -1.95804 -0.46449 -0.88235 22 3PX 0.11644 0.16093 2.05787 0.70004 0.66078 23 3PY -0.06663 0.49409 -1.22225 -1.29045 -0.02884 24 3PZ -1.26875 0.08823 0.28773 0.32862 0.09052 25 4XX -0.00292 -0.00971 0.02225 -0.01261 -0.03363 26 4YY -0.00202 -0.02468 -0.04598 -0.02084 0.03275 27 4ZZ -0.00013 0.02389 -0.00079 0.00686 0.00167 28 4XY -0.02599 -0.04234 -0.04879 0.04957 -0.03249 29 4XZ 0.00044 0.00943 0.01997 0.01820 -0.00255 30 4YZ 0.00477 0.00280 -0.02508 0.01813 -0.00366 31 3 C 1S -0.00271 0.02422 0.01319 -0.03684 -0.01783 32 2S 0.01847 0.43817 0.23195 0.01017 0.16976 33 2PX -0.02475 -0.54727 -0.22055 0.34603 -0.08202 34 2PY -0.16534 0.17278 -0.12441 -0.31936 -0.45180 35 2PZ -0.39711 -0.10262 -0.03249 0.17356 -0.01498 36 3S 0.07587 -1.04501 0.13599 0.86815 0.13376 37 3PX 0.19533 1.38688 0.94463 -1.41385 0.46161 38 3PY 0.60440 -0.49128 1.15639 1.11934 1.69341 39 3PZ 1.04388 0.18333 0.23999 -0.49795 -0.20890 40 4XX -0.00087 0.04227 0.00288 0.05005 0.03518 41 4YY 0.01742 0.07265 0.10153 -0.09955 -0.02075 42 4ZZ -0.00132 -0.01888 -0.03108 0.03261 0.02190 43 4XY 0.00009 0.04915 0.06530 -0.01517 0.02744 44 4XZ 0.01516 -0.01163 -0.00169 -0.02874 0.02356 45 4YZ -0.00238 -0.00924 -0.01322 0.01179 -0.01230 46 4 C 1S -0.00284 0.02424 -0.01319 0.03679 -0.01775 47 2S 0.01861 0.43840 -0.23215 -0.01041 0.16898 48 2PX -0.02444 -0.54604 0.22177 -0.34280 -0.08596 49 2PY 0.16472 -0.17741 -0.12272 -0.32183 0.44999 50 2PZ 0.39854 0.10286 -0.03227 0.17346 0.01525 51 3S 0.07444 -1.04726 -0.13593 -0.86771 0.13388 52 3PX 0.20202 1.38329 -0.95469 1.40194 0.47641 53 3PY -0.60090 0.50410 1.14946 1.13000 -1.68617 54 3PZ -1.04876 -0.18400 0.23887 -0.49783 0.20838 55 4XX -0.00114 0.04291 -0.00383 -0.04987 0.03538 56 4YY 0.01725 0.07198 -0.10062 0.09931 -0.02095 57 4ZZ -0.00108 -0.01883 0.03109 -0.03258 0.02181 58 4XY -0.00022 -0.04943 0.06621 -0.01646 -0.02693 59 4XZ -0.01517 0.01163 -0.00180 -0.02851 -0.02353 60 4YZ -0.00274 -0.00920 0.01322 -0.01190 -0.01252 61 5 H 1S 0.05210 -0.07135 -0.27875 0.02957 0.06407 62 2S 0.01323 0.03203 1.38682 0.54253 -0.27127 63 6 H 1S 0.05207 -0.07136 0.27897 -0.02923 0.06381 64 2S 0.01302 0.03116 -1.38722 -0.54483 -0.27129 65 7 H 1S 0.03490 0.23601 0.16902 -0.43627 -0.21837 66 2S 0.23085 -0.24487 0.37009 0.93885 1.22810 67 8 H 1S 0.03391 0.23606 -0.16903 0.43582 -0.21732 68 2S 0.22996 -0.24551 -0.37064 -0.93836 1.22497 69 9 C 1S 0.00689 0.02799 -0.00115 0.01158 0.00839 70 2S -0.03092 -0.00334 -0.02929 -0.08080 -0.00355 71 2PX 0.03221 -0.10660 0.25686 0.02316 0.24181 72 2PY -0.13530 -0.25046 0.20324 -0.34098 -0.25855 73 2PZ -0.30682 0.00063 0.35192 0.25626 0.51136 74 3S 0.48230 0.79145 0.64004 0.62044 -0.04006 75 3PX -0.18613 0.79933 -0.72843 0.72297 -0.78045 76 3PY 0.36911 0.51384 -1.31606 1.47381 0.78943 77 3PZ 0.96348 -0.41240 -0.84052 -0.36247 -1.27191 78 4XX 0.01532 0.03701 0.00031 0.08744 0.02844 79 4YY 0.03034 -0.00095 0.04783 -0.01938 0.03171 80 4ZZ -0.03135 0.00826 -0.04022 -0.05427 -0.05325 81 4XY -0.02089 0.04608 -0.01805 -0.01691 -0.04571 82 4XZ -0.01278 -0.02097 0.02282 0.02649 0.03432 83 4YZ 0.02531 -0.01808 -0.02589 -0.01013 0.00181 84 10 H 1S -0.04190 0.26553 -0.19059 -0.14167 -0.28566 85 2S -0.39367 0.17479 0.61008 0.46956 0.93840 86 11 H 1S -0.04120 0.21515 0.16777 0.25399 0.28602 87 2S -0.05061 0.17602 -0.43731 -0.61405 -1.16690 88 12 C 1S 0.00704 0.02800 0.00113 -0.01159 0.00839 89 2S -0.03160 -0.00336 0.02919 0.08024 -0.00331 90 2PX 0.03254 -0.10848 -0.25883 -0.02103 0.23966 91 2PY 0.13412 0.24941 0.20087 -0.34203 0.26033 92 2PZ 0.30436 -0.00056 0.35233 0.25810 -0.50999 93 3S 0.48430 0.79031 -0.63993 -0.62119 -0.04241 94 3PX -0.18978 0.80203 0.73995 -0.73420 -0.77523 95 3PY -0.36468 -0.50739 -1.30930 1.47066 -0.79555 96 3PZ -0.95753 0.41262 -0.84186 -0.36706 1.26925 97 4XX 0.01482 0.03750 -0.00013 -0.08748 0.02766 98 4YY 0.03067 -0.00164 -0.04809 0.01896 0.03230 99 4ZZ -0.03108 0.00842 0.04027 0.05457 -0.05310 100 4XY 0.02060 -0.04576 -0.01762 -0.01793 0.04561 101 4XZ 0.01285 0.02122 0.02259 0.02646 -0.03419 102 4YZ 0.02572 -0.01786 0.02603 0.01025 0.00164 103 13 H 1S -0.04041 0.26623 0.19066 0.14336 -0.28496 104 2S -0.39209 0.17396 -0.61088 -0.47394 0.93634 105 14 H 1S -0.04173 0.21461 -0.16796 -0.25472 0.28539 106 2S -0.05205 0.17642 0.43812 0.61685 -1.16517 56 57 58 59 60 V V V V V Eigenvalues -- 0.86529 0.87669 0.90952 0.91249 0.94336 1 1 C 1S 0.02528 -0.02269 0.00863 0.00681 -0.00411 2 2S -0.28119 0.36419 -0.06201 -0.03458 -0.50493 3 2PX -0.36732 0.48469 0.27304 -0.15935 -0.23854 4 2PY -0.38261 0.26185 -0.11052 -0.02962 -0.20591 5 2PZ 0.11913 -0.10775 -0.01177 0.00250 0.01928 6 3S 0.11246 -0.52510 0.72973 -0.51125 1.30582 7 3PX 1.11246 -1.36939 -1.38636 0.38047 0.23381 8 3PY 1.86586 -0.57402 0.51262 -0.31878 0.40742 9 3PZ -0.38878 0.35591 -0.01576 0.07821 -0.00543 10 4XX 0.04491 -0.00411 0.05905 0.02841 0.01303 11 4YY -0.05418 0.01322 -0.01288 -0.02298 -0.06425 12 4ZZ -0.03735 0.04178 -0.01827 -0.02427 -0.02300 13 4XY 0.01557 -0.09687 -0.00665 0.06399 0.02820 14 4XZ -0.00538 0.02076 -0.01874 -0.00662 -0.01354 15 4YZ 0.01258 0.00455 0.01006 -0.00899 0.00276 16 2 C 1S -0.02527 -0.02268 -0.00858 0.00690 -0.00418 17 2S 0.28083 0.36416 0.06244 -0.03508 -0.50617 18 2PX 0.37021 0.48703 -0.27314 -0.15712 -0.24127 19 2PY -0.37951 -0.25741 -0.11284 0.02990 0.20278 20 2PZ 0.11871 0.10710 -0.01162 -0.00247 -0.01904 21 3S -0.11067 -0.52560 -0.73609 -0.50526 1.30876 22 3PX -1.12765 -1.37401 1.38450 0.36496 0.24389 23 3PY 1.85650 0.56022 0.52759 0.31311 -0.39680 24 3PZ -0.38783 -0.35429 -0.01693 -0.07745 0.00432 25 4XX -0.04506 -0.00549 -0.05872 0.02985 0.01303 26 4YY 0.05434 0.01453 0.01262 -0.02402 -0.06457 27 4ZZ 0.03733 0.04182 0.01811 -0.02443 -0.02295 28 4XY 0.01462 0.09682 -0.00781 -0.06337 -0.02754 29 4XZ -0.00522 -0.02069 -0.01859 0.00684 0.01344 30 4YZ -0.01264 0.00437 -0.01028 -0.00878 0.00293 31 3 C 1S -0.00451 0.01852 0.00229 0.01513 -0.00640 32 2S 0.39691 -0.09385 0.26705 -0.15103 -0.41873 33 2PX -0.27485 0.02712 -0.11812 -0.09998 0.09595 34 2PY -0.18277 0.31207 -0.56566 0.19644 0.37151 35 2PZ -0.00865 -0.04857 -0.04617 -0.03122 -0.06563 36 3S -1.18496 -0.26498 0.02898 0.56239 0.81243 37 3PX 1.23600 -0.14362 0.83370 0.82783 -0.40845 38 3PY 0.17652 -1.17700 1.61805 -0.33660 -0.58176 39 3PZ 0.26958 0.21382 0.08945 0.20268 0.09239 40 4XX 0.06528 -0.03242 0.06775 -0.00483 -0.08906 41 4YY -0.03175 0.01567 -0.04064 0.02201 0.03037 42 4ZZ 0.01969 -0.01327 0.03968 -0.02702 -0.01678 43 4XY 0.00200 -0.02606 0.05216 0.01160 -0.00592 44 4XZ 0.00532 0.02784 0.03201 0.04356 0.00135 45 4YZ 0.00952 -0.02621 -0.00730 -0.03311 -0.02196 46 4 C 1S 0.00453 0.01861 -0.00213 0.01519 -0.00642 47 2S -0.39723 -0.09420 -0.26790 -0.14874 -0.41666 48 2PX 0.27645 0.02901 0.12153 -0.10009 0.09957 49 2PY -0.18103 -0.31246 -0.56641 -0.19278 -0.37073 50 2PZ -0.00853 0.04898 -0.04607 0.03185 0.06552 51 3S 1.18510 -0.26512 -0.02517 0.56311 0.80217 52 3PX -1.23822 -0.15002 -0.83830 0.83644 -0.41778 53 3PY 0.16864 1.17759 1.61478 0.33034 0.57939 54 3PZ 0.26909 -0.21483 0.08795 -0.20450 -0.09176 55 4XX -0.06534 -0.03289 -0.06843 -0.00408 -0.08929 56 4YY 0.03176 0.01624 0.04157 0.02159 0.03069 57 4ZZ -0.01970 -0.01336 -0.03993 -0.02674 -0.01670 58 4XY 0.00108 0.02557 0.05103 -0.01234 0.00487 59 4XZ 0.00542 -0.02774 0.03162 -0.04361 -0.00115 60 4YZ -0.00948 -0.02645 0.00728 -0.03351 -0.02197 61 5 H 1S 0.30624 -0.35662 -0.02975 0.24510 0.23710 62 2S -1.44890 1.44607 0.39999 -0.34421 -0.75049 63 6 H 1S -0.30607 -0.35673 0.03160 0.24487 0.23671 64 2S 1.44827 1.44550 -0.40154 -0.34135 -0.75157 65 7 H 1S -0.06155 0.23527 -0.26306 0.24227 0.25297 66 2S 0.51750 -0.87639 1.32297 -0.53812 -0.84439 67 8 H 1S 0.06167 0.23625 0.26521 0.24048 0.25290 68 2S -0.51896 -0.87836 -1.32766 -0.52770 -0.84358 69 9 C 1S -0.01149 -0.00117 0.01109 -0.02301 -0.00155 70 2S 0.04479 -0.08232 -0.26501 0.60107 -0.32541 71 2PX 0.17003 0.16219 0.06964 -0.20282 0.38818 72 2PY 0.06298 -0.07134 0.10438 0.07080 -0.18364 73 2PZ 0.27224 0.17412 -0.33946 0.21806 0.06764 74 3S -0.31158 0.44654 0.88699 -0.68733 0.68461 75 3PX -0.65476 -0.18204 -0.33866 0.54719 -0.63861 76 3PY -0.89789 0.11814 -0.60093 0.10476 0.18495 77 3PZ -0.51321 -0.21979 0.43640 -0.34191 -0.10239 78 4XX -0.00923 0.07114 -0.02652 0.04621 0.00429 79 4YY 0.04079 -0.01171 -0.04347 0.10147 -0.04491 80 4ZZ -0.03906 -0.06312 0.05381 -0.06227 -0.02048 81 4XY -0.03828 -0.03759 -0.01114 0.06169 -0.05683 82 4XZ 0.03797 0.01846 -0.06355 0.00440 0.01970 83 4YZ -0.03408 0.01315 0.03720 0.06032 -0.00107 84 10 H 1S -0.22617 -0.26113 0.35359 -0.53415 0.03601 85 2S 0.53777 0.33095 -0.89470 0.89910 -0.13377 86 11 H 1S 0.16143 0.15008 -0.17373 -0.30318 0.29308 87 2S -0.34422 -0.52674 0.16773 0.60878 -0.90720 88 12 C 1S 0.01146 -0.00118 -0.01128 -0.02296 -0.00165 89 2S -0.04476 -0.08219 0.27053 0.59889 -0.32329 90 2PX -0.17112 0.16143 -0.07236 -0.20153 0.38607 91 2PY 0.06111 0.07209 0.10325 -0.07361 0.18625 92 2PZ 0.27298 -0.17292 -0.34142 -0.21500 -0.06781 93 3S 0.31132 0.44545 -0.89292 -0.68059 0.68048 94 3PX 0.66360 -0.18212 0.34892 0.54335 -0.63679 95 3PY -0.89108 -0.11687 -0.59954 -0.09229 -0.18976 96 3PZ -0.51519 0.21799 0.44015 0.33832 0.10248 97 4XX 0.00965 0.07046 0.02711 0.04672 0.00360 98 4YY -0.04134 -0.01120 0.04425 0.10017 -0.04400 99 4ZZ 0.03916 -0.06297 -0.05436 -0.06169 -0.02053 100 4XY -0.03793 0.03830 -0.01185 -0.06217 0.05715 101 4XZ 0.03767 -0.01842 -0.06317 -0.00426 -0.01950 102 4YZ 0.03434 0.01309 -0.03713 0.06069 -0.00111 103 13 H 1S 0.22645 -0.26053 -0.35813 -0.53093 0.03473 104 2S -0.53909 0.32912 0.90292 0.89094 -0.13152 105 14 H 1S -0.16177 0.14939 0.17074 -0.30514 0.29137 106 2S 0.34617 -0.52485 -0.16169 0.61114 -0.90446 61 62 63 64 65 V V V V V Eigenvalues -- 0.95277 0.96500 1.06336 1.06655 1.08619 1 1 C 1S -0.01104 0.02342 -0.00551 -0.02540 0.00248 2 2S -0.24393 0.61879 -0.30705 -0.81669 -0.21029 3 2PX -0.14990 0.33189 0.24263 0.13078 0.26304 4 2PY 0.21688 -0.37236 0.05139 -0.22548 0.13780 5 2PZ -0.00663 0.02938 -0.00921 -0.00645 -0.01625 6 3S 0.70791 -1.85061 -0.06674 3.73891 -1.21756 7 3PX 1.16686 -1.80056 -1.77211 -0.89027 -0.28351 8 3PY -1.78633 2.65808 1.79803 1.52617 -0.89802 9 3PZ 0.16558 -0.27062 -0.20725 -0.00850 -0.09222 10 4XX -0.06782 0.12350 -0.03659 -0.05577 0.02570 11 4YY 0.00759 -0.00816 -0.03812 -0.07479 -0.05713 12 4ZZ 0.00978 -0.01772 0.04985 0.01548 0.01139 13 4XY 0.00843 -0.01077 0.03059 -0.12819 0.04987 14 4XZ 0.00490 -0.01150 -0.00678 0.00922 -0.04066 15 4YZ 0.00884 0.00793 -0.09672 0.02259 0.03446 16 2 C 1S 0.01103 -0.02342 0.00568 -0.02537 0.00247 17 2S 0.24204 -0.61851 0.31192 -0.81455 -0.21116 18 2PX 0.14731 -0.32867 -0.24343 0.12734 0.26470 19 2PY 0.21878 -0.37521 0.04763 0.22678 -0.13573 20 2PZ -0.00680 0.02955 -0.00903 0.00647 0.01618 21 3S -0.70313 1.84969 0.03975 3.73843 -1.21804 22 3PX -1.15166 1.77871 1.76269 -0.86547 -0.29233 23 3PY -1.79694 2.67297 1.82425 -1.52038 0.89137 24 3PZ 0.16613 -0.27132 -0.20823 0.00692 0.09284 25 4XX 0.06777 -0.12335 0.03654 -0.05735 0.02634 26 4YY -0.00771 0.00803 0.03889 -0.07274 -0.05790 27 4ZZ -0.00988 0.01775 -0.04988 0.01519 0.01141 28 4XY 0.00903 -0.01199 0.02967 0.12856 -0.04913 29 4XZ 0.00500 -0.01139 -0.00740 -0.00933 0.04005 30 4YZ -0.00879 -0.00802 0.09655 0.02307 0.03471 31 3 C 1S -0.00436 -0.01600 0.00692 0.02446 0.00409 32 2S 0.44469 -0.63246 0.42032 0.91821 0.08672 33 2PX 0.12052 -0.15612 -0.11636 0.24238 -0.02372 34 2PY -0.17805 -0.06140 0.39828 -0.01486 -0.06651 35 2PZ 0.03229 0.00726 -0.05359 0.01026 -0.00971 36 3S -2.14057 2.56708 0.71566 -3.46131 -0.54852 37 3PX -0.92334 1.14783 1.70355 -1.96985 1.73595 38 3PY 0.27585 0.19036 -1.56614 0.03084 0.27233 39 3PZ -0.16530 0.19841 0.39415 -0.18238 -0.17086 40 4XX -0.03286 -0.01208 0.13775 -0.00167 0.00227 41 4YY 0.03410 -0.10202 -0.03972 0.10465 0.07090 42 4ZZ 0.03366 0.02461 -0.04822 0.01155 -0.04453 43 4XY 0.00295 0.04486 0.02090 -0.06152 -0.04130 44 4XZ -0.00219 -0.00886 -0.04491 0.00268 -0.10551 45 4YZ 0.00013 0.00945 0.02340 -0.03430 0.05521 46 4 C 1S 0.00434 0.01601 -0.00707 0.02441 0.00410 47 2S -0.44621 0.63266 -0.42636 0.91534 0.08693 48 2PX -0.11873 0.15658 0.11142 0.24309 -0.02462 49 2PY -0.18045 -0.05991 0.39911 0.01943 0.06576 50 2PZ 0.03252 0.00719 -0.05350 -0.01070 0.00976 51 3S 2.14346 -2.56763 -0.69332 -3.46639 -0.54722 52 3PX 0.91974 -1.14890 -1.67449 -1.98207 1.74150 53 3PY 0.28583 0.18107 -1.57975 -0.05678 -0.25402 54 3PZ -0.16569 0.19859 0.39285 0.18547 0.17010 55 4XX 0.03250 0.01153 -0.13798 -0.00344 0.00196 56 4YY -0.03391 0.10261 0.03938 0.10573 0.07124 57 4ZZ -0.03376 -0.02461 0.04805 0.01188 -0.04457 58 4XY 0.00360 0.04403 0.01893 0.06065 0.04057 59 4XZ -0.00216 -0.00876 -0.04452 -0.00272 0.10532 60 4YZ -0.00020 -0.00951 -0.02351 -0.03445 0.05593 61 5 H 1S -0.10453 0.06828 0.16868 -0.20612 0.15689 62 2S -0.11093 0.41731 0.28428 -0.27491 0.34012 63 6 H 1S 0.10540 -0.06839 -0.16690 -0.20732 0.15656 64 2S 0.10827 -0.41673 -0.28190 -0.27672 0.34018 65 7 H 1S -0.10572 -0.12853 -0.42985 0.23978 0.11442 66 2S 0.57562 -0.07759 -0.61947 0.45937 0.13034 67 8 H 1S 0.10667 0.12835 0.42841 0.24251 0.11311 68 2S -0.57901 0.07796 0.61658 0.46349 0.12875 69 9 C 1S -0.02269 -0.00966 0.00738 0.01576 -0.03176 70 2S 0.66860 0.39020 0.14757 0.37807 -0.39088 71 2PX -0.25854 -0.13817 -0.12238 -0.02739 0.15806 72 2PY 0.18304 0.02935 0.16978 -0.00510 -0.16851 73 2PZ 0.02471 0.22122 -0.03997 0.04047 0.23357 74 3S -1.35223 -0.99612 -1.73328 -1.16062 2.02628 75 3PX 0.34476 0.16827 -0.43899 -0.04467 -0.26628 76 3PY -0.15998 -0.10002 -0.33854 -0.23535 1.45814 77 3PZ -0.00083 -0.43572 0.37284 -0.09799 -1.57098 78 4XX 0.03542 0.04611 0.00840 0.07180 -0.07379 79 4YY 0.03057 0.02600 -0.06154 0.02152 -0.01050 80 4ZZ 0.00105 -0.02552 0.04297 -0.02165 0.02870 81 4XY 0.04156 0.01356 -0.04280 -0.01739 0.00787 82 4XZ -0.06456 -0.04179 0.04813 -0.02082 -0.16808 83 4YZ 0.02635 0.00587 0.09752 0.00862 0.00931 84 10 H 1S -0.30731 -0.22011 -0.03378 -0.01629 0.16624 85 2S 0.53508 0.71656 -0.08294 0.36667 0.20339 86 11 H 1S -0.53847 -0.24982 0.02058 0.03080 -0.54618 87 2S 1.00861 0.32438 0.26498 0.11515 -0.66230 88 12 C 1S 0.02268 0.00964 -0.00752 0.01571 -0.03169 89 2S -0.66981 -0.38966 -0.15036 0.37696 -0.39069 90 2PX 0.25841 0.13747 0.12157 -0.02658 0.15636 91 2PY 0.18575 0.03014 0.17107 0.00624 0.16943 92 2PZ 0.02483 0.22114 -0.04002 -0.04087 -0.23330 93 3S 1.35509 0.99496 1.74424 -1.14881 2.02103 94 3PX -0.34556 -0.16656 0.44108 -0.04359 -0.25667 95 3PY -0.16335 -0.10092 -0.33956 0.23121 -1.46145 96 3PZ -0.00116 -0.43518 0.37499 0.10050 1.56912 97 4XX -0.03594 -0.04627 -0.00838 0.07151 -0.07375 98 4YY -0.03013 -0.02575 0.06087 0.02214 -0.01082 99 4ZZ -0.00119 0.02548 -0.04278 -0.02193 0.02899 100 4XY 0.04178 0.01332 -0.04350 0.01756 -0.00845 101 4XZ -0.06435 -0.04172 0.04911 0.02115 0.16788 102 4YZ -0.02691 -0.00622 -0.09717 0.00817 0.01094 103 13 H 1S 0.30757 0.21991 0.03420 -0.01607 0.16638 104 2S -0.53602 -0.71587 0.08091 0.36722 0.20259 105 14 H 1S 0.53940 0.24937 -0.02185 0.03059 -0.54641 106 2S -1.01155 -0.32334 -0.26693 0.11292 -0.66177 66 67 68 69 70 V V V V V Eigenvalues -- 1.16681 1.25068 1.34532 1.38582 1.41067 1 1 C 1S 0.03224 0.00210 0.02451 0.00756 -0.01651 2 2S 0.98830 0.22883 0.43004 0.36615 -0.32633 3 2PX -0.01519 -0.23465 -0.07382 -0.07563 0.13633 4 2PY 0.07196 -0.20252 0.02593 -0.20092 0.02841 5 2PZ -0.01338 0.05517 -0.03059 0.02813 -0.01090 6 3S -3.54713 0.17841 -3.13438 -0.74621 1.63420 7 3PX -0.23435 1.03440 2.07233 1.14253 -2.11611 8 3PY -0.85525 0.89879 1.20189 0.80541 -0.73665 9 3PZ 0.08217 -0.23506 -0.28754 -0.37921 0.28817 10 4XX 0.07845 0.00605 -0.05021 -0.07985 -0.00303 11 4YY 0.01812 0.09792 0.05049 0.07397 0.07765 12 4ZZ 0.01201 -0.08957 0.00949 0.03924 -0.07359 13 4XY 0.06738 -0.01718 -0.03226 -0.00234 0.06961 14 4XZ -0.05942 0.04622 -0.27054 -0.01653 0.00664 15 4YZ -0.06564 -0.03250 0.19906 0.03121 0.33672 16 2 C 1S -0.03225 0.00205 -0.02454 0.00753 0.01652 17 2S -0.98843 0.22739 -0.43105 0.36549 0.32675 18 2PX 0.01460 -0.23645 0.07361 -0.07703 -0.13663 19 2PY 0.07202 0.20079 0.02627 0.20037 0.02730 20 2PZ -0.01305 -0.05489 -0.03084 -0.02800 -0.01045 21 3S 3.54768 0.18415 3.13742 -0.74211 -1.63469 22 3PX 0.24064 1.04367 -2.08413 1.14564 2.12207 23 3PY -0.85316 -0.89073 1.18596 -0.79274 -0.71949 24 3PZ 0.08044 0.23447 -0.28698 0.37801 0.28668 25 4XX -0.07953 0.00559 0.05079 -0.07974 0.00192 26 4YY -0.01724 0.09802 -0.05110 0.07384 -0.07667 27 4ZZ -0.01185 -0.08936 -0.00958 0.03925 0.07375 28 4XY 0.06689 0.01659 -0.03127 0.00082 0.07031 29 4XZ -0.05970 -0.04546 -0.26944 0.01579 0.01029 30 4YZ 0.06513 -0.03320 -0.20132 0.03072 -0.33665 31 3 C 1S 0.02045 0.01949 0.00409 -0.04332 -0.00392 32 2S 0.76846 0.08018 0.25572 -0.69205 -0.00726 33 2PX 0.17210 -0.03072 -0.11948 0.00458 0.14902 34 2PY 0.08017 -0.10179 0.11651 -0.10799 0.09746 35 2PZ 0.00170 0.00608 -0.07927 -0.02169 -0.00682 36 3S -2.49612 -0.78955 -1.55769 2.95723 1.50310 37 3PX -1.28441 0.22961 -0.29227 -0.93159 -0.07295 38 3PY 0.10719 0.93282 -1.64000 2.10789 0.43948 39 3PZ -0.11458 -0.05510 0.01756 -0.49543 -0.15413 40 4XX 0.01260 -0.02080 -0.00928 -0.04948 -0.03270 41 4YY 0.09066 0.11041 -0.00278 0.01513 -0.01564 42 4ZZ -0.01365 -0.08819 0.02672 -0.00404 0.04078 43 4XY -0.05816 0.03282 -0.04901 -0.01539 0.08132 44 4XZ -0.00336 0.01844 0.20798 -0.18424 0.24378 45 4YZ 0.00524 0.06233 0.21758 0.12803 -0.09216 46 4 C 1S -0.02049 0.01946 -0.00398 -0.04331 0.00390 47 2S -0.76882 0.07884 -0.25407 -0.69230 0.00707 48 2PX -0.17270 -0.03182 0.11852 0.00406 -0.14989 49 2PY 0.07861 0.10185 0.11721 0.10826 0.09618 50 2PZ 0.00169 -0.00606 -0.07923 0.02141 -0.00705 51 3S 2.49828 -0.78660 1.55008 2.95839 -1.50125 52 3PX 1.28183 0.23834 0.30711 -0.91565 0.06846 53 3PY 0.11843 -0.93150 -1.63345 -2.11762 0.44046 54 3PZ -0.11551 0.05552 0.01680 0.49547 -0.15449 55 4XX -0.01175 -0.02046 0.01003 -0.04974 0.03163 56 4YY -0.09171 0.10995 0.00216 0.01528 0.01659 57 4ZZ 0.01380 -0.08817 -0.02679 -0.00396 -0.04064 58 4XY -0.05744 -0.03406 -0.04907 0.01461 0.08142 59 4XZ -0.00328 -0.01903 0.20899 0.18350 0.24366 60 4YZ -0.00554 0.06252 -0.21592 0.12866 0.09337 61 5 H 1S 0.48429 -0.30145 -0.32113 -0.24059 0.38036 62 2S 0.67156 -0.66231 -0.55967 -0.41162 0.68292 63 6 H 1S -0.48399 -0.30238 0.32149 -0.23978 -0.38032 64 2S -0.67127 -0.66383 0.55982 -0.41029 -0.68262 65 7 H 1S 0.26052 0.33744 -0.23611 0.24388 0.00597 66 2S 0.34029 0.34366 -0.44185 0.49027 -0.00168 67 8 H 1S -0.26096 0.33720 0.23588 0.24424 -0.00632 68 2S -0.34082 0.34351 0.44102 0.49108 0.00141 69 9 C 1S -0.02783 -0.05812 -0.04823 0.04976 0.04677 70 2S -0.18284 -1.06360 -0.65845 0.81047 0.57325 71 2PX 0.08120 -0.23732 -0.10335 -0.07356 0.00572 72 2PY 0.01592 0.04571 -0.05781 -0.13365 0.05566 73 2PZ -0.03847 0.03354 0.03143 0.04500 -0.05341 74 3S 1.05790 2.04775 1.27593 -2.94179 -1.81444 75 3PX -0.24419 0.33144 -0.11756 -1.02554 0.47957 76 3PY -0.21052 0.37974 0.02264 -0.23735 0.81523 77 3PZ -0.00714 0.20764 0.13330 -0.10969 0.30648 78 4XX -0.04705 -0.04078 -0.05335 0.02512 -0.03596 79 4YY -0.00297 -0.07960 -0.01866 0.02995 0.11358 80 4ZZ 0.00071 -0.04469 -0.03497 0.04276 0.00039 81 4XY 0.01855 -0.01869 -0.03967 -0.26813 -0.05240 82 4XZ 0.00883 -0.01995 -0.01380 -0.22042 -0.12098 83 4YZ 0.01851 -0.00776 -0.01348 0.04474 -0.21587 84 10 H 1S -0.08774 -0.29666 -0.24093 0.16439 0.15421 85 2S -0.17200 -0.41513 -0.24251 0.29584 0.09065 86 11 H 1S -0.10249 -0.22339 -0.11320 0.04079 0.16529 87 2S -0.06701 -0.18993 -0.24014 0.06375 0.27417 88 12 C 1S 0.02794 -0.05815 0.04811 0.04992 -0.04673 89 2S 0.18451 -1.06391 0.65618 0.81244 -0.57254 90 2PX -0.08114 -0.23691 0.10384 -0.07450 -0.00615 91 2PY 0.01530 -0.04742 -0.05732 0.13293 0.05555 92 2PZ -0.03810 -0.03364 0.03158 -0.04496 -0.05325 93 3S -1.06189 2.04899 -1.26871 -2.94723 1.81232 94 3PX 0.24554 0.33487 0.11970 -1.02681 -0.48651 95 3PY -0.20708 -0.37684 0.02283 0.22763 0.81259 96 3PZ -0.00896 -0.20767 0.13318 0.10935 0.30474 97 4XX 0.04695 -0.04099 0.05380 0.02115 0.03687 98 4YY 0.00337 -0.07930 0.01810 0.03386 -0.11438 99 4ZZ -0.00071 -0.04483 0.03478 0.04310 -0.00040 100 4XY 0.01903 0.01907 -0.03994 0.26791 -0.05082 101 4XZ 0.00887 0.02009 -0.01442 0.22032 -0.12272 102 4YZ -0.01847 -0.00764 0.01318 0.04650 0.21479 103 13 H 1S 0.08790 -0.29688 0.24053 0.16514 -0.15435 104 2S 0.17196 -0.41502 0.24168 0.29644 -0.09087 105 14 H 1S 0.10323 -0.22326 0.11304 0.04117 -0.16490 106 2S 0.06773 -0.19032 0.23986 0.06464 -0.27361 71 72 73 74 75 V V V V V Eigenvalues -- 1.50908 1.51741 1.57916 1.59824 1.70370 1 1 C 1S -0.03227 0.00059 0.01310 -0.03140 -0.03647 2 2S -0.60669 0.04994 0.22821 -0.44828 -0.72798 3 2PX 0.08592 -0.08374 0.07231 0.03701 0.14264 4 2PY -0.01240 0.00500 -0.17074 -0.00938 0.03410 5 2PZ -0.11360 -0.11413 0.01019 -0.01729 0.05245 6 3S 3.49394 0.04607 -1.20606 3.65129 4.45230 7 3PX -1.93578 0.05529 1.01478 -2.50739 -2.94623 8 3PY -1.52397 -0.04011 0.52112 -0.87834 -1.83702 9 3PZ 0.34030 0.01362 -0.23000 0.34576 0.36315 10 4XX -0.05015 -0.10176 -0.01984 -0.02591 0.03662 11 4YY -0.09645 0.04860 -0.01131 0.04704 0.01085 12 4ZZ 0.14538 0.03476 0.09006 0.00267 -0.00846 13 4XY -0.05820 -0.04983 0.04534 -0.00275 0.05753 14 4XZ -0.33870 -0.38557 -0.05046 -0.14924 0.19319 15 4YZ -0.35242 0.02238 -0.02759 0.16570 0.12888 16 2 C 1S 0.03226 0.00013 0.01331 0.03131 0.03647 17 2S 0.60747 0.04140 0.23120 0.44646 0.72829 18 2PX -0.08778 -0.08209 0.07071 -0.03739 -0.14229 19 2PY -0.01297 -0.00555 0.17122 -0.01095 0.03361 20 2PZ -0.11176 0.11601 -0.01044 -0.01717 0.05245 21 3S -3.48973 0.09538 -1.22995 -3.64246 -4.45443 22 3PX 1.94919 0.02332 1.03486 2.50734 2.96081 23 3PY -1.50919 0.06359 -0.51807 -0.85467 -1.81337 24 3PZ 0.33919 -0.01906 0.23172 0.34267 0.36155 25 4XX 0.04892 -0.10294 -0.01890 0.02603 -0.03657 26 4YY 0.09657 0.04779 -0.01211 -0.04680 -0.01131 27 4ZZ -0.14468 0.03677 0.08978 -0.00346 0.00903 28 4XY -0.05725 0.04908 -0.04559 -0.00177 0.05733 29 4XZ -0.33572 0.39069 0.04912 -0.14851 0.19389 30 4YZ 0.35002 0.02012 -0.02765 -0.16692 -0.12716 31 3 C 1S -0.01959 0.00635 -0.01676 -0.01440 -0.03972 32 2S -0.35544 0.07379 -0.42528 -0.35986 -0.48956 33 2PX 0.08187 -0.02116 0.07259 0.15776 0.04380 34 2PY -0.02992 0.03847 -0.20548 -0.12164 0.05234 35 2PZ -0.00127 0.11238 0.05610 -0.06554 -0.00933 36 3S 2.54197 -0.29519 1.52925 2.29662 4.52827 37 3PX -0.39192 0.08720 0.16618 0.68153 -0.71740 38 3PY 1.44605 -0.34175 2.46471 1.95808 2.12373 39 3PZ -0.08863 0.05256 -0.42944 -0.07465 -0.17622 40 4XX -0.06192 0.07610 -0.10577 0.04470 -0.00243 41 4YY 0.03699 -0.05736 -0.07356 0.05186 0.05170 42 4ZZ 0.02574 -0.01638 0.20006 -0.09830 -0.03602 43 4XY 0.05160 -0.01428 0.06192 0.01283 -0.02101 44 4XZ 0.10707 -0.25943 0.04938 -0.04250 -0.07300 45 4YZ 0.09126 -0.36767 -0.18996 0.32599 0.05576 46 4 C 1S 0.01973 0.00612 -0.01669 0.01452 0.03973 47 2S 0.35711 0.06945 -0.42311 0.36263 0.49014 48 2PX -0.08217 -0.01929 0.06993 -0.15712 -0.04448 49 2PY -0.03130 -0.03831 0.20518 -0.12424 0.05204 50 2PZ -0.00293 -0.11246 -0.05654 -0.06508 -0.00918 51 3S -2.54888 -0.26066 1.51557 -2.30720 -4.52961 52 3PX 0.37994 0.07908 0.18052 -0.69897 0.70294 53 3PY 1.45554 0.32173 -2.45085 1.96959 2.12802 54 3PZ -0.08988 -0.05111 0.42915 -0.07793 -0.17655 55 4XX 0.06249 0.07493 -0.10508 -0.04402 0.00221 56 4YY -0.03708 -0.05671 -0.07478 -0.05113 -0.05213 57 4ZZ -0.02621 -0.01586 0.20058 0.09670 0.03670 58 4XY 0.05267 0.01448 -0.06205 0.01344 -0.02159 59 4XZ 0.11196 0.26016 -0.04792 -0.04014 -0.07272 60 4YZ -0.09566 -0.36480 -0.19271 -0.32489 -0.05563 61 5 H 1S 0.22729 0.01904 -0.22343 0.27539 0.33999 62 2S 0.53398 -0.05632 -0.26960 0.63964 0.84985 63 6 H 1S -0.22716 0.02335 -0.22503 -0.27387 -0.33996 64 2S -0.53583 -0.04684 -0.27350 -0.63774 -0.84936 65 7 H 1S 0.07243 -0.04927 0.41687 0.24915 0.01231 66 2S 0.26015 -0.11524 0.88010 0.53958 0.28002 67 8 H 1S -0.07311 -0.04794 0.41515 -0.25197 -0.01179 68 2S -0.26227 -0.11126 0.87662 -0.54580 -0.27919 69 9 C 1S -0.01429 -0.01736 0.01855 0.02552 -0.12521 70 2S -0.10149 -0.22524 0.24288 0.45006 -1.40272 71 2PX 0.11068 -0.07262 0.04216 0.15143 0.07507 72 2PY -0.03447 0.02082 -0.19638 0.02056 -0.04135 73 2PZ 0.06471 -0.03446 0.05403 0.01897 -0.00626 74 3S 1.45108 0.60044 -0.96297 -0.38100 6.70467 75 3PX 0.33537 0.24434 -0.81872 -0.10811 0.63035 76 3PY 0.24222 -0.06564 0.71688 -0.14203 -0.84237 77 3PZ -0.45194 0.35436 -0.81401 -0.17627 -0.88707 78 4XX -0.03874 0.06995 -0.14112 0.19170 -0.03649 79 4YY 0.09657 -0.06624 -0.00556 -0.18359 0.08877 80 4ZZ -0.06089 -0.01418 0.17846 0.03024 -0.09459 81 4XY 0.00474 -0.05808 0.25597 0.00701 0.07043 82 4XZ -0.14146 -0.02613 0.30030 0.14654 0.11134 83 4YZ -0.17303 -0.08400 0.07473 0.31674 -0.08154 84 10 H 1S 0.00693 -0.15793 0.23968 0.09810 -0.32213 85 2S 0.16247 -0.17657 0.25056 0.19223 -0.20593 86 11 H 1S -0.08958 -0.04182 -0.12868 0.04047 -0.58354 87 2S -0.24683 0.07570 -0.36651 -0.04116 -0.53244 88 12 C 1S 0.01396 -0.01727 0.01831 -0.02564 0.12517 89 2S 0.09678 -0.22291 0.23874 -0.45201 1.40239 90 2PX -0.11204 -0.07077 0.03954 -0.15200 -0.07390 91 2PY -0.03617 -0.02117 0.19687 0.01801 -0.04255 92 2PZ 0.06537 0.03365 -0.05373 0.01927 -0.00628 93 3S -1.44036 0.60777 -0.95666 0.38750 -6.70266 94 3PX -0.33171 0.24914 -0.81224 0.11526 -0.62305 95 3PY 0.24244 0.06122 -0.72453 -0.13584 -0.84782 96 3PZ -0.45991 -0.34926 0.81242 -0.18183 -0.88685 97 4XX 0.03997 0.06837 -0.13869 -0.19071 0.03387 98 4YY -0.09756 -0.06357 -0.00806 0.18374 -0.08652 99 4ZZ 0.06039 -0.01502 0.17825 -0.03165 0.09494 100 4XY 0.00735 0.05948 -0.25727 0.00502 0.07121 101 4XZ -0.14209 0.02954 -0.30047 0.15080 0.11029 102 4YZ 0.17045 -0.08709 0.07016 -0.31580 0.08248 103 13 H 1S -0.01008 -0.15684 0.23884 -0.09968 0.32205 104 2S -0.16614 -0.17341 0.24865 -0.19390 0.20586 105 14 H 1S 0.08917 -0.04196 -0.12927 -0.03944 0.58369 106 2S 0.24902 0.07359 -0.36652 0.04382 0.53209 76 77 78 79 80 V V V V V Eigenvalues -- 1.72750 1.85286 1.86116 1.90203 1.93359 1 1 C 1S -0.00384 -0.01488 0.02209 0.01170 0.00577 2 2S 0.15207 0.02200 0.16901 0.33521 -0.16850 3 2PX 0.05330 0.02995 0.10139 -0.19344 0.07555 4 