Entering Gaussian System, Link 0=g03 Input=c0019.gjf Output=c0019.log Initial command: l1.exe .\gxx.inp c0019.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2504. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 17-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------------ # b3lyp/6-31g* pop=full gfprint freq=raman ------------------------------------------ 1/10=4,30=1,38=1121/1,3,6; 2/17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4/69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120/3; 99//99; ------------------------------------- Mesitylene ( 1,3,5-Trimethylbenzene ) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.70281 -1.22226 0.00025 C 0.69776 -1.20181 0.00018 C 1.41211 -0.00031 -0.00025 C 0.69448 1.20289 -0.0007 C -0.70314 1.21938 -0.00016 C -1.38703 -0.00322 0.0003 H 1.24243 -2.14426 0.00031 H 1.23701 2.14705 -0.0013 H -2.47644 -0.00305 0.00053 C -1.4612 -2.53048 -0.00173 H -0.78033 -3.38742 0.01845 H -2.12461 -2.61116 0.86845 H -2.09162 -2.62736 -0.89469 C 2.924 0.00822 0.00074 H 3.32953 -1.00848 -0.01039 H 3.32277 0.53607 -0.87467 H 3.32162 0.51591 0.88862 C -1.46743 2.52416 0.00123 H -0.79087 3.38456 -0.01478 H -2.12792 2.60272 -0.87141 H -2.10204 2.61588 0.89176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702806 -1.222258 0.000254 2 6 0 0.697757 -1.201809 0.000177 3 6 0 1.412112 -0.000310 -0.000255 4 6 0 0.694479 1.202891 -0.000697 5 6 0 -0.703137 1.219385 -0.000163 6 6 0 -1.387034 -0.003222 0.000301 7 1 0 1.242435 -2.144263 0.000314 8 1 0 1.237008 2.147047 -0.001295 9 1 0 -2.476437 -0.003051 0.000527 10 6 0 -1.461200 -2.530475 -0.001735 11 1 0 -0.780327 -3.387420 0.018447 12 1 0 -2.124609 -2.611157 0.868446 13 1 0 -2.091622 -2.627360 -0.894685 14 6 0 2.924002 0.008225 0.000742 15 1 0 3.329530 -1.008480 -0.010391 16 1 0 3.322765 0.536074 -0.874669 17 1 0 3.321619 0.515905 0.888621 18 6 0 -1.467428 2.524164 0.001229 19 1 0 -0.790872 3.384561 -0.014785 20 1 0 -2.127923 2.602720 -0.871412 21 1 0 -2.102039 2.615884 0.891761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400713 0.000000 3 C 2.442547 1.397820 0.000000 4 C 2.798884 2.404702 1.400961 0.000000 5 C 2.441642 2.797263 2.441707 1.397713 0.000000 6 C 1.397932 2.404779 2.799148 2.405703 1.400887 7 H 2.152686 1.088528 2.150657 3.391710 3.885791 8 H 3.887814 3.391994 2.154485 1.088930 2.150516 9 H 2.152262 3.393012 3.888551 3.392493 2.153821 10 C 1.512150 2.535045 3.828533 4.311030 3.825717 11 H 2.166627 2.638554 4.034806 4.821450 4.607489 12 H 2.168945 3.271988 4.481022 4.821787 4.177094 13 H 2.168879 3.257854 4.469626 4.820000 4.186348 14 C 3.829860 2.533840 1.511914 2.529427 3.824009 15 H 4.038013 2.638885 2.166333 3.440021 4.607156 16 H 4.479112 3.267454 2.168618 2.848923 4.176070 17 H 4.472853 3.259529 2.168593 2.857394 4.181325 18 C 3.823653 4.309397 3.829455 2.533695 1.512148 19 H 4.607685 4.821932 4.038651 2.639347 2.167002 20 H 4.173873 4.818566 4.479568 3.268581 2.168573 21 H 4.181383 4.817526 4.470953 3.257843 2.168563 6 7 8 9 10 6 C 0.000000 7 H 3.390894 0.000000 8 H 3.392530 4.291314 0.000000 9 H 1.089403 4.291247 4.290991 0.000000 10 C 2.528342 2.731081 5.399957 2.723708 0.000000 11 H 3.438200 2.374308 5.890701 3.785640 1.094692 12 H 2.845877 3.508365 5.890452 2.771152 1.097194 13 H 2.860690 3.485734 5.888369 2.799373 1.097351 14 C 4.311052 2.731460 2.724062 5.400451 5.067051 15 H 4.822513 2.376149 3.786301 5.892390 5.026692 16 H 4.820646 3.503937 2.776400 5.889599 5.749092 17 H 4.819753 3.491217 2.792522 5.888590 5.740081 18 C 2.528665 5.397923 2.730605 2.721197 5.054644 19 H 3.439871 5.890879 2.375694 3.783818 5.952912 20 H 2.846004 5.886686 3.505354 2.769798 5.248862 21 H 2.857560 5.885506 3.488065 2.791646 5.262510 11 12 13 14 15 11 H 0.000000 12 H 1.769795 0.000000 13 H 1.769462 1.763514 0.000000 14 C 5.025214 5.753481 5.736252 0.000000 15 H 4.748802 5.752265 5.726398 1.094653 0.000000 16 H 5.746898 6.528200 6.270830 1.097261 1.769935 17 H 5.728798 6.280153 6.508724 1.097346 1.769756 18 C 5.951406 5.249331 5.265974 5.061088 5.957392 19 H 6.772071 6.205448 6.213644 5.019978 6.023001 20 H 6.204003 5.496511 5.230258 5.745782 6.600448 21 H 6.208805 5.227141 5.539233 5.731918 6.591800 16 17 18 19 20 16 H 0.000000 17 H 1.763406 0.000000 18 C 5.259815 5.268353 0.000000 19 H 5.076938 5.094891 1.094654 0.000000 20 H 5.829326 6.095082 1.097236 1.769969 0.000000 21 H 6.072428 5.816011 1.097356 1.769703 1.763412 21 21 H 0.000000 Stoichiometry C9H12 Framework group C1[X(C9H12)] Deg. of freedom 57 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 -0.996099 -0.997816 0.000254 2 6 0 0.361725 -1.341776 0.000177 3 6 0 1.363586 -0.367006 -0.000255 4 6 0 0.983029 0.981276 -0.000697 5 6 0 -0.362356 1.360146 -0.000163 6 6 0 -1.340286 0.357083 0.000301 7 1 0 0.642974 -2.393344 0.000314 8 1 0 1.752130 1.752153 -0.001295 9 1 0 -2.392270 0.640152 0.000527 10 6 0 -2.068202 -2.064207 -0.001735 11 1 0 -1.633225 -3.068567 0.018447 12 1 0 -2.729803 -1.969843 0.868446 13 1 0 -2.702155 -1.994056 -0.894685 14 6 0 2.825824 -0.751382 0.000742 15 1 0 2.953414 -1.838517 -0.010391 16 1 0 3.347982 -0.345196 -0.874669 17 1 0 3.341638 -0.364375 0.888621 18 6 0 -0.761593 2.818639 0.001229 19 1 0 0.115186 3.473825 -0.014785 20 1 0 -1.379028 3.066022 -0.871412 21 1 0 -1.350614 3.072012 0.891761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7433309 1.7350455 0.8838889 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom C1 Shell 1 S 6 bf 1 - 1 -1.882355035452 -1.885598780888 0.000479501554 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 -1.882355035452 -1.885598780888 0.000479501554 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 -1.882355035452 -1.885598780888 0.000479501554 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.882355035452 -1.885598780888 0.000479501554 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.683561894328 -2.535589900341 0.000333972610 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 0.683561894328 -2.535589900341 0.000333972610 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 0.683561894328 -2.535589900341 0.000333972610 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.683561894328 -2.535589900341 0.000333972610 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.576804702335 -0.693541717156 -0.000481215919 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 2.576804702335 -0.693541717156 -0.000481215919 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 2.576804702335 -0.693541717156 -0.000481215919 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.576804702335 -0.693541717156 -0.000481215919 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.857654757068 1.854343190858 -0.001317987784 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.857654757068 1.854343190858 -0.001317987784 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.857654757068 1.854343190858 -0.001317987784 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.857654757068 1.854343190858 -0.001317987784 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -0.684753355318 2.570304242125 -0.000307198617 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 C5 Shell 18 SP 3 bf 62 - 65 -0.684753355318 2.570304242125 -0.000307198617 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 C5 Shell 19 SP 1 bf 66 - 69 -0.684753355318 2.570304242125 -0.000307198617 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -0.684753355318 2.570304242125 -0.000307198617 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.532773183787 0.674788515300 0.000569374661 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.532773183787 0.674788515300 0.000569374661 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.532773183787 0.674788515300 0.000569374661 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.532773183787 0.674788515300 0.000569374661 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 1.215044200403 -4.522763900123 0.000594283330 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 1.215044200403 -4.522763900123 0.000594283330 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.311045776406 3.311089331159 -0.002447588116 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.311045776406 3.311089331159 -0.002447588116 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -4.520735460509 1.209711980860 0.000995355460 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -4.520735460509 1.209711980860 0.000995355460 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 31 S 6 bf 97 - 97 -3.908334534531 -3.900786684290 -0.003277904016 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 32 SP 3 bf 98 - 101 -3.908334534531 -3.900786684290 -0.003277904016 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 33 SP 1 bf 102 - 105 -3.908334534531 -3.900786684290 -0.003277904016 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 34 D 1 bf 106 - 111 -3.908334534531 -3.900786684290 -0.003277904016 0.8000000000D+00 0.1000000000D+01 Atom H11 Shell 35 S 3 bf 112 - 112 -3.086348332791 -5.798751273852 0.034858918250 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 36 S 1 bf 113 - 113 -3.086348332791 -5.798751273852 0.034858918250 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 -5.158579134823 -3.722463815845 1.641124635419 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 -5.158579134823 -3.722463815845 1.641124635419 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 -5.106333469350 -3.768220658061 -1.690710360506 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 -5.106333469350 -3.768220658061 -1.690710360506 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 5.340033299134 -1.419906998361 0.001402491797 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 5.340033299134 -1.419906998361 0.001402491797 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 5.340033299134 -1.419906998361 0.001402491797 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 5.340033299134 -1.419906998361 0.001402491797 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 5.581144059842 -3.474293433208 -0.019635696858 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 5.581144059842 -3.474293433208 -0.019635696858 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 6.326769291849 -0.652325887764 -1.652885011481 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 6.326769291849 -0.652325887764 -1.652885011481 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 6.314780573518 -0.688568177909 1.679251174325 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 6.314780573518 -0.688568177909 1.679251174325 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 51 S 6 bf 139 - 139 -1.439202343291 5.326455405648 0.002322455322 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 52 SP 3 bf 140 - 143 -1.439202343291 5.326455405648 0.002322455322 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 53 SP 1 bf 144 - 147 -1.439202343291 5.326455405648 0.002322455322 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 54 D 1 bf 148 - 153 -1.439202343291 5.326455405648 0.002322455322 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.217670176986 6.564578730117 -0.027939377744 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.217670176986 6.564578730117 -0.027939377744 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -2.605985021194 5.793941984544 -1.646730442957 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 -2.605985021194 5.793941984544 -1.646730442957 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -2.552289863250 5.805261482716 1.685183173229 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -2.552289863250 5.805261482716 1.685183173229 0.1612777588D+00 0.1000000000D+01 There are 159 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2426117916 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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(RB+HF-LYP) = -350.202418542 A.U. after 13 cycles Convg = 0.3328D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 159 NOA= 33 NOB= 33 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 66 degrees of freedom in the 1st order CPHF. 63 vectors were produced by pass 0. AX will form 63 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 34 vectors were produced by pass 5. 3 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.22D-15 Conv= 1.00D-12. Inverted reduced A of dimension 353 with in-core refinement. Isotropic polarizability for W= 0.000000 91.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18808 -10.18775 -10.18738 -10.17836 -10.17826 Alpha occ. eigenvalues -- -10.17813 -10.17352 -10.17309 -10.17262 -0.84930 Alpha occ. eigenvalues -- -0.77120 -0.77118 -0.69390 -0.67140 -0.67122 Alpha occ. eigenvalues -- -0.56416 -0.56391 -0.48840 -0.46722 -0.42391 Alpha occ. eigenvalues -- -0.42020 -0.40727 -0.40696 -0.39677 -0.39562 Alpha occ. eigenvalues -- -0.38967 -0.38673 -0.35786 -0.32613 -0.32583 Alpha occ. eigenvalues -- -0.32506 -0.22853 -0.22595 Alpha virt. eigenvalues -- 0.00589 0.01462 0.10016 0.12376 0.12400 Alpha virt. eigenvalues -- 0.13348 0.13842 0.14601 0.15829 0.16985 Alpha virt. eigenvalues -- 0.18128 0.18797 0.19363 0.19712 0.22528 Alpha virt. eigenvalues -- 0.25456 0.25745 0.26336 0.33468 0.34218 Alpha virt. eigenvalues -- 0.38132 0.38792 0.41214 0.49232 0.51398 Alpha virt. eigenvalues -- 0.54691 0.55673 0.56207 0.56293 0.56719 Alpha virt. eigenvalues -- 0.58392 0.58944 0.60344 0.60530 0.63142 Alpha virt. eigenvalues -- 0.65604 0.68677 0.69688 0.71483 0.73276 Alpha virt. eigenvalues -- 0.74957 0.75293 0.75911 0.78090 0.79515 Alpha virt. eigenvalues -- 0.79673 0.85156 0.85648 0.86058 0.87344 Alpha virt. eigenvalues -- 0.88702 0.89784 0.90748 0.91827 0.92556 Alpha virt. eigenvalues -- 0.95545 0.95778 0.97022 1.01354 1.02695 Alpha virt. eigenvalues -- 1.09342 1.12949 1.16993 1.19473 1.20503 Alpha virt. eigenvalues -- 1.20985 1.26789 1.31633 1.37596 1.38950 Alpha virt. eigenvalues -- 1.40410 1.40982 1.41263 1.50698 1.51232 Alpha virt. eigenvalues -- 1.54694 1.57680 1.78330 1.82177 1.84319 Alpha virt. eigenvalues -- 1.86535 1.87403 1.88486 1.89969 1.90149 Alpha virt. eigenvalues -- 1.91337 1.92160 1.92971 1.93472 2.07301 Alpha virt. eigenvalues -- 2.09518 2.12175 2.14237 2.16505 2.17976 Alpha virt. eigenvalues -- 2.21260 2.28238 2.29513 2.30639 2.31688 Alpha virt. eigenvalues -- 2.34314 2.35136 2.36901 2.38607 2.39544 Alpha virt. eigenvalues -- 2.39600 2.48222 2.67596 2.68322 2.69598 Alpha virt. eigenvalues -- 2.81330 2.81638 2.83350 2.83585 2.98079 Alpha virt. eigenvalues -- 3.11601 3.42118 4.10883 4.12513 4.13101 Alpha virt. eigenvalues -- 4.22563 4.24549 4.26586 4.43285 4.44273 Alpha virt. eigenvalues -- 4.74403 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.18808 -10.18775 -10.18738 -10.17836 -10.17826 1 1 C 1S 0.01310 0.99228 -0.01338 0.00011 -0.01273 2 2S 