2PY -0.15593 0.04057 -0.10282 0.01081 0.19381 5 2PZ 0.00051 0.02153 -0.01052 0.04153 -0.04708 6 3S -0.04414 0.33636 -2.38970 -0.41953 0.45764 7 3PX -0.18599 0.09734 0.91070 -0.13527 -0.03374 8 3PY 0.11322 0.13342 1.17079 -0.29156 -0.14149 9 3PZ 0.05092 -0.10248 -0.21174 0.07503 0.03995 10 4XX 0.17031 0.22362 -0.04211 -0.14792 0.22855 11 4YY -0.31972 -0.05901 -0.05849 -0.20295 -0.19382 12 4ZZ 0.16036 -0.17243 0.02089 0.44578 -0.04152 13 4XY -0.11067 0.21231 -0.08991 -0.05749 0.09761 14 4XZ -0.04606 -0.06532 -0.02668 0.11504 -0.06823 15 4YZ 0.05883 -0.15265 0.04580 0.01552 -0.03011 16 2 C 1S -0.00393 -0.01501 -0.02200 0.01171 -0.00579 17 2S 0.14984 0.02104 -0.16908 0.33512 0.16927 18 2PX 0.05262 0.02945 -0.10059 -0.19331 -0.07722 19 2PY 0.15633 -0.04139 -0.10303 -0.01276 0.19331 20 2PZ -0.00069 -0.02157 -0.01033 -0.04140 -0.04714 21 3S -0.03194 0.35217 2.38770 -0.41942 -0.45741 22 3PX -0.19406 0.09337 -0.92078 -0.13667 0.03534 23 3PY -0.10973 -0.12440 1.16357 0.29058 -0.14154 24 3PZ -0.05182 0.10069 -0.21200 -0.07478 0.04060 25 4XX 0.16884 0.22715 0.04224 -0.14833 -0.22928 26 4YY -0.31814 -0.06167 0.05744 -0.20243 0.19454 27 4ZZ 0.16036 -0.17273 -0.02000 0.44569 0.04171 28 4XY 0.11507 -0.21047 -0.08836 0.05777 0.09277 29 4XZ 0.04492 0.06638 -0.02671 -0.11490 -0.06854 30 4YZ 0.05956 -0.15222 -0.04458 0.01423 0.02972 31 3 C 1S 0.00276 -0.01421 0.01578 0.02760 -0.00179 32 2S 0.28267 -0.01442 0.04545 0.24798 -0.31051 33 2PX -0.17407 0.01588 0.03532 0.00093 0.13047 34 2PY 0.02790 -0.05957 -0.12418 0.01172 -0.03075 35 2PZ -0.00234 0.02281 -0.02257 -0.00995 0.03580 36 3S -0.68956 0.16301 -1.61179 -0.90531 0.49311 37 3PX 0.41776 -0.17152 0.08645 0.49968 -0.32042 38 3PY -0.37974 -0.23525 -1.53259 -0.63502 0.52261 39 3PZ 0.11404 -0.23564 0.28809 0.13124 -0.12247 40 4XX -0.14206 -0.22978 -0.08212 -0.20959 0.29473 41 4YY -0.00271 0.29289 0.34015 0.01659 -0.26453 42 4ZZ 0.13086 -0.07986 -0.24590 0.25326 -0.05235 43 4XY 0.31401 0.03836 -0.23325 -0.09804 -0.28908 44 4XZ -0.06389 0.21785 -0.10430 0.07561 0.17948 45 4YZ 0.00593 -0.26917 0.10031 -0.01024 -0.11712 46 4 C 1S 0.00265 -0.01431 -0.01568 0.02762 0.00181 47 2S 0.28143 -0.01481 -0.04547 0.24796 0.31083 48 2PX -0.17384 0.01533 -0.03457 0.00109 -0.12983 49 2PY -0.02951 0.05883 -0.12478 -0.01186 -0.03164 50 2PZ 0.00235 -0.02308 -0.02242 0.00986 0.03572 51 3S -0.67616 0.17306 1.61059 -0.90599 -0.49361 52 3PX 0.41241 -0.17429 -0.07312 0.49445 0.31596 53 3PY 0.37782 0.22295 -1.53499 0.63846 0.52614 54 3PZ -0.11366 0.23839 0.28599 -0.13102 -0.12232 55 4XX -0.13783 -0.22814 0.08721 -0.21047 -0.29134 56 4YY -0.00670 0.28929 -0.34541 0.01713 0.26122 57 4ZZ 0.13069 -0.07803 0.24607 0.25356 0.05237 58 4XY -0.31516 -0.04470 -0.22935 0.09622 -0.29404 59 4XZ 0.06407 -0.21675 -0.10128 -0.07589 0.17866 60 4YZ 0.00652 -0.27218 -0.09885 -0.01096 0.11818 61 5 H 1S 0.00250 -0.33064 -0.00549 0.25271 -0.23014 62 2S 0.07307 -0.05301 -0.32322 0.12451 0.02254 63 6 H 1S 0.00365 -0.33101 0.00756 0.25207 0.22923 64 2S 0.07568 -0.05101 0.32345 0.12429 -0.02257 65 7 H 1S -0.05099 -0.34048 -0.44045 -0.08182 0.24956 66 2S -0.04315 -0.06145 -0.34669 -0.14481 0.08393 67 8 H 1S -0.05141 -0.33684 0.44293 -0.08101 -0.25041 68 2S -0.04270 -0.05888 0.34714 -0.14476 -0.08417 69 9 C 1S -0.01647 0.00157 0.03386 -0.04075 -0.03510 70 2S -0.19696 0.09616 0.61458 -0.15635 0.14368 71 2PX 0.11238 0.00187 0.06617 -0.04696 0.20452 72 2PY 0.25877 0.05046 -0.05404 -0.04684 0.09067 73 2PZ -0.01601 0.02262 -0.03706 -0.04607 -0.02288 74 3S 0.67130 -0.35235 -2.67265 1.13142 0.78832 75 3PX 0.18750 -0.13438 -1.01968 0.43979 -0.15230 76 3PY -0.22153 -0.00653 0.64386 0.31832 -0.18845 77 3PZ 0.21033 -0.75662 0.20193 -0.10401 -0.09351 78 4XX -0.27688 0.20078 -0.29732 0.24855 -0.17520 79 4YY 0.26052 -0.07910 0.16957 -0.40243 0.02777 80 4ZZ 0.02957 -0.14342 0.10006 0.16599 0.14003 81 4XY -0.17905 -0.20725 0.18482 -0.12087 -0.25331 82 4XZ 0.01346 -0.02531 0.28236 -0.00302 0.17168 83 4YZ 0.02425 0.21509 -0.22329 -0.06041 0.03270 84 10 H 1S -0.12656 0.27366 0.17211 -0.19089 -0.16334 85 2S -0.11735 0.26600 0.08026 -0.00501 0.05661 86 11 H 1S -0.02314 -0.18116 0.00998 -0.26517 -0.22412 87 2S 0.08755 -0.11101 -0.04671 0.05515 -0.01523 88 12 C 1S -0.01688 0.00139 -0.03388 -0.04078 0.03501 89 2S -0.20162 0.09267 -0.61500 -0.15610 -0.14314 90 2PX 0.11466 0.00191 -0.06557 -0.04723 -0.20517 91 2PY -0.25772 -0.05101 -0.05428 0.04627 0.08929 92 2PZ 0.01612 -0.02293 -0.03681 0.04605 -0.02272 93 3S 0.69264 -0.33640 2.67496 1.13155 -0.78781 94 3PX 0.18740 -0.12691 1.01540 0.44274 0.15436 95 3PY 0.22582 0.00905 0.65253 -0.31416 -0.18738 96 3PZ -0.20748 0.75687 0.19510 0.10405 -0.09394 97 4XX -0.27976 0.19997 0.29262 0.24678 0.17913 98 4YY 0.26365 -0.07779 -0.16628 -0.40068 -0.03229 99 4ZZ 0.02915 -0.14366 -0.09850 0.16600 -0.13960 100 4XY 0.17365 0.21143 0.18698 0.12737 -0.25130 101 4XZ -0.01409 0.02589 0.28029 0.00383 0.17199 102 4YZ 0.02340 0.21763 0.22375 -0.06031 -0.03195 103 13 H 1S -0.12750 0.27218 -0.17454 -0.19109 0.16281 104 2S -0.11819 0.26537 -0.08269 -0.00482 -0.05656 105 14 H 1S -0.02511 -0.18078 -0.00830 -0.26509 0.22375 106 2S 0.08585 -0.11010 0.04799 0.05546 0.01552 81 82 83 84 85 V V V V V Eigenvalues -- 1.94365 2.00719 2.03645 2.05491 2.18137 1 1 C 1S -0.01268 -0.01246 0.00362 0.00133 0.03141 2 2S 0.10331 -0.05586 0.04788 0.28277 0.54319 3 2PX 0.06736 0.02851 -0.08478 -0.10367 -0.25696 4 2PY -0.10619 -0.08176 -0.06832 -0.13985 0.06568 5 2PZ -0.00953 0.01977 0.01136 0.00505 -0.02646 6 3S 0.27786 -0.44084 0.81466 -0.33551 -1.71766 7 3PX 0.05595 -0.02257 -0.75922 0.09457 1.10021 8 3PY 0.26310 0.08887 0.01428 0.12034 0.63885 9 3PZ -0.08285 -0.00222 0.09890 -0.03833 -0.26573 10 4XX 0.34122 0.15029 -0.19913 0.07085 -0.15886 11 4YY -0.19604 -0.12074 0.00073 -0.21902 0.00502 12 4ZZ -0.13936 -0.11530 0.23233 0.15390 0.22293 13 4XY 0.21016 -0.45328 -0.12225 -0.22402 0.12667 14 4XZ 0.01368 0.08875 -0.00251 -0.04811 0.30454 15 4YZ 0.17333 -0.18831 0.00811 0.25137 -0.09768 16 2 C 1S -0.01263 -0.01245 -0.00362 0.00132 -0.03142 17 2S 0.10342 -0.05557 -0.04822 0.28283 -0.54333 18 2PX 0.06673 0.02785 0.08565 -0.10479 0.25625 19 2PY 0.10646 0.08210 -0.06774 0.13896 0.06761 20 2PZ 0.00952 -0.01971 0.01131 -0.00498 -0.02645 21 3S 0.27452 -0.44335 -0.81512 -0.33656 1.71826 22 3PX 0.06052 -0.02056 0.76014 0.09634 -1.10631 23 3PY -0.26432 -0.08978 0.02009 -0.11945 0.63049 24 3PZ 0.08314 0.00241 0.09831 0.03857 -0.26471 25 4XX 0.34450 0.14382 0.20069 0.06790 0.15721 26 4YY -0.19933 -0.11434 -0.00215 -0.21581 -0.00292 27 4ZZ -0.13951 -0.11531 -0.23246 0.15364 -0.22342 28 4XY -0.20516 0.45582 -0.12105 0.22654 0.12858 29 4XZ -0.01536 -0.08699 -0.00220 0.04582 0.30299 30 4YZ 0.17344 -0.18921 -0.00902 0.25160 0.10129 31 3 C 1S -0.00202 -0.01751 -0.02885 0.00459 -0.02009 32 2S -0.01458 -0.55975 -0.43080 -0.29613 -0.20542 33 2PX 0.08680 -0.19151 0.02846 0.00817 -0.06741 34 2PY -0.07384 -0.23315 -0.15519 -0.16594 -0.11845 35 2PZ 0.00591 -0.02926 0.05128 0.06266 0.03411 36 3S 0.06561 0.96050 1.94828 0.24123 -0.63096 37 3PX -0.20328 0.26223 -0.00641 0.11234 0.10135 38 3PY -0.10653 0.78470 0.85951 0.02081 -0.25159 39 3PZ 0.16648 -0.20208 -0.33119 0.03639 0.26001 40 4XX -0.05172 0.10363 -0.06501 0.04117 0.25486 41 4YY 0.22700 -0.01773 0.30159 0.13044 0.04029 42 4ZZ -0.20284 -0.18486 -0.23662 -0.21048 -0.41745 43 4XY 0.00921 0.17160 0.07441 -0.05664 0.17696 44 4XZ -0.22208 0.14292 0.25954 -0.12166 0.14991 45 4YZ 0.08601 -0.15910 -0.35337 0.09814 0.29940 46 4 C 1S -0.00201 -0.01748 0.02880 0.00462 0.02010 47 2S -0.01503 -0.55930 0.43066 -0.29575 0.20571 48 2PX 0.08642 -0.19337 -0.02692 0.00687 0.06797 49 2PY 0.07469 0.23157 -0.15554 0.16592 -0.11797 50 2PZ -0.00599 0.02936 0.05135 -0.06256 0.03407 51 3S 0.06359 0.95778 -1.94641 0.23873 0.62958 52 3PX -0.20463 0.26864 -0.00091 0.11253 -0.09889 53 3PY 0.10643 -0.78081 0.85721 -0.01891 -0.25082 54 3PZ -0.16669 0.20166 -0.33088 -0.03723 0.26020 55 4XX -0.05106 0.10584 0.06379 0.04056 -0.25718 56 4YY 0.22666 -0.01997 -0.30054 0.13101 -0.03798 57 4ZZ -0.20320 -0.18484 0.23694 -0.21042 0.41728 58 4XY -0.01088 -0.17046 0.07778 0.05583 0.17490 59 4XZ 0.22129 -0.14155 0.25611 0.12134 0.15288 60 4YZ 0.08761 -0.15997 0.35540 0.10025 -0.29849 61 5 H 1S -0.31970 0.20559 0.25282 0.13699 -0.02245 62 2S -0.02080 -0.01943 0.10245 -0.05712 -0.33907 63 6 H 1S -0.32037 0.20555 -0.25351 0.13679 0.02299 64 2S -0.02158 -0.01976 -0.10267 -0.05719 0.33924 65 7 H 1S -0.20287 0.04584 -0.26955 -0.12308 -0.01510 66 2S -0.05279 0.17849 0.24404 -0.01786 -0.04349 67 8 H 1S -0.20291 0.04566 0.26992 -0.12278 0.01499 68 2S -0.05331 0.17810 -0.24324 -0.01809 0.04293 69 9 C 1S -0.02408 0.00918 -0.03649 0.00396 0.01624 70 2S 0.32032 0.29439 -0.33617 -0.18568 0.15082 71 2PX 0.08033 -0.00259 0.04034 -0.02377 0.01927 72 2PY -0.11263 -0.19437 -0.04069 0.06040 0.07700 73 2PZ -0.08531 0.01507 0.03343 0.02253 0.00838 74 3S -0.09254 -0.54886 1.84540 0.10814 -0.77932 75 3PX 0.01690 -0.42371 0.61840 0.25217 -0.26374 76 3PY -0.02257 0.39065 -0.23100 -0.00986 0.21769 77 3PZ 0.71421 -0.45549 0.12926 -0.19290 -0.11236 78 4XX 0.00647 0.11018 -0.09120 0.28994 0.07516 79 4YY -0.21838 -0.13029 -0.14916 -0.02273 -0.03747 80 4ZZ 0.14727 0.02796 0.25913 -0.26311 -0.03664 81 4XY 0.14731 -0.01040 0.01287 0.22869 -0.25411 82 4XZ 0.09769 -0.08701 -0.01467 0.06912 -0.05598 83 4YZ -0.29821 -0.23282 0.26904 0.39257 -0.20980 84 10 H 1S -0.28506 0.12108 -0.39668 0.21135 0.12354 85 2S -0.13263 0.18240 -0.08704 -0.00652 0.07173 86 11 H 1S 0.04821 -0.12990 0.08763 0.10633 -0.15920 87 2S 0.12811 -0.17365 -0.00689 0.03264 -0.01737 88 12 C 1S -0.02414 0.00925 0.03652 0.00408 -0.01627 89 2S 0.32113 0.29485 0.33666 -0.18465 -0.15110 90 2PX 0.07984 -0.00428 -0.04006 -0.02330 -0.01985 91 2PY 0.11315 0.19436 -0.04082 -0.06070 0.07669 92 2PZ 0.08546 -0.01510 0.03339 -0.02256 0.00836 93 3S -0.09325 -0.55237 -1.84710 0.10314 0.78045 94 3PX 0.01508 -0.42170 -0.61766 0.25113 0.26237 95 3PY 0.02304 -0.39499 -0.23633 0.01051 0.21986 96 3PZ -0.71373 0.45496 0.12917 0.19317 -0.11178 97 4XX 0.00796 0.11001 0.09053 0.29314 -0.07130 98 4YY -0.21994 -0.13013 0.14988 -0.02592 0.03365 99 4ZZ 0.14722 0.02799 -0.25928 -0.26312 0.03664 100 4XY -0.14466 0.01259 0.01265 -0.22588 -0.25493 101 4XZ -0.09626 0.08890 -0.01193 -0.07178 -0.05842 102 4YZ -0.29962 -0.23211 -0.26962 0.39133 0.20959 103 13 H 1S -0.28511 0.12123 0.39673 0.21214 -0.12345 104 2S -0.13215 0.18242 0.08723 -0.00625 -0.07172 105 14 H 1S 0.04743 -0.12975 -0.08763 0.10642 0.15881 106 2S 0.12785 -0.17366 0.00655 0.03267 0.01743 86 87 88 89 90 V V V V V Eigenvalues -- 2.18779 2.22653 2.23831 2.32807 2.38333 1 1 C 1S 0.01671 -0.00047 0.01175 -0.01766 0.00616 2 2S 0.31295 -0.23378 0.16437 -0.10376 0.04339 3 2PX 0.01425 0.12098 -0.00748 0.06684 -0.12809 4 2PY -0.19829 0.03226 -0.11877 -0.09781 0.12992 5 2PZ 0.05005 -0.01292 -0.00658 -0.07978 0.02852 6 3S -0.51461 0.66747 -0.54019 0.11674 0.43285 7 3PX 0.54681 -0.60481 0.35935 0.05331 0.02814 8 3PY 0.29585 -0.08640 -0.00733 -0.28296 -0.31967 9 3PZ 0.06563 -0.04210 -0.47580 -0.04146 0.11935 10 4XX 0.01322 0.16449 0.02844 0.08654 0.01491 11 4YY -0.30394 -0.14940 -0.00315 0.08536 0.03610 12 4ZZ 0.33446 -0.04435 -0.01388 -0.19882 0.08221 13 4XY 0.19456 -0.02152 0.13271 0.02948 0.27419 14 4XZ -0.16133 0.21499 0.43710 0.29051 -0.21038 15 4YZ -0.24167 0.00679 0.41194 -0.23894 0.10296 16 2 C 1S 0.01666 0.00046 0.01182 0.01765 -0.00630 17 2S 0.31221 0.23366 0.16475 0.10358 -0.04402 18 2PX 0.01271 -0.12151 -0.00840 -0.06617 0.12639 19 2PY 0.19849 0.03107 0.11833 -0.09853 0.13055 20 2PZ -0.05019 -0.01277 0.00667 -0.07974 0.02876 21 3S -0.50958 -0.66859 -0.54383 -0.11586 -0.42207 22 3PX 0.54592 0.60527 0.36180 -0.05172 -0.03056 23 3PY -0.28948 -0.08038 0.00886 -0.28330 -0.32216 24 3PZ -0.06674 -0.04092 0.47637 -0.04168 0.11946 25 4XX 0.01579 -0.16426 0.03046 -0.08677 -0.01644 26 4YY -0.30641 0.14977 -0.00559 -0.08479 -0.03271 27 4ZZ 0.33449 0.04370 -0.01355 0.19850 -0.08378 28 4XY -0.19146 -0.02407 -0.13233 0.02981 0.27484 29 4XZ 0.16437 0.21345 -0.44123 0.28880 -0.21072 30 4YZ -0.23989 -0.00332 0.40844 0.24142 -0.10412 31 3 C 1S -0.00023 -0.00586 -0.00569 0.03137 -0.00831 32 2S -0.21241 -0.05479 -0.11335 0.17112 -0.18578 33 2PX 0.27821 -0.03631 0.08581 0.09006 -0.04899 34 2PY -0.04715 0.05043 0.00183 0.00630 -0.05311 35 2PZ 0.02714 0.03952 0.00819 0.05117 -0.01482 36 3S 0.76739 1.07875 0.54988 -1.08956 0.18588 37 3PX -0.22260 -0.22494 0.17595 0.12330 0.10277 38 3PY 0.55715 0.47173 0.40076 -0.47812 0.32730 39 3PZ -0.03277 0.01465 -0.38275 0.11964 -0.13065 40 4XX 0.09657 0.00543 0.11514 -0.27281 0.25795 41 4YY 0.01082 0.12412 -0.15915 -0.01924 -0.22909 42 4ZZ -0.02095 -0.07185 0.07171 0.33583 -0.06271 43 4XY -0.10248 -0.29911 -0.00588 0.13335 0.27777 44 4XZ 0.17606 -0.00081 -0.01819 0.37007 -0.24737 45 4YZ 0.00661 0.25199 -0.38999 0.24791 -0.01167 46 4 C 1S -0.00026 0.00585 -0.00571 -0.03133 0.00853 47 2S -0.21278 0.05483 -0.11339 -0.17100 0.18691 48 2PX 0.27803 0.03535 0.08553 -0.09032 0.04917 49 2PY 0.04940 0.05069 -0.00126 0.00565 -0.05222 50 2PZ -0.02702 0.03956 -0.00831 0.05114 -0.01449 51 3S 0.77157 -1.07898 0.54923 1.08814 -0.19615 52 3PX -0.21833 0.22304 0.17819 -0.11945 -0.11150 53 3PY -0.56124 0.47367 -0.39872 -0.47810 0.33399 54 3PZ 0.03391 0.01550 0.38234 0.11933 -0.13095 55 4XX 0.09479 -0.00138 0.11564 0.27082 -0.26201 56 4YY 0.01216 -0.12843 -0.15906 0.02096 0.23139 57 4ZZ -0.02043 0.07197 0.07111 -0.33559 0.06408 58 4XY 0.10286 -0.29806 0.00922 0.13554 0.27356 59 4XZ -0.17600 0.00169 0.02132 0.37201 -0.24768 60 4YZ 0.00351 -0.25295 -0.38882 -0.24479 0.00716 61 5 H 1S -0.15810 0.01743 0.00934 -0.04543 -0.14144 62 2S -0.14154 0.12585 -0.11855 0.06040 0.10184 63 6 H 1S -0.15757 -0.01656 0.00878 0.04560 0.14061 64 2S -0.14064 -0.12593 -0.11921 -0.06025 -0.10084 65 7 H 1S 0.02645 -0.02981 0.09446 0.04713 0.17950 66 2S 0.16545 0.08439 0.10549 -0.08619 0.05537 67 8 H 1S 0.02639 0.02986 0.09456 -0.04709 -0.17970 68 2S 0.16602 -0.08445 0.10524 0.08585 -0.05748 69 9 C 1S 0.01189 -0.03456 0.00959 0.05443 0.01759 70 2S -0.14427 -0.09167 -0.17698 0.17335 -0.03320 71 2PX -0.07465 0.08979 -0.07993 -0.08917 -0.01675 72 2PY -0.00099 -0.07302 -0.00225 0.07810 0.04350 73 2PZ 0.01261 0.03275 0.02675 0.07341 0.05746 74 3S -0.34043 1.19144 -0.06442 -1.76017 -0.15204 75 3PX 0.05103 0.65024 -0.05721 -0.51888 -0.05165 76 3PY -0.19430 -0.29253 0.06367 0.48528 0.16619 77 3PZ 0.24969 -0.18142 -0.38194 0.45618 0.15813 78 4XX -0.05347 -0.21696 0.06490 -0.08370 -0.30955 79 4YY 0.26190 0.02090 0.20024 -0.28248 -0.12288 80 4ZZ -0.20302 0.16122 -0.21755 0.41704 0.48095 81 4XY 0.23491 0.09145 -0.05796 0.10120 0.32506 82 4XZ -0.31766 -0.57935 -0.10078 0.25267 -0.06949 83 4YZ -0.22355 0.15449 -0.15761 -0.08572 -0.12130 84 10 H 1S 0.05758 -0.26121 0.21040 -0.14977 -0.28912 85 2S -0.11510 0.12321 0.02734 -0.06278 0.04741 86 11 H 1S 0.25432 0.34620 -0.09136 0.06239 0.20058 87 2S 0.06110 -0.02161 -0.03735 0.01439 -0.11656 88 12 C 1S 0.01177 0.03454 0.00950 -0.05445 -0.01760 89 2S -0.14579 0.09140 -0.17721 -0.17314 0.03256 90 2PX -0.07478 -0.08924 -0.07975 0.08859 0.01672 91 2PY 0.00048 -0.07377 0.00170 0.07883 0.04293 92 2PZ -0.01252 0.03266 -0.02685 0.07347 0.05732 93 3S -0.33368 -1.18995 -0.06250 1.76071 0.15165 94 3PX 0.05020 -0.64796 -0.05551 0.51509 0.05400 95 3PY 0.19609 -0.29900 -0.06367 0.48927 0.17137 96 3PZ -0.24952 -0.17943 0.38238 0.45617 0.15334 97 4XX -0.04997 0.21667 0.06364 0.08218 0.30221 98 4YY 0.25868 -0.01959 0.20119 0.28336 0.12404 99 4ZZ -0.20320 -0.16218 -0.21732 -0.41648 -0.47472 100 4XY -0.23790 0.09468 0.05695 0.09905 0.32368 101 4XZ 0.31796 -0.57861 0.10390 0.25240 -0.06379 102 4YZ -0.22058 -0.15877 -0.15650 0.08838 0.12597 103 13 H 1S 0.05722 0.26194 0.20980 0.14948 0.28389 104 2S -0.11562 -0.12277 0.02766 0.06281 -0.04687 105 14 H 1S 0.25335 -0.34738 -0.09074 -0.06220 -0.19414 106 2S 0.06102 0.02115 -0.03731 -0.01430 0.11712 91 92 93 94 95 V V V V V Eigenvalues -- 2.38947 2.52020 2.53022 2.55994 2.60918 1 1 C 1S -0.01100 0.02561 -0.03716 0.01871 0.09934 2 2S -0.05744 0.14966 -0.06778 0.05981 0.39066 3 2PX -0.04568 0.00074 0.02361 0.13727 0.08136 4 2PY 0.02848 -0.03722 -0.18837 -0.13286 0.16822 5 2PZ -0.01921 -0.01641 0.07650 0.03234 -0.02691 6 3S 0.85687 -0.91593 1.09245 -0.97310 -4.55808 7 3PX -0.39876 0.51111 -0.42854 0.57176 1.69637 8 3PY 0.17556 -0.06011 -0.50912 -0.01760 1.49445 9 3PZ 0.00313 -0.09832 0.11876 -0.02076 -0.32084 10 4XX 0.18010 -0.25934 -0.22632 -0.25911 -0.17211 11 4YY -0.03299 0.02891 0.39170 0.11975 -0.50827 12 4ZZ -0.12716 0.26685 -0.20316 0.10710 0.68168 13 4XY -0.03011 -0.04436 -0.24302 0.04543 -0.28450 14 4XZ 0.08436 0.27937 -0.08271 -0.31931 0.10580 15 4YZ 0.05039 -0.19027 0.00779 0.50241 0.21035 16 2 C 1S -0.01092 0.02579 0.03706 0.01853 -0.09935 17 2S -0.05688 0.15006 0.06738 0.05939 -0.39063 18 2PX -0.04708 0.00033 -0.02214 0.13614 -0.08287 19 2PY -0.03051 0.03629 -0.18863 0.13466 0.16755 20 2PZ 0.01883 0.01674 0.07638 -0.03252 -0.02692 21 3S 0.86247 -0.92171 -1.08950 -0.96684 4.55917 22 3PX -0.39661 0.51278 0.43119 0.56963 -1.70902 23 3PY -0.17464 0.06121 -0.50629 0.02470 1.48052 24 3PZ -0.00453 0.09887 0.11809 0.02013 -0.32030 25 4XX 0.17983 -0.25901 0.23058 -0.25888 0.17662 26 4YY -0.03197 0.02759 -0.39489 0.12064 0.50393 27 4ZZ -0.12613 0.26801 0.20196 0.10589 -0.68177 28 4XY 0.02838 0.04074 -0.23701 -0.04873 -0.28771 29 4XZ -0.08214 -0.27789 -0.08082 0.31555 0.10672 30 4YZ 0.05100 -0.19243 -0.00626 0.50469 -0.20996 31 3 C 1S 0.01670 -0.06061 0.03107 -0.05011 0.04449 32 2S 0.10278 -0.20297 -0.02823 -0.21019 0.21849 33 2PX -0.01383 -0.04348 0.26950 0.02340 -0.13319 34 2PY -0.02997 0.06275 -0.05848 0.05797 -0.03858 35 2PZ -0.02551 -0.06602 0.05085 0.05646 -0.01006 36 3S -0.82066 2.01733 -0.17049 1.75324 -2.67964 37 3PX -0.47655 -0.25576 0.20611 0.05340 -0.29635 38 3PY -0.61365 0.79501 0.07440 0.95365 -1.37062 39 3PZ 0.04421 -0.15512 0.04186 -0.06394 0.07596 40 4XX -0.01024 0.05882 -0.09694 0.11883 0.00127 41 4YY -0.12412 0.41763 0.05840 0.15888 -0.25088 42 4ZZ 0.09980 -0.50344 0.13094 -0.29117 0.33025 43 4XY -0.02087 -0.21996 0.05989 0.08887 -0.19933 44 4XZ 0.02397 -0.13910 -0.35792 0.54801 -0.06481 45 4YZ -0.17289 -0.24540 0.04555 0.06145 0.03978 46 4 C 1S 0.01665 -0.06075 -0.03089 -0.05007 -0.04447 47 2S 0.10044 -0.20286 0.02828 -0.21040 -0.21825 48 2PX -0.01466 -0.04421 -0.26914 0.02452 0.13343 49 2PY 0.03065 -0.06334 -0.06021 -0.05760 -0.03750 50 2PZ 0.02570 0.06624 0.05043 -0.05661 -0.00996 51 3S -0.82003 2.01808 0.16508 1.75450 2.67851 52 3PX -0.47915 -0.25016 -0.20643 0.06191 0.30677 53 3PY 0.60590 -0.79655 0.07424 -0.95421 -1.36720 54 3PZ -0.04267 0.15508 0.04127 0.06368 0.07589 55 4XX -0.00720 0.05649 0.09574 0.11971 0.00178 56 4YY -0.12715 0.42036 -0.05875 0.15799 0.24770 57 4ZZ 0.09944 -0.50421 -0.12929 -0.29109 -0.33020 58 4XY 0.01804 0.21699 0.06078 -0.08958 -0.20125 59 4XZ -0.01932 0.13984 -0.35932 -0.54784 -0.06384 60 4YZ -0.17316 -0.24442 -0.04725 0.05724 -0.04050 61 5 H 1S -0.06419 0.16527 0.16248 0.06028 0.26598 62 2S 0.07530 -0.13119 0.10124 -0.14111 -0.55695 63 6 H 1S -0.06623 0.16456 -0.16302 0.06037 -0.26612 64 2S 0.07662 -0.13182 -0.10091 -0.14056 0.55709 65 7 H 1S -0.01169 -0.30518 -0.00052 -0.06823 0.13935 66 2S -0.17455 0.25787 0.03702 0.25980 -0.25065 67 8 H 1S -0.00907 -0.30520 0.00153 -0.06838 -0.13928 68 2S -0.17386 0.25768 -0.03753 0.26001 0.25026 69 9 C 1S -0.00114 0.04194 0.03233 0.02562 0.04409 70 2S -0.06152 0.11249 -0.05898 0.16552 0.13617 71 2PX 0.02540 -0.10760 -0.08990 -0.09166 -0.06181 72 2PY 0.05162 -0.03700 0.04348 -0.12005 0.11804 73 2PZ 0.00826 0.04714 0.06198 0.01825 0.03561 74 3S -0.00174 -1.12406 -0.44690 -0.84739 -1.92632 75 3PX 0.30173 -0.61975 -0.26075 -0.51380 -0.36948 76 3PY -0.38263 -0.23403 -0.15338 0.04140 0.54708 77 3PZ 0.40568 0.25489 0.00732 -0.06221 0.35192 78 4XX -0.20978 -0.40126 -0.16130 -0.20630 0.14761 79 4YY -0.24767 0.17273 -0.14565 -0.01200 -0.25372 80 4ZZ 0.46514 0.27084 0.41024 0.22358 0.16914 81 4XY 0.22014 -0.09932 -0.55693 -0.12178 0.02799 82 4XZ -0.47078 0.13548 -0.05867 -0.02500 0.04077 83 4YZ 0.34234 0.06230 -0.13921 -0.06343 -0.21267 84 10 H 1S -0.40533 -0.08184 -0.17943 -0.02641 0.00600 85 2S 0.02603 -0.00329 0.11065 0.09854 -0.02339 86 11 H 1S 0.48672 0.09972 -0.13963 -0.00085 0.01882 87 2S 0.05003 -0.08286 0.07014 -0.11568 0.08878 88 12 C 1S -0.00082 0.04181 -0.03244 0.02566 -0.04407 89 2S -0.06174 0.11277 0.05896 0.16521 -0.13644 90 2PX 0.02544 -0.10745 0.08980 -0.09284 0.06076 91 2PY -0.05213 0.03622 0.04425 0.11944 0.11845 92 2PZ -0.00901 -0.04690 0.06216 -0.01836 0.03564 93 3S -0.00598 -1.12248 0.44942 -0.84684 1.92666 94 3PX 0.29728 -0.62029 0.26325 -0.51395 0.36507 95 3PY 0.38335 0.22844 -0.15224 -0.04434 0.55030 96 3PZ -0.40790 -0.25489 0.00848 0.06238 0.35160 97 4XX -0.21119 -0.40165 0.17014 -0.20855 -0.14796 98 4YY -0.25268 0.17441 0.13722 -0.01020 0.25410 99 4ZZ 0.47230 0.26913 -0.41087 0.22427 -0.16905 100 4XY -0.22438 0.09165 -0.55703 0.12133 0.02417 101 4XZ 0.46800 -0.13623 -0.05902 0.02545 0.03893 102 4YZ 0.34396 0.06154 0.13825 -0.06310 0.21323 103 13 H 1S -0.40898 -0.08104 0.17977 -0.02676 -0.00605 104 2S 0.02664 -0.00362 -0.11048 0.09879 0.02312 105 14 H 1S 0.48934 0.10035 0.13933 -0.00113 -0.01879 106 2S 0.04873 -0.08312 -0.07015 -0.11555 -0.08863 96 97 98 99 100 V V V V V Eigenvalues -- 2.67927 2.69190 2.74443 2.94600 3.17495 1 1 C 1S -0.04299 0.02465 0.02477 0.00566 -0.06886 2 2S -0.17519 -0.14684 -0.12653 0.13336 0.12440 3 2PX -0.12361 0.37686 0.23984 -0.30404 -0.09627 4 2PY 0.13729 -0.31655 -0.01263 0.35871 -0.04113 5 2PZ 0.01322 0.00263 -0.03286 -0.01327 0.02561 6 3S 2.09030 -0.94672 -1.05542 -0.01340 2.08207 7 3PX -1.34339 0.45562 0.44210 -0.83164 -0.83493 8 3PY -0.05175 -0.18279 -0.47634 1.51468 -0.76367 9 3PZ 0.14143 -0.05049 -0.03207 -0.18307 0.17192 10 4XX 0.44022 -0.12982 -0.52524 0.62683 -0.35404 11 4YY -0.18193 -0.17719 0.26307 -0.52006 0.48148 12 4ZZ -0.31617 0.25054 0.17402 -0.05173 -0.32928 13 4XY -0.19992 0.44730 0.15441 -0.51434 -0.64756 14 4XZ -0.11675 0.06864 0.11402 0.02411 0.09539 15 4YZ 0.03413 -0.15420 -0.01983 0.11147 -0.10098 16 2 C 1S 0.04311 0.02447 0.02479 -0.00566 0.06885 17 2S 0.17444 -0.14755 -0.12663 -0.13335 -0.12435 18 2PX 0.12436 0.37351 0.23996 0.30117 0.09654 19 2PY 0.14009 0.31850 0.01483 0.36124 -0.04042 20 2PZ 0.01320 -0.00271 0.03290 -0.01332 0.02561 21 3S -2.09456 -0.93776 -1.05596 0.01359 -2.08205 22 3PX 1.34579 0.44757 0.43911 0.81939 0.84104 23 3PY -0.04041 0.18527 0.48058 1.52120 -0.75687 24 3PZ 0.14139 0.04983 0.03201 -0.18323 0.17156 25 4XX -0.43736 -0.12081 -0.52354 -0.61952 0.36314 26 4YY 0.17765 -0.18510 0.26120 0.51269 -0.49046 27 4ZZ 0.31749 0.24913 0.17429 0.05173 0.32915 28 4XY -0.20803 -0.44566 -0.16232 -0.52507 -0.63964 29 4XZ -0.11672 -0.06670 -0.11381 0.02513 0.09442 30 4YZ -0.03616 -0.15431 -0.02093 -0.11122 0.10196 31 3 C 1S -0.05556 -0.04853 0.01035 -0.00075 -0.04236 32 2S -0.03621 0.17426 0.02905 0.20471 0.07120 33 2PX 0.14494 0.26377 0.33589 0.40653 0.19693 34 2PY 0.20001 0.20006 0.08068 0.19739 0.08714 35 2PZ -0.01236 -0.01304 0.02648 0.02099 0.00513 36 3S 2.47469 1.08482 0.24904 0.62013 1.60264 37 3PX 0.07531 0.46247 1.06731 1.32670 -0.20670 38 3PY 0.93378 0.43658 0.05017 -0.00809 0.79230 39 3PZ -0.17292 -0.04044 0.09407 0.26723 -0.12194 40 4XX 0.20925 0.68974 -0.21222 0.12213 0.60761 41 4YY 0.20282 -0.40790 0.35988 0.06073 -0.49078 42 4ZZ -0.37082 -0.37062 -0.02440 -0.08762 -0.19474 43 4XY 0.02971 0.36910 0.71385 0.67312 -0.02672 44 4XZ 0.01054 -0.02251 -0.13985 -0.04629 0.16760 45 4YZ -0.12037 0.02320 -0.00500 0.10204 0.02331 46 4 C 1S 0.05526 -0.04886 0.01040 0.00074 0.04237 47 2S 0.03706 0.17431 0.02887 -0.20467 -0.07119 48 2PX -0.14548 0.26602 0.33625 -0.40806 -0.19769 49 2PY 0.19777 -0.19915 -0.07770 0.19410 0.08559 50 2PZ -0.01217 0.01312 -0.02647 0.02103 0.00521 51 3S -2.46825 1.09757 0.24744 -0.62025 -1.60284 52 3PX -0.08154 0.46657 1.06760 -1.32677 0.20043 53 3PY 0.93050 -0.43731 -0.04125 -0.01879 0.79395 54 3PZ -0.17232 0.04126 -0.09421 0.26730 -0.12195 55 4XX -0.20536 0.69605 -0.20259 -0.13129 -0.60728 56 4YY -0.20513 -0.41192 0.34979 -0.05154 0.49039 57 4ZZ 0.36860 -0.37279 -0.02400 0.08758 0.19482 58 4XY 0.02869 -0.35909 -0.71899 0.67243 -0.03684 59 4XZ 0.00972 0.02203 0.13960 -0.04539 0.16778 60 4YZ 0.12041 0.02272 -0.00377 -0.10241 -0.02202 61 5 H 1S -0.07245 -0.08602 0.15648 0.02811 0.29329 62 2S 0.27439 -0.03641 -0.10994 -0.01451 0.08922 63 6 H 1S 0.07176 -0.08649 0.15640 -0.02816 -0.29329 64 2S -0.27438 -0.03521 -0.10998 0.01446 -0.08917 65 7 H 1S -0.14689 0.20021 -0.17538 -0.03472 0.22475 66 2S 0.24607 -0.02061 0.08351 -0.02731 0.03534 67 8 H 1S 0.14823 0.19941 -0.17527 0.03481 -0.22478 68 2S -0.24628 -0.01936 0.08336 0.02732 -0.03533 69 9 C 1S 0.02145 0.01291 -0.04017 0.00247 -0.04097 70 2S -0.13798 -0.05092 0.06139 -0.00513 -0.03385 71 2PX 0.09971 -0.07698 0.18112 -0.12259 0.11853 72 2PY 0.24729 -0.08488 0.09350 -0.14752 0.06082 73 2PZ 0.05281 0.02001 -0.04117 -0.00251 -0.03271 74 3S 0.26408 -0.13142 0.78671 -0.30388 1.33139 75 3PX 0.54651 -0.08447 0.40394 -0.47973 0.35096 76 3PY 0.71950 0.07984 0.28956 -0.69290 0.00673 77 3PZ 0.03571 -0.11130 -0.15959 -0.06761 -0.17210 78 4XX 0.56355 0.12042 0.18155 -0.33408 -0.04436 79 4YY -0.60412 -0.17917 -0.07295 0.32253 0.07034 80 4ZZ 0.13413 0.13016 -0.18101 0.00166 -0.12531 81 4XY 0.09905 -0.17996 0.34468 -0.15176 0.35418 82 4XZ -0.09790 0.11213 -0.20257 0.08833 -0.04015 83 4YZ -0.35649 0.18100 -0.05427 0.18055 -0.00548 84 10 H 1S -0.06635 -0.01494 0.01272 0.03120 -0.01736 85 2S 0.02656 0.05392 0.02061 0.00326 -0.02259 86 11 H 1S -0.10372 -0.08760 0.07730 0.01835 0.04303 87 2S -0.03947 0.02029 0.02453 -0.00973 -0.14321 88 12 C 1S -0.02132 0.01306 -0.04025 -0.00246 0.04094 89 2S 0.13752 -0.05136 0.06137 0.00514 0.03403 90 2PX -0.10248 -0.07703 0.18176 0.12377 -0.11896 91 2PY 0.24708 0.08277 -0.09164 -0.14653 0.05990 92 2PZ 0.05261 -0.02027 0.04131 -0.00252 -0.03272 93 3S -0.26606 -0.13172 0.78815 0.30366 -1.33132 94 3PX -0.55351 -0.08096 0.40585 0.48535 -0.35084 95 3PY 0.71511 -0.08510 -0.28501 -0.68908 0.00392 96 3PZ 0.03601 0.11079 0.16003 -0.06718 -0.17219 97 4XX -0.56442 0.12153 0.18532 0.33613 0.03943 98 4YY 0.60452 -0.18013 -0.07666 -0.32454 -0.06549 99 4ZZ -0.13315 0.13050 -0.18125 -0.00167 0.12520 100 4XY 0.08953 0.18179 -0.34248 -0.14551 0.35522 101 4XZ -0.10206 -0.11317 0.20293 0.08990 -0.04024 102 4YZ 0.35696 0.17807 -0.05208 -0.17990 0.00529 103 13 H 1S 0.06633 -0.01490 0.01277 -0.03113 0.01736 104 2S -0.02642 0.05389 0.02057 -0.00308 0.02260 105 14 H 1S 0.10304 -0.08811 0.07747 -0.01838 -0.04308 106 2S 0.03958 0.02016 0.02450 0.00971 0.14324 101 102 103 104 105 V V V V V Eigenvalues -- 4.09918 4.16097 4.17206 4.37325 4.38661 1 1 C 1S -0.27955 0.13944 0.17564 0.08589 0.24328 2 2S 1.84301 -0.91108 -0.92821 -0.44227 -1.43536 3 2PX -0.00384 0.10384 -0.15591 -0.14730 -0.11620 4 2PY -0.04556 -0.14477 0.06758 0.10104 -0.06303 5 2PZ 0.00595 0.00228 0.00577 0.00670 0.03075 6 3S 0.62368 -0.41125 -0.88268 -0.78080 -1.70036 7 3PX 0.03352 0.00574 0.25744 0.25153 0.31302 8 3PY 0.02311 0.16209 -0.04516 -0.03254 0.16349 9 3PZ -0.00448 -0.00366 -0.04081 -0.03649 -0.05837 10 4XX -1.12462 0.42621 0.75070 0.44808 1.00339 11 4YY -0.99202 0.60541 0.59664 0.35800 1.16161 12 4ZZ -1.07987 0.55415 0.67186 0.29769 0.90406 13 4XY -0.00465 0.05541 -0.08034 -0.12127 -0.10996 14 4XZ 0.00995 -0.00116 -0.00363 -0.01650 0.01270 15 4YZ -0.02032 -0.02239 0.02352 0.01153 -0.02998 16 2 C 1S -0.27958 -0.13891 0.17605 0.08548 -0.24341 17 2S 1.84323 0.90824 -0.93094 -0.43980 1.43593 18 2PX -0.00423 -0.10308 -0.15510 -0.14630 0.11694 19 2PY 0.04551 -0.14578 -0.06843 -0.10233 -0.06193 20 2PZ -0.00590 0.00228 -0.00577 -0.00663 0.03076 21 3S 0.62364 0.40869 -0.88338 -0.77850 1.70168 22 3PX 0.03379 -0.00634 0.25680 0.25104 -0.31481 23 3PY -0.02287 0.16217 0.04692 0.03483 0.16093 24 3PZ 0.00441 -0.00352 0.04075 0.03640 -0.05846 25 4XX -1.12480 -0.42476 0.75086 0.44471 -1.00250 26 4YY -0.99209 -0.60283 0.59962 0.35770 -1.16368 27 4ZZ -1.07998 -0.55210 0.67345 0.29619 -0.90449 28 4XY 0.00344 0.05730 0.08165 0.12188 -0.10868 29 4XZ -0.00975 -0.00134 0.00339 0.01641 0.01247 30 4YZ -0.02041 0.02243 0.02347 0.01168 0.03005 31 3 C 1S -0.15431 -0.29782 -0.14978 -0.26759 0.05014 32 2S 1.08330 1.85386 0.85470 1.52946 -0.18318 33 2PX 0.09396 0.00874 -0.16043 -0.03627 0.17055 34 2PY 0.06823 -0.04944 -0.06669 -0.14322 0.07414 35 2PZ -0.00086 0.01150 -0.00392 0.01664 0.01551 36 3S 0.22252 0.87107 0.68095 1.81903 -0.47981 37 3PX -0.00207 0.00440 0.24043 -0.06892 -0.25675 38 3PY -0.02917 0.03280 0.14554 0.44745 -0.17237 39 3PZ -0.01185 -0.00621 -0.02042 -0.08175 -0.02364 40 4XX -0.52955 -1.15465 -0.59041 -1.26176 0.25500 41 4YY -0.60131 -1.15895 -0.61089 -1.03238 0.19272 42 4ZZ -0.59647 -1.15567 -0.54904 -1.00177 0.15839 43 4XY 0.04353 -0.03155 -0.15115 -0.00953 0.14846 44 4XZ 0.00965 -0.00202 0.02223 -0.02887 -0.01496 45 4YZ -0.00277 0.00703 -0.03440 0.01914 -0.00302 46 4 C 1S -0.15425 0.29745 -0.15059 -0.26765 -0.04968 47 2S 1.08295 -1.85178 0.85967 1.52966 0.18060 48 2PX 0.09451 -0.00881 -0.16091 -0.03772 -0.17108 49 2PY -0.06748 -0.04932 0.06551 0.14302 0.07252 50 2PZ 0.00087 0.01150 0.00391 -0.01656 0.01554 51 3S 0.22210 -0.86921 0.68371 1.81941 0.47660 52 3PX -0.00223 -0.00405 0.24169 -0.06511 0.25834 53 3PY 0.02930 0.03240 -0.14397 -0.44810 -0.16950 54 3PZ 0.01181 -0.00609 0.02049 0.08154 -0.02383 55 4XX -0.52871 1.15365 -0.59555 -1.26229 -0.25495 56 4YY -0.60172 1.15698 -0.61197 -1.03244 -0.18889 57 4ZZ -0.59624 1.15430 -0.55218 -1.00193 -0.15671 58 4XY -0.04286 -0.03116 0.15140 0.00768 0.14786 59 4XZ -0.00965 -0.00205 -0.02195 0.02870 -0.01495 60 4YZ -0.00283 -0.00714 -0.03456 0.01937 0.00290 61 5 H 1S 0.12886 -0.05306 -0.06413 -0.03161 -0.06769 62 2S -0.24037 0.07153 0.06751 0.04245 0.14263 63 6 H 1S 0.12888 0.05286 -0.06426 -0.03150 0.06775 64 2S -0.24041 -0.07129 0.06779 0.04215 -0.14269 65 7 H 1S 0.07923 0.12066 0.07706 0.08240 -0.02687 66 2S -0.12306 -0.22133 -0.09160 -0.12083 0.00708 67 8 H 1S 0.07923 -0.12048 0.07743 0.08243 0.02673 68 2S -0.12307 0.22110 -0.09215 -0.12085 -0.00690 69 9 C 1S -0.09192 0.10162 -0.27320 0.21518 -0.25010 70 2S 0.56321 -0.44826 1.49031 -1.14758 1.36418 71 2PX 0.04829 -0.04768 -0.01409 0.08863 -0.02139 72 2PY -0.00786 -0.06571 -0.01954 0.02479 0.06168 73 2PZ -0.00274 0.02215 -0.01155 -0.00906 0.02082 74 3S 0.30181 -0.59105 1.05892 -1.36645 1.66103 75 3PX -0.09439 0.02822 -0.00800 -0.27216 -0.00114 76 3PY 0.08576 0.16038 0.09255 -0.05163 -0.12180 77 3PZ -0.07174 -0.04371 0.03906 -0.06524 -0.01078 78 4XX -0.32034 0.24149 -1.00384 0.92883 -0.91271 79 4YY -0.31006 0.37096 -0.91134 0.77915 -1.07376 80 4ZZ -0.35886 0.38215 -1.05772 0.78536 -0.94112 81 4XY 0.04578 -0.07388 0.02968 0.10581 -0.00087 82 4XZ -0.01902 0.03473 -0.02560 -0.04702 -0.00409 83 4YZ 0.00728 0.03462 0.03352 -0.07536 -0.06822 84 10 H 1S 0.06566 -0.01915 0.09785 0.00326 0.02175 85 2S -0.10005 0.17750 -0.32763 0.21272 -0.29357 86 11 H 1S 0.02293 -0.02411 0.08237 -0.04590 0.02852 87 2S -0.15976 0.08177 -0.26742 0.14732 -0.26744 88 12 C 1S -0.09190 -0.10237 -0.27289 0.21558 0.24975 89 2S 0.56318 0.45242 1.48873 -1.14974 -1.36238 90 2PX 0.04823 0.04813 -0.01439 0.08884 0.02074 91 2PY 0.00824 -0.06531 0.01958 -0.02397 0.06190 92 2PZ 0.00278 0.02217 0.01154 0.00911 0.02081 93 3S 0.30138 0.59376 1.05756 -1.36919 -1.65853 94 3PX -0.09394 -0.02947 -0.00692 -0.27262 0.00264 95 3PY -0.08658 0.16009 -0.09277 0.04918 -0.12202 96 3PZ 0.07158 -0.04378 -0.03912 0.06532 -0.01087 97 4XX -0.31968 -0.24330 -1.00262 0.93175 0.91125 98 4YY -0.31060 -0.37449 -0.91057 0.77943 1.07249 99 4ZZ -0.35880 -0.38507 -1.05647 0.78682 0.93986 100 4XY -0.04592 -0.07269 -0.03038 -0.10438 -0.00226 101 4XZ 0.01897 0.03511 0.02526 0.04765 -0.00474 102 4YZ 0.00745 -0.03427 0.03386 -0.07489 0.06832 103 13 H 1S 0.06571 0.01941 0.09769 0.00332 -0.02177 104 2S -0.10016 -0.17830 -0.32718 0.21323 0.29318 105 14 H 1S 0.02296 0.02434 0.08233 -0.04600 -0.02846 106 2S -0.15978 -0.08241 -0.26706 0.14777 0.26714 106 V Eigenvalues -- 4.60248 1 1 C 1S 0.20182 2 2S -1.09493 3 2PX -0.15661 4 2PY -0.02395 5 2PZ 0.01233 6 3S -2.08121 7 3PX 0.55689 8 3PY 0.36394 9 3PZ -0.08346 10 4XX 0.86609 11 4YY 1.01119 12 4ZZ 0.71545 13 4XY -0.14946 14 4XZ 0.00545 15 4YZ -0.04609 16 2 C 1S -0.20180 17 2S 1.09494 18 2PX 0.15676 19 2PY -0.02269 20 2PZ 0.01231 21 3S 2.08120 22 3PX -0.55973 23 3PY 0.35934 24 3PZ -0.08340 25 4XX -0.86399 26 4YY -1.01322 27 4ZZ -0.71538 28 4XY -0.14804 29 4XZ 0.00513 30 4YZ 0.04617 31 3 C 1S 0.16090 32 2S -0.92087 33 2PX 0.09193 34 2PY 0.11594 35 2PZ -0.00894 36 3S -1.89319 37 3PX 0.06419 38 3PY -0.49272 39 3PZ 0.07196 40 4XX 0.91499 41 4YY 0.65589 42 4ZZ 0.57208 43 4XY 0.01995 44 4XZ 0.06603 45 4YZ 0.00242 46 4 C 1S -0.16092 47 2S 0.92105 48 2PX -0.09286 49 2PY 0.11520 50 2PZ -0.00890 51 3S 1.89330 52 3PX -0.06037 53 3PY -0.49314 54 3PZ 0.07185 55 4XX -0.91538 56 4YY -0.65573 57 4ZZ -0.57217 58 4XY 0.01755 59 4XZ 0.06605 60 4YZ -0.00192 61 5 H 1S -0.06615 62 2S 0.04892 63 6 H 1S 0.06614 64 2S -0.04897 65 7 H 1S -0.03560 66 2S 0.08975 67 8 H 1S 0.03561 68 2S -0.08981 69 9 C 1S 0.24734 70 2S -1.28108 71 2PX 0.05889 72 2PY -0.01869 73 2PZ -0.04631 74 3S -2.46053 75 3PX -0.23340 76 3PY 0.19022 77 3PZ 0.16308 78 4XX 0.99204 79 4YY 1.08211 80 4ZZ 0.87866 81 4XY 0.08089 82 4XZ -0.01545 83 4YZ 0.03339 84 10 H 1S 0.03144 85 2S 0.22415 86 11 H 1S 0.00606 87 2S 0.30354 88 12 C 1S -0.24739 89 2S 1.28134 90 2PX -0.05873 91 2PY -0.01919 92 2PZ -0.04631 93 3S 2.46071 94 3PX 0.23177 95 3PY 0.19222 96 3PZ 0.16292 97 4XX -0.99337 98 4YY -1.08115 99 4ZZ -0.87887 100 4XY 0.08172 101 4XZ -0.01517 102 4YZ -0.03349 103 13 H 1S -0.03145 104 2S -0.22430 105 14 H 1S -0.00598 106 2S -0.30353 Density Matrix: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.06340 0.32805 3 2PX 0.00159 -0.00760 0.42461 4 2PY -0.00385 0.00254 -0.00637 0.40683 5 2PZ -0.00006 0.00095 -0.01069 -0.00627 0.33770 6 3S -0.15761 0.24440 0.03507 -0.01783 0.00649 7 3PX -0.01090 0.03468 0.10896 0.00542 0.00524 8 3PY 0.00077 0.00424 -0.00604 0.13534 0.01200 9 3PZ 0.00069 -0.00362 0.01104 0.01580 0.22774 10 4XX -0.01971 0.00164 0.00629 0.01475 -0.00494 11 4YY -0.01714 -0.00339 0.00248 -0.01423 0.00270 12 4ZZ -0.01161 -0.01540 0.00000 -0.00060 0.00118 13 4XY -0.00178 0.00269 0.01802 0.00060 -0.00247 14 4XZ 0.00124 -0.00246 -0.00448 -0.00331 -0.00962 15 4YZ 0.00114 -0.00236 -0.00155 0.00291 0.00391 16 2 C 1S 0.01445 -0.02793 0.00056 0.07194 -0.00987 17 2S -0.02793 0.04796 0.00503 -0.15031 0.02098 18 2PX 0.00114 0.00381 0.00645 -0.00141 -0.00019 19 2PY -0.07193 0.15035 0.00396 -0.30682 0.05566 20 2PZ 0.00987 -0.02098 -0.00022 0.05568 0.08357 21 3S -0.00431 0.03200 -0.05672 -0.13107 0.00621 22 3PX 0.00516 -0.01702 0.04677 -0.02362 0.00713 23 3PY -0.01245 0.03837 0.00457 -0.09807 0.01773 24 3PZ 0.00179 -0.00620 0.00476 0.01725 0.04037 25 4XX 0.00273 -0.00656 -0.00034 0.01115 -0.00169 26 4YY -0.00727 0.01272 -0.00077 -0.00681 0.00399 27 4ZZ 0.00161 -0.00371 0.00089 0.00485 -0.00341 28 4XY -0.00023 -0.00010 0.01198 0.00052 -0.00013 29 4XZ 0.00024 -0.00033 -0.00226 0.00055 0.00014 30 4YZ 0.00148 -0.00265 0.00024 0.00393 0.01128 31 3 C 1S -0.00342 0.00873 -0.00573 -0.01438 0.00024 32 2S 0.00763 -0.01917 0.01161 0.03772 -0.00251 33 2PX 0.00757 -0.02405 0.01401 0.02898 -0.00762 34 2PY 0.01190 -0.03057 0.00927 0.04040 -0.00855 35 2PZ -0.00006 -0.00102 0.00700 -0.00564 -0.02428 36 3S 0.00650 -0.02471 0.07724 0.02217 0.03256 37 3PX 0.00615 -0.01509 0.02991 0.02533 -0.00668 38 3PY 0.00349 -0.01363 0.02553 -0.00731 0.01433 39 3PZ 0.00031 -0.00129 0.00438 -0.00205 -0.04312 40 4XX 0.00136 -0.00262 -0.00044 0.00515 -0.00085 41 4YY -0.00182 0.00417 -0.00053 -0.01033 0.00238 42 4ZZ -0.00012 0.00035 -0.00015 0.00027 -0.00079 43 4XY -0.00100 0.00185 -0.00070 -0.00630 -0.00051 44 4XZ 0.00030 -0.00066 0.00013 0.00186 0.00210 45 4YZ 0.00018 -0.00047 0.00025 0.00127 0.00257 46 4 C 1S 0.01991 -0.03986 0.07489 -0.04229 -0.00069 47 2S -0.03902 0.06850 -0.14760 0.08816 0.00288 48 2PX -0.07192 0.14849 -0.21692 0.15681 0.04358 49 2PY 0.04569 -0.09038 0.15529 -0.05941 0.03087 50 2PZ 0.00329 -0.00744 0.04212 0.03257 0.29781 51 3S -0.00925 0.04335 -0.14945 0.05062 -0.02063 52 3PX -0.01386 0.03596 -0.06052 0.06617 0.03057 53 3PY 0.01015 -0.03310 0.05542 0.00073 0.02952 54 3PZ 0.00083 -0.00117 0.02615 0.02248 0.20964 55 4XX -0.00373 0.00607 0.00573 0.00915 0.00100 56 4YY 0.00121 -0.00324 0.00036 -0.01257 0.00047 57 4ZZ 0.00233 -0.00500 0.00661 -0.00316 -0.00162 58 4XY 0.00468 -0.00958 0.01132 0.00117 -0.00076 59 4XZ 0.00011 -0.00003 -0.00023 0.00031 0.01317 60 4YZ -0.00034 0.00074 -0.00103 0.00050 -0.00643 61 5 H 1S -0.06026 0.11402 0.23332 0.12179 -0.04071 62 2S -0.01289 0.02512 0.21603 0.11100 -0.03565 63 6 H 1S 0.01219 -0.02570 -0.02161 0.04595 -0.00518 64 2S 0.01350 -0.02432 -0.04969 0.08741 -0.01465 65 7 H 1S -0.00825 0.01923 -0.00115 -0.03774 0.00727 66 2S -0.01144 0.02583 -0.00340 -0.07436 0.01541 67 8 H 1S 0.01331 -0.02852 0.02547 -0.03601 0.00419 68 2S 0.01553 -0.02878 0.04090 -0.07953 0.00804 69 9 C 1S -0.00312 0.00693 -0.01295 0.00050 0.00009 70 2S 0.00807 -0.01697 0.03214 -0.00473 -0.00284 71 2PX 0.01531 -0.03963 0.05302 -0.01290 -0.00939 72 2PY 0.00190 -0.00561 0.01060 0.00431 -0.00726 73 2PZ -0.00172 0.00613 -0.01354 -0.00382 -0.03872 74 3S 0.00355 -0.01731 0.06508 0.02817 0.01816 75 3PX 0.00826 -0.02318 0.04456 0.00763 0.01089 76 3PY 0.00379 -0.00733 0.02444 0.00650 -0.01519 77 3PZ -0.00054 0.00401 -0.01844 -0.00320 -0.02332 78 4XX -0.00159 0.00332 -0.00809 0.00398 0.00477 79 4YY 0.00117 -0.00224 0.00470 -0.00136 0.00311 80 4ZZ 0.00005 0.00021 -0.00041 -0.00110 -0.00833 81 4XY 0.00072 -0.00188 0.00288 -0.00147 0.00034 82 4XZ -0.00010 0.00037 0.00152 0.00126 0.01039 83 4YZ -0.00011 0.00005 0.00034 0.00055 0.00402 84 10 H 1S -0.00027 0.00276 -0.00653 -0.00632 -0.05321 85 2S -0.00123 0.00418 -0.01244 -0.01289 -0.07787 86 11 H 1S -0.00639 0.01582 -0.02046 0.01730 0.02845 87 2S -0.00832 0.02026 -0.04005 0.02437 0.04722 88 12 C 1S -0.00323 0.00592 -0.00620 -0.00652 -0.00561 89 2S 0.00580 -0.01251 0.01525 0.01325 0.01831 90 2PX 0.00852 -0.01649 0.00850 0.03238 0.00136 91 2PY 0.00354 -0.00850 0.02543 -0.01513 0.02646 92 2PZ 0.00307 -0.00418 0.00372 0.00494 -0.00479 93 3S 0.01567 -0.02470 0.02001 0.04178 0.00717 94 3PX 0.00529 -0.00748 -0.01060 0.02387 -0.03893 95 3PY 0.00239 -0.00385 0.00807 -0.01441 0.00415 96 3PZ 0.00334 -0.00503 0.00956 0.00280 -0.00819 97 4XX 0.00001 -0.00030 -0.00091 0.00206 -0.00016 98 4YY -0.00012 0.00026 0.00111 -0.00152 0.00125 99 4ZZ -0.00020 0.00012 0.00042 -0.00054 -0.00117 100 4XY 0.00008 -0.00054 0.00064 -0.00173 -0.00223 101 4XZ 0.00031 -0.00062 0.00080 0.00055 0.00016 102 4YZ 0.00023 -0.00038 0.00046 0.00004 0.00081 103 13 H 1S -0.00061 -0.00048 0.00201 -0.00276 -0.00018 104 2S -0.00141 0.00191 -0.00015 -0.01168 -0.03285 105 14 H 1S -0.00143 0.00248 -0.00442 -0.00380 -0.00776 106 2S -0.00243 0.00413 -0.01120 -0.00759 -0.03127 6 7 8 9 10 6 3S 0.21737 7 3PX 0.02861 0.03993 8 3PY -0.00866 0.00083 0.05167 9 3PZ 0.00323 0.00768 0.01434 0.15739 10 4XX 0.00276 0.00187 0.00356 -0.00224 0.00131 11 4YY -0.00200 -0.00037 -0.00360 0.00134 -0.00071 12 4ZZ -0.01051 -0.00143 -0.00031 0.00076 -0.00002 13 4XY 0.00608 0.00357 -0.00016 -0.00073 0.00050 14 4XZ -0.00264 -0.00157 -0.00133 -0.00700 -0.00015 15 4YZ -0.00246 -0.00006 0.00117 0.00353 0.00000 16 2 C 1S -0.00431 0.00506 0.01249 -0.00179 0.00272 17 2S 0.03199 -0.01671 -0.03851 0.00620 -0.00656 18 2PX -0.05777 0.04660 -0.00341 -0.00490 -0.00009 19 2PY 0.13061 0.02479 -0.09791 0.01717 -0.01116 20 2PZ -0.00618 -0.00729 0.01766 0.04038 0.00169 21 3S 0.00316 -0.02447 -0.02710 -0.00701 -0.00833 22 3PX -0.02468 0.01906 -0.00884 0.00542 -0.00041 23 3PY 0.02690 0.00922 -0.02748 0.00407 -0.00454 24 3PZ 0.00701 -0.00548 0.00403 0.01500 0.00079 25 4XX -0.00839 -0.00047 0.00454 -0.00080 0.00038 26 4YY 0.01122 0.00211 -0.00295 0.00230 -0.00017 27 4ZZ -0.00231 0.00071 0.00101 -0.00198 0.00025 28 4XY 0.00441 0.00162 -0.00036 0.00084 0.00019 29 4XZ -0.00190 -0.00014 0.00060 0.00059 -0.00008 30 4YZ -0.00204 0.00021 0.00184 0.00834 -0.00004 31 3 C 1S -0.00020 0.00649 -0.00590 -0.00228 -0.00019 32 2S -0.00608 -0.01070 0.01663 0.00374 0.00084 33 2PX 0.03192 -0.03680 -0.00169 0.00431 0.00127 34 2PY -0.04667 -0.02955 0.04373 -0.00468 0.00093 35 2PZ 0.02355 -0.01044 -0.01134 -0.03396 0.00140 36 3S 0.00393 0.00577 0.01091 0.02885 0.00065 37 3PX 0.00208 -0.00390 0.00295 0.00114 0.00158 38 3PY -0.00973 -0.00587 0.00569 0.00931 0.00004 39 3PZ 0.01261 -0.00800 -0.00689 -0.04234 0.00141 40 4XX -0.00420 -0.00068 0.00278 -0.00029 0.00016 41 4YY 0.00518 0.00129 -0.00497 0.00114 -0.00035 42 4ZZ -0.00008 0.00053 -0.00005 -0.00084 0.00002 43 4XY 0.00435 -0.00213 -0.00215 -0.00061 -0.00023 44 4XZ -0.00015 -0.00034 0.00063 0.00065 0.00005 45 4YZ -0.00016 -0.00030 0.00063 0.00146 0.00004 46 4 C 1S -0.00135 0.00854 -0.00853 0.00148 -0.00322 47 2S 0.02397 -0.03067 0.01878 0.00016 0.00565 48 2PX 0.07093 -0.02972 0.07628 0.02358 -0.00495 49 2PY -0.07867 0.03144 -0.00056 0.02259 -0.00959 50 2PZ 0.00122 0.02021 0.01934 0.20967 -0.00047 51 3S -0.00469 -0.02520 0.00658 -0.01726 0.00304 52 3PX 0.00824 -0.00387 0.03006 0.01969 -0.00131 53 3PY -0.02295 0.00781 0.00481 0.02195 -0.00184 54 3PZ 0.00189 0.01434 0.01565 0.14956 -0.00130 55 4XX 0.00644 0.00209 0.00303 0.00156 0.00068 56 4YY -0.00419 -0.00009 -0.00364 -0.00034 -0.00083 57 4ZZ -0.00258 0.00122 -0.00084 -0.00117 -0.00018 58 4XY -0.00659 0.00201 -0.00064 0.00035 0.00044 59 4XZ 0.00043 0.00010 0.00087 0.00930 -0.00027 60 4YZ 0.00074 -0.00041 0.00000 -0.00416 0.00008 61 5 H 1S 0.10897 0.07093 0.03585 -0.01227 0.01049 62 2S 0.04450 0.05192 0.02974 -0.00846 0.01008 63 6 H 1S -0.06654 0.00545 0.01939 -0.00573 0.00088 64 2S -0.06813 0.00334 0.03279 -0.01096 0.00241 65 7 H 1S 0.03659 0.01380 -0.03124 0.00400 -0.00118 66 2S 0.04029 0.01376 -0.04309 0.00721 -0.00240 67 8 H 1S -0.04136 0.00431 -0.00463 0.00050 -0.00532 68 2S -0.03599 0.00943 -0.01677 0.00168 -0.00747 69 9 C 1S 0.00241 -0.00393 0.00479 -0.00126 -0.00176 70 2S -0.01273 0.01218 -0.00626 0.00094 0.00367 71 2PX -0.02986 0.01007 -0.03811 -0.00354 0.01071 72 2PY 0.02886 -0.01269 0.00320 -0.00550 0.00370 73 2PZ -0.02039 0.00659 0.00512 -0.04354 -0.00264 74 3S -0.00578 0.02197 0.00030 0.01886 0.00609 75 3PX -0.01025 0.00659 -0.01322 0.00862 0.00566 76 3PY 0.00748 -0.00088 0.00387 -0.00931 0.00213 77 3PZ -0.00978 -0.00135 0.00324 -0.02405 -0.00152 78 4XX 0.00338 -0.00231 0.00126 0.00357 0.00025 79 4YY -0.00238 0.00123 -0.00003 0.00269 -0.00020 80 4ZZ -0.00058 0.00019 -0.00022 -0.00687 -0.00024 81 4XY -0.00055 0.00035 -0.00231 0.00036 0.00032 82 4XZ 0.00146 0.00041 0.00152 0.00756 -0.00025 83 4YZ -0.00043 0.00055 -0.00014 0.00269 -0.00007 84 10 H 1S -0.01282 0.00511 0.00148 -0.04802 -0.00124 85 2S -0.00758 -0.00009 -0.00339 -0.06672 -0.00173 86 11 H 1S 0.02574 -0.00804 0.02196 0.02346 -0.00205 87 2S 0.02486 -0.01340 0.02570 0.03406 -0.00258 88 12 C 1S 0.01626 -0.00583 -0.00553 -0.00436 -0.00021 89 2S -0.02529 0.00982 0.00840 0.01385 0.00007 90 2PX -0.06697 0.01623 0.02706 0.00095 0.00096 91 2PY -0.01227 0.00993 -0.01469 0.02336 -0.00133 92 2PZ -0.02936 0.00981 0.01317 0.00247 0.00037 93 3S -0.05045 0.01289 0.02141 0.00861 0.00060 94 3PX -0.03749 0.00511 0.01496 -0.02667 0.00095 95 3PY -0.00402 0.00143 -0.00776 0.00552 -0.00148 96 3PZ -0.01889 0.00753 0.00656 -0.00243 0.00008 97 4XX -0.00016 -0.00127 0.00182 0.00037 0.00005 98 4YY 0.00024 0.00128 -0.00109 0.00137 0.00007 99 4ZZ 0.00176 -0.00041 -0.00101 -0.00182 -0.00007 100 4XY 0.00150 -0.00094 -0.00184 -0.00151 0.00030 101 4XZ -0.00063 -0.00008 0.00007 -0.00050 0.00008 102 4YZ -0.00152 0.00060 0.00007 0.00055 -0.00009 103 13 H 1S 0.01593 -0.00521 -0.00898 -0.00627 -0.00027 104 2S 0.01811 -0.00665 -0.01322 -0.03186 -0.00029 105 14 H 1S 0.01947 -0.00733 -0.00255 -0.00310 0.00081 106 2S 0.02355 -0.01233 -0.00600 -0.01804 0.00151 11 12 13 14 15 11 4YY 0.00129 12 4ZZ 0.00025 0.00088 13 4XY -0.00015 -0.00016 0.00134 14 4XZ 0.00008 0.00011 -0.00026 0.00046 15 4YZ 0.00001 0.00003 -0.00014 -0.00023 0.00063 16 2 C 1S -0.00726 0.00161 0.00032 -0.00025 0.00147 17 2S 0.01272 -0.00371 -0.00008 0.00035 -0.00265 18 2PX -0.00099 0.00093 -0.01198 0.00226 0.00029 19 2PY 0.00681 -0.00484 0.00025 0.00060 -0.00392 20 2PZ -0.00399 0.00341 -0.00007 0.00023 -0.01127 21 3S 0.01115 -0.00231 -0.00460 0.00193 -0.00202 22 3PX 0.00206 0.00072 -0.00164 0.00014 0.00022 23 3PY 0.00296 -0.00100 -0.00044 0.00062 -0.00183 24 3PZ -0.00229 0.00198 0.00086 0.00066 -0.00834 25 4XX -0.00017 0.00025 -0.00020 0.00008 -0.00004 26 4YY -0.00004 -0.00048 -0.00003 -0.00016 0.00001 27 4ZZ -0.00048 0.00024 0.00004 0.00007 0.00010 28 4XY 0.00004 -0.00004 0.00098 -0.00025 0.00004 29 4XZ 0.00015 -0.00007 -0.00025 -0.00004 0.00042 30 4YZ 0.00001 0.00010 -0.00004 -0.00042 0.00049 31 3 C 1S -0.00077 0.00008 -0.00188 0.00038 -0.00004 32 2S 0.00137 -0.00011 0.00392 -0.00070 0.00019 33 2PX 0.00401 -0.00092 0.00620 -0.00217 0.00170 34 2PY 0.00322 -0.00018 0.00583 -0.00039 -0.00150 35 2PZ -0.00302 0.00213 0.00215 0.00319 -0.01307 36 3S 0.00182 0.00062 0.00646 -0.00203 -0.00033 37 3PX 0.00093 -0.00020 0.00274 -0.00117 0.00141 38 3PY 0.00154 0.00030 0.00298 -0.00059 -0.00119 39 3PZ -0.00248 0.00148 0.00166 0.00311 -0.00974 40 4XX 0.00007 0.00004 -0.00016 0.00000 0.00011 41 4YY 0.00009 -0.00010 -0.00009 0.00002 -0.00008 42 4ZZ -0.00016 0.00005 -0.00015 0.00006 -0.00006 43 4XY 0.00039 -0.00013 0.00028 -0.00002 -0.00011 44 4XZ -0.00015 0.00013 0.00003 0.00006 -0.00047 45 4YZ -0.00005 0.00006 0.00005 -0.00006 -0.00020 46 4 C 1S 0.00090 0.00220 0.00489 0.00001 -0.00040 47 2S -0.00321 -0.00471 -0.00943 -0.00011 0.00095 48 2PX -0.00221 -0.00539 -0.00967 0.00018 0.00140 49 2PY 0.01416 0.00406 -0.00142 0.00050 -0.00015 50 2PZ 0.00059 0.00051 0.00096 -0.01134 0.00823 51 3S -0.00210 -0.00329 -0.01128 0.00127 0.00181 52 3PX -0.00120 -0.00111 -0.00341 -0.00048 0.00101 53 3PY 0.00410 0.00136 0.00023 -0.00074 -0.00008 54 3PZ 0.00137 0.00001 0.00008 -0.00788 0.00674 55 4XX -0.00066 -0.00025 0.00061 -0.00027 0.00005 56 4YY 0.00101 0.00012 -0.00045 0.00022 -0.00007 57 4ZZ 0.00008 0.00031 0.00042 0.00003 -0.00007 58 4XY -0.00008 0.00035 0.00043 -0.00011 0.00010 59 4XZ 0.00016 0.00003 -0.00010 -0.00032 0.00019 60 4YZ -0.00011 -0.00005 0.00006 0.00020 -0.00004 61 5 H 1S -0.00495 -0.00570 0.01276 -0.00380 -0.00137 62 2S -0.00443 -0.00198 0.01226 -0.00328 -0.00084 63 6 H 1S 0.00142 0.00084 -0.00773 0.00165 -0.00074 64 2S -0.00241 0.00113 -0.00793 0.00177 0.00000 65 7 H 1S -0.00088 -0.00009 -0.00169 0.00022 -0.00005 66 2S 0.00013 -0.00030 -0.00205 0.00029 -0.00020 67 8 H 1S 0.00872 0.00072 -0.00523 0.00135 -0.00040 68 2S 0.00941 0.00122 -0.00326 0.00143 -0.00056 69 9 C 1S 0.00119 -0.00015 -0.00088 0.00044 -0.00045 70 2S -0.00204 0.00032 0.00181 -0.00098 0.00102 71 2PX -0.00542 -0.00005 0.00347 -0.00244 0.00071 72 2PY -0.00293 0.00037 0.00213 -0.00052 -0.00097 73 2PZ 0.00142 0.00087 -0.00100 -0.00052 -0.00032 74 3S -0.00414 0.00041 0.00387 -0.00248 0.00148 75 3PX -0.00315 0.00045 0.00312 -0.00164 -0.00085 76 3PY -0.00128 0.00027 0.00189 -0.00013 -0.00035 77 3PZ 0.00088 0.00026 -0.00078 0.00004 -0.00006 78 4XX -0.00035 -0.00019 -0.00023 -0.00013 0.00015 79 4YY 0.00035 0.00006 -0.00002 -0.00003 0.00008 80 4ZZ 0.00009 0.00009 -0.00002 0.00023 -0.00023 81 4XY 0.00001 -0.00001 0.00002 -0.00016 0.00012 82 4XZ 0.00015 0.00003 0.00003 -0.00029 0.00021 83 4YZ 0.00004 0.00000 -0.00001 -0.00015 0.00014 84 10 H 1S 0.00042 0.00069 -0.00029 0.00065 -0.00097 85 2S 0.00055 0.00081 -0.00052 0.00223 -0.00306 86 11 H 1S 0.00012 -0.00017 -0.00049 0.00036 0.00011 87 2S 0.00003 -0.00021 -0.00120 0.00009 -0.00039 88 12 C 1S -0.00011 -0.00043 0.00010 0.00001 -0.00021 89 2S 0.00027 0.00045 -0.00043 -0.00012 0.00048 90 2PX -0.00123 0.00054 -0.00070 0.00084 0.00006 91 2PY 0.00232 -0.00019 0.00068 -0.00016 0.00046 92 2PZ 0.00042 -0.00036 -0.00061 -0.00057 0.00147 93 3S 0.00053 0.00064 -0.00157 0.00003 0.00155 94 3PX -0.00119 0.00013 -0.00123 0.00161 -0.00001 95 3PY 0.00193 -0.00018 0.00041 0.00025 0.00035 96 3PZ 0.00053 -0.00008 -0.00050 -0.00004 0.00078 97 4XX 0.00009 -0.00007 0.00019 -0.00011 0.00020 98 4YY -0.00009 -0.00002 -0.00008 -0.00004 0.00015 99 4ZZ -0.00002 0.00011 0.00003 0.00010 -0.00037 100 4XY -0.00011 -0.00003 0.00020 -0.00005 -0.00006 101 4XZ -0.00012 0.00009 0.00012 0.00010 -0.00042 102 4YZ 0.00012 0.00000 -0.00002 -0.00008 0.00019 103 13 H 1S -0.00025 0.00061 0.00046 0.00068 -0.00216 104 2S -0.00048 0.00076 0.00063 0.00180 -0.00402 105 14 H 1S -0.00003 -0.00036 0.00042 -0.00079 0.00103 106 2S -0.00044 -0.00075 0.00110 -0.00035 0.00125 16 17 18 19 20 16 2 C 1S 2.05262 17 2S -0.06340 0.32805 18 2PX 0.00156 -0.00758 0.42452 19 2PY 0.00386 -0.00261 0.00652 0.40694 20 2PZ 0.00006 -0.00095 0.01073 -0.00618 0.33769 21 3S -0.15762 0.24441 0.03491 0.01811 -0.00652 22 3PX -0.01089 0.03471 0.10894 -0.00562 -0.00522 23 3PY -0.00086 -0.00396 0.00583 0.13534 0.01193 24 3PZ -0.00069 0.00362 -0.01109 0.01568 0.22776 25 4XX -0.01973 0.00168 0.00666 -0.01470 0.00497 26 4YY -0.01712 -0.00342 0.00211 0.01426 -0.00274 27 4ZZ -0.01161 -0.01540 -0.00001 0.00060 -0.00118 28 4XY 0.00176 -0.00265 -0.01798 0.00018 -0.00240 29 4XZ -0.00124 0.00247 0.00450 -0.00324 -0.00960 30 4YZ 0.00113 -0.00233 -0.00148 -0.00296 -0.00399 31 3 C 1S 0.01991 -0.03986 0.07454 0.04289 0.00067 32 2S -0.03902 0.06850 -0.14688 -0.08935 -0.00285 33 2PX -0.07155 0.14777 -0.21443 -0.15806 -0.04378 34 2PY -0.04627 0.09157 -0.15651 -0.06193 0.03057 35 2PZ -0.00330 0.00747 -0.04223 0.03221 0.29783 36 3S -0.00925 0.04334 -0.14901 -0.05182 0.02074 37 3PX -0.01378 0.03569 -0.05957 -0.06664 -0.03077 38 3PY -0.01026 0.03338 -0.05588 -0.00025 0.02935 39 3PZ -0.00085 0.00120 -0.02622 0.02225 0.20965 40 4XX -0.00366 0.00594 0.00596 -0.00912 -0.00098 41 4YY 0.00114 -0.00310 0.00011 0.01259 -0.00048 42 4ZZ 0.00233 -0.00500 0.00659 0.00322 0.00162 43 4XY -0.00472 0.00967 -0.01128 0.00087 -0.00077 44 4XZ -0.00010 0.00002 0.00024 0.00032 0.01312 45 4YZ -0.00034 0.00074 -0.00102 -0.00051 0.00653 46 4 C 1S -0.00342 0.00873 -0.00585 0.01433 -0.00023 47 2S 0.00763 -0.01916 0.01191 -0.03762 0.00250 48 2PX 0.00767 -0.02430 0.01432 -0.02919 0.00767 49 2PY -0.01183 0.03037 -0.00949 0.04009 -0.00848 50 2PZ 0.00006 0.00100 -0.00697 -0.00571 -0.02427 51 3S 0.00650 -0.02470 0.07738 -0.02153 -0.03257 52 3PX 0.00618 -0.01521 0.03033 -0.02503 0.00656 53 3PY -0.00344 0.01350 -0.02521 -0.00772 0.01438 54 3PZ -0.00030 0.00128 -0.00439 -0.00210 -0.04311 55 4XX 0.00135 -0.00260 -0.00041 -0.00506 0.00085 56 4YY -0.00180 0.00415 -0.00060 0.01024 -0.00239 57 4ZZ -0.00012 0.00035 -0.00015 -0.00027 0.00079 58 4XY 0.00103 -0.00191 0.00075 -0.00644 -0.00048 59 4XZ -0.00030 0.00066 -0.00015 0.00187 0.00212 60 4YZ 0.00018 -0.00047 0.00026 -0.00125 -0.00255 61 5 H 1S 0.01219 -0.02570 -0.02123 -0.04613 0.00519 62 2S 0.01350 -0.02432 -0.04898 -0.08780 0.01470 63 6 H 1S -0.06026 0.11402 0.23431 -0.11991 0.04057 64 2S -0.01289 0.02512 0.21694 -0.10925 0.03555 65 7 H 1S 0.01331 -0.02852 0.02518 0.03621 -0.00420 66 2S 0.01553 -0.02877 0.04026 0.07986 -0.00805 67 8 H 1S -0.00825 0.01923 -0.00145 0.03773 -0.00728 68 2S -0.01144 0.02583 -0.00401 0.07434 -0.01541 69 9 C 1S -0.00323 0.00592 -0.00625 0.00647 0.00562 70 2S 0.00580 -0.01250 0.01534 -0.01312 -0.01832 71 2PX 0.00855 -0.01655 0.00896 -0.03218 -0.00156 72 2PY -0.00347 0.00837 -0.02522 -0.01558 0.02649 73 2PZ -0.00307 0.00418 -0.00376 0.00492 -0.00477 74 3S 0.01568 -0.02471 0.02036 -0.04163 -0.00718 75 3PX 0.00531 -0.00751 -0.01030 -0.02385 0.03890 76 3PY -0.00235 0.00379 -0.00805 -0.01465 0.00450 77 3PZ -0.00334 0.00503 -0.00959 0.00273 -0.00816 78 4XX 0.00001 -0.00031 -0.00088 -0.00205 0.00018 79 4YY -0.00012 0.00027 0.00109 0.00150 -0.00128 80 4ZZ -0.00020 0.00012 0.00042 0.00054 0.00117 81 4XY -0.00007 0.00054 -0.00065 -0.00176 -0.00221 82 4XZ -0.00032 0.00063 -0.00081 0.00054 0.00016 83 4YZ 0.00023 -0.00038 0.00046 -0.00003 -0.00081 84 10 H 1S -0.00061 -0.00048 0.00198 0.00278 0.00019 