0.00075 0.04961 -0.00055 -0.00017 -0.00084 3 2PX 0.00000 0.00003 -0.00001 -0.00001 0.00015 4 2PY 0.00000 0.00000 0.00002 -0.00004 0.00020 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00366 -0.01958 -0.00317 0.00226 0.00502 7 3PX -0.00122 -0.00257 -0.00157 0.00041 -0.00114 8 3PY -0.00164 -0.00169 -0.00157 0.00209 -0.00220 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00009 -0.00908 0.00019 -0.00002 -0.00014 11 4YY -0.00005 -0.00907 0.00014 0.00005 -0.00020 12 4ZZ -0.00009 -0.00935 0.00017 -0.00007 -0.00002 13 4XY -0.00001 -0.00009 0.00000 -0.00002 -0.00015 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 0.00010 0.01850 0.01890 0.00008 -0.00112 17 2S -0.00018 0.00030 0.00033 0.00004 -0.00007 18 2PX 0.00002 0.00033 -0.00023 0.00000 0.00006 19 2PY -0.00003 -0.00013 -0.00028 -0.00001 0.00008 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3S 0.00296 0.00837 0.00818 -0.00124 -0.00165 22 3PX -0.00045 -0.00273 0.00106 -0.00006 -0.00001 23 3PY 0.00185 0.00276 0.00368 -0.00131 -0.00099 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 4XX -0.00002 -0.00062 -0.00052 0.00001 0.00001 26 4YY -0.00001 -0.00041 -0.00049 -0.00002 0.00002 27 4ZZ -0.00007 -0.00038 -0.00038 0.00000 -0.00004 28 4XY 0.00000 0.00004 -0.00012 0.00000 -0.00009 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 0.00657 0.01300 0.99231 0.00004 0.00005 32 2S 0.00044 0.00077 0.04961 -0.00014 -0.00015 33 2PX -0.00001 0.00000 -0.00002 0.00004 0.00004 34 2PY -0.00001 0.00002 -0.00001 -0.00001 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S -0.00362 -0.00368 -0.01948 0.00179 0.00186 37 3PX 0.00213 0.00218 0.00299 -0.00161 -0.00170 38 3PY -0.00077 -0.00058 -0.00014 0.00052 0.00019 39 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 40 4XX -0.00003 -0.00007 -0.00915 0.00000 0.00002 41 4YY 0.00000 -0.00008 -0.00901 0.00004 0.00002 42 4ZZ -0.00002 -0.00008 -0.00935 -0.00005 -0.00005 43 4XY -0.00002 0.00003 0.00004 -0.00001 0.00003 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 0.01783 -0.00027 0.01806 -0.00101 0.00006 47 2S 0.00025 -0.00019 0.00034 -0.00008 0.00003 48 2PX 0.00036 0.00002 -0.00007 0.00001 0.00001 49 2PY -0.00005 0.00002 0.00036 -0.00010 0.00001 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00856 0.00292 0.00735 -0.00154 -0.00112 52 3PX -0.00378 -0.00119 -0.00111 0.00052 0.00059 53 3PY -0.00108 -0.00148 -0.00315 0.00076 0.00112 54 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 55 4XX -0.00058 -0.00001 -0.00042 0.00008 0.00000 56 4YY -0.00042 0.00000 -0.00061 -0.00005 -0.00001 57 4ZZ -0.00038 -0.00006 -0.00036 -0.00004 -0.00001 58 4XY 0.00007 0.00000 0.00009 0.00005 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.99237 -0.01343 -0.00666 -0.01244 -0.00005 62 2S 0.04962 -0.00057 -0.00023 -0.00082 -0.00018 63 2PX 0.00002 0.00000 0.00000 0.00003 0.00001 64 2PY -0.00002 0.00000 0.00000 -0.00025 0.00004 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.01970 -0.00314 -0.00321 0.00500 0.00225 67 3PX -0.00142 -0.00018 -0.00067 0.00014 -0.00069 68 3PY 0.00283 0.00200 0.00187 0.00253 -0.00194 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 70 4XX -0.00901 0.00016 0.00012 -0.00005 0.00001 71 4YY -0.00914 0.00018 0.00009 -0.00029 0.00002 72 4ZZ -0.00934 0.00016 0.00010 -0.00002 -0.00007 73 4XY 0.00005 0.00002 -0.00002 0.00005 0.00005 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.01702 0.01731 -0.00062 -0.00072 -0.00077 77 2S 0.00027 0.00029 -0.00020 -0.00005 -0.00005 78 2PX -0.00028 -0.00012 -0.00002 0.00004 0.00009 79 2PY -0.00023 0.00035 0.00000 -0.00010 0.00006 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00771 0.00754 0.00291 -0.00161 -0.00162 82 3PX 0.00341 0.00261 0.00180 -0.00043 -0.00123 83 3PY 0.00052 -0.00218 -0.00055 0.00176 -0.00127 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 85 4XX -0.00048 -0.00039 0.00000 0.00013 0.00003 86 4YY -0.00054 -0.00061 0.00002 -0.00002 0.00007 87 4ZZ -0.00036 -0.00035 -0.00006 -0.00002 -0.00002 88 4XY -0.00013 0.00004 0.00000 0.00007 -0.00011 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00006 -0.00001 -0.00001 -0.00007 -0.00005 92 2S 0.00046 0.00053 0.00051 -0.00036 -0.00040 93 8 H 1S -0.00001 0.00006 0.00000 -0.00005 -0.00007 94 2S 0.00054 0.00048 0.00043 -0.00037 -0.00036 95 9 H 1S 0.00000 0.00000 0.00006 -0.00010 -0.00010 96 2S 0.00045 0.00044 0.00049 -0.00008 -0.00008 97 10 C 1S 0.00010 0.01254 -0.00021 -0.00593 0.99282 98 2S -0.00006 0.00054 -0.00005 -0.00037 0.05015 99 2PX -0.00001 -0.00027 -0.00002 0.00003 0.00000 100 2PY -0.00003 -0.00016 -0.00002 -0.00002 0.00008 101 2PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 102 3S -0.00021 0.00198 -0.00048 0.00094 -0.01769 103 3PX -0.00018 0.00134 -0.00001 0.00030 -0.00085 104 3PY 0.00014 0.00051 -0.00013 0.00020 -0.00092 105 3PZ 0.00000 0.00003 0.00000 0.00000 0.00000 106 4XX -0.00005 -0.00042 0.00002 0.00007 -0.00919 107 4YY -0.00001 -0.00044 -0.00002 0.00002 -0.00914 108 4ZZ -0.00002 -0.00015 -0.00003 0.00003 -0.00910 109 4XY 0.00001 -0.00023 0.00000 0.00000 -0.00007 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00001 -0.00009 -0.00002 -0.00002 -0.00003 113 2S 0.00009 -0.00033 0.00007 -0.00002 0.00267 114 12 H 1S -0.00003 -0.00014 0.00001 -0.00003 0.00000 115 2S -0.00003 0.00044 0.00001 -0.00002 0.00273 116 13 H 1S -0.00003 -0.00014 0.00001 -0.00003 0.00000 117 2S -0.00004 0.00048 0.00001 -0.00003 0.00274 118 14 C 1S 0.00001 0.00013 0.01289 -0.00171 -0.00221 119 2S -0.00006 -0.00004 0.00056 -0.00014 -0.00016 120 2PX 0.00003 0.00004 0.00032 -0.00002 -0.00001 121 2PY -0.00003 0.00000 0.00000 -0.00001 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00032 -0.00042 0.00200 0.00082 0.00076 124 3PX 0.00014 0.00004 -0.00142 -0.00034 -0.00032 125 3PY 0.00024 -0.00012 -0.00023 0.00011 0.00020 126 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 127 4XX -0.00003 0.00000 -0.00060 0.00002 0.00002 128 4YY -0.00003 -0.00002 -0.00026 0.00000 0.00002 129 4ZZ -0.00002 -0.00003 -0.00016 0.00000 0.00001 130 4XY -0.00003 0.00002 0.00013 0.00000 -0.00001 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00002 -0.00003 -0.00009 -0.00002 -0.00003 134 2S 0.00011 0.00006 -0.00033 0.00004 0.00011 135 16 H 1S -0.00003 0.00000 -0.00014 -0.00002 -0.00002 136 2S -0.00004 0.00002 0.00045 -0.00001 -0.00002 137 17 H 1S -0.00003 0.00000 -0.00014 -0.00002 -0.00002 138 2S -0.00005 0.00002 0.00047 -0.00001 -0.00002 139 18 C 1S 0.01225 -0.00023 -0.00012 0.99283 0.00590 140 2S 0.00053 -0.00007 -0.00005 0.05015 0.00023 141 2PX -0.00016 0.00001 0.00000 -0.00004 0.00003 142 2PY 0.00028 0.00003 0.00002 -0.00007 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00196 -0.00027 -0.00034 -0.01772 0.00071 145 3PX 0.00090 -0.00025 0.00006 -0.00028 0.00016 146 3PY -0.00110 0.00000 0.00007 0.00123 -0.00030 147 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 148 4XX -0.00025 -0.00004 0.00000 -0.00912 -0.00005 149 4YY -0.00060 0.00001 -0.00001 -0.00921 -0.00007 150 4ZZ -0.00015 -0.00002 -0.00003 -0.00910 -0.00008 151 4XY 0.00011 0.00001 -0.00002 0.00006 -0.00003 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00009 0.00001 -0.00002 -0.00003 -0.00002 155 2S -0.00033 0.00011 0.00006 0.00267 0.00001 156 20 H 1S -0.00014 -0.00002 0.00000 0.00000 -0.00003 157 2S 0.00045 -0.00005 0.00001 0.00274 0.00001 158 21 H 1S -0.00014 -0.00002 0.00000 0.00000 -0.00003 159 2S 0.00047 -0.00005 0.00001 0.00274 0.00001 