85 2S -0.00141 0.00192 -0.00022 0.01169 0.03285 86 11 H 1S -0.00143 0.00247 -0.00445 0.00376 0.00775 87 2S -0.00243 0.00412 -0.01123 0.00747 0.03125 88 12 C 1S -0.00312 0.00694 -0.01295 -0.00061 -0.00009 89 2S 0.00807 -0.01698 0.03210 0.00498 0.00283 90 2PX 0.01533 -0.03967 0.05299 0.01329 0.00944 91 2PY -0.00177 0.00530 -0.01021 0.00433 -0.00718 92 2PZ 0.00172 -0.00614 0.01356 -0.00370 -0.03872 93 3S 0.00356 -0.01732 0.06526 -0.02762 -0.01816 94 3PX 0.00829 -0.02324 0.04479 -0.00731 -0.01077 95 3PY -0.00373 0.00716 -0.02416 0.00625 -0.01530 96 3PZ 0.00055 -0.00402 0.01847 -0.00305 -0.02332 97 4XX -0.00158 0.00330 -0.00802 -0.00403 -0.00478 98 4YY 0.00116 -0.00221 0.00464 0.00138 -0.00310 99 4ZZ 0.00005 0.00021 -0.00041 0.00110 0.00834 100 4XY -0.00075 0.00193 -0.00299 -0.00154 0.00033 101 4XZ 0.00010 -0.00037 -0.00152 0.00125 0.01041 102 4YZ -0.00010 0.00004 0.00033 -0.00054 -0.00394 103 13 H 1S -0.00026 0.00275 -0.00654 0.00627 0.05323 104 2S -0.00122 0.00417 -0.01247 0.01279 0.07790 105 14 H 1S -0.00639 0.01582 -0.02035 -0.01745 -0.02842 106 2S -0.00833 0.02027 -0.03989 -0.02468 -0.04719 21 22 23 24 25 21 3S 0.21737 22 3PX 0.02854 0.03993 23 3PY 0.00889 -0.00091 0.05166 24 3PZ -0.00324 -0.00769 0.01425 0.15741 25 4XX 0.00285 0.00195 -0.00354 0.00225 0.00132 26 4YY -0.00208 -0.00045 0.00359 -0.00135 -0.00072 27 4ZZ -0.01052 -0.00144 0.00029 -0.00075 -0.00002 28 4XY -0.00604 -0.00355 -0.00025 -0.00069 -0.00050 29 4XZ 0.00265 0.00157 -0.00130 -0.00697 0.00016 30 4YZ -0.00243 -0.00004 -0.00118 -0.00359 0.00000 31 3 C 1S -0.00135 0.00847 0.00859 -0.00149 -0.00315 32 2S 0.02397 -0.03052 -0.01902 -0.00015 0.00551 33 2PX 0.07030 -0.02886 -0.07651 -0.02379 -0.00517 34 2PY 0.07925 -0.03166 -0.00143 0.02242 0.00957 35 2PZ -0.00121 -0.02020 0.01914 0.20968 0.00046 36 3S -0.00470 -0.02513 -0.00677 0.01731 0.00288 37 3PX 0.00805 -0.00358 -0.03012 -0.01986 -0.00137 38 3PY 0.02302 -0.00786 0.00451 0.02183 0.00182 39 3PZ -0.00187 -0.01434 0.01550 0.14957 0.00130 40 4XX 0.00635 0.00214 -0.00300 -0.00156 0.00070 41 4YY -0.00409 -0.00015 0.00363 0.00034 -0.00084 42 4ZZ -0.00258 0.00121 0.00085 0.00117 -0.00017 43 4XY 0.00669 -0.00198 -0.00072 0.00033 -0.00043 44 4XZ -0.00044 -0.00010 0.00087 0.00927 0.00027 45 4YZ 0.00074 -0.00041 0.00000 0.00424 0.00008 46 4 C 1S -0.00021 0.00645 0.00595 0.00228 -0.00022 47 2S -0.00607 -0.01057 -0.01671 -0.00373 0.00090 48 2PX 0.03153 -0.03704 0.00105 -0.00426 0.00137 49 2PY 0.04691 0.02891 0.04398 -0.00474 -0.00100 50 2PZ -0.02356 0.01047 -0.01123 -0.03396 -0.00143 51 3S 0.00394 0.00583 -0.01086 -0.02884 0.00074 52 3PX 0.00199 -0.00392 -0.00303 -0.00120 0.00162 53 3PY 0.00974 0.00580 0.00571 0.00929 -0.00007 54 3PZ -0.01263 0.00800 -0.00681 -0.04234 -0.00143 55 4XX -0.00414 -0.00069 -0.00276 0.00030 0.00016 56 4YY 0.00512 0.00128 0.00495 -0.00116 -0.00035 57 4ZZ -0.00008 0.00053 0.00006 0.00084 0.00002 58 4XY -0.00444 0.00213 -0.00220 -0.00060 0.00024 59 4XZ 0.00015 0.00033 0.00064 0.00067 -0.00005 60 4YZ -0.00016 -0.00029 -0.00063 -0.00146 0.00004 61 5 H 1S -0.06654 0.00561 -0.01935 0.00573 0.00077 62 2S -0.06812 0.00361 -0.03277 0.01098 0.00230 63 6 H 1S 0.10896 0.07122 -0.03528 0.01224 0.01067 64 2S 0.04449 0.05216 -0.02932 0.00846 0.01025 65 7 H 1S -0.04136 0.00427 0.00467 -0.00052 -0.00539 66 2S -0.03599 0.00930 0.01685 -0.00169 -0.00751 67 8 H 1S 0.03658 0.01355 0.03135 -0.00402 -0.00120 68 2S 0.04028 0.01342 0.04321 -0.00723 -0.00243 69 9 C 1S 0.01625 -0.00587 0.00548 0.00436 -0.00021 70 2S -0.02528 0.00986 -0.00832 -0.01386 0.00007 71 2PX -0.06706 0.01651 -0.02681 -0.00113 0.00094 72 2PY 0.01173 -0.00967 -0.01498 0.02339 0.00132 73 2PZ 0.02933 -0.00989 0.01309 0.00249 -0.00036 74 3S -0.05045 0.01305 -0.02131 -0.00862 0.00058 75 3PX -0.03752 0.00526 -0.01487 0.02663 0.00092 76 3PY 0.00372 -0.00133 -0.00788 0.00576 0.00148 77 3PZ 0.01887 -0.00758 0.00651 -0.00241 -0.00007 78 4XX -0.00014 -0.00127 -0.00181 -0.00035 0.00006 79 4YY 0.00022 0.00129 0.00107 -0.00139 0.00007 80 4ZZ 0.00176 -0.00041 0.00100 0.00182 -0.00007 81 4XY -0.00150 0.00093 -0.00186 -0.00150 -0.00031 82 4XZ 0.00064 0.00008 0.00007 -0.00050 -0.00008 83 4YZ -0.00151 0.00060 -0.00006 -0.00055 -0.00009 84 10 H 1S 0.01593 -0.00527 0.00894 0.00628 -0.00027 85 2S 0.01811 -0.00672 0.01317 0.03187 -0.00029 86 11 H 1S 0.01945 -0.00735 0.00248 0.00309 0.00081 87 2S 0.02354 -0.01237 0.00588 0.01803 0.00153 88 12 C 1S 0.00240 -0.00389 -0.00482 0.00126 -0.00178 89 2S -0.01273 0.01213 0.00636 -0.00094 0.00370 90 2PX -0.02965 0.00966 0.03817 0.00361 0.01078 91 2PY -0.02911 0.01275 0.00361 -0.00548 -0.00365 92 2PZ 0.02039 -0.00666 0.00508 -0.04353 0.00266 93 3S -0.00577 0.02194 -0.00011 -0.01884 0.00614 94 3PX -0.01020 0.00647 0.01325 -0.00853 0.00572 95 3PY -0.00756 0.00089 0.00399 -0.00940 -0.00211 96 3PZ 0.00978 0.00131 0.00325 -0.02404 0.00154 97 4XX 0.00338 -0.00229 -0.00125 -0.00358 0.00025 98 4YY -0.00237 0.00122 0.00001 -0.00269 -0.00020 99 4ZZ -0.00059 0.00019 0.00022 0.00688 -0.00024 100 4XY 0.00061 -0.00037 -0.00233 0.00035 -0.00031 101 4XZ -0.00146 -0.00043 0.00152 0.00758 0.00026 102 4YZ -0.00044 0.00054 0.00016 -0.00264 -0.00007 103 13 H 1S -0.01284 0.00517 -0.00143 0.04803 -0.00124 104 2S -0.00760 -0.00005 0.00339 0.06673 -0.00173 105 14 H 1S 0.02576 -0.00789 -0.02203 -0.02344 -0.00206 106 2S 0.02488 -0.01322 -0.02581 -0.03404 -0.00260 26 27 28 29 30 26 4YY 0.00129 27 4ZZ 0.00025 0.00088 28 4XY 0.00015 0.00015 0.00133 29 4XZ -0.00008 -0.00011 -0.00026 0.00045 30 4YZ 0.00001 0.00003 0.00013 0.00023 0.00063 31 3 C 1S 0.00083 0.00220 -0.00493 -0.00001 -0.00040 32 2S -0.00308 -0.00471 0.00951 0.00010 0.00095 33 2PX -0.00196 -0.00536 0.00966 -0.00020 0.00140 34 2PY -0.01419 -0.00411 -0.00112 0.00049 0.00017 35 2PZ -0.00057 -0.00051 0.00096 -0.01128 -0.00832 36 3S -0.00194 -0.00328 0.01133 -0.00128 0.00180 37 3PX -0.00112 -0.00110 0.00340 0.00048 0.00101 38 3PY -0.00410 -0.00137 0.00031 -0.00074 0.00008 39 3PZ -0.00137 -0.00001 0.00010 -0.00783 -0.00680 40 4XX -0.00067 -0.00025 -0.00060 0.00027 0.00005 41 4YY 0.00102 0.00012 0.00044 -0.00022 -0.00007 42 4ZZ 0.00008 0.00031 -0.00042 -0.00003 -0.00007 43 4XY 0.00007 -0.00035 0.00042 -0.00010 -0.00010 44 4XZ -0.00017 -0.00003 -0.00010 -0.00032 -0.00019 45 4YZ -0.00012 -0.00005 -0.00006 -0.00021 -0.00004 46 4 C 1S -0.00074 0.00008 0.00189 -0.00038 -0.00005 47 2S 0.00131 -0.00011 -0.00393 0.00070 0.00020 48 2PX 0.00394 -0.00093 -0.00627 0.00216 0.00170 49 2PY -0.00311 0.00017 0.00580 -0.00039 0.00151 50 2PZ 0.00306 -0.00213 0.00211 0.00308 0.01309 51 3S 0.00173 0.00062 -0.00647 0.00203 -0.00031 52 3PX 0.00091 -0.00020 -0.00276 0.00117 0.00141 53 3PY -0.00150 -0.00030 0.00297 -0.00059 0.00120 54 3PZ 0.00250 -0.00148 0.00163 0.00303 0.00977 55 4XX 0.00008 0.00004 0.00016 0.00000 0.00011 56 4YY 0.00009 -0.00010 0.00009 -0.00002 -0.00008 57 4ZZ -0.00015 0.00005 0.00016 -0.00006 -0.00006 58 4XY -0.00039 0.00013 0.00029 -0.00002 0.00011 59 4XZ 0.00015 -0.00013 0.00002 0.00006 0.00047 60 4YZ -0.00005 0.00006 -0.00005 0.00006 -0.00019 61 5 H 1S 0.00153 0.00084 0.00773 -0.00165 -0.00076 62 2S -0.00230 0.00114 0.00797 -0.00177 -0.00002 63 6 H 1S -0.00512 -0.00570 -0.01262 0.00379 -0.00133 64 2S -0.00460 -0.00198 -0.01213 0.00328 -0.00081 65 7 H 1S 0.00879 0.00072 0.00510 -0.00134 -0.00041 66 2S 0.00945 0.00122 0.00310 -0.00142 -0.00057 67 8 H 1S -0.00085 -0.00009 0.00168 -0.00022 -0.00005 68 2S 0.00016 -0.00030 0.00202 -0.00029 -0.00020 69 9 C 1S -0.00011 -0.00043 -0.00010 -0.00001 -0.00021 70 2S 0.00028 0.00045 0.00043 0.00012 0.00048 71 2PX -0.00121 0.00054 0.00072 -0.00084 0.00005 72 2PY -0.00232 0.00020 0.00072 -0.00016 -0.00046 73 2PZ -0.00043 0.00036 -0.00061 -0.00056 -0.00148 74 3S 0.00055 0.00064 0.00157 -0.00004 0.00156 75 3PX -0.00116 0.00013 0.00125 -0.00161 -0.00002 76 3PY -0.00193 0.00018 0.00045 0.00024 -0.00035 77 3PZ -0.00053 0.00008 -0.00050 -0.00004 -0.00078 78 4XX 0.00008 -0.00007 -0.00019 0.00011 0.00020 79 4YY -0.00008 -0.00002 0.00009 0.00004 0.00015 80 4ZZ -0.00002 0.00011 -0.00003 -0.00009 -0.00037 81 4XY 0.00012 0.00003 0.00019 -0.00005 0.00006 82 4XZ 0.00012 -0.00009 0.00011 0.00009 0.00042 83 4YZ 0.00012 0.00000 0.00002 0.00008 0.00019 84 10 H 1S -0.00026 0.00061 -0.00047 -0.00066 -0.00217 85 2S -0.00049 0.00076 -0.00063 -0.00176 -0.00404 86 11 H 1S -0.00004 -0.00036 -0.00041 0.00078 0.00104 87 2S -0.00046 -0.00075 -0.00108 0.00034 0.00125 88 12 C 1S 0.00120 -0.00015 0.00085 -0.00043 -0.00045 89 2S -0.00206 0.00032 -0.00176 0.00097 0.00103 90 2PX -0.00549 -0.00005 -0.00333 0.00244 0.00072 91 2PY 0.00291 -0.00036 0.00204 -0.00051 0.00096 92 2PZ -0.00144 -0.00087 -0.00096 -0.00053 0.00031 93 3S -0.00420 0.00040 -0.00378 0.00246 0.00150 94 3PX -0.00320 0.00045 -0.00305 0.00164 -0.00084 95 3PY 0.00128 -0.00026 0.00183 -0.00012 0.00034 96 3PZ -0.00089 -0.00026 -0.00076 0.00004 0.00006 97 4XX -0.00035 -0.00019 0.00024 0.00013 0.00015 98 4YY 0.00035 0.00006 0.00001 0.00003 0.00008 99 4ZZ 0.00009 0.00009 0.00002 -0.00023 -0.00023 100 4XY -0.00002 0.00001 0.00002 -0.00016 -0.00012 101 4XZ -0.00015 -0.00003 0.00003 -0.00029 -0.00021 102 4YZ 0.00004 0.00000 0.00001 0.00014 0.00013 103 13 H 1S 0.00043 0.00069 0.00027 -0.00064 -0.00098 104 2S 0.00056 0.00081 0.00050 -0.00221 -0.00308 105 14 H 1S 0.00012 -0.00017 0.00047 -0.00037 0.00011 106 2S 0.00005 -0.00021 0.00117 -0.00009 -0.00039 31 32 33 34 35 31 3 C 1S 2.05313 32 2S -0.06409 0.32777 33 2PX -0.00430 0.00280 0.41162 34 2PY 0.00007 0.00465 0.01375 0.41507 35 2PZ -0.00047 -0.00199 0.00967 -0.00837 0.33536 36 3S -0.16576 0.26498 0.01309 -0.00060 0.01559 37 3PX 0.00463 -0.01225 0.13741 0.00684 -0.01669 38 3PY 0.00399 -0.01905 0.01667 0.13228 0.01644 39 3PZ -0.00021 0.00074 -0.01358 0.01455 0.23472 40 4XX -0.01632 -0.00455 -0.00083 0.01248 -0.00393 41 4YY -0.02057 0.00310 -0.00079 -0.02052 0.00369 42 4ZZ -0.01143 -0.01566 -0.00143 0.00059 0.00061 43 4XY -0.00031 0.00097 0.01511 0.00204 0.00261 44 4XZ -0.00080 0.00161 -0.00405 0.00281 0.00991 45 4YZ 0.00114 -0.00232 0.00119 0.00333 0.00621 46 4 C 1S -0.00299 0.00560 -0.00081 0.00777 0.00182 47 2S 0.00560 -0.01024 0.00431 -0.01542 -0.00305 48 2PX -0.00075 0.00419 -0.02388 0.00000 -0.02706 49 2PY -0.00778 0.01545 -0.00037 0.02183 -0.01051 50 2PZ -0.00182 0.00305 0.02716 -0.01030 -0.12469 51 3S 0.01823 -0.03408 -0.03191 -0.05507 -0.03101 52 3PX -0.00019 0.00099 -0.01915 -0.00887 -0.01826 53 3PY -0.00691 0.01376 0.02547 0.01464 0.00746 54 3PZ -0.00145 0.00239 0.02184 -0.01029 -0.11230 55 4XX -0.00036 0.00114 0.00037 0.00087 -0.00092 56 4YY 0.00020 -0.00073 -0.00102 -0.00047 0.00013 57 4ZZ -0.00017 0.00026 0.00041 0.00020 0.00113 58 4XY -0.00017 0.00026 0.00259 0.00042 -0.00044 59 4XZ -0.00014 0.00032 -0.00029 -0.00010 -0.00205 60 4YZ -0.00002 0.00015 -0.00013 0.00014 -0.00086 61 5 H 1S -0.00777 0.01765 0.02464 0.01930 0.01133 62 2S -0.01286 0.02768 0.05226 0.04489 0.01789 63 6 H 1S 0.01347 -0.02786 -0.04293 -0.00595 -0.00637 64 2S 0.01784 -0.03186 -0.09837 -0.00570 -0.01387 65 7 H 1S -0.06055 0.11520 -0.00162 -0.26313 0.02956 66 2S -0.01403 0.02925 0.00844 -0.23784 0.02763 67 8 H 1S -0.00078 0.00091 -0.00310 0.00270 0.00151 68 2S -0.00019 -0.00138 -0.01251 0.00022 -0.00170 69 9 C 1S -0.00223 0.00477 -0.00632 0.00836 0.00178 70 2S 0.00524 -0.01254 0.01591 -0.02141 -0.00827 71 2PX 0.00548 -0.01396 0.01940 -0.00881 0.00800 72 2PY -0.01135 0.02853 -0.02532 0.03567 -0.00245 73 2PZ 0.00064 -0.00218 -0.00293 0.00502 0.00304 74 3S 0.00175 -0.00520 0.02961 -0.04214 -0.00722 75 3PX 0.00094 -0.00226 0.01758 0.00740 0.03616 76 3PY -0.00801 0.01686 -0.02044 0.03256 -0.01039 77 3PZ 0.00109 -0.00005 -0.00093 0.01523 -0.00388 78 4XX -0.00032 0.00086 -0.00013 0.00038 -0.00224 79 4YY -0.00062 0.00109 -0.00324 0.00225 -0.00136 80 4ZZ 0.00050 -0.00125 0.00095 -0.00173 0.00266 81 4XY 0.00163 -0.00368 0.00787 -0.00522 -0.00002 82 4XZ -0.00019 0.00054 0.00087 -0.00019 -0.00330 83 4YZ 0.00056 -0.00134 0.00214 -0.00168 -0.00283 84 10 H 1S 0.00241 -0.00617 0.00208 -0.00545 0.01334 85 2S 0.00283 -0.00766 -0.00240 -0.00562 0.05025 86 11 H 1S -0.00795 0.01945 -0.02643 0.01771 -0.01347 87 2S -0.01033 0.02617 -0.04147 0.03820 0.00059 88 12 C 1S 0.01221 -0.02327 0.05479 -0.03080 0.01531 89 2S -0.02210 0.03841 -0.11211 0.05900 -0.03004 90 2PX -0.06198 0.12917 -0.23908 0.12340 -0.05895 91 2PY 0.03097 -0.06651 0.12774 -0.05688 0.01715 92 2PZ -0.01576 0.03600 -0.06600 0.03709 0.02128 93 3S -0.00351 0.01922 -0.12274 0.08971 -0.06161 94 3PX -0.01686 0.04550 -0.11687 0.05869 -0.03343 95 3PY 0.00640 -0.01650 0.06430 -0.02100 0.00172 96 3PZ -0.00377 0.01164 -0.03649 0.01667 0.00353 97 4XX -0.00479 0.00861 0.00016 0.00904 -0.00421 98 4YY 0.00015 -0.00127 0.00049 -0.00962 -0.00064 99 4ZZ 0.00236 -0.00540 0.00516 -0.00310 0.00621 100 4XY 0.00458 -0.00873 0.01002 0.00143 0.00387 101 4XZ -0.00200 0.00364 -0.00396 0.00290 0.00850 102 4YZ 0.00111 -0.00208 0.00325 -0.00046 -0.00448 103 13 H 1S 0.00788 -0.02238 0.02394 -0.01095 0.01333 104 2S 0.01329 -0.02884 0.03741 -0.02379 0.06123 105 14 H 1S 0.00852 -0.01904 0.03486 0.00211 0.00406 106 2S 0.01045 -0.02027 0.06580 0.00146 -0.00352 36 37 38 39 40 36 3S 0.24459 37 3PX -0.00577 0.05304 38 3PY -0.00850 0.00660 0.04871 39 3PZ 0.00954 -0.01773 0.01643 0.16999 40 4XX -0.00512 0.00027 0.00358 -0.00214 0.00136 41 4YY 0.00499 -0.00082 -0.00604 0.00128 -0.00102 42 4ZZ -0.01153 0.00017 0.00114 0.00076 0.00031 43 4XY 0.00148 0.00385 0.00143 0.00122 -0.00009 44 4XZ 0.00221 -0.00181 0.00157 0.00783 -0.00003 45 4YZ -0.00144 0.00006 0.00163 0.00407 0.00012 46 4 C 1S 0.01824 -0.00025 0.00692 0.00145 -0.00036 47 2S -0.03409 0.00110 -0.01376 -0.00239 0.00114 48 2PX -0.03235 -0.01901 -0.02573 -0.02174 0.00041 49 2PY 0.05484 0.00860 0.01452 -0.01046 -0.00087 50 2PZ 0.03101 0.01821 0.00760 -0.11230 0.00093 51 3S -0.06257 -0.00902 -0.02917 -0.02136 0.00174 52 3PX -0.00925 -0.00655 -0.01174 -0.01432 0.00000 53 3PY 0.02910 0.01162 0.00946 0.00236 -0.00018 54 3PZ 0.02136 0.01431 0.00247 -0.09738 0.00071 55 4XX 0.00172 -0.00003 0.00017 -0.00070 0.00015 56 4YY 0.00021 -0.00008 0.00030 -0.00016 -0.00029 57 4ZZ 0.00109 0.00026 0.00045 0.00099 -0.00001 58 4XY 0.00179 0.00239 0.00088 -0.00048 0.00004 59 4XZ 0.00190 -0.00039 0.00058 -0.00257 -0.00003 60 4YZ -0.00070 -0.00019 -0.00040 -0.00007 0.00004 61 5 H 1S 0.04373 0.02441 0.01109 0.01060 0.00033 62 2S 0.05218 0.03368 0.02169 0.01491 0.00121 63 6 H 1S -0.05371 -0.01133 -0.01061 -0.00109 0.00901 64 2S -0.05766 -0.02863 -0.01485 -0.00311 0.00735 65 7 H 1S 0.10220 -0.00832 -0.08813 0.00766 -0.01095 66 2S 0.03260 -0.00117 -0.07246 0.00590 -0.01006 67 8 H 1S 0.01401 0.00337 0.00232 -0.00016 -0.00104 68 2S 0.01504 -0.00081 0.00334 -0.00296 -0.00223 69 9 C 1S 0.00075 -0.00546 0.00201 0.00375 0.00044 70 2S -0.00607 0.01156 -0.00633 -0.01110 -0.00119 71 2PX -0.01876 0.02894 0.00879 0.00725 0.00007 72 2PY 0.03778 -0.03084 0.01415 0.00974 0.00322 73 2PZ -0.01919 0.00590 -0.00781 0.00951 -0.00014 74 3S 0.00759 0.01883 -0.01075 -0.01317 -0.00214 75 3PX 0.00212 0.01525 0.01168 0.02591 -0.00001 76 3PY 0.01999 -0.01400 0.01087 0.00043 0.00234 77 3PZ -0.01061 0.00198 -0.00060 0.00181 0.00038 78 4XX 0.00025 -0.00136 -0.00009 -0.00184 0.00016 79 4YY 0.00124 -0.00030 0.00096 -0.00139 0.00024 80 4ZZ -0.00178 0.00052 -0.00104 0.00302 -0.00018 81 4XY -0.00332 0.00386 -0.00075 -0.00070 0.00005 82 4XZ 0.00223 -0.00030 0.00030 -0.00331 0.00004 83 4YZ -0.00113 0.00192 -0.00024 -0.00210 -0.00011 84 10 H 1S -0.01551 0.00461 -0.00868 0.01588 -0.00102 85 2S -0.01633 0.00052 -0.00611 0.04632 -0.00149 86 11 H 1S 0.02903 -0.02798 0.00191 -0.01086 0.00093 87 2S 0.03175 -0.03432 0.00867 0.00005 0.00148 88 12 C 1S 0.00441 0.00499 -0.00338 0.00421 -0.00459 89 2S 0.01059 -0.02105 0.01576 -0.01115 0.00750 90 2PX 0.11157 -0.07657 0.02048 -0.01862 -0.00271 91 2PY -0.03650 0.06038 -0.00791 -0.00406 -0.00845 92 2PZ 0.01166 -0.02815 -0.00141 -0.00352 0.00410 93 3S -0.01028 -0.01948 0.02164 -0.03071 0.00943 94 3PX 0.03078 -0.03677 0.00622 -0.00988 -0.00032 95 3PY -0.00519 0.02799 -0.00331 -0.00577 -0.00413 96 3PZ 0.00163 -0.01347 -0.00116 -0.00521 0.00199 97 4XX 0.00626 -0.00083 0.00184 -0.00295 0.00045 98 4YY -0.00047 0.00012 -0.00316 -0.00182 -0.00040 99 4ZZ -0.00360 0.00212 0.00022 0.00543 -0.00020 100 4XY -0.00832 0.00391 0.00168 0.00217 0.00046 101 4XZ 0.00427 -0.00165 0.00133 0.00683 -0.00034 102 4YZ -0.00156 0.00210 -0.00030 -0.00329 -0.00022 103 13 H 1S -0.01470 0.01625 0.00673 0.02409 -0.00007 104 2S -0.01676 0.01494 0.00266 0.05665 -0.00248 105 14 H 1S -0.03761 0.00957 0.00198 -0.00472 0.00842 106 2S -0.03479 0.01688 0.00091 -0.00994 0.00618 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00011 0.00093 43 4XY -0.00002 -0.00009 0.00094 44 4XZ -0.00012 0.00008 -0.00010 0.00074 45 4YZ -0.00018 0.00010 0.00009 0.00015 0.00022 46 4 C 1S 0.00020 -0.00017 0.00016 0.00014 -0.00002 47 2S -0.00073 0.00026 -0.00024 -0.00032 0.00015 48 2PX -0.00106 0.00041 -0.00258 0.00029 -0.00013 49 2PY 0.00047 -0.00020 0.00039 -0.00010 -0.00015 50 2PZ -0.00014 -0.00113 -0.00043 -0.00205 0.00084 51 3S 0.00019 0.00109 -0.00177 -0.00189 -0.00072 52 3PX -0.00012 0.00026 -0.00240 0.00039 -0.00019 53 3PY -0.00029 -0.00045 0.00086 0.00058 0.00040 54 3PZ 0.00016 -0.00099 -0.00047 -0.00257 0.00005 55 4XX -0.00029 -0.00001 -0.00004 0.00003 0.00004 56 4YY 0.00050 -0.00005 0.00002 -0.00012 -0.00006 57 4ZZ -0.00005 0.00003 0.00004 0.00007 0.00001 58 4XY -0.00003 -0.00004 -0.00020 -0.00007 0.00001 59 4XZ 0.00012 -0.00007 -0.00007 0.00002 0.00006 60 4YZ -0.00006 0.00001 0.00000 -0.00006 -0.00009 61 5 H 1S -0.00240 -0.00014 -0.00079 0.00034 0.00032 62 2S -0.00387 -0.00066 -0.00006 0.00060 0.00073 63 6 H 1S -0.00622 0.00104 -0.00373 0.00157 0.00052 64 2S -0.00591 0.00177 -0.00651 0.00156 0.00022 65 7 H 1S 0.01635 -0.00588 -0.00041 -0.00069 -0.00268 66 2S 0.01521 -0.00220 0.00002 -0.00117 -0.00199 67 8 H 1S 0.00152 -0.00001 0.00019 -0.00033 -0.00022 68 2S 0.00311 -0.00011 0.00006 -0.00063 -0.00045 69 9 C 1S -0.00126 -0.00001 0.00106 0.00071 0.00016 70 2S 0.00279 -0.00027 -0.00219 -0.00173 -0.00015 71 2PX 0.00102 -0.00035 -0.00134 -0.00050 0.00032 72 2PY -0.00827 0.00108 0.00639 0.00346 0.00051 73 2PZ -0.00223 0.00156 0.00175 0.00085 0.00062 74 3S 0.00327 -0.00047 -0.00243 -0.00154 0.00000 75 3PX -0.00007 -0.00009 -0.00026 0.00145 0.00095 76 3PY -0.00475 0.00042 0.00215 0.00165 -0.00001 77 3PZ -0.00169 0.00069 0.00102 0.00031 0.00020 78 4XX -0.00025 -0.00003 0.00019 -0.00001 0.00002 79 4YY 0.00005 -0.00018 -0.00032 -0.00014 -0.00001 80 4ZZ -0.00004 0.00025 0.00017 0.00026 -0.00004 81 4XY 0.00016 0.00007 0.00023 -0.00020 0.00003 82 4XZ -0.00002 -0.00005 0.00005 -0.00004 0.00003 83 4YZ 0.00020 0.00007 -0.00018 0.00009 -0.00008 84 10 H 1S -0.00045 0.00142 0.00071 0.00099 0.00013 85 2S -0.00038 0.00197 0.00123 0.00303 0.00025 86 11 H 1S -0.00206 -0.00036 0.00087 0.00056 -0.00007 87 2S -0.00310 -0.00055 0.00084 0.00158 0.00051 88 12 C 1S 0.00100 0.00098 0.00428 -0.00163 0.00073 89 2S -0.00245 -0.00239 -0.00820 0.00292 -0.00132 90 2PX -0.00220 -0.00380 -0.01027 0.00392 -0.00212 91 2PY 0.01045 0.00140 -0.00221 -0.00252 -0.00037 92 2PZ -0.00028 -0.00555 -0.00281 -0.00928 0.00287 93 3S -0.00561 -0.00133 -0.00934 0.00201 -0.00141 94 3PX -0.00218 -0.00105 -0.00512 0.00117 -0.00122 95 3PY 0.00489 0.00000 -0.00031 -0.00155 -0.00043 96 3PZ -0.00030 -0.00227 -0.00174 -0.00441 0.00115 97 4XX -0.00057 -0.00044 0.00028 -0.00029 0.00004 98 4YY 0.00068 -0.00009 -0.00016 -0.00042 -0.00003 99 4ZZ 0.00002 0.00050 0.00026 0.00073 0.00000 100 4XY -0.00028 0.00026 0.00040 -0.00017 0.00020 101 4XZ 0.00011 -0.00002 -0.00013 0.00060 0.00008 102 4YZ 0.00016 0.00010 -0.00009 -0.00012 -0.00009 103 13 H 1S -0.00049 0.00336 0.00020 0.00780 -0.00153 104 2S 0.00061 0.00378 0.00198 0.00757 -0.00054 105 14 H 1S -0.00407 -0.00106 0.00269 -0.00335 0.00135 106 2S -0.00372 -0.00077 0.00466 -0.00442 0.00115 46 47 48 49 50 46 4 C 1S 2.05313 47 2S -0.06409 0.32777 48 2PX -0.00430 0.00283 0.41183 49 2PY -0.00010 -0.00462 -0.01377 0.41487 50 2PZ 0.00048 0.00197 -0.00963 -0.00844 0.33536 51 3S -0.16577 0.26499 0.01308 0.00067 -0.01553 52 3PX 0.00467 -0.01241 0.13760 -0.00680 0.01657 53 3PY -0.00395 0.01893 -0.01663 0.13210 0.01652 54 3PZ 0.00021 -0.00074 0.01344 0.01465 0.23473 55 4XX -0.01632 -0.00454 -0.00052 -0.01251 0.00390 56 4YY -0.02057 0.00309 -0.00117 0.02054 -0.00365 57 4ZZ -0.01143 -0.01566 -0.00143 -0.00060 -0.00061 58 4XY 0.00035 -0.00104 -0.01512 0.00162 0.00268 59 4XZ 0.00079 -0.00159 0.00401 0.00287 0.00996 60 4YZ 0.00115 -0.00233 0.00125 -0.00330 -0.00613 61 5 H 1S 0.01347 -0.02786 -0.04297 0.00560 0.00635 62 2S 0.01785 -0.03187 -0.09840 0.00491 0.01386 63 6 H 1S -0.00777 0.01764 0.02480 -0.01910 -0.01134 64 2S -0.01286 0.02768 0.05262 -0.04447 -0.01787 65 7 H 1S -0.00078 0.00091 -0.00308 -0.00272 -0.00151 66 2S -0.00018 -0.00139 -0.01250 -0.00031 0.00170 67 8 H 1S -0.06055 0.11521 -0.00373 0.26312 -0.02956 68 2S -0.01403 0.02925 0.00654 0.23791 -0.02762 69 9 C 1S 0.01221 -0.02326 0.05453 0.03123 -0.01531 70 2S -0.02210 0.03840 -0.11162 -0.05989 0.03005 71 2PX -0.06173 0.12864 -0.23709 -0.12485 0.05882 72 2PY -0.03147 0.06754 -0.12919 -0.05890 0.01758 73 2PZ 0.01575 -0.03597 0.06565 0.03758 0.02129 74 3S -0.00350 0.01920 -0.12199 -0.09066 0.06163 75 3PX -0.01681 0.04537 -0.11589 -0.05945 0.03342 76 3PY -0.00654 0.01687 -0.06506 -0.02201 0.00199 77 3PZ 0.00376 -0.01163 0.03632 0.01695 0.00352 78 4XX -0.00472 0.00849 0.00037 -0.00906 0.00415 79 4YY 0.00009 -0.00114 0.00027 0.00964 0.00070 80 4ZZ 0.00237 -0.00540 0.00514 0.00315 -0.00621 81 4XY -0.00463 0.00883 -0.01003 0.00118 0.00390 82 4XZ 0.00199 -0.00362 0.00391 0.00293 0.00847 83 4YZ 0.00112 -0.00211 0.00327 0.00051 0.00455 84 10 H 1S 0.00788 -0.02238 0.02386 0.01113 -0.01333 85 2S 0.01329 -0.02884 0.03726 0.02407 -0.06122 86 11 H 1S 0.00852 -0.01904 0.03486 -0.00183 -0.00406 87 2S 0.01045 -0.02027 0.06578 -0.00093 0.00352 88 12 C 1S -0.00223 0.00477 -0.00625 -0.00841 -0.00178 89 2S 0.00524 -0.01255 0.01573 0.02154 0.00827 90 2PX 0.00538 -0.01373 0.01911 0.00866 -0.00798 91 2PY 0.01140 -0.02864 0.02518 0.03595 -0.00251 92 2PZ -0.00064 0.00217 0.00289 0.00505 0.00302 93 3S 0.00175 -0.00520 0.02928 0.04237 0.00722 94 3PX 0.00087 -0.00212 0.01748 -0.00755 -0.03608 95 3PY 0.00802 -0.01688 0.02031 0.03265 -0.01069 96 3PZ -0.00109 0.00004 0.00082 0.01524 -0.00392 97 4XX -0.00029 0.00081 -0.00002 -0.00030 0.00224 98 4YY -0.00064 0.00114 -0.00334 -0.00235 0.00137 99 4ZZ 0.00050 -0.00125 0.00094 0.00174 -0.00266 100 4XY -0.00163 0.00368 -0.00780 -0.00527 -0.00001 101 4XZ 0.00019 -0.00053 -0.00089 -0.00021 -0.00332 102 4YZ 0.00056 -0.00134 0.00212 0.00169 0.00281 103 13 H 1S 0.00241 -0.00618 0.00205 0.00548 -0.01334 104 2S 0.00283 -0.00766 -0.00243 0.00560 -0.05026 105 14 H 1S -0.00795 0.01945 -0.02630 -0.01792 0.01345 106 2S -0.01033 0.02618 -0.04118 -0.03855 -0.00062 51 52 53 54 55 51 3S 0.24459 52 3PX -0.00585 0.05315 53 3PY 0.00843 -0.00656 0.04860 54 3PZ -0.00949 0.01760 0.01653 0.17000 55 4XX -0.00510 0.00035 -0.00360 0.00212 0.00136 56 4YY 0.00496 -0.00092 0.00605 -0.00126 -0.00102 57 4ZZ -0.01153 0.00017 -0.00113 -0.00077 0.00031 58 4XY -0.00158 -0.00385 0.00131 0.00125 0.00010 59 4XZ -0.00219 0.00180 0.00160 0.00786 0.00003 60 4YZ -0.00146 0.00009 -0.00161 -0.00401 0.00012 61 5 H 1S -0.05372 -0.01141 0.01052 0.00109 0.00896 62 2S -0.05767 -0.02874 0.01462 0.00311 0.00726 63 6 H 1S 0.04373 0.02450 -0.01089 -0.01060 0.00032 64 2S 0.05218 0.03386 -0.02141 -0.01490 0.00121 65 7 H 1S 0.01400 0.00339 -0.00229 0.00016 -0.00104 66 2S 0.01502 -0.00078 -0.00334 0.00296 -0.00223 67 8 H 1S 0.10217 -0.00903 0.08806 -0.00767 -0.01095 68 2S 0.03256 -0.00175 0.07245 -0.00591 -0.01006 69 9 C 1S 0.00441 0.00495 0.00342 -0.00422 -0.00453 70 2S 0.01058 -0.02091 -0.01593 0.01117 0.00739 71 2PX 0.11130 -0.07595 -0.02103 0.01868 -0.00291 72 2PY 0.03742 -0.06093 -0.00858 -0.00393 0.00845 73 2PZ -0.01164 0.02813 -0.00119 -0.00352 -0.00406 74 3S -0.01029 -0.01928 -0.02179 0.03075 0.00930 75 3PX 0.03075 -0.03650 -0.00649 0.00995 -0.00043 76 3PY 0.00545 -0.02826 -0.00359 -0.00569 0.00413 77 3PZ -0.00163 0.01346 -0.00106 -0.00522 -0.00196 78 4XX 0.00615 -0.00077 -0.00187 0.00292 0.00046 79 4YY -0.00035 0.00005 0.00319 0.00185 -0.00041 80 4ZZ -0.00361 0.00212 -0.00020 -0.00542 -0.00020 81 4XY 0.00838 -0.00393 0.00160 0.00218 -0.00045 82 4XZ -0.00425 0.00163 0.00134 0.00681 0.00034 83 4YZ -0.00159 0.00211 0.00032 0.00334 -0.00022 84 10 H 1S -0.01472 0.01629 -0.00660 -0.02409 -0.00007 85 2S -0.01679 0.01496 -0.00253 -0.05664 -0.00245 86 11 H 1S -0.03760 0.00960 -0.00191 0.00473 0.00846 87 2S -0.03477 0.01690 -0.00078 0.00995 0.00625 88 12 C 1S 0.00075 -0.00545 -0.00205 -0.00375 0.00045 89 2S -0.00608 0.01152 0.00642 0.01110 -0.00122 90 2PX -0.01845 0.02877 -0.00869 -0.00732 0.00008 91 2PY -0.03796 0.03097 0.01433 0.00967 -0.00331 92 2PZ 0.01919 -0.00581 -0.00787 0.00948 0.00011 93 3S 0.00758 0.01875 0.01089 0.01316 -0.00218 94 3PX 0.00228 0.01523 -0.01165 -0.02592 0.00000 95 3PY -0.01999 0.01404 0.01089 0.00022 -0.00237 96 3PZ 0.01061 -0.00196 -0.00062 0.00178 -0.00040 97 4XX 0.00021 -0.00131 0.00009 0.00185 0.00016 98 4YY 0.00129 -0.00035 -0.00097 0.00138 0.00024 99 4ZZ -0.00179 0.00051 0.00104 -0.00302 -0.00018 100 4XY 0.00332 -0.00386 -0.00077 -0.00069 -0.00005 101 4XZ -0.00222 0.00028 0.00030 -0.00333 -0.00004 102 4YZ -0.00114 0.00192 0.00026 0.00208 -0.00011 103 13 H 1S -0.01553 0.00454 0.00873 -0.01587 -0.00101 104 2S -0.01635 0.00047 0.00613 -0.04633 -0.00147 105 14 H 1S 0.02904 -0.02797 -0.00213 0.01085 0.00095 106 2S 0.03175 -0.03426 -0.00895 -0.00007 0.00149 56 57 58 59 60 56 4YY 0.00183 57 4ZZ -0.00011 0.00093 58 4XY 0.00001 0.00009 0.00094 59 4XZ 0.00012 -0.00008 -0.00010 0.00075 60 4YZ -0.00018 0.00009 -0.00009 -0.00014 0.00022 61 5 H 1S -0.00617 0.00104 0.00387 -0.00158 0.00050 62 2S -0.00582 0.00177 0.00663 -0.00156 0.00021 63 6 H 1S -0.00239 -0.00014 0.00081 -0.00034 0.00032 64 2S -0.00387 -0.00066 0.00011 -0.00060 0.00073 65 7 H 1S 0.00151 -0.00001 -0.00021 0.00033 -0.00022 66 2S 0.00311 -0.00011 -0.00011 0.00063 -0.00044 67 8 H 1S 0.01635 -0.00588 0.00016 0.00071 -0.00267 68 2S 0.01521 -0.00220 -0.00026 0.00119 -0.00198 69 9 C 1S 0.00094 0.00098 -0.00433 0.00162 0.00074 70 2S -0.00234 -0.00239 0.00829 -0.00291 -0.00134 71 2PX -0.00198 -0.00379 0.01028 -0.00388 -0.00215 72 2PY -0.01050 -0.00143 -0.00195 -0.00255 0.00034 73 2PZ 0.00024 0.00555 -0.00284 -0.00927 -0.00294 74 3S -0.00548 -0.00133 0.00948 -0.00200 -0.00142 75 3PX -0.00207 -0.00105 0.00514 -0.00115 -0.00123 76 3PY -0.00491 -0.00001 -0.00018 -0.00156 0.00041 77 3PZ 0.00028 0.00227 -0.00176 -0.00441 -0.00118 78 4XX -0.00058 -0.00044 -0.00027 0.00029 0.00004 79 4YY 0.00069 -0.00009 0.00016 0.00042 -0.00003 80 4ZZ 0.00001 0.00050 -0.00026 -0.00073 0.00000 81 4XY 0.00028 -0.00027 0.00039 -0.00017 -0.00020 82 4XZ -0.00011 0.00002 -0.00013 0.00060 -0.00008 83 4YZ 0.00016 0.00010 0.00009 0.00013 -0.00009 84 10 H 1S -0.00049 0.00336 -0.00020 -0.00779 -0.00159 85 2S 0.00058 0.00378 -0.00201 -0.00756 -0.00060 86 11 H 1S -0.00411 -0.00106 -0.00257 0.00334 0.00138 87 2S -0.00378 -0.00076 -0.00457 0.00442 0.00118 88 12 C 1S -0.00128 -0.00001 -0.00105 -0.00071 0.00016 89 2S 0.00282 -0.00027 0.00215 0.00172 -0.00014 90 2PX 0.00097 -0.00034 0.00128 0.00047 0.00033 91 2PY 0.00837 -0.00108 0.00629 0.00347 -0.00048 92 2PZ 0.00226 -0.00156 0.00173 0.00085 -0.00062 93 3S 0.00331 -0.00047 0.00238 0.00154 0.00001 94 3PX -0.00010 -0.00009 0.00024 -0.00147 0.00094 95 3PY 0.00478 -0.00042 0.00209 0.00164 0.00003 96 3PZ 0.00170 -0.00069 0.00100 0.00031 -0.00020 97 4XX -0.00025 -0.00003 -0.00019 0.00002 0.00002 98 4YY 0.00006 -0.00018 0.00033 0.00014 -0.00001 99 4ZZ -0.00004 0.00025 -0.00017 -0.00026 -0.00004 100 4XY -0.00016 -0.00007 0.00023 -0.00020 -0.00003 101 4XZ 0.00002 0.00005 0.00005 -0.00004 -0.00003 102 4YZ 0.00021 0.00007 0.00017 -0.00009 -0.00009 103 13 H 1S -0.00046 0.00142 -0.00071 -0.00099 0.00012 104 2S -0.00040 0.00197 -0.00124 -0.00304 0.00022 105 14 H 1S -0.00207 -0.00036 -0.00084 -0.00056 -0.00008 106 2S -0.00312 -0.00055 -0.00080 -0.00158 0.00050 61 62 63 64 65 61 5 H 1S 0.21740 62 2S 0.17609 0.16575 63 6 H 1S -0.01893 -0.01987 0.21740 64 2S -0.01987 -0.02305 0.17609 0.16575 65 7 H 1S -0.01008 -0.02288 -0.02425 -0.02635 0.21636 66 2S -0.02093 -0.03375 -0.02917 -0.03316 0.17244 67 8 H 1S -0.02425 -0.02635 -0.01008 -0.02288 0.00438 68 2S -0.02917 -0.03317 -0.02092 -0.03375 0.00921 69 9 C 1S -0.00789 -0.01096 -0.00130 -0.00079 -0.00571 70 2S 0.01661 0.02277 0.00281 0.00229 0.01303 71 2PX 0.03635 0.07302 0.00358 0.00012 0.00236 72 2PY 0.01685 0.02780 -0.00111 -0.00155 -0.03252 73 2PZ -0.00860 -0.01979 -0.00040 0.00002 -0.00757 74 3S 0.04593 0.05238 0.00727 0.00707 0.02707 75 3PX 0.03085 0.04990 -0.00119 -0.00430 -0.00307 76 3PY 0.01911 0.02391 0.00358 0.00344 -0.02478 77 3PZ -0.01016 -0.01480 -0.00255 -0.00142 -0.01166 78 4XX -0.00182 -0.00157 0.00054 0.00130 -0.00085 79 4YY 0.00045 0.00061 -0.00003 -0.00043 -0.00073 80 4ZZ -0.00032 -0.00144 0.00021 0.00003 0.00070 81 4XY 0.00114 0.00265 -0.00096 -0.00247 0.00194 82 4XZ -0.00002 -0.00052 -0.00063 -0.00095 0.00001 83 4YZ -0.00012 -0.00024 -0.00022 -0.00047 0.00096 84 10 H 1S -0.00318 -0.01204 0.00112 0.00169 0.00135 85 2S -0.00621 -0.01493 0.00146 0.00102 0.00348 86 11 H 1S -0.00767 -0.01813 0.00198 0.00690 -0.01008 87 2S -0.01638 -0.02585 0.00285 0.01038 -0.02049 88 12 C 1S -0.00130 -0.00079 -0.00789 -0.01096 0.01202 89 2S 0.00281 0.00229 0.01661 0.02277 -0.02528 90 2PX 0.00357 0.00011 0.03648 0.07324 -0.03123 91 2PY 0.00114 0.00156 -0.01655 -0.02721 0.03838 92 2PZ 0.00040 -0.00002 0.00862 0.01981 -0.01157 93 3S 0.00726 0.00706 0.04591 0.05238 -0.05736 94 3PX -0.00117 -0.00428 0.03099 0.05008 -0.02346 95 3PY -0.00359 -0.00348 -0.01887 -0.02351 0.01985 96 3PZ 0.00255 0.00141 0.01018 0.01482 -0.00748 97 4XX 0.00053 0.00126 -0.00181 -0.00153 -0.00361 98 4YY -0.00002 -0.00039 0.00043 0.00057 0.00609 99 4ZZ 0.00021 0.00003 -0.00032 -0.00144 0.00047 100 4XY 0.00097 0.00249 -0.00116 -0.00267 -0.00410 101 4XZ 0.00063 0.00096 0.00002 0.00053 0.00047 102 4YZ -0.00022 -0.00046 -0.00013 -0.00024 -0.00011 103 13 H 1S 0.00112 0.00169 -0.00318 -0.01203 0.00103 104 2S 0.00146 0.00102 -0.00620 -0.01492 0.01047 105 14 H 1S 0.00198 0.00690 -0.00767 -0.01814 -0.01892 106 2S 0.00285 0.01038 -0.01638 -0.02587 -0.01824 66 67 68 69 70 66 2S 0.15729 67 8 H 1S 0.00922 0.21637 68 2S 0.01818 0.17245 0.15730 69 9 C 1S -0.00739 0.01201 0.01433 2.05057 70 2S 0.01755 -0.02527 -0.02648 -0.05344 0.30585 71 2PX 0.01282 -0.03092 -0.06087 0.00247 -0.00257 72 2PY -0.05578 -0.03863 -0.07354 -0.00076 -0.00212 73 2PZ -0.01175 0.01156 0.02264 -0.00108 -0.00031 74 3S 0.02651 -0.05735 -0.05471 -0.18477 0.28062 75 3PX 0.00067 -0.02331 -0.03578 0.00061 -0.00742 76 3PY -0.03565 -0.02005 -0.03325 -0.00049 0.00213 77 3PZ -0.01293 0.00748 0.01157 0.00006 0.00074 78 4XX -0.00168 -0.00367 -0.00594 -0.01693 -0.00268 79 4YY -0.00028 0.00614 0.00605 -0.01550 -0.00534 80 4ZZ 0.00054 0.00047 0.00181 -0.01778 -0.00063 81 4XY 0.00306 0.00401 0.00126 0.00144 -0.00292 82 4XZ -0.00019 -0.00048 0.00023 -0.00048 0.00121 83 4YZ 0.00190 -0.00011 0.00092 0.00038 -0.00101 84 10 H 1S -0.00072 0.00102 0.01035 -0.05145 0.09940 85 2S 0.00192 0.01045 0.01857 -0.00471 0.01826 86 11 H 1S -0.02200 -0.01892 -0.01723 -0.05327 0.10302 87 2S -0.03305 -0.01824 -0.01671 -0.00731 0.02275 88 12 C 1S 0.01433 -0.00571 -0.00739 0.01061 -0.01957 89 2S -0.02648 0.01303 0.01756 -0.01957 0.03181 90 2PX -0.06145 0.00210 0.01237 -0.00294 0.00497 91 2PY 0.07304 0.03254 0.05589 -0.06110 0.12520 92 2PZ -0.02266 0.00758 0.01178 -0.02041 0.04376 93 3S -0.05472 0.02707 0.02652 0.00429 0.00839 94 3PX -0.03603 -0.00328 0.00038 -0.00173 0.00359 95 3PY 0.03295 0.02475 0.03566 -0.01382 0.03867 96 3PZ -0.01157 0.01166 0.01294 -0.00541 0.01632 97 4XX -0.00592 -0.00082 -0.00164 0.00213 -0.00480 98 4YY 0.00603 -0.00075 -0.00032 -0.00594 0.01055 99 4ZZ 0.00181 0.00070 0.00054 0.00144 -0.00369 100 4XY -0.00138 -0.00194 -0.00308 0.00022 -0.00031 101 4XZ -0.00024 -0.00002 0.00017 0.00015 -0.00043 102 4YZ 0.00092 0.00096 0.00190 -0.00299 0.00559 103 13 H 1S 0.01037 0.00136 -0.00072 0.00783 -0.02115 104 2S 0.01859 0.00348 0.00192 0.01042 -0.02382 105 14 H 1S -0.01724 -0.01008 -0.02200 0.00854 -0.01914 106 2S -0.01671 -0.02050 -0.03305 0.00994 -0.02050 71 72 73 74 75 71 2PX 0.39561 72 2PY -0.00740 0.38806 73 2PZ 0.00387 -0.00491 0.40178 74 3S 0.03118 0.00031 -0.00991 0.28464 75 3PX 0.18240 0.00496 -0.00586 0.01364 0.09148 76 3PY -0.00265 0.16845 0.00039 0.00281 0.00270 77 3PZ -0.00634 0.00225 0.18339 -0.00739 -0.00751 78 4XX 0.00109 0.01343 -0.01050 -0.00072 0.00062 79 4YY -0.00002 -0.01090 -0.00958 -0.00470 -0.00002 80 4ZZ -0.00538 0.00067 0.02331 -0.00041 -0.00266 81 4XY 0.01749 -0.00151 0.00303 -0.00200 0.00778 82 4XZ -0.00996 0.00257 -0.00727 0.00149 -0.00404 83 4YZ 0.00317 -0.00985 0.00315 -0.00032 0.00156 84 10 H 1S -0.03608 0.00300 0.26271 0.08227 -0.02290 85 2S -0.02832 0.00216 0.23387 0.00452 -0.01450 86 11 H 1S -0.20397 0.12942 -0.11603 0.08510 -0.09117 87 2S -0.17937 0.11953 -0.10772 0.01135 -0.07670 88 12 C 1S -0.00344 0.06108 0.02039 0.00429 -0.00185 89 2S 0.00601 -0.12517 -0.04371 0.00840 0.00391 90 2PX 0.01059 -0.00198 0.00037 0.01223 0.00099 91 2PY 0.00445 -0.28930 -0.09436 0.13085 0.00046 92 2PZ 0.00040 -0.09445 -0.02765 0.03439 -0.01350 93 3S 0.01331 -0.13074 -0.03428 -0.01401 0.00389 94 3PX 0.00108 0.00063 0.01385 0.00357 -0.00507 95 3PY -0.01043 -0.13138 -0.04394 0.03871 -0.00665 96 3PZ -0.00086 -0.04872 -0.01340 0.01169 -0.00767 97 4XX -0.00099 0.00874 0.00055 -0.00509 -0.00076 98 4YY -0.00057 -0.00463 -0.00753 0.01087 -0.00103 99 4ZZ -0.00003 0.00347 0.00954 -0.00360 0.00133 100 4XY 0.01091 -0.00030 -0.00014 -0.00039 0.00531 101 4XZ 0.00158 0.00053 0.00047 0.00018 0.00197 102 4YZ -0.00006 -0.00758 0.00663 0.00556 -0.00062 103 13 H 1S 0.00450 0.01845 0.03021 -0.02491 0.01420 104 2S 0.00234 0.03604 0.06877 -0.02505 0.01349 105 14 H 1S 0.01377 0.03189 -0.00469 -0.03408 0.00455 106 2S 0.02632 0.06407 -0.00492 -0.02874 0.00824 76 77 78 79 80 76 3PY 0.07641 77 3PZ 0.00242 0.08498 78 4XX 0.00513 -0.00454 0.00125 79 4YY -0.00438 -0.00445 -0.00007 0.00120 80 4ZZ 0.00062 0.01072 -0.00061 -0.00061 0.00191 81 4XY -0.00108 0.00097 -0.00005 0.00015 -0.00012 82 4XZ 0.00090 -0.00331 0.00032 0.00018 -0.00048 83 4YZ -0.00413 0.00123 -0.00040 0.00017 0.00020 84 10 H 1S 0.00456 0.12136 -0.00789 -0.00857 0.01707 85 2S 0.00360 0.10778 -0.00760 -0.00723 0.01662 86 11 H 1S 0.05599 -0.04703 0.00677 -0.00242 -0.00415 87 2S 0.05035 -0.04384 0.00724 -0.00115 -0.00470 88 12 C 1S 0.01380 0.00540 0.00213 -0.00594 0.00144 89 2S -0.03864 -0.01630 -0.00481 0.01055 -0.00369 90 2PX 0.01152 0.00125 -0.00077 -0.00077 0.00000 91 2PY -0.13130 -0.04866 -0.00874 0.00461 -0.00347 92 2PZ -0.04409 -0.01339 -0.00055 0.00753 -0.00954 93 3S -0.03868 -0.01165 -0.00509 0.01087 -0.00360 94 3PX 0.00710 0.00784 -0.00065 -0.00113 0.00134 95 3PY -0.05973 -0.02175 -0.00406 0.00258 -0.00157 96 3PZ -0.02184 -0.00665 -0.00071 0.00380 -0.00427 97 4XX 0.00406 0.00071 0.00044 0.00007 -0.00030 98 4YY -0.00259 -0.00380 0.00007 0.00006 -0.00052 99 4ZZ 0.00158 0.00427 -0.00030 -0.00051 0.00107 100 4XY -0.00032 -0.00008 0.00005 0.00013 -0.00021 101 4XZ 0.00032 0.00006 -0.00011 -0.00020 0.00023 102 4YZ -0.00320 0.00296 -0.00045 -0.00017 0.00045 103 13 H 1S 0.01409 0.01515 -0.00220 -0.00191 0.00683 104 2S 0.01767 0.03145 -0.00272 -0.00488 0.00960 105 14 H 1S 0.01484 0.00073 0.00213 0.00471 -0.00388 106 2S 0.02614 0.00046 0.00359 0.00160 -0.00333 81 82 83 84 85 81 4XY 0.00130 82 4XZ -0.00044 0.00072 83 4YZ 0.00021 -0.00006 0.00058 84 10 H 1S -0.00097 -0.00439 0.00139 0.21337 85 2S -0.00027 -0.00557 0.00161 0.17291 0.16547 86 11 H 1S -0.01189 0.00870 -0.00604 -0.02263 -0.04941 87 2S -0.01058 0.00792 -0.00533 -0.04778 -0.05403 88 12 C 1S -0.00015 -0.00012 -0.00299 0.00783 0.01041 89 2S 0.00017 0.00038 0.00559 -0.02114 -0.02379 90 2PX -0.01091 -0.00158 -0.00014 0.00465 0.00266 91 2PY -0.00052 0.00046 0.00758 -0.01843 -0.03597 92 2PZ -0.00022 0.00053 -0.00663 -0.03023 -0.06879 93 3S 0.00024 -0.00022 0.00556 -0.02487 -0.02499 94 3PX -0.00530 -0.00197 -0.00066 0.01431 0.01364 95 3PY -0.00043 0.00028 0.00320 -0.01398 -0.01754 96 3PZ -0.00013 0.00008 -0.00296 -0.01517 -0.03147 97 4XX -0.00006 0.00012 -0.00045 -0.00218 -0.00270 98 4YY -0.00011 0.00020 -0.00017 -0.00193 -0.00489 99 4ZZ 0.00021 -0.00024 0.00045 0.00683 0.00960 100 4XY 0.00092 -0.00027 0.00003 -0.00142 -0.00106 101 4XZ -0.00027 -0.00016 0.00008 0.00105 0.00274 102 4YZ -0.00003 -0.00009 0.00035 0.00620 0.00410 103 13 H 1S 0.00141 -0.00110 0.00619 0.03042 0.05761 104 2S 0.00108 -0.00278 0.00408 0.05761 0.08639 105 14 H 1S 0.00634 0.00077 -0.00238 -0.02208 -0.02782 106 2S 0.00596 -0.00001 -0.00378 -0.02124 -0.02631 86 87 88 89 90 86 11 H 1S 0.21525 87 2S 0.17265 0.15700 88 12 C 1S 0.00855 0.00995 2.05057 89 2S -0.01915 -0.02051 -0.05344 0.30585 90 2PX 0.01402 0.02683 0.00246 -0.00258 0.39550 91 2PY -0.03177 -0.06387 0.00078 0.00210 0.00748 92 2PZ 0.00470 0.00494 0.00108 0.00032 -0.00384 93 3S -0.03409 -0.02875 -0.18477 0.28061 0.03121 94 3PX 0.00466 0.00845 0.00061 -0.00740 0.18242 95 3PY -0.01479 -0.02608 0.00049 -0.00218 0.00276 96 3PZ -0.00071 -0.00044 -0.00005 -0.00075 0.00633 97 4XX 0.00222 0.00368 -0.01691 -0.00272 0.00142 98 4YY 0.00462 0.00152 -0.01552 -0.00530 -0.00036 99 4ZZ -0.00389 -0.00334 -0.01777 -0.00063 -0.00535 100 4XY -0.00636 -0.00594 -0.00145 0.00294 -0.01747 101 4XZ -0.00075 0.00004 0.00048 -0.00120 0.00991 102 4YZ -0.00239 -0.00378 0.00039 -0.00102 0.00317 103 13 H 1S -0.02209 -0.02126 -0.05145 0.09939 -0.03593 104 2S -0.02783 -0.02632 -0.00471 0.01825 -0.02818 105 14 H 1S -0.00531 -0.00175 -0.05327 0.10302 -0.20299 106 2S -0.00176 0.00018 -0.00731 0.02275 -0.17847 91 92 93 94 95 91 2PY 0.38819 92 2PZ -0.00495 0.40176 93 3S -0.00008 0.00989 0.28462 94 3PX -0.00484 0.00585 0.01367 0.09152 95 3PY 0.16842 0.00046 -0.00271 -0.00258 0.07635 96 3PZ 0.00230 0.18339 0.00738 0.00749 0.00250 97 4XX -0.01340 0.01046 -0.00074 0.00076 -0.00511 98 4YY 0.01087 0.00963 -0.00467 -0.00017 0.00436 99 4ZZ -0.00070 -0.02332 -0.00041 -0.00264 -0.00064 100 4XY -0.00189 0.00304 0.00203 -0.00777 -0.00123 101 4XZ 0.00256 -0.00722 -0.00148 0.00402 0.00089 102 4YZ 0.00989 -0.00318 -0.00034 0.00156 0.00415 103 13 H 1S -0.00317 -0.26272 0.08228 -0.02280 -0.00470 104 2S -0.00232 -0.23389 0.00454 -0.01440 -0.00371 105 14 H 1S -0.13111 0.11587 0.08508 -0.09075 -0.05672 106 2S -0.12101 0.10759 0.01133 -0.07632 -0.05097 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00452 0.00125 98 4YY 0.00447 -0.00007 0.00120 99 4ZZ -0.01073 -0.00061 -0.00060 0.00192 100 4XY 0.00097 0.00005 -0.00015 0.00012 0.00130 101 4XZ -0.00329 -0.00031 -0.00018 0.00048 -0.00044 102 4YZ -0.00124 -0.00040 0.00017 0.00020 -0.00022 103 13 H 1S -0.12137 -0.00791 -0.00856 0.01708 0.00097 104 2S -0.10779 -0.00760 -0.00723 0.01663 0.00026 105 14 H 1S 0.04694 0.00661 -0.00225 -0.00416 0.01198 106 2S 0.04377 0.00710 -0.00100 -0.00471 0.01066 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00006 0.00058 103 13 H 1S 0.00437 0.00141 0.21337 104 2S 0.00554 0.00164 0.17292 0.16549 105 14 H 1S -0.00864 -0.00610 -0.02263 -0.04940 0.21525 106 2S -0.00787 -0.00538 -0.04779 -0.05402 0.17266 106 106 2S 0.15701 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05262 2 2S -0.01389 0.32805 3 2PX 0.00000 0.00000 0.42461 4 2PY 0.00000 0.00000 0.00000 0.40683 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.33770 6 3S -0.02904 0.19852 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06208 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.12975 10 4XX -0.00156 0.00117 0.00000 0.00000 0.00000 11 4YY -0.00136 -0.00241 0.00000 0.00000 0.00000 12 4ZZ -0.00092 -0.01094 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 -0.00030 0.00000 -0.00182 -0.00004 17 2S -0.00030 0.00713 0.00000 0.03273 0.00066 18 2PX 0.00000 0.00000 0.00052 0.00000 0.00000 19 2PY -0.00182 0.03274 0.00001 0.08523 0.00286 20 2PZ -0.00004 0.00066 0.00000 0.00287 0.00611 21 3S -0.00023 0.00985 -0.00005 0.03053 0.00021 22 3PX 0.00000 0.00004 0.00966 -0.00004 0.00000 23 3PY -0.00143 0.01997 0.00001 0.01993 0.00104 24 3PZ -0.00003 0.00046 0.00000 0.00102 0.00800 25 4XX 0.00000 -0.00041 0.00000 -0.00114 -0.00002 26 4YY -0.00019 0.00328 0.00000 0.00233 0.00028 27 4ZZ 0.00000 -0.00025 0.00000 -0.00053 0.00002 28 4XY 0.00000 0.00000 0.00155 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00004 0.00000 0.00000 30 4YZ -0.00001 0.00013 0.00000 0.00031 0.00130 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00000 -0.00008 -0.00005 -0.00029 0.00000 33 2PX 0.00000 -0.00010 -0.00004 -0.00024 0.00000 34 2PY 0.00000 -0.00024 -0.00008 -0.00056 -0.00001 35 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 36 3S 0.00004 -0.00135 -0.00236 -0.00128 0.00015 37 3PX 0.00006 -0.00110 -0.00022 -0.00201 -0.00004 38 3PY 0.00006 -0.00188 -0.00202 0.00084 0.00017 39 3PZ 0.00000 0.00001 0.00003 -0.00002 -0.00145 40 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 41 4YY 0.00000 0.00003 0.00000 0.00013 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 -0.00078 -0.00276 -0.00094 0.00000 47 2S -0.00077 0.01400 0.03579 0.01291 0.00002 48 2PX -0.00265 0.03600 0.04632 0.03127 0.00050 49 2PY -0.00102 0.01324 0.03096 0.00023 -0.00021 50 2PZ 0.00000 0.00006 0.00048 -0.00023 0.03459 51 3S -0.00060 0.01562 0.03245 0.00664 -0.00016 52 3PX -0.00154 0.01732 0.00358 0.01209 0.00032 53 3PY -0.00068 0.00963 0.01013 0.00010 -0.00019 54 3PZ 0.00000 0.00002 0.00028 -0.00014 0.05095 55 4XX -0.00015 0.00164 -0.00140 0.00235 0.00001 56 4YY 0.00002 -0.00051 -0.00008 -0.00039 0.00000 57 4ZZ 0.00000 -0.00047 -0.00081 -0.00023 0.00000 58 4XY -0.00019 0.00178 0.00252 -0.00004 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00207 60 4YZ 0.00000 0.00000 0.00001 0.00000 0.00061 61 5 H 1S -0.00199 0.03137 0.07545 0.02096 0.00233 62 2S -0.00119 0.01199 0.05008 0.01369 0.00147 63 6 H 1S 0.00000 -0.00015 -0.00012 -0.00051 -0.00001 64 2S 0.00016 -0.00232 -0.00220 -0.00786 -0.00025 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00011 0.00001 0.00048 0.00001 67 8 H 1S 0.00000 -0.00024 -0.00025 -0.00054 0.00000 68 2S 0.00023 -0.00324 -0.00258 -0.00773 -0.00004 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00006 -0.00024 0.00000 0.00000 71 2PX 0.00000 -0.00029 -0.00083 0.00000 -0.00002 72 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 73 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 74 3S 0.00002 -0.00087 -0.00394 0.00000 0.00015 75 3PX 0.00016 -0.00336 -0.00656 0.00000 0.00027 76 3PY 0.00000 0.00000 -0.00001 0.00021 0.00000 77 3PZ 0.00000 -0.00008 -0.00046 0.00000 -0.00066 78 4XX 0.00000 0.00002 0.00012 0.00000 0.00001 79 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 85 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00012 0.00035 0.00003 -0.00001 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 90 2PX 0.00000 -0.00002 -0.00002 -0.00005 0.00000 91 2PY 0.00000 -0.00001 -0.00004 0.00001 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00003 -0.00049 -0.00047 -0.00059 -0.00001 94 3PX 0.00003 -0.00043 0.00060 -0.00099 0.00015 95 3PY 0.00001 -0.00013 -0.00033 0.00018 -0.00001 96 3PZ 0.00000 -0.00002 -0.00004 -0.00001 -0.00010 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 0.00006 0.00014 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00002 0.00001 0.00000 6 7 8 9 10 6 3S 0.21737 7 3PX 0.00000 0.03993 8 3PY 0.00000 0.00000 0.05167 9 3PZ 0.00000 0.00000 0.00000 0.15739 10 4XX 0.00174 0.00000 0.00000 0.00000 0.00131 11 4YY -0.00126 0.00000 0.00000 0.00000 -0.00024 12 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S -0.00023 0.00000 -0.00143 -0.00003 0.00000 17 2S 0.00985 -0.00004 0.02004 0.00046 -0.00041 18 2PX 0.00005 0.00963 -0.00001 0.00000 0.00000 19 2PY 0.03042 0.00004 0.01989 0.00101 -0.00114 20 2PZ 0.00021 0.00000 0.00104 0.00800 -0.00002 21 3S 0.00165 -0.00006 0.01597 -0.00059 -0.00180 22 3PX 0.00006 0.00997 -0.00002 0.00000 0.00000 23 3PY 0.01585 0.00002 0.00389 0.00039 -0.00182 24 3PZ -0.00059 0.00000 0.00038 0.00764 -0.00005 25 4XX -0.00181 0.00000 -0.00182 -0.00005 0.00002 26 4YY 0.00349 0.00000 0.00121 0.00019 -0.00002 27 4ZZ -0.00050 0.00000 -0.00041 -0.00007 0.00000 28 4XY 0.00000 0.00024 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00005 0.00000 0.00004 0.00117 0.00000 31 3 C 1S 0.00000 -0.00006 0.00011 0.00000 0.00000 32 2S -0.00033 0.00078 -0.00229 0.00004 0.00000 33 2PX 0.00097 0.00027 0.00013 0.00003 0.00000 34 2PY -0.00270 0.00234 -0.00505 -0.00005 0.00001 35 2PZ -0.00011 -0.00006 -0.00013 -0.00114 0.00000 36 3S 0.00065 -0.00084 -0.00302 0.00063 0.00003 37 3PX 0.00030 -0.00014 -0.00072 0.00002 0.00006 38 3PY -0.00269 0.00143 -0.00170 0.00034 0.00001 39 3PZ -0.00027 -0.00015 -0.00025 -0.00689 -0.00001 40 4XX -0.00017 0.00003 -0.00032 0.00000 0.00000 41 4YY 0.00033 -0.00012 0.00069 0.00002 0.00000 42 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 43 4XY 0.00013 0.00002 0.00013 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 45 4YZ 0.00000 0.00000 0.00001 0.00005 0.00000 46 4 C 1S -0.00009 -0.00095 -0.00057 0.00001 -0.00013 47 2S 0.00864 0.01477 0.00546 0.00000 0.00153 48 2PX 0.01540 0.00176 0.01394 0.00025 -0.00121 49 2PY 0.01032 0.00575 -0.00007 -0.00014 0.00247 50 2PZ -0.00001 0.00021 -0.00012 0.05096 0.00001 51 3S -0.00272 0.01305 0.00206 -0.00031 0.00100 52 3PX 0.00427 -0.00046 0.00839 0.00032 -0.00042 53 3PY 0.00718 0.00218 0.00198 -0.00021 0.00054 54 3PZ -0.00003 0.00023 -0.00015 0.08676 0.00002 55 4XX 0.00211 -0.00068 0.00088 0.00003 0.00017 56 4YY -0.00118 0.00004 -0.00056 0.00000 -0.00024 57 4ZZ -0.00066 -0.00046 -0.00019 -0.00001 -0.00002 58 4XY 0.00049 0.00005 -0.00005 0.00000 -0.00012 59 4XZ 0.00000 0.00000 0.00000 0.00128 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00035 0.00000 61 5 H 1S 0.04118 0.03187 0.00857 0.00098 0.00395 62 2S 0.03140 0.02637 0.00804 0.00076 0.00417 63 6 H 1S -0.00422 0.00041 -0.00299 -0.00017 0.00000 64 2S -0.01627 0.00058 -0.01159 -0.00075 0.00017 65 7 H 1S 0.00008 -0.00004 0.00027 0.00000 0.00000 66 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 67 8 H 1S -0.00315 -0.00047 -0.00078 0.00000 -0.00003 68 2S -0.00961 -0.00220 -0.00603 -0.00003 -0.00068 69 9 C 1S 0.00001 0.00007 0.00000 0.00000 0.00000 70 2S -0.00064 -0.00176 0.00000 0.00002 0.00002 71 2PX -0.00181 -0.00148 0.00001 -0.00009 0.00016 72 2PY 0.00000 0.00000 0.00010 0.00000 0.00000 73 2PZ 0.00017 0.00017 0.00000 -0.00123 0.00001 74 3S -0.00091 -0.00657 0.00000 0.00079 0.00041 75 3PX -0.00307 -0.00272 0.00001 0.00069 0.00097 76 3PY 0.00000 0.00000 0.00061 0.00000 0.00000 77 3PZ 0.00041 -0.00011 0.00000 -0.00350 0.00005 78 4XX 0.00023 0.00040 0.00000 0.00011 0.00000 79 4YY -0.00007 -0.00011 0.00000 0.00004 0.00000 80 4ZZ -0.00002 -0.00002 0.00000 -0.00005 0.00000 81 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 82 4XZ -0.00001 0.00001 0.00000 0.00023 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 85 2S -0.00055 0.00001 0.00000 -0.00523 -0.00003 86 11 H 1S 0.00008 0.00010 0.00004 -0.00001 0.00000 87 2S 0.00092 0.00125 0.00039 -0.00010 -0.00002 88 12 C 1S 0.00003 0.00003 0.00002 0.00000 0.00000 89 2S -0.00051 -0.00057 -0.00029 -0.00004 0.00000 90 2PX -0.00157 -0.00092 -0.00112 0.00000 0.00000 91 2PY -0.00017 -0.00041 0.00018 -0.00005 0.00000 92 2PZ -0.00004 -0.00004 -0.00003 0.00003 0.00000 93 3S -0.00430 -0.00209 -0.00208 -0.00008 0.00001 94 3PX -0.00608 -0.00114 -0.00276 0.00045 0.00006 95 3PY -0.00039 -0.00026 0.00020 -0.00006 -0.00007 96 3PZ -0.00017 -0.00013 -0.00007 -0.00020 0.00000 97 4XX 0.00000 0.00008 -0.00008 0.00000 0.00000 98 4YY 0.00000 -0.00006 0.00002 0.00000 0.00000 99 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 100 4XY 0.00002 0.00003 0.00003 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 104 2S 0.00080 0.00058 0.00067 0.00131 0.00000 105 14 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 106 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 11 12 13 14 15 11 4YY 0.00129 12 4ZZ 0.00008 0.00088 13 4XY 0.00000 0.00000 0.00134 14 4XZ 0.00000 0.00000 0.00000 0.00046 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 16 2 C 1S -0.00019 0.00000 0.00000 0.00000 -0.00001 17 2S 0.00328 -0.00025 0.00000 0.00000 0.00013 18 2PX 0.00000 0.00000 0.00155 0.00004 0.00000 19 2PY 0.00233 -0.00053 0.00000 0.00000 0.00031 20 2PZ 0.00028 0.00002 0.00000 0.00000 0.00130 21 3S 0.00347 -0.00050 0.00000 0.00000 0.00005 22 3PX 0.00000 0.00000 0.00024 0.00000 0.00000 23 3PY 0.00121 -0.00041 0.00000 0.00000 0.00004 24 3PZ 0.00019 -0.00007 0.00000 0.00000 0.00117 25 4XX -0.00002 0.00000 0.00000 0.00000 0.00000 26 4YY -0.00002 -0.00006 0.00000 0.00000 0.00000 27 4ZZ -0.00006 0.00001 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 -0.00023 -0.00001 0.00000 29 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00010 31 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 2S 0.00001 0.00000 0.00002 0.00000 0.00000 33 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 34 2PY 0.00004 0.00000 0.00006 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 36 3S 0.00012 0.00002 0.00019 0.00000 0.00000 37 3PX 0.00009 -0.00001 0.00003 0.00000 -0.00001 38 3PY 0.00021 0.00003 0.00019 0.00000 0.00001 39 3PZ 0.00003 -0.00001 -0.00001 -0.00005 0.00031 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00001 0.00000 -0.00020 0.00000 0.00000 47 2S -0.00051 -0.00044 0.00175 0.00000 0.00001 48 2PX -0.00052 -0.00066 0.00215 0.00000 0.00002 49 2PY -0.00043 -0.00030 -0.00005 0.00001 0.00000 50 2PZ 0.00000 0.00000 0.00001 0.00178 0.00078 51 3S -0.00059 -0.00084 0.00084 -0.00001 0.00000 52 3PX -0.00050 -0.00042 0.00009 0.00000 0.00000 53 3PY -0.00064 -0.00031 -0.00002 0.00000 0.00000 54 3PZ -0.00002 0.00000 0.00000 0.00109 0.00056 55 4XX -0.00019 -0.00003 -0.00017 0.00000 0.00000 56 4YY 0.00005 0.00001 0.00002 0.00000 0.00000 57 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 58 4XY 0.00000 -0.00004 0.00003 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00007 0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 61 5 H 1S -0.00095 -0.00072 0.00304 0.00030 0.00006 62 2S -0.00164 -0.00070 0.00069 0.00006 0.00001 63 6 H 1S 0.00001 0.00000 0.00006 0.00000 0.00000 64 2S -0.00025 0.00007 0.00030 0.00001 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 67 8 H 1S 0.00011 0.00000 0.00007 0.00000 0.00000 68 2S 0.00110 0.00009 0.00016 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S -0.00012 0.00001 0.00000 0.00002 0.00000 75 3PX -0.00029 0.00004 0.00000 0.00004 0.00000 76 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 77 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00001 0.00001 -0.00002 0.00000 0.00000 94 3PX -0.00006 0.00000 -0.00005 0.00001 0.00000 95 3PY 0.00004 0.00000 0.00001 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05262 17 2S -0.01389 0.32805 18 2PX 0.00000 0.00000 0.42452 19 2PY 0.00000 0.00000 0.00000 0.40694 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.33769 21 3S -0.02904 0.19853 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.06207 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07711 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.12977 25 4XX -0.00156 0.00120 0.00000 0.00000 0.00000 26 4YY -0.00135 -0.00243 0.00000 0.00000 0.00000 27 4ZZ -0.00092 -0.01094 0.00000 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S 0.00000 -0.00078 -0.00273 -0.00097 0.00000 32 2S -0.00077 0.01400 0.03544 0.01326 0.00002 33 2PX -0.00262 0.03565 0.04509 0.03178 0.00050 34 2PY -0.00104 0.01359 0.03147 0.00044 -0.00021 35 2PZ 0.00000 0.00006 0.00048 -0.00023 0.03459 36 3S -0.00060 0.01562 0.03220 0.00689 -0.00016 37 3PX -0.00152 0.01710 0.00334 0.01228 0.00032 38 3PY -0.00070 0.00984 0.01030 -0.00003 -0.00019 39 3PZ 0.00000 0.00002 0.00027 -0.00014 0.05096 40 4XX -0.00014 0.00160 -0.00143 0.00236 0.00001 41 4YY 0.00002 -0.00050 -0.00002 -0.00041 0.00000 42 4ZZ 0.00000 -0.00047 -0.00080 -0.00024 0.00000 43 4XY -0.00019 0.00181 0.00251 -0.00003 0.00001 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00205 45 4YZ 0.00000 0.00000 0.00001 0.00000 0.00063 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00008 -0.00005 -0.00029 0.00000 48 2PX 0.00000 -0.00010 -0.00004 -0.00024 -0.00001 49 2PY 0.00000 -0.00023 -0.00008 -0.00055 -0.00001 50 2PZ 0.00000 0.00000 0.00000 -0.00001 -0.00004 51 3S 0.00004 -0.00135 -0.00240 -0.00124 0.00015 52 3PX 0.00006 -0.00112 -0.00026 -0.00200 -0.00004 53 3PY 0.00006 -0.00185 -0.00202 0.00088 0.00017 54 3PZ 0.00000 0.00001 0.00003 -0.00002 -0.00145 55 4XX 0.00000 -0.00001 0.00000 -0.00003 0.00000 56 4YY 0.00000 0.00003 0.00000 0.00013 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00007 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 61 5 H 1S 0.00000 -0.00014 -0.00011 -0.00051 -0.00001 62 2S 0.00016 -0.00232 -0.00213 -0.00793 -0.00026 63 6 H 1S -0.00199 0.03137 0.07610 0.02032 0.00232 64 2S -0.00119 0.01198 0.05051 0.01327 0.00145 65 7 H 1S 0.00000 -0.00024 -0.00024 -0.00055 0.00000 66 2S 0.00023 -0.00324 -0.00250 -0.00780 -0.00004 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00011 0.00001 0.00048 0.00001 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00001 -0.00002 -0.00001 0.00000 71 2PX 0.00000 -0.00002 -0.00002 -0.00004 0.00000 72 2PY 0.00000 -0.00001 -0.00003 0.00001 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00003 -0.00049 -0.00048 -0.00058 -0.00001 75 3PX 0.00003 -0.00043 0.00059 -0.00098 0.00015 76 3PY 0.00001 -0.00013 -0.00033 0.00017 -0.00001 77 3PZ 0.00000 -0.00002 -0.00004 -0.00001 -0.00010 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00001 0.00000 0.00006 0.00014 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00002 0.00001 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00006 -0.00024 0.00000 0.00000 90 2PX 0.00000 -0.00030 -0.00083 0.00000 -0.00002 91 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 92 2PZ 0.00000 -0.00001 -0.00003 0.00000 -0.00004 93 3S 0.00002 -0.00087 -0.00395 0.00001 0.00015 94 3PX 0.00016 -0.00337 -0.00660 0.00001 0.00027 95 3PY 0.00000 0.00001 0.00003 0.00020 0.00000 96 3PZ 0.00000 -0.00008 -0.00046 0.00000 -0.00066 97 4XX 0.00000 0.00002 0.00012 0.00000 0.00001 98 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00001 0.00000 0.00001 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 104 2S 0.00000 0.00007 0.00024 0.00000 -0.00082 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00012 0.00035 0.00004 -0.00001 21 22 23 24 25 21 3S 0.21737 22 3PX 0.00000 0.03993 23 3PY 0.00000 0.00000 0.05166 24 3PZ 0.00000 0.00000 0.00000 0.15741 25 4XX 0.00180 0.00000 0.00000 0.00000 0.00132 26 4YY -0.00131 0.00000 0.00000 0.00000 -0.00024 27 4ZZ -0.00662 0.00000 0.00000 0.00000 -0.00001 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 C 1S -0.00009 -0.00094 -0.00058 0.00001 -0.00012 32 2S 0.00864 0.01463 0.00561 0.00000 0.00148 33 2PX 0.01519 0.00162 0.01410 0.00025 -0.00124 34 2PY 0.01053 0.00583 -0.00019 -0.00014 0.00248 35 2PZ -0.00001 0.00021 -0.00012 0.05096 0.00001 36 3S -0.00273 0.01295 0.00215 -0.00031 0.00094 37 3PX 0.00415 -0.00044 0.00848 0.00032 -0.00044 38 3PY 0.00730 0.00221 0.00184 -0.00021 0.00054 39 3PZ -0.00003 0.00023 -0.00015 0.08677 0.00002 40 4XX 0.00208 -0.00069 0.00089 0.00003 0.00017 41 4YY -0.00116 0.00006 -0.00057 0.00000 -0.00024 42 4ZZ -0.00066 -0.00046 -0.00020 -0.00001 -0.00002 43 4XY 0.00050 0.00005 -0.00005 0.00000 -0.00012 44 4XZ 0.00000 0.00000 0.00000 0.00127 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00036 0.00000 46 4 C 1S 0.00000 -0.00006 0.00011 0.00000 0.00000 47 2S -0.00033 0.00078 -0.00229 0.00004 0.00000 48 2PX 0.00098 0.00032 0.00008 0.00003 0.00000 49 2PY -0.00270 0.00231 -0.00502 -0.00006 0.00001 50 2PZ -0.00011 -0.00007 -0.00013 -0.00114 0.00000 51 3S 0.00065 -0.00087 -0.00299 0.00062 0.00003 52 3PX 0.00029 -0.00013 -0.00075 0.00002 0.00007 53 3PY -0.00269 0.00143 -0.00168 0.00034 0.00001 54 3PZ -0.00027 -0.00016 -0.00025 -0.00689 -0.00001 55 4XX -0.00017 0.00003 -0.00031 0.00000 0.00000 56 4YY 0.00033 -0.00012 0.00068 0.00002 0.00000 57 4ZZ 0.00000 -0.00003 0.00001 0.00000 0.00000 58 4XY 0.00013 0.00002 0.00014 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00000 0.00001 0.00005 0.00000 61 5 H 1S -0.00422 0.00042 -0.00300 -0.00017 0.00000 62 2S -0.01627 0.00062 -0.01162 -0.00075 0.00016 63 6 H 1S 0.04118 0.03214 0.00831 0.00097 0.00404 64 2S 0.03139 0.02661 0.00780 0.00076 0.00424 65 7 H 1S -0.00315 -0.00046 -0.00079 0.00000 -0.00003 66 2S -0.00960 -0.00214 -0.00609 -0.00003 -0.00068 67 8 H 1S 0.00008 -0.00004 0.00028 0.00000 0.00000 68 2S 0.00123 -0.00036 0.00324 0.00005 -0.00001 69 9 C 1S 0.00003 0.00003 0.00002 0.00000 0.00000 70 2S -0.00051 -0.00057 -0.00028 -0.00004 0.00000 71 2PX -0.00158 -0.00095 -0.00110 0.00000 0.00000 72 2PY -0.00016 -0.00040 0.00018 -0.00005 0.00000 73 2PZ -0.00004 -0.00004 -0.00003 0.00003 0.00000 74 3S -0.00430 -0.00213 -0.00204 -0.00008 0.00001 75 3PX -0.00611 -0.00119 -0.00272 0.00046 0.00006 76 3PY -0.00036 -0.00024 0.00018 -0.00006 -0.00007 77 3PZ -0.00017 -0.00013 -0.00007 -0.00020 0.00000 78 4XX 0.00000 0.00008 -0.00008 0.00000 0.00000 79 4YY 0.00000 -0.00006 0.00002 0.00000 0.00000 80 4ZZ 0.00002 0.00001 0.00002 0.00000 0.00000 81 4XY 0.00002 0.00003 0.00003 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00006 0.00007 0.00007 0.00004 0.00000 85 2S 0.00080 0.00059 0.00065 0.00131 0.00000 86 11 H 1S 0.00001 0.00001 0.00000 0.00000 0.00000 87 2S 0.00029 0.00038 0.00011 -0.00005 0.00000 88 12 C 1S 0.00001 0.00007 0.00000 0.00000 0.00000 89 2S -0.00064 -0.00176 -0.00001 0.00002 0.00002 90 2PX -0.00180 -0.00142 -0.00004 -0.00009 0.00016 91 2PY -0.00001 -0.00001 0.00011 0.00000 0.00000 92 2PZ 0.00017 0.00017 0.00000 -0.00123 0.00001 93 3S -0.00090 -0.00656 0.00000 0.00079 0.00041 94 3PX -0.00305 -0.00267 -0.00005 0.00068 0.00098 95 3PY -0.00001 0.00000 0.00063 0.00000 0.00000 96 3PZ 0.00041 -0.00010 0.00000 -0.00350 0.00005 97 4XX 0.00023 0.00039 0.00000 0.00011 0.00000 98 4YY -0.00007 -0.00011 0.00000 0.00004 0.00000 99 4ZZ -0.00002 -0.00002 0.00000 -0.00005 0.00000 100 4XY 0.00000 0.00000 -0.00008 0.00000 0.00000 101 4XZ -0.00001 0.00001 0.00000 0.00023 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00011 -0.00015 0.00000 -0.00076 0.00000 104 2S -0.00055 0.00001 -0.00001 -0.00524 -0.00003 105 14 H 1S 0.00008 0.00010 0.00005 -0.00001 0.00000 106 2S 0.00092 0.00123 0.00041 -0.00010 -0.00002 26 27 28 29 30 26 4YY 0.00129 27 4ZZ 0.00008 0.00088 28 4XY 0.00000 0.00000 0.00133 29 4XZ 0.00000 0.00000 0.00000 0.00045 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 31 3 C 1S 0.00001 0.00000 -0.00020 0.00000 0.00000 32 2S -0.00049 -0.00044 0.00178 0.00000 0.00001 33 2PX -0.00046 -0.00065 0.00215 0.00000 0.00002 34 2PY -0.00047 -0.00031 -0.00004 0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00001 0.00176 0.00080 36 3S -0.00055 -0.00084 0.00085 -0.00001 0.00000 37 3PX -0.00046 -0.00041 0.00009 0.00000 0.00000 38 3PY -0.00065 -0.00032 -0.00002 0.00000 0.00000 39 3PZ -0.00002 0.00000 0.00000 0.00107 0.00057 40 4XX -0.00019 -0.00003 -0.00017 0.00000 0.00000 41 4YY 0.00006 0.00001 0.00002 0.00000 0.00000 42 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 43 4XY 0.00000 -0.00004 0.00004 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00007 0.00003 45 4YZ 0.00000 0.00000 0.00000 0.00004 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00001 0.00000 0.00002 0.00000 0.00000 48 2PX 0.00003 0.00000 0.00003 0.00000 0.00000 49 2PY 0.00004 0.00000 0.00006 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 51 3S 0.00011 0.00002 0.00019 0.00000 0.00000 52 3PX 0.00009 -0.00001 0.00003 0.00000 -0.00001 53 3PY 0.00021 0.00003 0.00019 0.00000 0.00001 54 3PZ 0.00003 -0.00001 -0.00001 -0.00005 0.00031 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00001 0.00000 0.00005 0.00000 0.00000 62 2S -0.00024 0.00007 0.00030 0.00001 0.00000 63 6 H 1S -0.00097 -0.00072 0.00297 0.00030 0.00005 64 2S -0.00170 -0.00070 0.00068 0.00006 0.00001 65 7 H 1S 0.00012 0.00000 0.00006 0.00000 0.00000 66 2S 0.00110 0.00009 0.00015 0.00000 0.00000 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00001 0.00001 -0.00002 0.00000 0.00000 75 3PX -0.00006 0.00000 -0.00005 0.00001 0.00000 76 3PY 0.00004 0.00000 0.00001 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 0.00000 0.00000 0.00001 -0.00001 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00000 0.00000 90 2PX -0.00001 0.00000 0.00000 0.00001 0.00000 91 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S -0.00012 0.00001 0.00000 0.00002 0.00000 94 3PX -0.00030 0.00004 0.00000 0.00004 0.00000 95 3PY 0.00000 0.00000 -0.00006 0.00000 0.00000 96 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05313 32 2S -0.01404 0.32777 33 2PX 0.00000 0.00000 0.41162 34 2PY 0.00000 0.00000 0.00000 0.41507 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.33536 36 3S -0.03054 0.21524 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07829 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07537 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13374 40 4XX -0.00129 -0.00323 0.00000 0.00000 0.00000 41 4YY -0.00163 0.00220 0.00000 0.00000 0.00000 42 4ZZ -0.00090 -0.01112 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 -0.00002 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00002 0.00000 -0.00007 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 51 3S 0.00003 -0.00069 0.00000 -0.00153 0.00004 52 3PX 0.00000 0.00000 -0.00024 0.00000 0.00000 53 3PY 0.00005 -0.00094 0.00001 -0.00121 0.00003 54 3PZ 0.00000 0.00001 0.00000 -0.00004 -0.00139 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 63 6 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 64 2S 0.00026 -0.00360 -0.01130 -0.00006 -0.00016 65 7 H 1S -0.00200 0.03168 0.00000 0.09694 0.00121 66 2S -0.00130 0.01396 0.00001 0.06283 0.00081 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 -0.00003 -0.00005 -0.00011 0.00000 71 2PX 0.00000 -0.00004 -0.00005 -0.00006 0.00000 72 2PY 0.00000 -0.00015 -0.00016 -0.00032 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00001 -0.00023 -0.00086 -0.00199 -0.00003 75 3PX 0.00001 -0.00016 -0.00031 0.00055 0.00022 76 3PY 0.00012 -0.00191 -0.00153 -0.00306 0.00010 77 3PZ 0.00000 0.00000 -0.00001 -0.00015 -0.00011 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00001 0.00003 0.00004 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 0.00011 0.00017 0.00019 0.00000 88 12 C 1S 0.00000 -0.00020 -0.00099 -0.00029 -0.00006 89 2S -0.00019 0.00504 0.01933 0.00534 0.00120 90 2PX -0.00112 0.02227 0.04364 0.01634 0.00345 91 2PY -0.00029 0.00602 0.01692 -0.00002 0.00053 92 2PZ -0.00007 0.00144 0.00386 0.00114 0.00120 93 3S -0.00017 0.00557 0.02424 0.00930 0.00282 94 3PX -0.00161 0.02013 0.01400 0.00966 0.00243 95 3PY -0.00032 0.00383 0.01059 -0.00226 0.00007 96 3PZ -0.00008 0.00119 0.00266 0.00064 0.00063 97 4XX -0.00008 0.00165 -0.00003 0.00152 0.00031 98 4YY 0.00000 -0.00012 -0.00007 -0.00016 0.00002 99 4ZZ 0.00000 -0.00033 -0.00047 -0.00015 0.00003 100 4XY -0.00006 0.00109 0.00168 -0.00002 0.00020 101 4XZ -0.00001 0.00020 0.00029 0.00015 0.00065 102 4YZ 0.00000 0.00006 0.00017 0.00000 0.00018 103 13 H 1S 0.00000 -0.00017 -0.00028 -0.00006 -0.00015 104 2S 0.00019 -0.00314 -0.00292 -0.00083 -0.00452 105 14 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 106 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 36 37 38 39 40 36 3S 0.24459 37 3PX 0.00000 0.05304 38 3PY 0.00000 0.00000 0.04871 39 3PZ 0.00000 0.00000 0.00000 0.16999 40 4XX -0.00322 0.00000 0.00000 0.00000 0.00136 41 4YY 0.00314 0.00000 0.00000 0.00000 -0.00034 42 4ZZ -0.00726 0.00000 0.00000 0.00000 0.00010 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00003 0.00000 0.00005 0.00000 0.00000 47 2S -0.00069 0.00000 -0.00094 0.00001 0.00000 48 2PX 0.00000 -0.00024 -0.00001 0.00000 0.00000 49 2PY -0.00152 0.00000 -0.00120 -0.00004 0.00000 50 2PZ 0.00004 0.00000 0.00003 -0.00139 0.00000 51 3S -0.00539 0.00001 -0.00556 0.00018 0.00002 52 3PX -0.00001 -0.00056 -0.00002 0.00000 0.00000 53 3PY -0.00554 0.00002 -0.00317 0.00004 0.00001 54 3PZ 0.00018 0.00000 0.00005 -0.00830 0.00000 55 4XX 0.00002 0.00000 0.00001 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00003 0.00000 0.00000 57 4ZZ 0.00001 0.00000 0.00002 0.00000 0.00000 58 4XY 0.00000 -0.00004 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 62 2S 0.00174 0.00178 0.00146 -0.00013 0.00001 63 6 H 1S -0.00410 -0.00226 -0.00021 -0.00002 0.00016 64 2S -0.01541 -0.01217 -0.00062 -0.00013 0.00099 65 7 H 1S 0.03862 -0.00003 0.04513 0.00044 -0.00130 66 2S 0.02300 0.00000 0.04193 0.00038 -0.00354 67 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 68 2S 0.00016 0.00000 0.00010 0.00001 0.00000 69 9 C 1S 0.00000 0.00005 0.00003 0.00000 0.00000 70 2S -0.00027 -0.00080 -0.00072 -0.00010 0.00000 71 2PX -0.00054 -0.00051 0.00066 0.00004 0.00000 72 2PY -0.00179 -0.00231 -0.00133 -0.00010 -0.00001 73 2PZ 0.00007 0.00004 0.00008 0.00026 0.00000 74 3S 0.00110 -0.00280 -0.00261 -0.00026 -0.00008 75 3PX 0.00032 -0.00010 0.00291 0.00053 0.00000 76 3PY -0.00486 -0.00348 -0.00283 -0.00001 -0.00023 77 3PZ 0.00021 0.00004 0.00002 0.00026 0.00000 78 4XX 0.00001 0.00006 -0.00001 -0.00001 0.00000 79 4YY 0.00006 0.00003 0.00011 -0.00002 0.00000 80 4ZZ -0.00005 -0.00002 -0.00008 0.00001 0.00000 81 4XY 0.00009 0.00007 0.00004 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 83 4YZ 0.00000 -0.00001 0.00000 0.00005 0.00000 84 10 H 1S -0.00016 -0.00009 -0.00025 0.00026 0.00000 85 2S -0.00131 -0.00005 -0.00081 0.00357 -0.00002 86 11 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 87 2S 0.00093 0.00165 0.00052 0.00000 0.00001 88 12 C 1S 0.00022 -0.00048 -0.00017 -0.00009 -0.00007 89 2S 0.00307 0.00932 0.00366 0.00114 0.00144 90 2PX 0.02204 0.00918 0.00337 0.00136 -0.00056 91 2PY 0.00378 0.00994 -0.00085 -0.00015 0.00142 92 2PZ 0.00053 0.00205 -0.00005 -0.00062 0.00030 93 3S -0.00516 0.00996 0.00581 0.00364 0.00259 94 3PX 0.01573 0.00068 0.00170 0.00119 -0.00010 95 3PY 0.00139 0.00765 -0.00119 -0.00037 0.00100 96 3PZ 0.00019 0.00163 -0.00007 -0.00247 0.00021 97 4XX 0.00172 0.00027 0.00045 0.00032 0.00010 98 4YY -0.00010 -0.00005 -0.00038 0.00016 -0.00007 99 4ZZ -0.00074 -0.00073 0.00004 -0.00026 -0.00002 100 4XY 0.00055 0.00018 0.00011 0.00006 -0.00010 101 4XZ 0.00012 0.00003 0.00003 0.00077 -0.00003 102 4YZ 0.00002 0.00005 0.00000 0.00019 0.00002 103 13 H 1S -0.00108 -0.00220 0.00041 -0.00308 0.00000 104 2S -0.00438 -0.00437 0.00035 -0.01565 -0.00025 105 14 H 1S -0.00262 -0.00179 0.00002 -0.00006 0.00012 106 2S -0.00879 -0.00696 0.00003 -0.00027 0.00078 41 42 43 44 45 41 4YY 0.00182 42 4ZZ -0.00004 0.00093 43 4XY 0.00000 0.00000 0.00094 44 4XZ 0.00000 0.00000 0.00000 0.00074 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 0.00000 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00001 0.00001 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 3PY 0.00003 0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S -0.00002 0.00000 0.00000 0.00000 0.00000 63 6 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 64 2S -0.00043 0.00013 -0.00007 0.00002 0.00000 65 7 H 1S 0.00741 -0.00072 0.00000 0.00000 0.00017 66 2S 0.00657 -0.00078 0.00000 0.00000 0.00003 67 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 68 2S 0.00000 0.00000 0.00000 0.00000 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00001 0.00000 0.00001 0.00000 0.00000 71 2PX 0.00001 0.00000 0.00001 0.00000 0.00000 72 2PY 0.00006 0.00000 0.00005 0.00000 0.00000 73 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 3S 0.00017 -0.00001 0.00007 0.00000 0.00000 75 3PX -0.00001 0.00000 0.00000 0.00000 0.00001 76 3PY 0.00053 -0.00003 0.00013 0.00001 0.00000 77 3PZ 0.00002 0.00000 0.00001 0.00000 0.00001 78 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 85 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S -0.00001 0.00000 0.00000 0.00000 0.00000 88 12 C 1S 0.00000 0.00000 -0.00006 -0.00001 0.00000 89 2S -0.00022 -0.00015 0.00103 0.00016 0.00004 90 2PX -0.00032 -0.00035 0.00172 0.00029 0.00011 91 2PY -0.00017 -0.00007 -0.00004 0.00013 0.00000 92 2PZ -0.00001 0.00003 0.00014 0.00071 0.00011 93 3S -0.00125 -0.00027 0.00062 0.00006 0.00002 94 3PX -0.00081 -0.00036 0.00024 0.00002 0.00003 95 3PY -0.00059 0.00000 0.00002 0.00004 0.00001 96 3PZ -0.00003 -0.00011 0.00004 0.00050 0.00007 97 4XX -0.00010 -0.00004 -0.00006 -0.00003 0.00000 98 4YY 0.00002 0.00000 0.00000 -0.00003 0.00000 99 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 100 4XY 0.00001 -0.00002 0.00002 0.00002 0.00000 101 4XZ 0.00001 0.00000 0.00001 -0.00007 0.00001 102 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 103 13 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 104 2S 0.00005 0.00036 -0.00004 0.00036 0.00001 105 14 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 106 2S -0.00025 -0.00005 -0.00003 0.00003 0.00000 46 47 48 49 50 46 4 C 1S 2.05313 47 2S -0.01404 0.32777 48 2PX 0.00000 0.00000 0.41183 49 2PY 0.00000 0.00000 0.00000 0.41487 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.33536 51 3S -0.03054 0.21525 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07840 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07526 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13374 55 4XX -0.00129 -0.00322 0.00000 0.00000 0.00000 56 4YY -0.00163 0.00219 0.00000 0.00000 0.00000 57 4ZZ -0.00090 -0.01112 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S 0.00000 -0.00023 -0.00077 -0.00001 -0.00001 62 2S 0.00026 -0.00360 -0.01132 -0.00005 -0.00016 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S 0.00000 0.00014 0.00025 0.00027 -0.00001 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S -0.00200 0.03169 0.00000 0.09695 0.00121 68 2S -0.00130 0.01395 0.00000 0.06285 0.00081 69 9 C 1S 0.00000 -0.00020 -0.00098 -0.00030 -0.00006 70 2S -0.00019 0.00504 0.01917 0.00550 0.00120 71 2PX -0.00112 0.02209 0.04278 0.01671 0.00343 72 2PY -0.00030 0.00620 0.01729 0.00010 0.00055 73 2PZ -0.00007 0.00144 0.00382 0.00117 0.00120 74 3S -0.00017 0.00556 0.02400 0.00954 0.00282 75 3PX -0.00160 0.01999 0.01359 0.00990 0.00242 76 3PY -0.00033 0.00398 0.01083 -0.00231 0.00008 77 3PZ -0.00008 0.00119 0.00263 0.00066 0.00062 78 4XX -0.00007 0.00162 -0.00007 0.00153 0.00031 79 4YY 0.00000 -0.00011 -0.00004 -0.00017 0.00002 80 4ZZ 0.00000 -0.00033 -0.00047 -0.00015 0.00003 81 4XY -0.00007 0.00112 0.00169 -0.00002 0.00020 82 4XZ -0.00001 0.00020 0.00029 0.00015 0.00064 83 4YZ 0.00000 0.00006 0.00017 0.00000 0.00018 84 10 H 1S 0.00000 -0.00017 -0.00027 -0.00006 -0.00015 85 2S 0.00019 -0.00315 -0.00290 -0.00085 -0.00452 86 11 H 1S 0.00000 -0.00013 -0.00052 0.00000 0.00000 87 2S 0.00014 -0.00211 -0.00712 0.00001 -0.00003 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 -0.00003 -0.00005 -0.00011 0.00000 90 2PX 0.00000 -0.00004 -0.00005 -0.00005 0.00000 91 2PY 0.00000 -0.00015 -0.00016 -0.00033 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00001 -0.00023 -0.00084 -0.00201 -0.00003 94 3PX 0.00001 -0.00014 -0.00029 0.00056 0.00022 95 3PY 0.00012 -0.00192 -0.00151 -0.00311 0.00011 96 3PZ 0.00000 0.00000 0.00000 -0.00015 -0.00011 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00002 0.00002 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00001 0.00003 0.00004 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 -0.00014 0.00003 -0.00011 0.00055 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00011 0.00017 0.00020 0.00000 51 52 53 54 55 51 3S 0.24459 52 3PX 0.00000 0.05315 53 3PY 0.00000 0.00000 0.04860 54 3PZ 0.00000 0.00000 0.00000 0.17000 55 4XX -0.00321 0.00000 0.00000 0.00000 0.00136 56 4YY 0.00313 0.00000 0.00000 0.00000 -0.00034 57 4ZZ -0.00727 0.00000 0.00000 0.00000 0.00010 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 H 1S -0.00410 -0.00228 -0.00019 -0.00002 0.00016 62 2S -0.01541 -0.01222 -0.00056 -0.00013 0.00097 63 6 H 1S 0.00011 0.00016 0.00009 -0.00001 0.00000 64 2S 0.00174 0.00181 0.00143 -0.00013 0.00001 65 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 66 2S 0.00016 0.00000 0.00010 0.00001 0.00000 67 8 H 1S 0.03861 0.00001 0.04509 0.00044 -0.00130 68 2S 0.02297 0.00000 0.04193 0.00038 -0.00354 69 9 C 1S 0.00022 -0.00047 -0.00017 -0.00009 -0.00007 70 2S 0.00307 0.00921 0.00375 0.00114 0.00141 71 2PX 0.02189 0.00890 0.00350 0.00135 -0.00059 72 2PY 0.00394 0.01014 -0.00090 -0.00015 0.00143 73 2PZ 0.00053 0.00204 -0.00005 -0.00062 0.00030 74 3S -0.00517 0.00981 0.00593 0.00364 0.00255 75 3PX 0.01565 0.00052 0.00179 0.00119 -0.00013 76 3PY 0.00148 0.00780 -0.00127 -0.00037 0.00101 77 3PZ 0.00019 0.00162 -0.00007 -0.00248 0.00021 78 4XX 0.00169 0.00024 0.00046 0.00031 0.00010 79 4YY -0.00008 -0.00002 -0.00039 0.00016 -0.00007 80 4ZZ -0.00074 -0.00073 0.00004 -0.00025 -0.00002 81 4XY 0.00056 0.00018 0.00010 0.00006 -0.00010 82 4XZ 0.00012 0.00003 0.00003 0.00076 -0.00003 83 4YZ 0.00002 0.00006 0.00000 0.00020 0.00002 84 10 H 1S -0.00108 -0.00220 0.00040 -0.00308 0.00000 85 2S -0.00438 -0.00436 0.00033 -0.01565 -0.00024 86 11 H 1S -0.00262 -0.00179 0.00003 -0.00006 0.00012 87 2S -0.00879 -0.00696 0.00002 -0.00028 0.00078 88 12 C 1S 0.00000 0.00005 0.00003 0.00000 0.00000 89 2S -0.00027 -0.00079 -0.00073 -0.00010 0.00000 90 2PX -0.00053 -0.00047 0.00065 0.00004 0.00000 91 2PY -0.00180 -0.00230 -0.00137 -0.00010 -0.00001 92 2PZ 0.00007 0.00004 0.00008 0.00026 0.00000 93 3S 0.00110 -0.00276 -0.00266 -0.00026 -0.00008 94 3PX 0.00033 -0.00004 0.00287 0.00052 0.00000 95 3PY -0.00489 -0.00346 -0.00288 -0.00001 -0.00023 96 3PZ 0.00021 0.00004 0.00002 0.00025 0.00000 97 4XX 0.00001 0.00005 -0.00001 -0.00001 0.00000 98 4YY 0.00007 0.00003 0.00011 -0.00002 0.00000 99 4ZZ -0.00005 -0.00002 -0.00008 0.00001 0.00000 100 4XY 0.00009 0.00007 0.00005 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 102 4YZ 0.00000 -0.00001 0.00000 0.00005 0.00000 103 13 H 1S -0.00017 -0.00009 -0.00025 0.00027 0.00000 104 2S -0.00131 -0.00004 -0.00082 0.00358 -0.00002 105 14 H 1S 0.00006 0.00015 0.00001 0.00001 0.00000 106 2S 0.00093 0.00164 0.00054 0.00000 0.00001 56 57 58 59 60 56 4YY 0.00183 57 4ZZ -0.00004 0.00093 58 4XY 0.00000 0.00000 0.00094 59 4XZ 0.00000 0.00000 0.00000 0.00075 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00022 61 5 H 1S -0.00001 0.00000 -0.00001 0.00000 0.00000 62 2S -0.00043 0.00013 -0.00006 0.00002 0.00000 63 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2S -0.00002 0.00000 0.00000 0.00000 0.00000 65 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 66 2S 0.00000 0.00000 0.00000 0.00000 0.00000 67 8 H 1S 0.00742 -0.00072 0.00000 0.00000 0.00017 68 2S 0.00657 -0.00078 0.00000 0.00000 0.00003 69 9 C 1S 0.00000 0.00000 -0.00006 -0.00001 0.00000 70 2S -0.00022 -0.00015 0.00105 0.00016 0.00004 71 2PX -0.00029 -0.00035 0.00173 0.00028 0.00011 72 2PY -0.00019 -0.00007 -0.00004 0.00013 0.00000 73 2PZ -0.00001 0.00003 0.00015 0.00070 0.00012 74 3S -0.00122 -0.00027 0.00063 0.00006 0.00002 75 3PX -0.00077 -0.00036 0.00024 0.00002 0.00003 76 3PY -0.00060 0.00000 0.00001 0.00004 0.00001 77 3PZ -0.00002 -0.00011 0.00005 0.00049 0.00007 78 4XX -0.00010 -0.00004 -0.00006 -0.00003 0.00000 79 4YY 0.00002 0.00000 0.00000 -0.00003 0.00000 80 4ZZ 0.00000 0.00002 -0.00002 -0.00001 0.00000 81 4XY 0.00001 -0.00002 0.00002 0.00002 0.00000 82 4XZ 0.00001 0.00000 0.00001 -0.00006 0.00001 83 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00000 84 10 H 1S 0.00000 0.00003 0.00000 0.00009 0.00001 85 2S 0.00004 0.00036 -0.00005 0.00036 0.00001 86 11 H 1S -0.00001 0.00000 0.00000 0.00001 0.00000 87 2S -0.00025 -0.00005 -0.00004 0.00003 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00001 0.00000 0.00001 0.00000 0.00000 90 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 91 2PY 0.00006 0.00000 0.00005 0.00000 0.00000 92 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 3S 0.00017 -0.00001 0.00006 0.00000 0.00000 94 3PX -0.00001 0.00000 0.00000 0.00000 0.00001 95 3PY 0.00054 -0.00003 0.00012 0.00001 0.00000 96 3PZ 0.00002 0.00000 0.00001 0.00000 0.00001 97 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S -0.00001 0.00003 -0.00001 -0.00002 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S -0.00002 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 5 H 1S 0.21740 62 2S 0.11592 0.16575 63 6 H 1S -0.00001 -0.00068 0.21740 64 2S -0.00068 -0.00374 0.11592 0.16575 65 7 H 1S 0.00000 0.00000 -0.00002 -0.00103 0.21636 66 2S 0.00000 -0.00016 -0.00114 -0.00584 0.11352 67 8 H 1S -0.00002 -0.00103 0.00000 0.00000 0.00000 68 2S -0.00114 -0.00584 0.00000 -0.00016 0.00000 69 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00009 0.00000 0.00000 0.00000 71 2PX 0.00000 0.00044 0.00000 0.00000 0.00000 72 2PY 0.00000 0.00003 0.00000 0.00000 0.00000 73 2PZ 0.00000 0.00002 0.00000 0.00000 0.00000 74 3S 0.00009 0.00148 0.00000 0.00007 0.00005 75 3PX 0.00025 0.00364 0.00000 -0.00012 -0.00001 76 3PY 0.00002 0.00026 0.00000 -0.00005 0.00018 77 3PZ 0.00001 0.00016 0.00000 0.00000 0.00000 78 4XX 0.00000 -0.00001 0.00000 0.00000 0.00000 79 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 80 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000 85 2S 0.00000 -0.00017 0.00000 0.00001 0.00000 86 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 87 2S 0.00000 -0.00014 0.00000 0.00001 0.00000 88 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 89 2S 0.00000 0.00000 0.00000 0.00009 -0.00012 90 2PX 0.00000 0.00000 0.00000 0.00044 -0.00019 91 2PY 0.00000 0.00000 0.00000 0.00002 -0.00031 92 2PZ 0.00000 0.00000 0.00000 0.00002 -0.00002 93 3S 0.00000 0.00007 0.00009 0.00148 -0.00333 94 3PX 0.00000 -0.00012 0.00025 0.00366 -0.00223 95 3PY 0.00000 -0.00006 0.00002 0.00024 -0.00254 96 3PZ 0.00000 0.00000 0.00001 0.00016 -0.00023 97 4XX 0.00000 0.00000 0.00000 -0.00001 -0.00001 98 4YY 0.00000 0.00000 0.00000 0.00000 0.00004 99 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00003 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 