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.17813 -10.17352 -10.17309 -10.17262 -0.84930 1 1 C 1S -0.00001 -0.01863 0.00015 -0.01812 -0.09336 2 2S -0.00015 -0.00158 -0.00026 -0.00158 0.18085 3 2PX -0.00003 -0.00039 -0.00005 0.00001 0.03095 4 2PY -0.00002 0.00002 -0.00004 -0.00040 0.03149 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 6 3S 0.00181 0.00974 0.00465 0.00996 0.09525 7 3PX 0.00135 0.00537 0.00230 0.00252 0.00043 8 3PY 0.00096 0.00247 0.00224 0.00546 -0.00156 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00004 -0.00023 0.00000 -0.00012 0.00208 11 4YY -0.00001 -0.00011 0.00001 -0.00022 0.00199 12 4ZZ -0.00005 -0.00004 -0.00009 -0.00004 -0.01018 13 4XY -0.00002 0.00010 -0.00002 0.00010 -0.00022 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 -0.00119 0.99239 0.01166 0.00537 -0.08846 17 2S -0.00008 0.04996 0.00071 0.00040 0.16688 18 2PX -0.00010 -0.00006 -0.00002 0.00003 -0.01358 19 2PY 0.00004 0.00022 -0.00002 -0.00001 0.05116 20 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 21 3S -0.00167 -0.02152 -0.00513 -0.00509 0.11631 22 3PX 0.00048 0.00152 0.00101 0.00066 -0.00265 23 3PY -0.00085 -0.00571 -0.00304 -0.00317 0.01238 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 4XX -0.00006 -0.00915 -0.00005 0.00004 0.00381 26 4YY 0.00009 -0.00931 -0.00004 -0.00001 0.00269 27 4ZZ -0.00004 -0.00948 -0.00007 -0.00001 -0.01020 28 4XY 0.00004 0.00006 0.00004 -0.00002 0.00037 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 -0.01307 -0.01941 -0.01887 -0.00010 -0.09326 32 2S -0.00086 -0.00163 -0.00160 -0.00028 0.18054 33 2PX -0.00023 0.00033 0.00019 0.00006 -0.04266 34 2PY 0.00010 0.00022 -0.00035 -0.00002 0.01144 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 36 3S 0.00500 0.00975 0.00992 0.00479 0.09597 37 3PX 0.00203 -0.00588 -0.00487 -0.00317 0.00028 38 3PY -0.00137 -0.00056 0.00343 0.00087 0.00052 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00026 -0.00011 -0.00007 -0.00001 0.00189 41 4YY -0.00007 -0.00020 -0.00027 0.00001 0.00221 42 4ZZ -0.00002 -0.00003 -0.00004 -0.00009 -0.01019 43 4XY 0.00010 -0.00010 0.00000 0.00001 0.00013 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 -0.00086 -0.01199 0.99238 0.00994 -0.08855 47 2S -0.00005 -0.00048 0.04997 0.00063 0.16686 48 2PX -0.00011 0.00000 -0.00015 0.00003 -0.03752 49 2PY 0.00001 0.00003 -0.00016 -0.00001 -0.03726 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00005 51 3S -0.00175 -0.00469 -0.02162 -0.00517 0.11773 52 3PX 0.00183 0.00230 0.00421 0.00215 -0.01026 53 3PY -0.00054 0.00207 0.00421 0.00244 -0.00857 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 55 4XX -0.00004 0.00015 -0.00923 0.00000 0.00330 56 4YY 0.00014 0.00021 -0.00923 -0.00006 0.00322 57 4ZZ -0.00002 0.00016 -0.00949 -0.00005 -0.01021 58 4XY 0.00004 -0.00001 -0.00011 -0.00001 -0.00077 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 61 5 C 1S 0.00002 0.00051 -0.01801 -0.01743 -0.09350 62 2S -0.00019 -0.00023 -0.00156 -0.00154 0.18127 63 2PX -0.00004 -0.00001 -0.00035 0.00021 0.01140 64 2PY 0.00002 0.00005 0.00018 0.00034 -0.04257 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 3S 0.00237 0.00446 0.00981 0.00994 0.09434 67 3PX 0.00175 0.00078 0.00346 -0.00054 -0.00092 68 3PY -0.00126 -0.00300 -0.00488 -0.00598 0.00127 69 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00005 0.00002 -0.00027 -0.00023 0.00219 71 4YY -0.00003 0.00000 -0.00007 -0.00013 0.00185 72 4ZZ -0.00007 -0.00009 -0.00004 -0.00005 -0.01018 73 4XY -0.00003 0.00001 0.00001 -0.00010 0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00005 -0.00550 -0.01023 0.99246 -0.08864 77 2S 0.00003 -0.00015 -0.00038 0.04999 0.16684 78 2PX -0.00001 -0.00001 -0.00003 0.00020 0.05095 79 2PY 0.00000 0.00003 -0.00002 -0.00005 -0.01377 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 81 3S -0.00096 -0.00481 -0.00482 -0.02170 0.11912 82 3PX -0.00103 -0.00305 -0.00301 -0.00578 0.01332 83 3PY 0.00066 0.00063 0.00099 0.00156 -0.00416 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 85 4XX -0.00002 0.00009 0.00017 -0.00932 0.00267 86 4YY 0.00001 0.00014 0.00015 -0.00916 0.00388 87 4ZZ -0.00001 0.00010 0.00014 -0.00949 -0.01022 88 4XY 0.00002 -0.00003 0.00003 0.00005 0.00040 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00005 -0.00048 -0.00010 -0.00010 0.03426 92 2S -0.00039 0.00068 -0.00070 -0.00072 0.00635 93 8 H 1S -0.00010 -0.00009 -0.00048 -0.00010 0.03434 94 2S -0.00011 -0.00071 0.00067 -0.00071 0.00627 95 9 H 1S -0.00006 -0.00009 -0.00009 -0.00048 0.03443 96 2S -0.00036 -0.00071 -0.00073 0.00067 0.00616 97 10 C 1S 0.00218 0.00087 -0.00005 0.00055 -0.03558 98 2S 0.00007 -0.00009 -0.00002 -0.00006 0.06565 99 2PX 0.00001 0.00003 0.00003 0.00003 0.02080 100 2PY 0.00001 0.00005 0.00003 0.00002 0.02050 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00004 102 3S 0.00067 0.00164 0.00101 0.00131 0.05212 103 3PX 0.00017 0.00029 0.00027 0.00066 0.00202 104 3PY 0.00033 0.00057 0.00026 0.00029 0.00441 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00007 106 4XX -0.00003 0.00002 0.00001 0.00008 0.00144 107 4YY -0.00001 0.00004 0.00001 0.00006 0.00143 108 4ZZ -0.00003 -0.00004 0.00000 -0.00002 -0.00149 109 4XY 0.00001 0.00002 0.00000 0.00002 0.00293 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 112 11 H 1S -0.00002 -0.00003 -0.00002 -0.00003 0.01682 113 2S 0.00012 -0.00001 -0.00001 0.00002 0.00284 114 12 H 1S -0.00002 -0.00002 -0.00001 -0.00003 0.01639 115 2S -0.00001 -0.00004 -0.00001 0.00012 0.00045 116 13 H 1S -0.00002 -0.00002 -0.00001 -0.00003 0.01639 117 2S -0.00001 -0.00004 -0.00001 0.00012 0.00036 118 14 C 1S 0.99284 0.00092 0.00064 -0.00004 -0.03552 119 2S 0.05015 -0.00009 -0.00006 -0.00002 0.06549 120 2PX -0.00004 -0.00005 -0.00004 -0.00004 -0.02825 121 2PY 0.00007 0.00003 0.00000 0.00001 0.00727 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 123 3S -0.01768 0.00163 0.00128 0.00103 0.05234 124 3PX 0.00119 -0.00053 -0.00071 -0.00038 -0.00415 125 3PY -0.00037 0.00035 -0.00008 0.00009 0.00249 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 127 4XX -0.00923 0.00005 0.00009 0.00001 0.00365 128 4YY -0.00910 0.00002 0.00005 0.00001 -0.00078 129 4ZZ -0.00910 -0.00004 -0.00002 0.00000 -0.00150 130 4XY 0.00001 -0.00002 0.00000 0.00000 -0.00142 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S -0.00003 -0.00003 -0.00003 -0.00002 0.01676 134 2S 0.00266 -0.00001 0.00002 -0.00001 0.00269 135 16 H 1S 0.00000 -0.00002 -0.00003 -0.00001 0.01636 136 2S 0.00274 -0.00004 0.00012 0.00000 0.00046 137 17 H 1S 0.00000 -0.00002 -0.00003 -0.00001 0.01635 138 2S 0.00274 -0.00004 0.00012 0.00000 0.00041 139 18 C 1S 0.00170 -0.00007 0.00077 0.00053 -0.03570 140 2S 0.00004 -0.00002 -0.00010 -0.00007 0.06588 141 2PX -0.00001 0.00001 0.00000 0.00002 0.00785 142 2PY -0.00001 -0.00004 -0.00005 -0.00004 -0.02821 143 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 144 3S 0.00064 0.00097 0.00167 0.00131 0.05212 145 3PX -0.00013 0.00011 -0.00004 0.00043 -0.00013 146 3PY -0.00039 -0.00035 -0.00065 -0.00059 -0.00465 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 148 4XX -0.00004 0.00001 0.00001 0.00006 -0.00074 149 4YY 0.00000 0.00001 0.00006 0.00008 0.00362 150 4ZZ -0.00003 0.00001 -0.00004 -0.00002 -0.00150 151 4XY 0.00002 0.00000 0.00000 -0.00002 -0.00151 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 154 19 H 1S -0.00002 -0.00002 -0.00003 -0.00003 0.01686 155 2S 0.00016 -0.00002 -0.00001 0.00002 0.00269 156 20 H 1S -0.00001 -0.00001 -0.00002 -0.00003 0.01647 157 2S -0.00003 0.00000 -0.00004 0.00012 0.00050 158 21 H 1S -0.00001 -0.00001 -0.00002 -0.00003 0.01646 159 2S -0.00004 0.00000 -0.00004 0.00012 0.00043 11 12 13 14 15 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.77120 -0.77118 -0.69390 -0.67140 -0.67122 1 1 C 1S 0.06088 -0.10534 0.00567 -0.02298 -0.01588 2 2S -0.11986 0.20775 -0.01136 0.04597 0.03153 3 2PX -0.02633 -0.04180 -0.08445 0.12801 -0.04698 4 2PY 0.04872 0.00278 -0.08398 0.00410 0.13700 5 2PZ 0.00005 -0.00009 -0.00009 0.00007 0.00006 6 3S -0.07946 0.13349 -0.00616 0.05524 0.04012 7 3PX -0.00224 -0.01513 -0.02020 0.02762 0.00120 8 3PY 0.00962 -0.00141 -0.02031 0.00415 0.01906 9 3PZ 0.00002 -0.00004 -0.00001 0.00005 0.00003 10 4XX -0.00521 -0.00181 0.00074 0.00469 -0.00813 11 4YY 0.00406 0.00365 0.00073 -0.00584 0.00719 12 4ZZ 0.00601 -0.01032 0.00082 -0.00224 -0.00157 13 4XY -0.00107 0.00190 0.00602 -0.00779 -0.00532 14 4XZ 0.00000 0.00001 0.00001 -0.00001 0.00000 15 4YZ -0.00001 0.00001 0.00001 -0.00001 -0.00001 16 2 C 1S 0.08391 0.00036 0.03792 -0.11424 0.05577 17 2S -0.16278 -0.00071 -0.07372 0.22755 -0.11111 18 2PX 0.00368 -0.10093 0.01223 -0.00150 -0.00472 19 2PY -0.01467 -0.02720 -0.04549 -0.00143 -0.00068 20 2PZ 0.00002 0.00000 0.00000 0.00001 0.00003 21 3S -0.11549 -0.00058 -0.05565 0.18669 -0.09110 22 3PX 0.00051 -0.02402 0.00314 0.01578 0.01511 23 3PY 0.00342 -0.00622 -0.00762 -0.01967 0.01627 24 3PZ -0.00001 0.00003 0.00000 -0.00002 -0.00003 25 4XX -0.00352 0.00366 0.00299 -0.00052 0.00251 26 4YY -0.00051 -0.00362 -0.00261 0.00066 -0.00256 27 4ZZ 0.00858 0.00003 0.00394 -0.01041 0.00507 28 4XY -0.00101 -0.00727 0.00187 -0.00269 -0.00318 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 0.06096 0.10535 0.00544 -0.00223 0.02775 32 2S -0.12022 -0.20771 -0.01104 0.00464 -0.05523 33 2PX -0.00130 -0.03447 0.11541 -0.04848 0.10619 34 2PY 0.05550 -0.02276 -0.03027 -0.14890 -0.03888 35 2PZ -0.00004 -0.00004 0.00004 0.00005 0.00005 36 3S -0.07739 -0.13371 -0.00416 0.00404 -0.06988 37 3PX -0.00325 -0.01360 0.02794 -0.00662 0.02683 38 3PY 0.01344 -0.00679 -0.00450 -0.01684 -0.00360 39 3PZ 0.00001 -0.00003 0.00001 0.00003 0.00003 40 4XX -0.00371 -0.00103 0.00524 0.00405 0.00810 41 4YY 0.00266 -0.00088 -0.00377 -0.00422 -0.00666 42 4ZZ 0.00597 0.01033 0.00077 -0.00019 0.00274 43 4XY -0.00418 0.00363 -0.00300 0.00960 -0.00410 44 4XZ 0.00000 -0.00001 0.00001 -0.00001 0.00001 45 4YZ 0.00000 0.00001 0.00000 0.00000 0.00000 46 4 C 1S -0.04188 0.07268 0.03779 0.10545 0.07090 47 2S 0.08125 -0.14083 -0.07338 -0.20993 -0.14091 48 2PX -0.06944 -0.02774 0.03365 0.00188 -0.00300 49 2PY 0.05887 0.04615 0.03283 -0.00293 0.00194 50 2PZ 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 51 3S 0.05758 -0.10078 -0.05630 -0.17288 -0.11956 52 3PX -0.01232 -0.00592 0.00272 -0.02266 -0.00223 53 3PY 0.01538 0.00362 0.00779 -0.00730 -0.01825 54 3PZ -0.00001 0.00002 -0.00002 -0.00001 0.00000 55 4XX 0.00725 0.00179 0.00020 -0.00241 0.00327 56 4YY -0.00525 -0.00530 0.00011 0.00224 -0.00351 57 4ZZ -0.00426 0.00744 0.00393 0.00958 0.00649 58 4XY -0.00100 0.00175 -0.00370 -0.00179 -0.00114 59 4XZ -0.00001 0.00000 0.00000 0.00001 0.00000 60 4YZ 0.00000 0.00001 0.00000 0.00001 0.00000 61 5 C 1S -0.12157 0.00011 0.00586 0.02534 -0.01204 62 2S 0.23957 -0.00027 -0.01159 -0.05083 0.02394 63 2PX -0.00851 -0.05986 -0.03151 -0.09360 -0.12319 64 2PY 0.03107 -0.01585 0.11466 0.08032 -0.08396 65 2PZ 0.00007 0.00002 0.00006 0.00009 0.00003 66 3S 0.15632 0.00007 -0.00837 -0.05932 0.02975 67 3PX -0.00566 -0.00837 -0.01048 -0.01925 -0.01436 68 3PY 0.01134 -0.00225 0.02747 0.01935 -0.01572 69 3PZ 0.00003 -0.00002 0.00002 0.00005 0.00001 70 4XX -0.00052 -0.00264 -0.00379 -0.00771 -0.00137 71 4YY 0.00268 0.00268 0.00526 0.00910 0.00078 72 4ZZ -0.01196 0.00000 0.00087 0.00244 -0.00119 73 4XY -0.00113 0.00533 -0.00302 -0.00015 0.01041 74 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00001 0.00000 0.00001 0.00001 -0.00001 76 6 C 1S -0.04159 -0.07283 0.03759 0.00883 -0.12672 77 2S 0.08053 0.14103 -0.07287 -0.01754 0.25189 78 2PX 0.03051 -0.00113 -0.04532 -0.00114 -0.00119 79 2PY 0.08582 -0.05423 0.01218 -0.00437 -0.00044 80 2PZ 0.00000 -0.00002 0.00001 0.00003 -0.00001 81 3S 0.05786 0.10130 -0.05713 -0.01472 0.21195 82 3PX 0.00304 -0.00345 -0.00690 0.00390 -0.02474 83 3PY 0.01435 -0.00624 0.00081 0.00946 0.00634 84 3PZ -0.00003 0.00002 0.00000 -0.00003 -0.00001 85 4XX 0.00334 -0.00136 -0.00263 -0.00222 0.00158 86 4YY -0.00127 0.00484 0.00285 0.00217 -0.00117 87 4ZZ -0.00425 -0.00743 0.00391 0.00081 -0.01152 88 4XY 0.00665 -0.00268 0.00183 -0.00410 -0.00138 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.04767 -0.00013 -0.00725 0.08109 -0.03962 92 2S -0.01010 0.00009 0.00452 0.01582 -0.00756 93 8 H 1S 0.02378 -0.04134 -0.00719 -0.07476 -0.05035 94 2S 0.00521 -0.00860 0.00429 -0.01424 -0.01016 95 9 H 1S 0.02376 0.04141 -0.00704 -0.00624 0.08983 96 2S 0.00503 0.00854 0.00402 -0.00138 0.01739 97 10 C 1S 0.05287 -0.09160 -0.10670 0.08869 0.06050 98 2S -0.10027 0.17366 0.20697 -0.17230 -0.11783 99 2PX -0.02184 0.02738 -0.00756 0.03036 -0.00311 100 2PY -0.01256 0.03248 -0.00685 0.00696 0.02925 101 2PZ -0.00003 0.00005 -0.00004 0.00008 0.00006 102 3S -0.08528 0.14765 0.19134 -0.17065 -0.11601 103 3PX -0.00275 0.00202 -0.00676 0.01207 -0.00301 104 3PY -0.00212 0.00519 -0.00574 0.00357 0.01293 105 3PZ 0.00005 -0.00008 -0.00007 -0.00001 -0.00002 106 4XX -0.00152 0.00128 -0.00094 0.00265 -0.00132 107 4YY -0.00043 0.00172 -0.00102 0.00045 0.00236 108 4ZZ 0.00111 -0.00157 0.00102 -0.00210 -0.00050 109 4XY -0.00153 0.00285 -0.00271 0.00306 0.00268 110 4XZ -0.00001 0.00000 0.00000 0.00003 -0.00003 111 4YZ 0.00000 0.00001 0.00000 -0.00002 0.00004 112 11 H 1S -0.03198 0.04960 0.07346 -0.05843 -0.05387 113 2S -0.00762 0.00950 0.01983 -0.01397 -0.01600 114 12 H 1S -0.02792 0.05122 0.07343 -0.06862 -0.03998 115 2S -0.00410 0.00826 0.01948 -0.02031 -0.01140 116 13 H 1S -0.02800 0.05116 0.07342 -0.06841 -0.04033 117 2S -0.00408 0.00811 0.01944 -0.02027 -0.01160 118 14 C 1S 0.05276 0.09150 -0.10696 0.00770 -0.10696 119 2S -0.10017 -0.17347 0.20739 -0.01480 0.20804 120 2PX 0.02520 0.04003 0.00985 -0.00919 0.03071 121 2PY 0.00006 -0.01433 -0.00211 -0.02675 -0.00908 122 2PZ 0.00001 0.00002 0.00002 0.00001 0.00005 123 3S -0.08436 -0.14757 0.19199 -0.01548 0.20549 124 3PX 0.00306 0.00443 0.00856 -0.00447 0.01209 125 3PY -0.00077 -0.00341 -0.00168 -0.01184 -0.00528 126 3PZ -0.00004 -0.00004 0.00003 -0.00001 -0.00001 127 4XX -0.00239 -0.00353 -0.00299 0.00148 -0.00446 128 4YY 0.00042 0.00054 0.00102 -0.00037 0.00140 129 4ZZ 0.00109 0.00158 0.00099 -0.00094 0.00198 130 4XY 0.00026 0.00162 0.00141 0.00224 0.00224 131 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 132 4YZ -0.00001 0.00001 0.00000 0.00003 0.00000 133 15 H 1S -0.03193 -0.04953 0.07359 0.00585 0.07904 134 2S -0.00777 -0.00947 0.01982 0.00381 0.02080 135 16 H 1S -0.02788 -0.05113 0.07355 -0.01126 0.07858 136 2S -0.00403 -0.00821 0.01950 -0.00367 0.02298 137 17 H 1S -0.02792 -0.05109 0.07354 -0.01103 0.07861 138 2S -0.00402 -0.00812 0.01948 -0.00356 0.02303 139 18 C 1S -0.10593 -0.00008 -0.10645 -0.09662 0.04689 140 2S 0.20083 0.00007 0.20654 0.18774 -0.09136 141 2PX 0.01289 -0.00726 -0.00322 -0.02047 -0.02028 142 2PY -0.04708 -0.00207 0.00974 0.02446 -0.02046 143 2PZ -0.00004 0.00000 0.00003 