104 2S 0.00000 0.00001 0.00000 -0.00017 0.00021 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 106 2S 0.00000 0.00001 0.00000 -0.00014 -0.00067 66 67 68 69 70 66 2S 0.15729 67 8 H 1S 0.00000 0.21637 68 2S 0.00001 0.11352 0.15730 69 9 C 1S 0.00000 0.00000 0.00015 2.05057 70 2S 0.00007 -0.00012 -0.00233 -0.01171 0.30585 71 2PX 0.00003 -0.00019 -0.00337 0.00000 0.00000 72 2PY 0.00031 -0.00032 -0.00555 0.00000 0.00000 73 2PZ 0.00000 -0.00002 -0.00041 0.00000 0.00000 74 3S 0.00073 -0.00333 -0.01237 -0.03405 0.22794 75 3PX 0.00002 -0.00220 -0.00800 0.00000 0.00000 76 3PY 0.00240 -0.00258 -0.01015 0.00000 0.00000 77 3PZ 0.00001 -0.00023 -0.00084 0.00000 0.00000 78 4XX 0.00000 -0.00001 -0.00044 -0.00134 -0.00190 79 4YY 0.00000 0.00004 0.00054 -0.00123 -0.00379 80 4ZZ 0.00000 0.00000 0.00010 -0.00141 -0.00045 81 4XY -0.00001 0.00003 0.00005 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00000 84 10 H 1S 0.00000 0.00000 0.00020 -0.00159 0.02636 85 2S 0.00003 0.00021 0.00213 -0.00043 0.00858 86 11 H 1S 0.00000 -0.00001 -0.00064 -0.00170 0.02779 87 2S -0.00014 -0.00067 -0.00284 -0.00067 0.01077 88 12 C 1S 0.00015 0.00000 0.00000 0.00000 -0.00015 89 2S -0.00233 0.00000 0.00007 -0.00015 0.00386 90 2PX -0.00343 0.00000 0.00003 0.00000 0.00000 91 2PY -0.00548 0.00000 0.00031 -0.00107 0.02219 92 2PZ -0.00041 0.00000 0.00000 -0.00012 0.00254 93 3S -0.01237 0.00005 0.00073 0.00020 0.00234 94 3PX -0.00815 -0.00001 0.00001 0.00000 -0.00001 95 3PY -0.01000 0.00018 0.00241 -0.00141 0.01838 96 3PZ -0.00084 0.00000 0.00001 -0.00018 0.00254 97 4XX -0.00044 0.00000 0.00000 0.00000 -0.00023 98 4YY 0.00053 0.00000 0.00000 -0.00010 0.00216 99 4ZZ 0.00010 0.00000 0.00000 0.00000 -0.00024 100 4XY 0.00006 0.00000 -0.00001 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ -0.00001 0.00000 0.00000 -0.00003 0.00050 103 13 H 1S 0.00020 0.00000 0.00000 0.00000 -0.00014 104 2S 0.00213 0.00000 0.00003 0.00013 -0.00242 105 14 H 1S -0.00064 0.00000 0.00000 0.00000 -0.00012 106 2S -0.00284 0.00000 -0.00014 0.00013 -0.00208 71 72 73 74 75 71 2PX 0.39561 72 2PY 0.00000 0.38806 73 2PZ 0.00000 0.00000 0.40178 74 3S 0.00000 0.00000 0.00000 0.28464 75 3PX 0.10392 0.00000 0.00000 0.00000 0.09148 76 3PY 0.00000 0.09598 0.00000 0.00000 0.00000 77 3PZ 0.00000 0.00000 0.10449 0.00000 0.00000 78 4XX 0.00000 0.00000 0.00000 -0.00045 0.00000 79 4YY 0.00000 0.00000 0.00000 -0.00296 0.00000 80 4ZZ 0.00000 0.00000 0.00000 -0.00026 0.00000 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00196 0.00003 0.09364 0.03057 0.00177 85 2S 0.00113 0.00002 0.06135 0.00316 0.00128 86 11 H 1S 0.05735 0.02316 0.01736 0.03187 0.03610 87 2S 0.03667 0.01555 0.01172 0.00797 0.03445 88 12 C 1S 0.00000 -0.00107 -0.00012 0.00020 0.00000 89 2S 0.00000 0.02218 0.00254 0.00234 0.00001 90 2PX 0.00068 0.00000 0.00000 -0.00001 0.00018 91 2PY 0.00001 0.06445 0.00887 0.02772 0.00000 92 2PZ 0.00000 0.00888 -0.00092 0.00239 -0.00001 93 3S 0.00001 0.02769 0.00238 -0.00686 0.00001 94 3PX 0.00020 0.00000 0.00001 -0.00001 -0.00248 95 3PY -0.00002 0.02480 0.00540 0.02153 -0.00002 96 3PZ 0.00000 0.00599 -0.00196 0.00213 -0.00001 97 4XX 0.00000 -0.00070 -0.00001 -0.00099 0.00000 98 4YY 0.00000 0.00123 0.00094 0.00305 0.00000 99 4ZZ 0.00000 -0.00039 0.00001 -0.00073 0.00000 100 4XY 0.00109 0.00000 0.00000 0.00000 0.00070 101 4XZ 0.00005 0.00000 0.00000 0.00000 0.00009 102 4YZ 0.00000 0.00105 0.00029 0.00027 0.00000 103 13 H 1S 0.00000 -0.00018 -0.00031 -0.00169 -0.00019 104 2S -0.00002 -0.00264 -0.00530 -0.00623 -0.00041 105 14 H 1S -0.00008 -0.00042 0.00000 -0.00231 -0.00032 106 2S -0.00108 -0.00631 0.00001 -0.00715 -0.00130 76 77 78 79 80 76 3PY 0.07641 77 3PZ 0.00000 0.08498 78 4XX 0.00000 0.00000 0.00125 79 4YY 0.00000 0.00000 -0.00002 0.00120 80 4ZZ 0.00000 0.00000 -0.00020 -0.00020 0.00191 81 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 82 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 83 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 10 H 1S 0.00006 0.06163 -0.00095 -0.00097 0.00747 85 2S 0.00006 0.06228 -0.00264 -0.00250 0.00708 86 11 H 1S 0.01411 0.00991 0.00213 -0.00047 -0.00071 87 2S 0.01439 0.01048 0.00288 -0.00042 -0.00171 88 12 C 1S -0.00141 -0.00018 0.00000 -0.00010 0.00000 89 2S 0.01837 0.00254 -0.00023 0.00216 -0.00024 90 2PX 0.00002 0.00000 0.00000 0.00000 0.00000 91 2PY 0.02479 0.00599 -0.00070 0.00123 -0.00039 92 2PZ 0.00542 -0.00196 -0.00001 0.00094 0.00001 93 3S 0.02151 0.00212 -0.00099 0.00305 -0.00073 94 3PX 0.00002 0.00001 0.00000 0.00000 0.00000 95 3PY 0.00847 0.00450 -0.00148 0.00096 -0.00060 96 3PZ 0.00452 -0.00281 -0.00008 0.00066 -0.00032 97 4XX -0.00148 -0.00008 0.00001 0.00001 -0.00001 98 4YY 0.00097 0.00066 0.00001 0.00002 -0.00007 99 4ZZ -0.00060 -0.00032 -0.00001 -0.00007 0.00003 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00016 0.00030 -0.00002 -0.00003 -0.00001 103 13 H 1S -0.00178 -0.00201 0.00000 -0.00001 0.00005 104 2S -0.00498 -0.00932 -0.00018 -0.00045 0.00091 105 14 H 1S -0.00252 0.00000 0.00001 0.00006 0.00000 106 2S -0.00990 0.00000 0.00026 0.00018 -0.00022 81 82 83 84 85 81 4XY 0.00130 82 4XZ 0.00000 0.00072 83 4YZ 0.00000 0.00000 0.00058 84 10 H 1S 0.00000 0.00038 0.00002 0.21337 85 2S 0.00000 0.00012 0.00001 0.11382 0.16547 86 11 H 1S 0.00260 0.00159 0.00070 -0.00046 -0.00766 87 2S 0.00056 0.00035 0.00015 -0.00741 -0.02222 88 12 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00013 89 2S 0.00000 0.00000 0.00050 -0.00014 -0.00241 90 2PX 0.00108 0.00005 0.00000 -0.00001 -0.00002 91 2PY 0.00000 0.00000 0.00105 -0.00018 -0.00264 92 2PZ 0.00000 0.00000 0.00029 -0.00031 -0.00530 93 3S 0.00000 0.00000 0.00027 -0.00169 -0.00621 94 3PX 0.00070 0.00009 0.00000 -0.00021 -0.00044 95 3PY 0.00000 0.00000 0.00016 -0.00176 -0.00494 96 3PZ 0.00000 0.00000 0.00030 -0.00201 -0.00932 97 4XX 0.00000 0.00000 -0.00002 0.00000 -0.00018 98 4YY 0.00000 0.00000 -0.00003 -0.00001 -0.00045 99 4ZZ 0.00000 0.00000 -0.00001 0.00005 0.00091 100 4XY -0.00016 0.00002 0.00000 0.00000 0.00001 101 4XZ 0.00002 0.00000 0.00000 0.00000 -0.00002 102 4YZ 0.00000 0.00000 -0.00002 0.00007 0.00021 103 13 H 1S 0.00000 0.00000 0.00007 0.00000 0.00047 104 2S 0.00001 -0.00002 0.00021 0.00047 0.00576 105 14 H 1S 0.00005 0.00000 0.00000 -0.00002 -0.00118 106 2S 0.00022 0.00000 -0.00001 -0.00090 -0.00487 86 87 88 89 90 86 11 H 1S 0.21525 87 2S 0.11366 0.15700 88 12 C 1S 0.00000 0.00013 2.05057 89 2S -0.00012 -0.00208 -0.01171 0.30585 90 2PX -0.00008 -0.00112 0.00000 0.00000 0.39550 91 2PY -0.00042 -0.00627 0.00000 0.00000 0.00000 92 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 93 3S -0.00231 -0.00715 -0.03405 0.22794 0.00000 94 3PX -0.00034 -0.00135 0.00000 0.00000 0.10393 95 3PY -0.00250 -0.00984 0.00000 0.00000 0.00000 96 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 97 4XX 0.00001 0.00027 -0.00134 -0.00193 0.00000 98 4YY 0.00005 0.00017 -0.00123 -0.00376 0.00000 99 4ZZ -0.00001 -0.00022 -0.00141 -0.00045 0.00000 100 4XY 0.00005 0.00022 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S -0.00002 -0.00091 -0.00159 0.02635 0.00194 104 2S -0.00119 -0.00488 -0.00043 0.00858 0.00112 105 14 H 1S 0.00000 -0.00005 -0.00170 0.02779 0.05680 106 2S -0.00005 0.00003 -0.00067 0.01077 0.03631 91 92 93 94 95 91 2PY 0.38819 92 2PZ 0.00000 0.40176 93 3S 0.00000 0.00000 0.28462 94 3PX 0.00000 0.00000 0.00000 0.09152 95 3PY 0.09596 0.00000 0.00000 0.00000 0.07635 96 3PZ 0.00000 0.10449 0.00000 0.00000 0.00000 97 4XX 0.00000 0.00000 -0.00047 0.00000 0.00000 98 4YY 0.00000 0.00000 -0.00294 0.00000 0.00000 99 4ZZ 0.00000 0.00000 -0.00026 0.00000 0.00000 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.00003 0.09365 0.03057 0.00176 0.00007 104 2S 0.00002 0.06136 0.00317 0.00126 0.00006 105 14 H 1S 0.02377 0.01731 0.03186 0.03576 0.01448 106 2S 0.01595 0.01169 0.00795 0.03412 0.01476 96 97 98 99 100 96 3PZ 0.08499 97 4XX 0.00000 0.00125 98 4YY 0.00000 -0.00002 0.00120 99 4ZZ 0.00000 -0.00020 -0.00020 0.00192 100 4XY 0.00000 0.00000 0.00000 0.00000 0.00130 101 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 13 H 1S 0.06164 -0.00095 -0.00097 0.00747 0.00000 104 2S 0.06229 -0.00265 -0.00250 0.00708 0.00000 105 14 H 1S 0.00988 0.00207 -0.00045 -0.00071 0.00265 106 2S 0.01045 0.00282 -0.00037 -0.00171 0.00057 101 102 103 104 105 101 4XZ 0.00072 102 4YZ 0.00000 0.00058 103 13 H 1S 0.00037 0.00002 0.21337 104 2S 0.00012 0.00001 0.11383 0.16549 105 14 H 1S 0.00157 0.00072 -0.00046 -0.00766 0.21525 106 2S 0.00035 0.00015 -0.00741 -0.02221 0.11366 106 106 2S 0.15701 Gross orbital populations: 1 1 1 C 1S 1.99184 2 2S 0.70864 3 2PX 0.75993 4 2PY 0.73291 5 2PZ 0.57774 6 3S 0.50230 7 3PX 0.20160 8 3PY 0.20086 9 3PZ 0.43063 10 4XX 0.01000 11 4YY 0.00175 12 4ZZ -0.02346 13 4XY 0.01199 14 4XZ 0.00386 15 4YZ 0.00532 16 2 C 1S 1.99184 17 2S 0.70864 18 2PX 0.75966 19 2PY 0.73321 20 2PZ 0.57772 21 3S 0.50232 22 3PX 0.20210 23 3PY 0.20034 24 3PZ 0.43065 25 4XX 0.01012 26 4YY 0.00171 27 4ZZ -0.02346 28 4XY 0.01192 29 4XZ 0.00382 30 4YZ 0.00535 31 3 C 1S 1.99186 32 2S 0.70786 33 2PX 0.74255 34 2PY 0.73854 35 2PZ 0.56637 36 3S 0.53293 37 3PX 0.18338 38 3PY 0.23514 39 3PZ 0.41584 40 4XX 0.00013 41 4YY 0.01413 42 4ZZ -0.02353 43 4XY 0.00951 44 4XZ 0.00645 45 4YZ 0.00196 46 4 C 1S 1.99186 47 2S 0.70786 48 2PX 0.74299 49 2PY 0.73813 50 2PZ 0.56636 51 3S 0.53294 52 3PX 0.18354 53 3PY 0.23499 54 3PZ 0.41585 55 4XX 0.00015 56 4YY 0.01410 57 4ZZ -0.02353 58 4XY 0.00952 59 4XZ 0.00647 60 4YZ 0.00194 61 5 H 1S 0.53343 62 2S 0.34384 63 6 H 1S 0.53343 64 2S 0.34384 65 7 H 1S 0.53224 66 2S 0.34175 67 8 H 1S 0.53227 68 2S 0.34173 69 9 C 1S 1.99208 70 2S 0.68029 71 2PX 0.70629 72 2PY 0.69355 73 2PZ 0.71190 74 3S 0.59794 75 3PX 0.30122 76 3PY 0.25590 77 3PZ 0.33247 78 4XX 0.00166 79 4YY -0.00287 80 4ZZ 0.00724 81 4XY 0.01050 82 4XZ 0.00562 83 4YZ 0.00492 84 10 H 1S 0.52575 85 2S 0.32476 86 11 H 1S 0.53051 87 2S 0.32994 88 12 C 1S 1.99208 89 2S 0.68029 90 2PX 0.70617 91 2PY 0.69370 92 2PZ 0.71187 93 3S 0.59795 94 3PX 0.30088 95 3PY 0.25625 96 3PZ 0.33247 97 4XX 0.00160 98 4YY -0.00282 99 4ZZ 0.00724 100 4XY 0.01052 101 4XZ 0.00561 102 4YZ 0.00492 103 13 H 1S 0.52574 104 2S 0.32476 105 14 H 1S 0.53051 106 2S 0.32995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.826533 0.435958 -0.032217 0.665119 0.361587 -0.047881 2 C 0.435958 4.826562 0.665102 -0.032197 -0.047883 0.361583 3 C -0.032217 0.665102 4.934215 -0.039843 0.005828 -0.050021 4 C 0.665119 -0.032197 -0.039843 4.934260 -0.050020 0.005829 5 H 0.361587 -0.047883 0.005828 -0.050020 0.614983 -0.005106 6 H -0.047881 0.361583 -0.050021 0.005829 -0.005106 0.614986 7 H 0.005069 -0.035835 0.361438 0.000277 -0.000167 -0.008025 8 H -0.035833 0.005069 0.000278 0.361434 -0.008028 -0.000167 9 C -0.035429 -0.027365 -0.028036 0.371952 0.006481 -0.000093 10 H -0.007360 0.003806 0.001466 -0.041273 -0.000178 0.000006 11 H 0.003138 0.000776 0.003798 -0.029602 -0.000148 0.000009 12 C -0.027371 -0.035412 0.371976 -0.028050 -0.000094 0.006481 13 H 0.003815 -0.007382 -0.041260 0.001466 0.000006 -0.000178 14 H 0.000777 0.003143 -0.029603 0.003799 0.000009 -0.000148 7 8 9 10 11 12 1 C 0.005069 -0.035833 -0.035429 -0.007360 0.003138 -0.027371 2 C -0.035835 0.005069 -0.027365 0.003806 0.000776 -0.035412 3 C 0.361438 0.000278 -0.028036 0.001466 0.003798 0.371976 4 C 0.000277 0.361434 0.371952 -0.041273 -0.029602 -0.028050 5 H -0.000167 -0.008028 0.006481 -0.000178 -0.000148 -0.000094 6 H -0.008025 -0.000167 -0.000093 0.000006 0.000009 0.006481 7 H 0.600695 0.000013 0.003776 0.000035 -0.000140 -0.051525 8 H 0.000013 0.600717 -0.051539 0.002541 -0.004158 0.003778 9 C 0.003776 -0.051539 5.031064 0.359863 0.364937 0.372923 10 H 0.000035 0.002541 0.359863 0.606487 -0.037742 -0.036867 11 H -0.000140 -0.004158 0.364937 -0.037742 0.599563 -0.032916 12 C -0.051525 0.003778 0.372923 -0.036867 -0.032916 5.031022 13 H 0.002541 0.000035 -0.036908 0.006697 -0.006990 0.359876 14 H -0.004157 -0.000140 -0.032910 -0.006978 -0.000078 0.364913 13 14 1 C 0.003815 0.000777 2 C -0.007382 0.003143 3 C -0.041260 -0.029603 4 C 0.001466 0.003799 5 H 0.000006 0.000009 6 H -0.000178 -0.000148 7 H 0.002541 -0.004157 8 H 0.000035 -0.000140 9 C -0.036908 -0.032910 10 H 0.006697 -0.006978 11 H -0.006990 -0.000078 12 C 0.359876 0.364913 13 H 0.606521 -0.037739 14 H -0.037739 0.599574 Mulliken charges: 1 1 C -0.115904 2 C -0.115924 3 C -0.123120 4 C -0.123152 5 H 0.122729 6 H 0.122725 7 H 0.126006 8 H 0.125999 9 C -0.298716 10 H 0.149498 11 H 0.139555 12 C -0.298735 13 H 0.149500 14 H 0.139539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006826 2 C 0.006801 3 C 0.002886 4 C 0.002848 9 C -0.009664 12 C -0.009697 APT charges: 1 1 C 0.000920 2 C 0.000940 3 C -0.029390 4 C -0.029372 5 H 0.001365 6 H 0.001365 7 H -0.002483 8 H -0.002501 9 C 0.103891 10 H -0.043332 11 H -0.030974 12 C 0.103905 13 H -0.043346 14 H -0.030989 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002285 2 C 0.002305 3 C -0.031873 4 C -0.031873 9 C 0.029585 12 C 0.029571 Electronic spatial extent (au): = 508.2614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= -0.0014 Z= -0.0006 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2378 YY= -34.5689 ZZ= -38.5584 XY= 0.0006 XZ= 0.0007 YZ= -0.3981 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5506 YY= 1.2194 ZZ= -2.7700 XY= 0.0006 XZ= 0.0007 YZ= -0.3981 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8056 YYY= -0.0042 ZZZ= -0.0012 XYY= -0.2142 XXY= 0.0170 XXZ= 0.0014 XZZ= -2.6605 YZZ= -0.0090 YYZ= -0.0051 XYZ= -0.6641 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.9031 YYYY= -295.4581 ZZZZ= -60.8202 XXXY= 0.0098 XXXZ= 0.0309 YYYX= -0.0344 YYYZ= -4.1190 ZZZX= -0.0091 ZZZY= 1.8272 XXYY= -102.1048 XXZZ= -65.2283 YYZZ= -67.0455 XXYZ= -2.9961 YYXZ= -0.0103 ZZXY= 0.0097 N-N= 2.185579942650D+02 E-N=-9.769054528578D+02 KE= 2.310702920986D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.184924 15.882063 2 O -10.184721 15.887382 3 O -10.181283 15.879063 4 O -10.181275 15.879149 5 O -10.178740 15.878825 6 O -10.178424 15.886177 7 O -0.830304 1.419643 8 O -0.734820 1.480492 9 O -0.734331 1.570657 10 O -0.612574 1.422438 11 O -0.582387 1.404162 12 O -0.500398 0.933241 13 O -0.482825 1.204877 14 O -0.437451 1.017335 15 O -0.414285 1.375156 16 O -0.409558 1.201357 17 O -0.385823 1.195917 18 O -0.364704 1.090268 19 O -0.328123 1.372541 20 O -0.313201 1.333441 21 O -0.299458 1.035130 22 O -0.205540 1.185832 23 V -0.017090 1.275044 24 V 0.087437 1.264538 25 V 0.097607 0.949162 26 V 0.139828 0.930405 27 V 0.141181 1.058454 28 V 0.153422 0.988323 29 V 0.168567 1.270897 30 V 0.173888 1.208603 31 V 0.194523 1.184279 32 V 0.212133 1.077738 33 V 0.234517 1.426718 34 V 0.256360 1.641320 35 V 0.269840 1.467198 36 V 0.342143 1.413651 37 V 0.408932 1.817230 38 V 0.482457 1.629012 39 V 0.487826 1.517319 40 V 0.530970 1.953203 41 V 0.552158 1.763306 42 V 0.582353 1.939055 43 V 0.586159 2.105834 44 V 0.601633 2.226039 45 V 0.608725 2.044944 46 V 0.637401 2.141308 47 V 0.643049 2.560188 48 V 0.648374 1.998371 49 V 0.661988 2.269313 50 V 0.724515 2.229378 51 V 0.734592 2.176117 52 V 0.765707 2.541548 53 V 0.833973 2.579087 54 V 0.850252 2.670570 55 V 0.851705 2.756082 56 V 0.865289 2.638704 57 V 0.876695 2.647918 58 V 0.909519 2.725502 59 V 0.912485 2.524781 60 V 0.943357 2.608274 61 V 0.952771 2.654478 62 V 0.965004 2.506483 63 V 1.063356 2.192868 64 V 1.066550 2.232702 65 V 1.086195 2.133141 66 V 1.166812 2.259681 67 V 1.250677 2.326114 68 V 1.345319 2.443521 69 V 1.385815 2.441719 70 V 1.410667 2.481413 71 V 1.509078 2.638055 72 V 1.517407 2.712494 73 V 1.579163 2.734327 74 V 1.598239 2.740295 75 V 1.703703 2.741422 76 V 1.727504 3.076472 77 V 1.852860 3.098284 78 V 1.861163 3.120976 79 V 1.902033 3.181690 80 V 1.933585 3.448275 81 V 1.943647 3.337738 82 V 2.007192 3.402504 83 V 2.036448 3.319037 84 V 2.054914 3.426303 85 V 2.181368 3.483496 86 V 2.187791 3.599683 87 V 2.226529 3.577843 88 V 2.238306 3.487910 89 V 2.328066 3.649471 90 V 2.383333 3.764806 91 V 2.389472 3.743281 92 V 2.520201 3.898678 93 V 2.530217 4.099667 94 V 2.559940 3.895744 95 V 2.609179 4.085066 96 V 2.679274 4.302100 97 V 2.691898 4.552040 98 V 2.744432 4.443235 99 V 2.945999 4.824700 100 V 3.174952 4.902528 101 V 4.099181 10.157258 102 V 4.160972 10.201488 103 V 4.172063 10.226268 104 V 4.373249 10.217832 105 V 4.386606 10.231071 106 V 4.602483 10.324449 Total kinetic energy from orbitals= 2.310702920986D+02 Exact polarizability: 69.200 -0.002 69.204 0.004 -1.579 34.739 Approx polarizability: 104.985 -0.004 105.301 0.008 -2.437 51.100 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.3514 -8.2566 -4.5903 -0.0005 0.0005 0.0008 Low frequencies --- 189.0125 300.9510 480.9189 Diagonal vibrational polarizability: 0.9956755 1.1423939 3.9899026 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.0125 300.9506 480.9189 Red. masses -- 1.7771 2.2137 2.7305 Frc consts -- 0.0374 0.1181 0.3721 IR Inten -- 0.5329 0.7626 5.2809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.09 0.02 0.03 0.13 0.11 0.11 -0.04 2 6 -0.02 0.01 0.09 -0.02 0.03 0.13 -0.11 0.11 -0.04 3 6 -0.02 0.01 0.05 0.00 0.00 -0.18 -0.09 0.04 0.05 4 6 -0.02 -0.01 -0.05 0.00 0.00 -0.18 0.09 0.05 0.05 5 1 -0.04 -0.04 -0.24 0.04 -0.01 0.13 0.17 0.06 0.15 6 1 -0.04 0.04 0.24 -0.04 -0.01 0.13 -0.17 0.06 0.15 7 1 -0.06 0.02 0.17 0.05 -0.03 -0.45 0.04 0.08 0.34 8 1 -0.06 -0.03 -0.17 -0.05 -0.03 -0.45 -0.04 0.08 0.34 9 6 0.04 -0.05 0.14 0.05 -0.01 0.04 0.13 -0.13 -0.07 10 1 0.29 -0.28 0.18 0.34 -0.08 0.09 0.31 -0.33 -0.03 11 1 -0.07 0.00 0.41 -0.07 0.00 0.29 0.09 0.00 0.19 12 6 0.04 0.05 -0.14 -0.05 -0.01 0.04 -0.13 -0.14 -0.07 13 1 0.29 0.29 -0.18 -0.34 -0.08 0.09 -0.30 -0.33 -0.03 14 1 -0.07 0.00 -0.41 0.07 0.00 0.29 -0.09 0.00 0.19 4 5 6 A A A Frequencies -- 519.3329 572.5937 674.6943 Red. masses -- 2.1598 5.4083 1.2804 Frc consts -- 0.3432 1.0447 0.3434 IR Inten -- 0.2274 0.1691 51.8180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.17 0.21 -0.03 0.03 -0.05 -0.04 -0.02 2 6 0.00 -0.02 -0.17 0.21 0.03 -0.03 0.05 -0.04 -0.02 3 6 -0.03 0.00 0.15 0.00 0.34 0.01 0.04 -0.01 -0.06 4 6 -0.03 0.00 -0.15 0.00 -0.34 -0.01 -0.04 -0.01 -0.06 5 1 0.04 0.08 0.52 0.06 0.22 -0.05 -0.03 0.07 0.43 6 1 0.04 -0.08 -0.52 0.06 -0.22 0.05 0.03 0.07 0.43 7 1 -0.01 -0.01 -0.02 -0.07 0.36 0.19 -0.10 0.05 0.45 8 1 -0.01 0.01 0.02 -0.07 -0.36 -0.19 0.10 0.05 0.45 9 6 0.01 -0.02 -0.01 -0.19 -0.06 0.03 -0.02 0.04 -0.01 10 1 0.31 -0.06 0.04 -0.18 -0.07 0.03 0.19 0.02 0.03 11 1 -0.13 -0.05 0.23 -0.03 0.19 0.03 -0.13 0.01 0.16 12 6 0.01 0.02 0.01 -0.19 0.06 -0.03 0.02 0.04 -0.01 13 1 0.31 0.07 -0.04 -0.18 0.07 -0.03 -0.19 0.02 0.03 14 1 -0.13 0.05 -0.23 -0.03 -0.19 -0.03 0.13 0.01 0.16 7 8 9 A A A Frequencies -- 765.2772 781.6569 858.6884 Red. masses -- 1.6609 1.4976 3.3439 Frc consts -- 0.5731 0.5391 1.4527 IR Inten -- 8.0503 0.7807 0.5481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.06 0.02 0.01 0.04 0.13 0.08 0.02 -0.04 2 6 0.09 -0.06 0.01 0.01 -0.04 -0.13 0.08 -0.02 0.04 3 6 0.02 0.05 0.08 0.01 -0.05 -0.03 0.10 -0.13 0.03 4 6 -0.02 0.05 0.08 0.01 0.05 0.03 0.10 0.13 -0.03 5 1 -0.13 -0.06 -0.23 -0.02 -0.03 -0.26 0.14 -0.04 0.05 6 1 0.13 -0.05 -0.23 -0.02 0.03 0.26 0.14 0.05 -0.05 7 1 -0.07 0.02 -0.15 -0.07 0.02 0.62 0.31 -0.15 -0.06 8 1 0.06 0.02 -0.16 -0.07 -0.02 -0.62 0.31 0.15 0.06 9 6 -0.01 0.03 -0.09 0.00 0.01 0.03 -0.20 0.16 0.06 10 1 0.23 -0.42 -0.03 -0.10 0.00 0.01 0.05 0.04 0.10 11 1 -0.13 0.16 0.31 0.03 0.01 -0.04 -0.25 0.29 0.30 12 6 0.01 0.03 -0.09 0.00 -0.01 -0.03 -0.20 -0.16 -0.06 13 1 -0.22 -0.42 -0.03 -0.10 0.00 -0.01 0.05 -0.04 -0.10 14 1 0.13 0.16 0.31 0.03 -0.01 0.04 -0.25 -0.29 -0.30 10 11 12 A A A Frequencies -- 938.0523 971.1725 972.5337 Red. masses -- 2.2691 2.7576 1.3141 Frc consts -- 1.1764 1.5324 0.7323 IR Inten -- 5.3829 0.6558 2.1930 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.02 0.12 0.20 -0.06 0.02 0.01 -0.08 2 6 -0.05 -0.04 -0.02 0.12 -0.20 0.06 -0.02 0.01 -0.08 3 6 -0.08 0.14 -0.03 -0.05 -0.09 0.00 -0.01 -0.03 0.07 4 6 0.08 0.14 -0.03 -0.05 0.09 -0.01 0.01 -0.03 0.07 5 1 0.18 -0.24 0.08 0.04 0.38 -0.06 0.07 0.12 0.51 6 1 -0.17 -0.24 0.08 0.04 -0.39 0.04 -0.07 0.11 0.51 7 1 -0.24 0.14 -0.05 -0.42 -0.11 -0.10 0.06 -0.09 -0.43 8 1 0.23 0.15 -0.05 -0.42 0.11 0.11 -0.06 -0.09 -0.43 9 6 -0.15 -0.05 0.03 -0.03 -0.09 -0.04 -0.03 0.02 0.00 10 1 -0.13 -0.16 0.03 -0.05 -0.11 -0.04 -0.02 -0.08 0.01 11 1 -0.33 -0.34 0.04 -0.11 -0.19 -0.02 -0.02 0.07 0.05 12 6 0.15 -0.05 0.03 -0.03 0.08 0.04 0.03 0.02 0.00 13 1 0.13 -0.16 0.03 -0.05 0.12 0.04 0.02 -0.08 0.01 14 1 0.33 -0.33 0.04 -0.11 0.19 0.02 0.01 0.08 0.05 13 14 15 A A A Frequencies -- 989.3081 1012.6392 1053.4289 Red. masses -- 1.2514 3.2612 1.9996 Frc consts -- 0.7216 1.9704 1.3074 IR Inten -- 0.0478 2.6406 1.1015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 -0.17 -0.09 -0.02 -0.01 -0.02 0.00 2 6 -0.01 0.02 0.08 0.17 -0.09 -0.02 -0.01 0.02 0.00 3 6 0.01 -0.01 -0.05 -0.01 0.17 0.01 0.01 0.01 -0.10 4 6 0.01 0.01 0.05 0.00 0.17 0.01 0.01 -0.01 0.10 5 1 0.07 0.05 0.56 -0.14 -0.04 0.30 -0.04 -0.01 -0.14 6 1 0.07 -0.05 -0.56 0.14 -0.04 0.30 -0.04 0.01 0.14 7 1 -0.04 0.04 0.39 0.00 0.14 -0.21 0.02 0.04 0.14 8 1 -0.04 -0.04 -0.39 0.00 0.14 -0.21 0.02 -0.04 -0.14 9 6 0.00 -0.02 0.01 0.17 -0.09 0.03 -0.02 -0.01 -0.18 10 1 -0.06 -0.04 0.00 -0.09 0.21 -0.02 0.48 -0.12 -0.09 11 1 0.01 -0.03 -0.02 0.26 -0.18 -0.26 -0.28 -0.02 0.29 12 6 0.00 0.02 -0.01 -0.17 -0.09 0.03 -0.02 0.01 0.18 13 1 -0.06 0.04 0.00 0.09 0.21 -0.02 0.47 0.12 0.09 14 1 0.01 0.03 0.02 -0.26 -0.19 -0.26 -0.28 0.02 -0.29 16 17 18 A A A Frequencies -- 1078.0051 1182.5260 1201.2075 Red. masses -- 1.7037 1.0322 1.1378 Frc consts -- 1.1665 0.8504 0.9673 IR Inten -- 2.0352 0.0086 4.0237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 3 6 -0.05 0.04 -0.03 0.00 0.01 0.00 0.00 0.00 0.06 4 6 -0.05 -0.05 0.03 0.00 -0.01 0.00 0.00 0.00 0.06 5 1 -0.16 0.34 0.04 -0.22 0.39 -0.03 0.04 -0.07 -0.05 6 1 -0.15 -0.34 -0.04 -0.22 -0.39 0.03 -0.04 -0.07 -0.05 7 1 -0.16 0.05 0.04 0.42 0.02 0.04 0.14 -0.01 -0.07 8 1 -0.16 -0.05 -0.04 0.42 -0.02 -0.04 -0.14 -0.01 -0.07 9 6 0.06 0.13 0.01 0.01 0.02 0.02 -0.01 -0.01 -0.05 10 1 0.21 0.26 0.04 -0.05 -0.01 0.01 0.37 0.47 0.00 11 1 0.18 0.38 0.09 -0.16 -0.30 -0.04 -0.20 -0.23 0.05 12 6 0.06 -0.13 -0.01 0.01 -0.02 -0.02 0.01 -0.01 -0.05 13 1 0.21 -0.26 -0.04 -0.05 0.01 -0.01 -0.38 0.47 0.00 14 1 0.18 -0.38 -0.09 -0.16 0.30 0.04 0.20 -0.23 0.05 19 20 21 A A A Frequencies -- 1213.4846 1280.8829 1369.7923 Red. masses -- 1.1002 1.2140 1.2874 Frc consts -- 0.9546 1.1735 1.4232 IR Inten -- 0.9453 5.0215 0.5193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 -0.04 0.01 0.00 0.02 -0.04 0.01 2 6 0.02 0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.04 0.01 3 6 -0.04 -0.03 0.01 0.03 -0.02 0.03 -0.05 -0.01 -0.01 4 6 0.04 -0.03 0.01 0.03 0.02 -0.03 0.05 -0.01 -0.01 5 1 -0.21 0.37 -0.05 -0.13 0.19 0.00 -0.16 0.30 -0.03 6 1 0.21 0.37 -0.05 -0.13 -0.19 0.00 0.16 0.30 -0.03 7 1 -0.53 -0.05 -0.08 0.20 -0.02 0.00 0.33 0.00 0.04 8 1 0.53 -0.04 -0.08 0.20 0.03 0.00 -0.33 0.00 0.04 9 6 0.00 -0.02 0.00 -0.01 -0.06 -0.05 0.05 0.07 0.00 10 1 0.06 0.07 0.00 -0.10 -0.37 -0.06 -0.12 -0.20 -0.02 11 1 -0.05 -0.13 -0.02 0.27 0.42 0.00 -0.22 -0.39 -0.03 12 6 0.00 -0.02 0.00 -0.01 0.06 0.05 -0.05 0.07 0.00 13 1 -0.06 0.07 0.00 -0.10 0.37 0.06 0.12 -0.19 -0.02 14 1 0.05 -0.12 -0.02 0.27 -0.42 0.00 0.23 -0.39 -0.03 22 23 24 A A A Frequencies -- 1379.3904 1418.4425 1456.0213 Red. masses -- 1.5655 1.5848 1.6792 Frc consts -- 1.7551 1.8787 2.0974 IR Inten -- 2.7560 1.4594 0.0650 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.01 0.06 -0.01 0.01 0.14 -0.02 2 6 0.02 0.01 0.00 0.01 0.06 -0.01 0.01 -0.14 0.02 3 6 -0.03 0.03 0.01 0.09 -0.04 0.02 -0.10 0.04 -0.02 4 6 -0.03 -0.03 -0.01 -0.09 -0.04 0.02 -0.10 -0.04 0.02 5 1 0.06 -0.08 0.02 0.22 -0.37 0.03 0.28 -0.35 0.03 6 1 0.06 0.08 -0.02 -0.22 -0.38 0.03 0.28 0.35 -0.03 7 1 -0.13 0.02 -0.02 -0.30 -0.06 -0.03 0.49 0.05 0.06 8 1 -0.13 -0.02 0.02 0.30 -0.05 -0.03 0.49 -0.04 -0.06 9 6 0.05 0.14 -0.03 0.10 0.06 0.00 0.01 0.00 0.00 10 1 -0.26 -0.59 -0.05 -0.12 -0.13 -0.03 0.10 -0.01 0.00 11 1 -0.12 -0.10 0.00 -0.16 -0.36 -0.03 0.08 0.04 -0.06 12 6 0.05 -0.14 0.03 -0.10 0.06 0.00 0.01 0.00 0.00 13 1 -0.27 0.59 0.05 0.12 -0.13 -0.03 0.10 0.01 0.00 14 1 -0.12 0.10 0.00 0.16 -0.36 -0.03 0.08 -0.04 0.06 25 26 27 A A A Frequencies -- 1499.0040 1510.5425 1659.5643 Red. masses -- 1.0805 1.1067 7.0658 Frc consts -- 1.4305 1.4877 11.4656 IR Inten -- 1.7439 2.1570 1.6171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.25 0.27 -0.01 2 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 -0.28 0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 0.16 0.03 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.33 -0.16 -0.03 5 1 0.01 -0.03 0.00 0.02 -0.02 0.01 -0.04 -0.17 0.04 6 1 -0.01 -0.03 0.00 0.02 0.02 -0.01 -0.05 0.17 -0.04 7 1 0.01 0.00 0.00 0.06 0.01 0.01 -0.24 0.18 -0.07 8 1 -0.01 0.00 0.00 0.06 -0.01 -0.01 -0.24 -0.19 0.07 9 6 -0.04 0.03 0.03 0.05 -0.03 -0.03 -0.03 0.03 0.02 10 1 0.42 -0.24 0.09 -0.43 0.21 -0.09 -0.10 -0.03 -0.01 11 1 0.16 -0.10 -0.46 -0.15 0.10 0.47 -0.20 -0.19 0.08 12 6 0.04 0.03 0.03 0.05 0.03 0.03 -0.03 -0.03 -0.02 13 1 -0.42 -0.24 0.09 -0.43 -0.21 0.09 -0.10 0.02 0.01 14 1 -0.16 -0.10 -0.47 -0.15 -0.10 -0.47 -0.21 0.19 -0.08 28 29 30 A A A Frequencies -- 1724.4034 2979.7565 2990.9355 Red. masses -- 5.3629 1.0749 1.0700 Frc consts -- 9.3957 5.6231 5.6395 IR Inten -- 0.5255 14.8575 63.0985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.27 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.29 -0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.41 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 -0.15 0.07 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.25 -0.15 0.07 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 -0.04 0.01 0.00 0.01 0.00 -0.05 0.02 -0.01 -0.05 10 1 -0.07 0.01 -0.01 -0.10 0.01 0.69 -0.10 0.01 0.68 11 1 -0.12 -0.03 0.11 -0.04 0.03 -0.04 -0.13 0.08 -0.09 12 6 0.04 0.01 0.00 0.01 0.00 0.05 -0.02 -0.01 -0.05 13 1 0.07 0.01 -0.01 -0.10 -0.02 -0.70 0.09 0.01 0.67 14 1 0.12 -0.03 0.11 -0.04 -0.03 0.04 0.13 0.08 -0.08 31 32 33 A A A Frequencies -- 3076.0512 3076.4417 3166.1464 Red. masses -- 1.0918 1.0864 1.0837 Frc consts -- 6.0866 6.0582 6.4004 IR Inten -- 26.4218 40.8560 0.2031 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 0.26 -0.09 6 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.50 0.26 -0.09 7 1 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.44 0.05 8 1 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 -0.41 0.05 9 6 -0.05 0.03 -0.04 0.03 -0.02 0.02 0.00 0.00 0.00 10 1 -0.04 0.01 0.16 0.01 0.00 0.00 0.00 0.00 0.00 11 1 0.65 -0.41 0.35 -0.38 0.25 -0.21 0.02 -0.01 0.01 12 6 0.03 0.02 -0.03 0.05 0.03 -0.04 0.00 0.00 0.00 13 1 0.03 0.01 0.14 0.02 0.01 0.08 0.00 0.00 0.00 14 1 -0.37 -0.23 0.20 -0.65 -0.42 0.36 -0.02 -0.01 0.01 34 35 36 A A A Frequencies -- 3173.2427 3187.7291 3197.0934 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4422 6.5645 6.6162 IR Inten -- 7.3515 58.2662 23.5152 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.05 -0.02 0.01 2 6 -0.03 0.02 -0.01 0.04 -0.01 0.01 -0.05 0.02 -0.01 3 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.04 0.00 4 6 0.00 0.05 -0.01 0.00 -0.05 0.01 0.00 -0.04 0.00 5 1 0.37 0.20 -0.07 0.36 0.19 -0.06 0.50 0.27 -0.09 6 1 0.34 -0.18 0.06 -0.39 0.20 -0.07 0.50 -0.26 0.09 7 1 0.00 0.57 -0.06 0.00 0.55 -0.06 0.00 -0.39 0.04 8 1 0.00 -0.57 0.06 0.00 0.56 -0.06 0.00 0.41 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.03 -0.02 0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 0.03 0.02 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.04162 358.01820 674.96952 X 0.99978 0.02115 0.00000 Y -0.02115 0.99978 -0.00106 Z -0.00002 0.00106 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24193 0.12832 Rotational constants (GHZ): 5.05471 5.04092 2.67381 Zero-point vibrational energy 322399.1 (Joules/Mol) 77.05524 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 271.95 433.00 691.93 747.20 823.83 (Kelvin) 970.73 1101.06 1124.63 1235.46 1349.65 1397.30 1399.26 1423.39 1456.96 1515.65 1551.01 1701.39 1728.27 1745.93 1842.90 1970.82 1984.63 2040.82 2094.89 2156.73 2173.33 2387.74 2481.03 4287.20 4303.28 4425.75 4426.31 4555.37 4565.58 4586.43 4599.90 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296116 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289993 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.966 72.362 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.528 14.004 7.348 Vibration 1 0.633 1.855 2.237 Vibration 2 0.693 1.672 1.412 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.612 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328279D-43 -43.483757 -100.125050 Total V=0 0.995538D+13 12.998058 29.929134 Vib (Bot) 0.110877D-55 -55.955157 -128.841510 Vib (Bot) 1 0.105925D+01 0.025000 0.057564 Vib (Bot) 2 0.631582D+00 -0.199570 -0.459528 Vib (Bot) 3 0.347491D+00 -0.459057 -1.057018 Vib (Bot) 4 0.311000D+00 -0.507239 -1.167962 Vib (Bot) 5 0.268097D+00 -0.571707 -1.316405 Vib (V=0) 0.336246D+01 0.526658 1.212674 Vib (V=0) 1 0.167133D+01 0.223063 0.513621 Vib (V=0) 2 0.130554D+01 0.115790 0.266617 Vib (V=0) 3 0.110889D+01 0.044889 0.103361 Vib (V=0) 4 0.108883D+01 0.036960 0.085104 Vib (V=0) 5 0.106734D+01 0.028303 0.065171 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105148D+06 5.021800 11.563123 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005765 -0.000006538 0.000075529 2 6 0.000025824 -0.000004478 -0.000117546 3 6 -0.000046206 -0.000007800 -0.000004947 4 6 -0.000049468 0.000000811 -0.000011020 5 1 -0.000000456 -0.000000432 0.000000427 6 1 -0.000004055 0.000005192 0.000039340 7 1 -0.000003122 0.000021052 0.000012605 8 1 0.000003666 0.000023888 -0.000026213 9 6 0.000087319 -0.000008767 0.000038952 10 1 -0.000026923 -0.000021281 -0.000005467 11 1 -0.000005876 0.000026122 0.000001469 12 6 0.000039637 0.000014164 -0.000035168 13 1 -0.000006213 -0.000019015 0.000022105 14 1 -0.000019893 -0.000022919 0.000009934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117546 RMS 0.000032591 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039354 RMS 0.000014178 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00707 0.01187 0.01705 0.01803 Eigenvalues --- 0.02547 0.02637 0.03804 0.04123 0.04526 Eigenvalues --- 0.05233 0.07532 0.08054 0.09379 0.10157 Eigenvalues --- 0.11041 0.11482 0.12465 0.12501 0.18101 Eigenvalues --- 0.18335 0.20186 0.25969 0.27270 0.28417 Eigenvalues --- 0.31773 0.31908 0.32924 0.33649 0.33928 Eigenvalues --- 0.35731 0.35766 0.35866 0.35912 0.56521 Eigenvalues --- 0.57614 Angle between quadratic step and forces= 51.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030859 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77266 -0.00001 0.00000 -0.00002 -0.00002 2.77264 R2 2.53848 0.00001 0.00000 0.00003 0.00003 2.53851 R3 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R4 2.53848 0.00002 0.00000 0.00004 0.00004 2.53851 R5 2.05556 0.00000 0.00000 0.00001 0.00001 2.05557 R6 2.05586 -0.00002 0.00000 -0.00005 -0.00005 2.05581 R7 2.85788 -0.00004 0.00000 -0.00009 -0.00009 2.85779 R8 2.05574 0.00003 0.00000 0.00007 0.00007 2.05581 R9 2.85789 -0.00002 0.00000 -0.00009 -0.00009 2.85780 R10 2.08559 0.00000 0.00000 -0.00002 -0.00002 2.08557 R11 2.07177 0.00002 0.00000 0.00006 0.00006 2.07183 R12 2.90954 0.00001 0.00000 0.00002 0.00002 2.90955 R13 2.08564 -0.00002 0.00000 -0.00007 -0.00007 2.08557 R14 2.07173 0.00003 0.00000 0.00010 0.00010 2.07183 A1 2.10689 0.00000 0.00000 0.00000 0.00000 2.10689 A2 2.06903 0.00000 0.00000 0.00000 0.00000 2.06903 A3 2.10708 0.00000 0.00000 0.00001 0.00001 2.10709 A4 2.10686 0.00000 0.00000 0.00002 0.00002 2.10689 A5 2.06900 0.00000 0.00000 0.00003 0.00003 2.06903 A6 2.10712 0.00000 0.00000 -0.00003 -0.00003 2.10709 A7 2.10852 0.00000 0.00000 -0.00004 -0.00004 2.10848 A8 2.10144 0.00000 0.00000 0.00006 0.00006 2.10151 A9 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A10 2.10849 0.00000 0.00000 0.00000 0.00000 2.10848 A11 2.10163 -0.00002 0.00000 -0.00012 -0.00012 2.10151 A12 2.07096 0.00002 0.00000 0.00014 0.00014 2.07111 A13 1.89218 0.00002 0.00000 0.00029 0.00029 1.89247 A14 1.93503 -0.00002 0.00000 -0.00014 -0.00014 1.93489 A15 1.95306 0.00002 0.00000 0.00010 0.00010 1.95316 A16 1.84965 0.00000 0.00000 -0.00014 -0.00014 1.84951 A17 1.91201 -0.00002 0.00000 -0.00027 -0.00027 1.91174 A18 1.91875 0.00001 0.00000 0.00015 0.00015 1.91890 A19 1.95335 -0.00001 0.00000 -0.00018 -0.00018 1.95317 A20 1.89231 -0.00001 0.00000 0.00015 0.00015 1.89246 A21 1.93506 0.00000 0.00000 -0.00016 -0.00016 1.93490 A22 1.91137 0.00002 0.00000 0.00036 0.00036 1.91173 A23 1.91893 0.00000 0.00000 -0.00003 -0.00003 1.91889 A24 1.84964 -0.00001 0.00000 -0.00012 -0.00012 1.84952 D1 0.24117 -0.00002 0.00000 -0.00052 -0.00052 0.24065 D2 -2.92187 0.00002 0.00000 0.00083 0.00083 -2.92104 D3 -2.92116 -0.00001 0.00000 0.00011 0.00011 -2.92105 D4 0.19898 0.00003 0.00000 0.00147 0.00147 0.20045 D5 3.10416 0.00001 0.00000 0.00087 0.00087 3.10504 D6 0.03314 0.00001 0.00000 0.00060 0.00060 0.03374 D7 -0.01623 0.00000 0.00000 0.00023 0.00023 -0.01601 D8 -3.08726 0.00001 0.00000 -0.00005 -0.00005 -3.08730 D9 3.10421 0.00003 0.00000 0.00084 0.00084 3.10505 D10 0.03349 0.00002 0.00000 0.00030 0.00030 0.03378 D11 -0.01546 -0.00001 0.00000 -0.00054 -0.00054 -0.01600 D12 -3.08619 -0.00002 0.00000 -0.00109 -0.00109 -3.08727 D13 -0.52476 0.00000 0.00000 -0.00012 -0.00012 -0.52488 D14 1.58531 0.00001 0.00000 0.00032 0.00032 1.58563 D15 -2.67429 0.00000 0.00000 0.00017 0.00017 -2.67412 D16 2.68619 -0.00001 0.00000 -0.00065 -0.00065 2.68554 D17 -1.48692 0.00000 0.00000 -0.00021 -0.00021 -1.48712 D18 0.53667 -0.00001 0.00000 -0.00036 -0.00036 0.53631 D19 1.58627 -0.00001 0.00000 -0.00058 -0.00058 1.58569 D20 -2.67341 -0.00002 0.00000 -0.00066 -0.00066 -2.67407 D21 -0.52434 -0.00001 0.00000 -0.00050 -0.00050 -0.52485 D22 -1.48625 -0.00001 0.00000 -0.00084 -0.00084 -1.48709 D23 0.53726 -0.00001 0.00000 -0.00092 -0.00092 0.53633 D24 2.68632 -0.00001 0.00000 -0.00077 -0.00077 2.68556 D25 0.73625 0.00001 0.00000 0.00024 0.00024 0.73648 D26 -1.36275 0.00001 0.00000 -0.00008 -0.00008 -1.36283 D27 2.89487 0.00000 0.00000 -0.00012 -0.00012 2.89474 D28 -1.36283 -0.00001 0.00000 -0.00001 -0.00001 -1.36284 D29 2.82136 -0.00001 0.00000 -0.00033 -0.00033 2.82103 D30 0.79579 -0.00002 0.00000 -0.00037 -0.00037 0.79542 D31 2.89450 0.00000 0.00000 0.00023 0.00023 2.89473 D32 0.79551 0.00000 0.00000 -0.00009 -0.00009 0.79542 D33 -1.23007 0.00000 0.00000 -0.00013 -0.00013 -1.23019 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001237 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.268787D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4672 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3433 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3433 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0879 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5123 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5123 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1036 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0963 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5397 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1037 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0963 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.7157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.5468 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7267 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7144 -DE/DX = 0.0 ! ! A5 A(1,2,6) 118.5452 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7289 -DE/DX = 0.0 ! ! A7 A(2,3,7) 120.8095 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.4039 -DE/DX = 0.0 ! ! A9 A(7,3,12) 118.6651 -DE/DX = 0.0 ! ! A10 A(1,4,8) 120.8073 -DE/DX = 0.0 ! ! A11 A(1,4,9) 120.4147 -DE/DX = 0.0 ! ! A12 A(8,4,9) 118.6575 -DE/DX = 0.0 ! ! A13 A(4,9,10) 108.4139 -DE/DX = 0.0 ! ! A14 A(4,9,11) 110.8692 -DE/DX = 0.0 ! ! A15 A(4,9,12) 111.9022 -DE/DX = 0.0 ! ! A16 A(10,9,11) 105.9772 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.5503 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9362 -DE/DX = 0.0 ! ! A19 A(3,12,9) 111.9185 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.4214 -DE/DX = 0.0 ! ! A21 A(3,12,14) 110.8706 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.5135 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.9465 -DE/DX = 0.0 ! ! A24 A(13,12,14) 105.9766 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 13.818 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -167.411 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -167.3703 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 11.4007 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 177.8555 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 1.899 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) -0.9302 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) -176.8867 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 177.8583 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 1.9185 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.8858 -DE/DX = 0.0 ! ! D12 D(6,2,3,12) -176.8255 -DE/DX = 0.0 ! ! D13 D(2,3,12,9) -30.0668 -DE/DX = 0.0 ! ! D14 D(2,3,12,13) 90.8318 -DE/DX = 0.0 ! ! D15 D(2,3,12,14) -153.2254 -DE/DX = 0.0 ! ! D16 D(7,3,12,9) 153.9074 -DE/DX = 0.0 ! ! D17 D(7,3,12,13) -85.194 -DE/DX = 0.0 ! ! D18 D(7,3,12,14) 30.7488 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) 90.8866 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) -153.1751 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) -30.0426 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -85.1559 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 30.7825 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 153.915 -DE/DX = 0.0 ! ! D25 D(4,9,12,3) 42.1838 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -78.0796 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 165.8636 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) -78.0843 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 161.6522 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 45.5954 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) 165.8427 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 45.5793 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -70.4776 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C6H8|MPG15|22-Feb- 2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq||react_1_reopt||0,1|C,1.2568200642,0.7041350138,-0.1503828407|C ,1.2606712204,-0.732924909,0.145591309|C,0.1158007787,-1.4355733359,0. 1500899764|C,0.1087447523,1.4015564853,-0.1505653877|H,2.2060775065,1. 1962262761,-0.3503211241|H,2.2130009581,-1.2207673363,0.3412785826|H,0 .1206826643,-2.5076073654,0.3352253676|H,0.1080856587,2.4735442939,-0. 3356609396|C,-1.1982524429,0.7247763339,0.1970898609|H,-1.3625476449,0 .8214532709,1.2841485178|H,-2.0419174455,1.2351384881,-0.282184085|C,- 1.1953693392,-0.7646191852,-0.193100136|H,-1.362739543,-0.8613745598,- 1.2797104998|H,-2.0351735777,-1.2790479704,0.2885527486||Version=EM64W -G09RevD.01|State=1-A|HF=-233.4189118|RMSD=4.010e-009|RMSF=3.259e-005| ZeroPoint=0.1227953|Thermal=0.1279742|Dipole=-0.1485254,-0.000301,0.00 00147|DipoleDeriv=0.0235386,0.2321307,-0.0425039,0.0625451,0.0936347,- 0.0430648,-0.0361183,-0.0983533,-0.1144125,0.0253147,-0.2328107,0.0420 511,-0.0630953,0.0922915,-0.0425673,0.0357329,-0.0974449,-0.1147852,0. 0876045,0.0312473,0.054589,-0.0244685,-0.0103857,-0.058285,0.1145077,0 .0506013,-0.1653887,0.0871659,-0.0307745,-0.0551989,0.0247076,-0.01042 6,-0.0585725,-0.1154605,0.0500955,-0.164856,-0.1027868,-0.0786804,0.03 61731,-0.0701461,-0.0018801,0.0302278,0.032216,0.0426716,0.1087609,-0. 1037558,0.0784138,-0.0354632,0.0698385,-0.0011987,0.0297991,-0.0313869 ,0.0421859,0.1090482,0.0215898,0.0105495,-0.0107088,0.0177407,-0.13573 23,0.0425698,-0.024018,0.0483066,0.1066932,0.0218212,-0.0096544,0.0108 193,-0.0168902,-0.1358789,0.0426423,0.0240611,0.048474,0.1065556,0.081 8341,-0.0736834,0.0333852,-0.0548752,0.0226519,0.0061766,0.0406555,-0. 0280444,0.2071878,-0.0130211,0.030454,0.0328031,-0.0630633,0.0474702,- 0.010623,0.0817127,-0.0643093,-0.1644465,-0.0990261,0.0811519,-0.05091 79,0.0764566,-0.0152952,0.033124,-0.0831049,0.0491419,0.0214004,0.0812 493,0.0739348,-0.032995,0.0552122,0.0232016,0.0057482,-0.0401694,-0.02 85997,0.207265,-0.0136103,-0.0308927,-0.0332002,0.0628495,0.0476465,-0 .0108002,-0.081856,-0.064512,-0.1640737,-0.0979183,-0.0813861,0.051167 ,-0.0768116,-0.0160993,0.033625,0.0832282,0.0497869,0.0210513|Polar=69 .1994649,-0.0084116,68.8874533,-0.0553773,-3.6454828,35.0554807|PG=C01 [X(C6H8)]|NImag=0||0.81313008,-0.06504129,0.60665977,-0.06006238,-0.0 8718519,0.14991660,-0.11077526,0.01543498,-0.00380640,0.81304214,-0.01 473643,-0.23102908,0.03908450,0.06561976,0.60727270,0.00380047,0.03902 985,-0.07015084,0.05777601,-0.08709865,0.14941320,0.01126442,-0.029341 14,0.00386004,-0.40925740,-0.16990197,-0.00528294,0.69128513,-0.025424 39,-0.03494605,0.00362419,-0.18583753,-0.21861876,0.00977303,0.1416079 4,0.70062391,0.00248462,0.00861734,0.00683902,-0.00752764,0.00613256,- 0.05484984,0.05049024,-0.08646001,0.16119183,-0.41081532,0.16904486,0. 00661063,0.01098681,0.02958059,-0.00389419,-0.00917291,-0.00736423,0.0 0445751,0.69220971,0.18499633,-0.21699638,0.00910358,0.02565038,-0.034 70236,0.00350538,0.00731915,0.00097291,0.00123076,-0.14195308,0.699462 28,0.00884415,0.00553164,-0.05490995,-0.00253722,0.00849758,0.00686331 ,-0.00443095,0.00123958,-0.00010860,-0.05207257,-0.08614768,0.16156516 ,-0.26762545,-0.10909565,0.04559647,0.00357216,0.00260996,-0.00080389, 0.00079443,0.00067982,0.00012736,-0.02163689,-0.01516226,0.00627907,0. 28524689,-0.11057956,-0.11519334,0.02889401,-0.02842645,-0.00971500,0. 00472487,0.00234861,-0.00531790,0.00185625,0.01701545,0.01167267,-0.00 379443,0.11723729,0.11864792,0.04544775,0.02918282,-0.04708061,0.00531 948,0.00081296,0.00115281,-0.00058760,0.00196461,0.00067127,0.00003183 ,0.00002385,0.00393149,-0.05095228,-0.03142491,0.03676412,0.00343609,- 0.00254753,0.00077260,-0.26900943,0.10853532,-0.04474696,-0.02164839,0 .01501337,-0.00615925,0.00080995,-0.00064406,-0.00013615,0.00061336,0. 00063401,0.00004315,0.28673853,0.02850619,-0.00959956,0.00460975,0.110 01987,-0.11421183,0.02820985,-0.01718207,0.01166342,-0.00375665,-0.002 31369,-0.00533158,0.00186348,-0.00063764,0.00097362,-0.00046292,-0.116 62216,0.11760163,-0.00533485,0.00079950,0.00117195,-0.04457217,0.02849 649,-0.04667987,0.00005437,-0.00003979,0.00395767,0.00057815,0.0019718 6,0.00066946,-0.00004594,-0.00046625,-0.00044011,0.05000141,-0.0306801 7,0.03631805,-0.00411635,-0.00092213,-0.00157188,0.00366357,-0.0298022 1,0.00490303,-0.05663832,0.00402154,-0.00485752,-0.00057275,-0.0005141 7,0.00033181,0.00010543,-0.00142837,0.00032597,0.00107891,0.00040327,0 .00093245,0.05704035,-0.00377290,0.00131709,0.00167171,0.00305936,-0.0 1332102,0.00380610,-0.00047752,-0.32726862,0.05085102,-0.00002703,0.00 078704,-0.00030154,0.00017546,-0.00090555,0.00013880,-0.00018228,0.000 84653,-0.00149990,0.00012602,0.34653675,-0.00156892,0.00111234,0.01098 625,0.00098362,0.00108215,0.00538335,-0.00618132,0.05119874,-0.0433266 9,-0.00109740,0.00024582,-0.00088028,0.00012495,-0.00056086,0.00039140 ,0.00080822,-0.00152707,-0.00678930,0.00432843,-0.05639574,0.03230109, 0.00351744,0.02988671,-0.00491643,-0.00412596,0.00090135,0.00162150,-0 .00057216,0.00050898,-0.00033168,-0.05657305,-0.00260685,0.00467374,0. 00107280,-0.00040796,-0.00095490,0.00009802,0.00143100,-0.00032599,0.0 0036271,-0.00001257,-0.00022207,0.05700914,-0.00297041,-0.01319770,0.0 0379526,0.00375447,0.00133734,0.00166287,0.00002034,0.00078975,-0.0003 0310,0.00189337,-0.32740269,0.05088390,0.00017686,0.00084539,-0.001504 38,-0.00017029,-0.00089966,0.00013847,0.00001399,-0.00012758,-0.000231 61,-0.00164109,0.34665562,-0.00098760,0.00097416,0.00540668,0.00162252 ,0.00111322,0.01097536,0.00109767,0.00025021,-0.00088324,0.00600793,0. 05125362,-0.04335821,-0.00083581,-0.00153199,-0.00678321,-0.00012068,- 0.00056637,0.00039323,0.00021643,-0.00023066,-0.00156239,-0.00416091,- 0.05642801,0.03231700,-0.03337780,-0.00639922,0.01116447,-0.00133421,- 0.00440010,-0.00120776,0.00219146,0.02933892,0.00481994,-0.17499503,-0 .04464764,0.02531770,-0.00112104,0.00259587,0.00181591,0.00048064,-0.0 0054439,-0.00056668,-0.00481094,0.00233076,-0.00026327,0.00282740,0.00 200479,-0.00331238,0.54191236,0.01088424,0.01427069,-0.00387752,-0.002 78206,0.00102052,-0.00258222,0.00821657,-0.02070070,-0.00035403,-0.046 64830,-0.11496713,0.01947314,0.00429590,-0.00146247,0.00144631,-0.0004 7376,-0.00011113,0.00004729,0.00071891,0.00095157,0.00132285,-0.025817 76,-0.00836443,0.00512197,-0.04702591,0.47697965,0.00578747,0.00027990 ,0.00345000,-0.00228383,-0.00082019,-0.00670274,0.00151745,0.01077334, 0.00580436,0.02294788,0.01292235,-0.07728158,-0.00006341,0.00236562,0. 01200676,-0.00007176,0.00017043,-0.00048549,-0.00292440,0.00165357,0.0 0072435,0.00227018,0.00078878,0.00253583,0.03029605,-0.01610235,0.5355 3862,-0.00142562,-0.00255137,0.00080969,0.00057948,-0.00091626,0.00106 008,0.00031501,0.00003568,-0.00076928,-0.01014527,0.00221294,0.0300679 2,-0.00049183,-0.00032748,-0.00244366,-0.00001888,0.00010116,-0.000043 47,0.00011552,0.00001469,0.00001731,-0.00034872,-0.00063028,-0.0002633 1,-0.05147927,0.00567435,0.03605795,0.05708611,-0.00066854,-0.00003191 ,0.00026380,0.00086000,-0.00012300,0.00203632,-0.00133099,0.00178799,0 .00043672,-0.00251668,0.00285282,0.01383003,-0.00017532,-0.00020460,-0 .00118976,0.00005203,0.00004324,-0.00013620,0.00021800,-0.00015121,-0. 00084956,-0.00011512,-0.00061100,-0.00097716,0.00308792,-0.05016603,-0 .01550188,0.00024529,0.05392072,-0.00202526,0.00397795,0.00050128,-0.0 0083839,-0.00254615,0.00028452,0.00141954,0.00006613,-0.00043721,0.008 92669,0.00201617,-0.00549173,0.00016654,0.00001342,0.00021824,0.000040 37,-0.00004844,0.00001878,0.00013582,-0.00012207,-0.00005894,0.0008082 8,0.00017873,-0.00060332,0.02883812,-0.02105573,-0.28190462,-0.0379234 1,0.02235969,0.30957197,-0.00302674,-0.00456026,0.00100774,0.00059173, -0.00078444,-0.00040541,0.00067259,-0.00003732,-0.00022333,-0.02340425 ,0.01452836,-0.01253872,-0.00099052,0.00099625,0.00130370,-0.00000133, 0.00010301,-0.00004585,0.00006009,-0.00010790,0.00003416,0.00133938,-0 .00019606,0.00051112,-0.19995242,0.09141293,-0.08971138,0.00411462,-0. 00235451,0.00118607,0.21857333,-0.00287702,-0.00185448,0.00100120,0.00 022835,-0.00032468,-0.00043042,-0.00314586,-0.00583784,-0.00216362,-0. 01309331,0.00855541,-0.00898843,-0.00043100,0.00053877,0.00095953,0.00 009749,0.00018502,0.00013946,0.00168785,-0.00068489,0.00069381,0.00051 648,0.00088071,-0.00016108,0.09199698,-0.10409302,0.05363928,-0.002374 85,0.00132065,-0.00078620,-0.09880061,0.11493416,0.00048373,0.00150459 ,0.00004518,-0.00001319,-0.00045541,0.00025646,-0.00025054,-0.00245581 ,0.00012374,0.01021856,-0.00459300,0.00348930,0.00037643,-0.00021058,- 0.00035359,-0.00000327,0.00001412,-0.00001030,0.00052691,-0.00022796,0 .00044669,-0.00073705,-0.00030252,0.00045696,-0.09129736,0.05450453,-0 .10022537,-0.02590844,0.01542107,-0.01572779,0.09722649,-0.05774068,0. 10734824,-0.00135213,0.00438961,0.00119992,-0.03342640,0.00617717,-0.0 1100972,-0.17558256,0.04440630,-0.02506877,0.00233980,-0.02919625,-0.0 0479514,0.00047895,0.00054795,0.00056134,-0.00109824,-0.00258644,-0.00 177937,0.00272565,-0.00195542,0.00328372,-0.00478882,-0.00235258,0.000 27546,-0.08188829,0.00033458,-0.00306665,-0.00007387,0.00199843,-0.000 05036,0.00152041,0.02633373,0.00885147,0.54137992,0.00275800,0.0010429 3,-0.00259046,-0.01111400,0.01425544,-0.00388228,0.04642859,-0.1145416 2,0.01919585,-0.00811198,-0.02087135,-0.00035365,0.00047707,-0.0001062 0,0.00004870,-0.00428950,-0.00149327,0.00145704,0.02587742,-0.00825151 ,0.00504586,-0.00074175,0.00093816,0.00133173,-0.00004600,-0.17382571, -0.03013924,-0.00042066,-0.00361810,-0.00174136,-0.00071935,-0.0157769 4,-0.00601011,0.04735168,0.47740606,0.00226680,-0.00081989,-0.00671648 ,-0.00565831,0.00023042,0.00350261,-0.02268114,0.01267099,-0.07710575, -0.00155451,0.01086344,0.00582595,0.00006743,0.00016860,-0.00048696,0. 00010982,0.00237133,0.01201332,-0.00227224,0.00078392,0.00253157,0.002 93631,0.00167510,0.00071526,0.00319776,-0.03014001,-0.08780201,-0.0000 3492,-0.03361350,-0.00872166,0.00085419,0.01351457,0.00305380,-0.03025 092,-0.01653947,0.53559770,0.00057572,0.00091475,-0.00107021,-0.001437 67,0.00255714,-0.00080943,-0.01026558,-0.00225207,-0.03010267,0.000309 92,-0.00004247,0.00076449,-0.00001811,-0.00010175,0.00004423,-0.000483 62,0.00032546,0.00245204,-0.00035515,0.00063194,0.00026597,0.00011624, -0.00001379,-0.00001391,-0.00006260,0.00042925,0.00015831,0.00125974,0 .00075741,-0.00005572,0.00051631,0.00033062,0.00069744,-0.05165687,-0. 00572457,-0.03672302,0.05733197,-0.00084963,-0.00011769,0.00203299,0.0 0065626,-0.00002164,0.00025791,0.00251735,0.00284043,0.01368626,0.0013 2862,0.00179337,0.00043814,-0.00005277,0.00004253,-0.00013576,0.000168 60,-0.00020221,-0.00117876,0.00011480,-0.00060784,-0.00097520,-0.00021 903,-0.00015174,-0.00084872,-0.00208613,-0.00364779,-0.03362317,-0.000 72783,-0.00713021,-0.00229836,0.00005044,0.00211112,0.00022185,-0.0031 2890,-0.05016000,-0.01551185,-0.00018785,0.05391550,0.00085023,-0.0025 4706,0.00028611,0.00201533,0.00398196,0.00049911,-0.00891914,0.0019871 1,-0.00535237,-0.00142252,0.00006087,-0.00043540,-0.00004002,-0.000048 27,0.00001882,-0.00016358,0.00001148,0.00020946,-0.00081003,0.00017222 ,-0.00060265,-0.00013587,-0.00012258,-0.00005883,0.00002582,-0.0017501 7,-0.00874982,0.00006755,-0.00230326,0.00119535,0.00063163,-0.00000964 ,0.00115346,-0.02947205,-0.02103347,-0.28166139,0.03861576,0.02239355, 0.30929458,0.00059095,0.00078768,0.00040574,-0.00306957,0.00456014,-0. 00100078,-0.02338570,-0.01469700,0.01266048,0.00065927,0.00005962,0.00 023188,-0.00000019,-0.00010386,0.00004510,-0.00099561,-0.00100358,-0.0 0130411,0.00134129,0.00019740,-0.00051338,0.00006558,0.00011067,-0.000 03652,0.00160974,0.00078105,-0.00091385,0.00051298,-0.00005792,-0.0006 2828,-0.00001320,-0.00046884,-0.00017118,-0.19857754,-0.09172494,0.089 74276,0.00416971,0.00241608,-0.00124312,0.21709228,-0.00022458,-0.0003 2429,-0.00042780,0.00287659,-0.00181864,0.00098739,0.01292100,0.008553 08,-0.00896934,0.00316543,-0.00582501,-0.00217177,-0.00009771,0.000184 17,0.00014014,0.00042876,0.00053578,0.00095096,-0.00051492,0.00087925, -0.00016153,-0.00168240,-0.00069216,0.00069906,-0.02620585,-0.01588402 ,0.01359358,-0.00033539,0.00211063,-0.00001377,0.00046947,0.00004603,0 .00032991,-0.09231986,-0.10499789,0.05434634,0.00237594,0.00133617,-0. 00079272,0.09914351,0.11589691,0.00001379,-0.00045794,0.00025481,-0.00 047980,0.00148855,0.00005256,-0.01010568,-0.00459232,0.00347579,0.0002 6201,-0.00245702,0.00012108,0.00000311,0.00001453,-0.00001042,-0.00037 391,-0.00020882,-0.00034685,0.00073522,-0.00029948,0.00045555,-0.00052 514,-0.00023091,0.00044888,-0.00882830,-0.00605406,0.00309172,-0.00069 400,0.00022367,0.00115512,0.00016960,0.00033222,-0.00005678,0.09132107 ,0.05521086,-0.10074595,0.02577674,0.01554114,-0.01579643,-0.09727472, -0.05851044,0.10790092||-0.00000577,0.00000654,-0.00007553,-0.00002582 ,0.00000448,0.00011755,0.00004621,0.00000780,0.00000495,0.00004947,-0. 00000081,0.00001102,0.00000046,0.00000043,-0.00000043,0.00000406,-0.00 000519,-0.00003934,0.00000312,-0.00002105,-0.00001261,-0.00000367,-0.0 0002389,0.00002621,-0.00008732,0.00000877,-0.00003895,0.00002692,0.000 02128,0.00000547,0.00000588,-0.00002612,-0.00000147,-0.00003964,-0.000 01416,0.00003517,0.00000621,0.00001901,-0.00002210,0.00001989,0.000022 92,-0.00000993|||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 1 minutes 53.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:10:17 2018.