0.00007 -0.00002 144 3S 0.17089 0.00053 0.19082 0.18600 -0.08930 145 3PX -0.00024 -0.00198 -0.00277 -0.00766 -0.00986 146 3PY -0.00652 -0.00039 0.00856 0.01023 -0.00827 147 3PZ 0.00008 0.00001 0.00004 -0.00001 0.00001 148 4XX -0.00060 -0.00050 0.00109 0.00051 -0.00233 149 4YY 0.00416 0.00028 -0.00304 -0.00377 0.00291 150 4ZZ -0.00192 0.00017 0.00104 0.00216 -0.00017 151 4XY -0.00169 0.00057 0.00131 0.00260 0.00082 152 4XZ 0.00000 0.00001 0.00000 0.00002 0.00004 153 4YZ 0.00001 0.00000 0.00000 0.00000 0.00001 154 19 H 1S 0.05904 -0.00287 0.07331 0.06563 -0.04469 155 2S 0.01221 -0.00155 0.01957 0.01633 -0.01405 156 20 H 1S 0.05843 0.00146 0.07330 0.07382 -0.02958 157 2S 0.00918 0.00051 0.01950 0.02177 -0.00830 158 21 H 1S 0.05842 0.00138 0.07330 0.07370 -0.02987 159 2S 0.00907 0.00046 0.01947 0.02177 -0.00845 16 17 18 19 20 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.56416 -0.56391 -0.48840 -0.46722 -0.42391 1 1 C 1S 0.08360 0.07196 -0.01549 0.00030 0.05682 2 2S -0.17632 -0.15208 0.03060 0.00122 -0.12219 3 2PX 0.05680 -0.10523 0.08332 0.15616 0.12351 4 2PY -0.09513 0.07220 0.07485 -0.16320 0.12281 5 2PZ -0.00001 0.00001 -0.00012 -0.00001 0.00020 6 3S -0.14372 -0.12240 0.03258 -0.01657 -0.18370 7 3PX 0.03687 -0.01297 0.02290 -0.01014 0.00998 8 3PY -0.00894 0.03445 0.03168 0.00786 0.00340 9 3PZ 0.00003 0.00003 -0.00014 0.00000 0.00014 10 4XX 0.00656 0.00168 -0.00122 -0.00098 0.00331 11 4YY 0.00271 0.00613 -0.00130 0.00121 0.00415 12 4ZZ 0.00622 0.00538 -0.00169 0.00012 0.00347 13 4XY 0.00303 0.00271 0.01078 -0.00022 -0.00761 14 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00003 15 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00003 16 2 C 1S -0.05433 0.01931 0.03438 -0.00032 -0.04081 17 2S 0.11229 -0.03994 -0.07068 0.00079 0.08145 18 2PX 0.09735 0.20374 -0.06436 -0.20257 0.00981 19 2PY -0.06904 0.08860 0.22073 -0.06170 -0.04588 20 2PZ 0.00000 -0.00004 -0.00004 0.00004 -0.00016 21 3S 0.08216 -0.02977 -0.08424 -0.00168 0.14028 22 3PX 0.03188 0.04819 -0.02509 -0.14645 -0.01099 23 3PY -0.04631 0.03276 0.08220 -0.04129 0.02651 24 3PZ -0.00001 -0.00004 -0.00001 0.00011 -0.00011 25 4XX -0.00622 -0.00382 0.00299 0.00122 -0.01241 26 4YY 0.00356 0.00467 -0.00514 -0.00109 0.00898 27 4ZZ -0.00425 0.00152 0.00230 0.00000 -0.00353 28 4XY 0.00167 0.01133 0.00260 -0.00265 -0.00724 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 30 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 31 3 C 1S 0.02087 -0.10845 -0.01463 -0.00014 0.05607 32 2S -0.04379 0.22914 0.02894 -0.00069 -0.12060 33 2PX -0.03531 -0.04211 -0.10745 0.06255 -0.16337 34 2PY -0.15793 -0.02027 0.03303 0.21951 0.04740 35 2PZ 0.00006 0.00001 0.00009 -0.00008 -0.00068 36 3S -0.03760 0.18301 0.03037 0.01030 -0.18267 37 3PX -0.01718 0.02175 -0.03367 -0.00342 -0.01324 38 3PY -0.04397 -0.01310 0.01500 -0.01889 -0.00664 39 3PZ 0.00002 0.00002 0.00009 -0.00004 -0.00034 40 4XX 0.00317 -0.00865 0.00689 0.00027 -0.00201 41 4YY -0.00086 -0.00330 -0.00937 -0.00049 0.00941 42 4ZZ 0.00156 -0.00805 -0.00159 0.00004 0.00342 43 4XY 0.00254 0.00251 -0.00530 0.00121 0.00355 44 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00003 45 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00001 46 4 C 1S 0.04362 0.03768 0.03550 -0.00129 -0.04260 47 2S -0.09016 -0.07775 -0.07232 0.00283 0.08465 48 2PX -0.15881 0.07995 -0.16173 0.15131 0.03492 49 2PY 0.05547 -0.16945 -0.16514 -0.14639 0.03002 50 2PZ 0.00004 0.00002 0.00018 -0.00001 -0.00058 51 3S -0.06680 -0.05988 -0.09578 0.00882 0.15461 52 3PX -0.05428 0.00537 -0.06059 0.10090 -0.01438 53 3PY -0.00501 -0.05652 -0.05838 -0.09734 -0.02938 54 3PZ 0.00002 0.00002 0.00004 0.00001 -0.00025 55 4XX 0.00824 -0.00755 -0.00115 -0.00225 -0.00181 56 4YY -0.00629 0.00941 -0.00120 0.00254 -0.00159 57 4ZZ 0.00339 0.00293 0.00248 0.00001 -0.00367 58 4XY -0.00318 -0.00278 -0.00537 -0.00018 0.01432 59 4XZ 0.00000 0.00001 0.00000 0.00001 0.00001 60 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00000 61 5 C 1S -0.10411 0.03609 -0.01637 -0.00007 0.05750 62 2S 0.21954 -0.07643 0.03219 -0.00077 -0.12374 63 2PX -0.04429 -0.15417 0.02511 -0.21662 0.04274 64 2PY -0.04663 -0.02934 -0.10861 -0.05436 -0.17265 65 2PZ 0.00002 0.00007 0.00010 0.00008 -0.00079 66 3S 0.18095 -0.06022 0.03576 0.00929 -0.18330 67 3PX -0.02216 -0.03921 0.00439 0.00525 0.01188 68 3PY 0.01856 -0.01859 -0.04094 0.00301 -0.00527 69 3PZ 0.00003 0.00001 0.00012 0.00002 -0.00040 70 4XX -0.00328 -0.00042 -0.00933 0.00060 0.00945 71 4YY -0.00815 0.00437 0.00675 -0.00081 -0.00192 72 4ZZ -0.00780 0.00269 -0.00179 0.00005 0.00352 73 4XY 0.00292 0.00207 -0.00548 -0.00097 0.00407 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00001 0.00000 -0.00004 76 6 C 1S 0.01042 -0.05664 0.03663 -0.00033 -0.04446 77 2S -0.02149 0.11693 -0.07396 0.00080 0.08792 78 2PX 0.07567 -0.07954 0.22545 0.04716 -0.04279 79 2PY 0.21598 0.06678 -0.05540 0.20397 0.01386 80 2PZ -0.00003 0.00001 -0.00006 -0.00003 -0.00020 81 3S -0.01592 0.09030 -0.10843 -0.00169 0.17006 82 3PX 0.02296 -0.04913 0.08002 0.03154 0.03365 83 3PY 0.04852 0.02386 -0.01901 0.12518 -0.00547 84 3PZ -0.00004 0.00000 -0.00002 -0.00011 -0.00014 85 4XX 0.00515 0.00284 -0.00526 0.00132 0.00909 86 4YY -0.00458 -0.00537 0.00269 -0.00118 -0.01247 87 4ZZ 0.00080 -0.00438 0.00266 0.00000 -0.00382 88 4XY 0.01127 0.00002 0.00277 0.00213 -0.00710 89 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00002 91 7 H 1S 0.09027 -0.03223 -0.15555 0.00446 0.08127 92 2S 0.04189 -0.01483 -0.09783 0.00348 0.08159 93 8 H 1S -0.07206 -0.06222 -0.15713 0.00236 0.08170 94 2S -0.03293 -0.02878 -0.09891 -0.00188 0.08238 95 9 H 1S -0.01694 0.09298 -0.15850 0.00459 0.08216 96 2S -0.00782 0.04221 -0.09975 0.00358 0.08354 97 10 C 1S -0.04236 -0.03674 -0.01610 0.00041 -0.00121 98 2S 0.08447 0.07304 0.03202 -0.00083 0.00133 99 2PX -0.04627 -0.09316 -0.05084 0.10811 -0.15460 100 2PY -0.09836 -0.03091 -0.04459 -0.10354 -0.17221 101 2PZ -0.00014 -0.00012 -0.00063 0.00000 0.00042 102 3S 0.10476 0.09084 0.04812 0.00184 -0.02527 103 3PX -0.00945 -0.03388 -0.01937 0.06390 -0.07524 104 3PY -0.03325 -0.00426 -0.02750 -0.06124 -0.07586 105 3PZ -0.00005 -0.00005 0.00006 0.00004 -0.00006 106 4XX -0.00041 -0.00454 -0.00050 0.00476 -0.00182 107 4YY -0.00336 -0.00121 -0.00109 0.00087 -0.00113 108 4ZZ 0.00289 0.00494 0.00293 -0.00559 0.00585 109 4XY -0.00819 -0.00566 -0.00194 -0.00298 -0.01095 110 4XZ 0.00005 -0.00008 0.00001 0.00029 -0.00003 111 4YZ -0.00007 0.00006 -0.00001 -0.00027 -0.00003 112 11 H 1S 0.07041 0.02506 0.02102 0.07717 0.06453 113 2S 0.03516 0.01047 -0.00076 0.04428 0.05869 114 12 H 1S 0.04343 0.05553 0.02813 -0.04151 0.05050 115 2S 0.02048 0.02701 0.01337 -0.02471 0.04172 116 13 H 1S 0.04401 0.05477 0.02867 -0.03872 0.04988 117 2S 0.02082 0.02660 0.01410 -0.02300 0.04100 118 14 C 1S -0.01058 0.05509 -0.01630 0.00062 -0.00120 119 2S 0.02128 -0.10965 0.03243 -0.00110 0.00134 120 2PX 0.01083 -0.13068 0.06918 0.03458 0.21765 121 2PY -0.06086 0.02322 -0.00839 0.14597 -0.06293 122 2PZ 0.00004 -0.00009 0.00036 -0.00007 -0.00113 123 3S 0.02576 -0.13601 0.04740 -0.00408 -0.02344 124 3PX 0.00036 -0.03999 0.03243 0.02149 0.10152 125 3PY -0.02693 0.00471 -0.01065 0.08702 -0.02345 126 3PZ 0.00001 -0.00003 -0.00003 0.00000 -0.00038 127 4XX -0.00081 0.01078 -0.00231 -0.00129 -0.00966 128 4YY 0.00141 -0.00393 0.00044 -0.00416 0.00654 129 4ZZ -0.00077 -0.00564 0.00316 0.00539 0.00602 130 4XY 0.00363 -0.00438 0.00112 -0.00370 0.00496 131 4XZ 0.00002 0.00001 0.00000 -0.00006 -0.00005 132 4YZ 0.00007 0.00001 0.00000 -0.00021 -0.00004 133 15 H 1S 0.03978 -0.06359 0.01893 -0.07937 0.05917 134 2S 0.02114 -0.03032 -0.00144 -0.04508 0.05454 135 16 H 1S 0.00003 -0.07029 0.03004 0.03856 0.05192 136 2S -0.00050 -0.03380 0.01448 0.02286 0.04264 137 17 H 1S 0.00055 -0.07016 0.03031 0.03696 0.05064 138 2S -0.00020 -0.03374 0.01487 0.02187 0.04149 139 18 C 1S 0.05302 -0.01834 -0.01593 0.00062 -0.00122 140 2S -0.10567 0.03633 0.03166 -0.00115 0.00140 141 2PX 0.01547 -0.06410 -0.02648 -0.14229 -0.05646 142 2PY -0.12793 0.02770 0.06115 -0.04279 0.22833 143 2PZ -0.00012 0.00007 0.00049 0.00003 -0.00130 144 3S -0.13130 0.04585 0.04879 -0.00367 -0.02729 145 3PX 0.00177 -0.02859 -0.00611 -0.08343 -0.03223 146 3PY -0.03898 0.00631 0.03177 -0.02426 0.10438 147 3PZ -0.00004 0.00003 -0.00005 0.00004 -0.00040 148 4XX -0.00487 -0.00137 0.00051 -0.00603 0.00642 149 4YY 0.01044 -0.00258 -0.00224 0.00064 -0.00972 150 4ZZ -0.00451 0.00351 0.00308 0.00532 0.00622 151 4XY -0.00411 0.00322 0.00071 0.00021 0.00585 152 4XZ 0.00003 0.00010 0.00000 0.00030 0.00007 153 4YZ 0.00002 0.00002 0.00000 0.00007 -0.00003 154 19 H 1S -0.07506 -0.00290 0.01801 -0.07884 0.06142 155 2S -0.03647 -0.00324 -0.00255 -0.04567 0.05711 156 20 H 1S -0.06084 0.03531 0.02901 0.03858 0.05393 157 2S -0.02901 0.01739 0.01378 0.02318 0.04430 158 21 H 1S -0.06105 0.03460 0.02938 0.03641 0.05241 159 2S -0.02915 0.01700 0.01432 0.02186 0.04293 21 22 23 24 25 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.42020 -0.40727 -0.40696 -0.39677 -0.39562 1 1 C 1S 0.00022 0.00015 0.00019 0.00686 -0.00220 2 2S -0.00038 -0.00039 -0.00046 -0.01588 0.00502 3 2PX 0.00014 0.00082 0.00016 0.16148 -0.06775 4 2PY 0.00018 0.00025 0.00091 0.07832 -0.12984 5 2PZ 0.13072 -0.08012 -0.08313 0.00028 -0.00044 6 3S -0.00158 0.00004 -0.00014 0.00829 -0.01646 7 3PX -0.00009 -0.00001 0.00018 0.01064 -0.02715 8 3PY -0.00011 0.00009 -0.00021 0.02042 -0.00270 9 3PZ 0.05739 -0.03798 -0.04089 0.00011 -0.00018 10 4XX 0.00003 0.00000 -0.00006 0.01009 0.01096 11 4YY 0.00004 -0.00003 0.00003 -0.00946 -0.01190 12 4ZZ -0.00002 0.00005 0.00005 0.00091 0.00008 13 4XY -0.00004 -0.00003 -0.00003 -0.00241 0.00160 14 4XZ -0.00156 0.00553 0.00368 -0.00002 -0.00001 15 4YZ -0.00063 0.00260 0.00459 0.00002 0.00003 16 2 C 1S -0.00011 -0.00022 -0.00011 -0.04158 -0.01795 17 2S 0.00021 0.00049 0.00023 0.09047 0.03861 18 2PX 0.00001 -0.00011 0.00034 -0.05480 0.01454 19 2PY -0.00064 0.00050 -0.00120 0.16473 0.04555 20 2PZ 0.09409 0.01325 -0.04352 0.00005 -0.00034 21 3S 0.00030 0.00080 0.00025 0.15579 0.06341 22 3PX -0.00061 0.00006 0.00062 -0.01168 -0.02307 23 3PY -0.00019 0.00030 -0.00004 0.06512 0.01338 24 3PZ 0.05361 0.00734 -0.02412 0.00001 -0.00022 25 4XX -0.00006 0.00000 -0.00004 -0.00108 -0.00453 26 4YY 0.00006 -0.00001 0.00006 -0.00605 0.00221 27 4ZZ -0.00002 0.00000 0.00000 -0.00190 -0.00088 28 4XY -0.00003 0.00000 -0.00007 -0.00061 0.00508 29 4XZ -0.00116 0.00573 0.00178 -0.00001 0.00001 30 4YZ 0.00402 0.00190 -0.00062 0.00000 0.00000 31 3 C 1S 0.00017 0.00015 0.00026 0.00053 0.00980 32 2S -0.00041 -0.00037 -0.00049 -0.00252 -0.02149 33 2PX -0.00047 -0.00063 0.00045 -0.06634 -0.20782 34 2PY 0.00063 -0.00030 -0.00004 -0.05584 0.06829 35 2PZ 0.12784 0.11441 -0.03189 -0.00008 -0.00023 36 3S -0.00015 -0.00018 -0.00169 0.01552 -0.00202 37 3PX -0.00015 0.00007 0.00028 0.00073 -0.02772 38 3PY -0.00026 0.00020 -0.00015 0.02403 -0.00440 39 3PZ 0.05697 0.05449 -0.01491 -0.00001 -0.00011 40 4XX -0.00003 -0.00002 -0.00003 0.00684 -0.00314 41 4YY 0.00002 0.00000 0.00006 -0.00736 0.00450 42 4ZZ 0.00003 0.00004 0.00001 0.00046 0.00092 43 4XY -0.00001 0.00004 0.00001 0.01489 -0.00036 44 4XZ 0.00152 0.00802 -0.00162 -0.00003 0.00000 45 4YZ 0.00021 -0.00062 0.00207 -0.00001 0.00001 46 4 C 1S -0.00020 -0.00013 -0.00018 0.03189 -0.02907 47 2S 0.00042 0.00025 0.00036 -0.06937 0.06265 48 2PX -0.00025 0.00073 0.00090 0.10516 -0.06022 49 2PY -0.00031 0.00084 0.00071 0.08251 -0.08366 50 2PZ 0.09663 0.03559 0.02874 0.00000 0.00009 51 3S 0.00083 0.00042 0.00050 -0.11547 0.11151 52 3PX -0.00006 -0.00026 0.00063 0.01344 -0.03381 53 3PY -0.00023 0.00049 -0.00041 0.05389 -0.02764 54 3PZ 0.05684 0.02288 0.01485 -0.00007 0.00011 55 4XX -0.00001 -0.00001 0.00003 -0.00150 -0.00664 56 4YY -0.00001 0.00002 -0.00002 0.00723 0.00213 57 4ZZ 0.00000 -0.00001 -0.00001 0.00159 -0.00138 58 4XY 0.00001 0.00008 0.00009 0.00143 -0.00049 59 4XZ -0.00295 0.00282 -0.00363 -0.00002 -0.00001 60 4YZ -0.00282 -0.00367 0.00261 0.00001 0.00001 61 5 C 1S 0.00017 0.00025 0.00020 -0.00326 -0.00156 62 2S -0.00042 -0.00046 -0.00050 0.00912 0.00285 63 2PX 0.00059 -0.00013 -0.00027 -0.07543 0.04292 64 2PY -0.00059 0.00017 -0.00106 0.20009 0.08354 65 2PZ 0.13325 -0.02764 0.10921 0.00045 0.00020 66 3S -0.00001 -0.00154 -0.00013 -0.03761 -0.00191 67 3PX -0.00013 -0.00008 0.00033 -0.01116 -0.01425 68 3PY -0.00014 0.00027 0.00009 0.03045 0.00905 69 3PZ 0.05777 -0.01387 0.05357 0.00022 0.00006 70 4XX 0.00001 0.00005 -0.00001 -0.00443 0.00586 71 4YY -0.00003 -0.00001 -0.00002 0.00404 -0.00679 72 4ZZ 0.00003 0.00001 0.00005 -0.00055 0.00022 73 4XY 0.00000 0.00003 0.00006 0.00439 -0.01448 74 4XZ -0.00104 0.00264 -0.00250 -0.00002 0.00002 75 4YZ 0.00144 -0.00151 0.00754 0.00001 0.00004 76 6 C 1S -0.00014 -0.00017 -0.00034 0.00502 0.04005 77 2S 0.00027 0.00035 0.00073 -0.01138 -0.08671 78 2PX -0.00050 -0.00081 0.00060 -0.05726 -0.15756 79 2PY -0.00002 0.00029 -0.00011 -0.00216 0.04402 80 2PZ 0.09941 -0.04377 0.01039 0.00037 -0.00005 81 3S 0.00045 0.00059 0.00141 -0.02224 -0.14779 82 3PX -0.00014 0.00006 0.00039 -0.01140 -0.05995 83 3PY -0.00063 0.00056 -0.00007 0.02607 0.01257 84 3PZ 0.06040 -0.02705 0.00648 0.00023 -0.00002 85 4XX 0.00005 0.00005 0.00000 -0.00082 0.00526 86 4YY -0.00006 -0.00004 -0.00002 0.00247 0.00198 87 4ZZ -0.00002 -0.00001 -0.00001 0.00017 0.00207 88 4XY -0.00002 -0.00006 0.00000 -0.00714 0.00050 89 4XZ 0.00385 -0.00025 0.00176 0.00001 0.00000 90 4YZ -0.00095 0.00186 0.00602 0.00000 0.00002 91 7 H 1S 0.00057 -0.00016 0.00091 -0.07329 -0.00923 92 2S 0.00056 -0.00019 0.00087 -0.08974 -0.01787 93 8 H 1S -0.00011 0.00083 0.00089 0.05512 -0.03870 94 2S -0.00014 0.00077 0.00081 0.06963 -0.04854 95 9 H 1S 0.00050 0.00070 -0.00013 0.03058 0.06673 96 2S 0.00049 0.00063 -0.00023 0.03077 0.08218 97 10 C 1S 0.00000 0.00002 0.00003 0.00222 -0.00149 98 2S 0.00000 -0.00007 -0.00008 -0.00319 0.00151 99 2PX -0.00065 0.00000 -0.00025 -0.21056 -0.05749 100 2PY -0.00069 -0.00065 -0.00045 -0.01359 0.23559 101 2PZ 0.22054 -0.24625 -0.25445 -0.00024 -0.00042 102 3S -0.00005 -0.00020 -0.00028 -0.04003 0.03201 103 3PX -0.00025 -0.00011 -0.00023 -0.10896 -0.01720 104 3PY -0.00028 -0.00032 -0.00022 -0.01717 0.11697 105 3PZ 0.10362 -0.11622 -0.12059 -0.00023 -0.00017 106 4XX 0.00028 -0.00032 -0.00035 0.00182 0.00382 107 4YY 0.00026 -0.00029 -0.00029 -0.00884 -0.01058 108 4ZZ -0.00052 0.00062 0.00065 0.01007 0.00438 109 4XY -0.00032 0.00028 0.00030 -0.00316 0.00929 110 4XZ -0.00956 0.01237 0.01265 -0.00028 -0.00037 111 4YZ 0.00418 -0.00348 -0.00340 0.00025 0.00039 112 11 H 1S 0.00280 -0.00255 -0.00281 -0.05238 -0.15625 113 2S 0.00225 -0.00205 -0.00223 -0.04490 -0.13487 114 12 H 1S 0.10855 -0.12459 -0.12840 0.08066 0.03785 115 2S 0.08658 -0.10248 -0.10488 0.06903 0.03313 116 13 H 1S -0.11091 0.12769 0.13178 0.07757 0.03382 117 2S -0.08840 0.10496 0.10760 0.06621 0.02967 118 14 C 1S 0.00000 0.00002 0.00003 0.00048 0.00341 119 2S -0.00002 -0.00006 -0.00006 -0.00094 -0.00483 120 2PX 0.00061 0.00032 0.00000 0.10381 0.19293 121 2PY 0.00012 -0.00031 -0.00034 0.21988 -0.07702 122 2PZ 0.21440 0.34497 -0.09378 -0.00055 0.00004 123 3S -0.00014 -0.00016 -0.00006 -0.01139 -0.05526 124 3PX 0.00033 0.00022 -0.00006 0.05365 0.10912 125 3PY 0.00013 -0.00015 -0.00009 0.09914 -0.03762 126 3PZ 0.10027 0.16321 -0.04535 -0.00025 0.00009 127 4XX -0.00006 -0.00007 0.00000 0.00203 -0.00750 128 4YY -0.00024 -0.00040 0.00014 -0.01183 0.00645 129 4ZZ 0.00031 0.00048 -0.00014 0.01060 0.00502 130 4XY -0.00007 -0.00012 0.00003 0.00697 0.00324 131 4XZ 0.00598 0.01247 -0.00334 -0.00013 0.00000 132 4YZ 0.00819 0.01285 -0.00335 -0.00037 0.00003 133 15 H 1S -0.00137 -0.00206 0.00085 -0.13935 0.06145 134 2S -0.00101 -0.00168 0.00076 -0.12071 0.05627 135 16 H 1S -0.10570 -0.17525 0.04734 0.08611 0.03783 136 2S -0.08444 -0.14359 0.03802 0.07362 0.03165 137 17 H 1S 0.10757 0.17773 -0.04821 0.08258 0.03805 138 2S 0.08590 0.14561 -0.03868 0.07055 0.03179 139 18 C 1S 0.00000 0.00003 0.00004 -0.00215 -0.00075 140 2S -0.00002 -0.00005 -0.00009 0.00253 0.00059 141 2PX 0.00017 -0.00004 -0.00011 0.15539 -0.21520 142 2PY 0.00063 0.00031 0.00072 -0.15543 -0.12429 143 2PZ 0.22566 -0.08916 0.33953 0.00037 0.00073 144 3S -0.00013 -0.00011 -0.00034 0.04794 0.01507 145 3PX 0.00006 0.00003 -0.00018 0.07935 -0.09776 146 3PY 0.00034 0.00010 0.00041 -0.09060 -0.06225 147 3PZ 0.10635 -0.04127 0.16057 0.00009 0.00037 148 4XX -0.00036 0.00017 -0.00059 -0.00243 -0.00574 149 4YY -0.00007 0.00001 -0.00009 0.00866 -0.00298 150 4ZZ 0.00044 -0.00017 0.00069 -0.00988 0.00750 151 4XY -0.00009 0.00006 -0.00013 0.00123 -0.01234 152 4XZ -0.01064 0.00464 -0.01705 -0.00026 0.00046 153 4YZ 0.00114 -0.00114 0.00444 -0.00004 0.00014 154 19 H 1S -0.00176 0.00094 -0.00296 0.02530 -0.16350 155 2S -0.00139 0.00079 -0.00232 0.01992 -0.14121 156 20 H 1S -0.11115 0.04549 -0.17198 -0.07812 0.06211 157 2S -0.08861 0.03798 -0.14093 -0.06514 0.05361 158 21 H 1S 0.11345 -0.04632 0.17566 -0.07568 0.05869 159 2S 0.09045 -0.03856 0.14387 -0.06300 0.05062 26 27 28 29 30 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -0.38967 -0.38673 -0.35786 -0.32613 -0.32583 1 1 C 1S -0.01235 0.01372 -0.00024 -0.00202 0.00002 2 2S 0.02352 -0.02825 -0.00058 0.00622 -0.00016 3 2PX 0.04764 -0.12472 0.10423 0.00050 0.00430 4 2PY 0.14539 0.00011 -0.13252 0.24260 -0.01114 5 2PZ 0.00056 -0.00051 -0.00008 0.00789 0.18027 6 3S 0.08812 -0.07673 0.00909 -0.00117 0.00072 7 3PX 0.02275 -0.01301 0.04190 -0.04407 0.00301 8 3PY 0.00770 -0.01366 -0.04087 0.03255 -0.00282 9 3PZ 0.00026 -0.00023 -0.00005 0.00503 0.11273 10 4XX -0.00175 -0.00138 0.00745 -0.00865 0.00049 11 4YY -0.00004 0.00230 -0.00800 0.00609 -0.00048 12 4ZZ -0.00053 0.00119 0.00034 0.00017 0.00002 13 4XY 0.00110 -0.00198 0.00091 -0.01234 0.00033 14 4XZ -0.00002 0.00000 -0.00003 0.00043 0.00969 15 4YZ 0.00000 0.00001 0.00003 0.00037 0.00883 16 2 C 1S -0.00446 -0.00688 0.00070 0.01080 -0.00052 17 2S 0.00893 0.01189 -0.00139 -0.03123 0.00151 18 2PX -0.00888 0.07368 -0.16519 -0.02537 -0.00354 19 2PY -0.05580 -0.25425 -0.04732 -0.18676 0.00769 20 2PZ 0.00040 -0.00013 -0.00018 0.00903 0.20592 21 3S 0.00914 -0.00679 -0.00391 0.00359 -0.00019 22 3PX 0.05703 0.01407 -0.04849 -0.01612 -0.00023 23 3PY 0.00013 -0.09040 -0.01654 -0.00703 -0.00004 24 3PZ 0.00015 -0.00010 -0.00022 0.00548 0.12706 25 4XX 0.00160 -0.00786 0.00125 -0.00902 0.00054 26 4YY -0.00072 0.01352 -0.00114 0.01719 -0.00093 27 4ZZ -0.00030 -0.00070 0.00004 -0.00053 0.00002 28 4XY -0.00870 -0.00572 -0.00214 -0.01226 0.00041 29 4XZ -0.00001 0.00003 0.00000 -0.00009 -0.00215 30 4YZ 0.00002 0.00000 0.00000 0.00036 0.00826 31 3 C 1S 0.01871 0.00613 -0.00035 -0.00093 0.00011 32 2S -0.03625 -0.01324 0.00149 0.00290 -0.00030 33 2PX 0.13835 0.08335 0.03374 0.00283 0.00421 34 2PY -0.07043 0.07932 0.16233 0.25293 -0.01076 35 2PZ 0.00045 0.00008 -0.00017 0.00779 0.18126 36 3S -0.12572 -0.03216 -0.00210 0.00020 -0.00036 37 3PX 0.03099 0.01026 0.01356 0.03055 -0.00137 38 3PY -0.00285 -0.00780 0.05744 0.10041 -0.00321 39 3PZ 0.00018 0.00008 -0.00003 0.00487 0.11221 40 4XX 0.00005 -0.00096 -0.00381 -0.00916 0.00063 41 4YY 0.00196 0.00091 0.00443 0.00852 -0.00051 42 4ZZ 0.00127 0.00077 -0.00045 -0.00014 -0.00001 43 4XY 0.00276 -0.00059 -0.00770 -0.00879 0.00015 44 4XZ 0.00000 0.00002 0.00002 -0.00056 -0.01288 45 4YZ 0.00000 -0.00002 0.00002 0.00014 0.00280 46 4 C 1S -0.00089 0.00430 0.00072 -0.00731 0.00015 47 2S -0.00069 -0.00727 -0.00166 0.02150 -0.00043 48 2PX 0.15406 -0.13033 0.11754 0.03709 -0.00594 49 2PY 0.15468 -0.10224 -0.13716 -0.22610 0.01031 50 2PZ 0.00007 -0.00009 -0.00008 0.00897 0.20255 51 3S -0.02023 0.00792 0.00002 -0.00002 -0.00034 52 3PX 0.08233 -0.02295 0.03636 0.03670 -0.00270 53 3PY 0.02245 -0.06085 -0.04579 -0.04445 0.00285 54 3PZ 0.00015 -0.00014 -0.00006 0.00535 0.12285 55 4XX 0.00679 0.00370 -0.00282 -0.01018 0.00051 56 4YY -0.00177 -0.00694 0.00245 0.00416 -0.00040 57 4ZZ -0.00044 0.00062 -0.00014 0.00034 0.00000 58 4XY 0.01050 -0.00887 -0.00013 -0.01459 0.00037 59 4XZ 0.00000 0.00002 0.00001 -0.00025 -0.00617 60 4YZ -0.00002 0.00000 0.00000 -0.00026 -0.00605 61 5 C 1S -0.00340 -0.01680 -0.00036 0.00248 -0.00010 62 2S 0.00584 0.03432 0.00161 -0.00768 0.00036 63 2PX -0.11312 0.06499 -0.16003 0.00160 0.00475 64 2PY -0.04891 -0.13821 -0.05398 0.24289 -0.01085 65 2PZ 0.00001 -0.00053 0.00006 0.00780 0.17897 66 3S 0.02659 0.09738 -0.00263 0.00006 -0.00030 67 3PX 0.00709 0.00597 -0.05609 0.01009 0.00144 68 3PY -0.00039 -0.02237 -0.01695 -0.00962 0.00098 69 3PZ -0.00006 -0.00021 -0.00003 0.00504 0.11308 70 4XX -0.00241 -0.00237 -0.00324 -0.00954 0.00060 71 4YY 0.00147 0.00066 0.00391 0.01313 -0.00075 72 4ZZ 0.00007 -0.00106 -0.00047 -0.00043 0.00001 73 4XY 0.00294 -0.00055 0.00778 -0.01096 0.00030 74 4XZ 0.00003 0.00001 -0.00003 0.00019 0.00396 75 4YZ -0.00002 -0.00001 -0.00001 -0.00053 -0.01242 76 6 C 1S 0.00121 -0.00188 0.00072 -0.00237 0.00032 77 2S 0.00068 0.00500 -0.00141 0.00743 -0.00096 78 2PX 0.24567 0.08246 0.04659 -0.02068 -0.00274 79 2PY -0.06710 -0.01429 0.18393 -0.25010 0.01092 80 2PZ 0.00015 -0.00043 0.00008 0.00868 0.19941 81 3S 0.02791 0.01689 -0.00415 -0.00641 0.00063 82 3PX 0.09085 0.02047 0.01411 -0.02762 0.00107 83 3PY -0.00749 -0.04924 0.06500 -0.10112 0.00429 84 3PZ 0.00010 -0.00019 0.00018 0.00503 0.11881 85 4XX -0.01366 -0.00072 0.00155 -0.00980 0.00077 86 4YY 0.00816 -0.00126 -0.00144 0.00757 -0.00050 87 4ZZ 0.00077 0.00012 0.00003 0.00015 -0.00002 88 4XY 0.00380 0.00804 0.00318 -0.00756 0.00011 89 4XZ 0.00001 -0.00002 -0.00001 0.00037 0.00842 90 4YZ -0.00003 0.00000 0.00000 -0.00010 -0.00234 91 7 H 1S 0.03712 0.17477 0.00079 0.13634 -0.00658 92 2S 0.03078 0.14788 -0.00019 0.18588 -0.00904 93 8 H 1S 0.14023 -0.10977 -0.00730 -0.10434 0.00248 94 2S 0.12161 -0.09319 -0.00457 -0.13923 0.00337 95 9 H 1S -0.16514 -0.05172 0.00076 -0.03512 0.00423 96 2S -0.14345 -0.04485 -0.00019 -0.04852 0.00578 97 10 C 1S 0.00091 0.00117 -0.00089 0.01788 -0.00047 98 2S -0.00024 -0.00320 0.00145 -0.03565 0.00093 99 2PX -0.19681 -0.08687 -0.13692 -0.09159 0.00126 100 2PY 0.05449 0.16747 0.16422 -0.15170 0.00563 101 2PZ 0.00069 -0.00069 0.00004 -0.00665 -0.13766 102 3S -0.03193 0.01013 0.00820 -0.11955 0.00315 103 3PX -0.10615 -0.03626 -0.05821 -0.06739 0.00119 104 3PY 0.01601 0.09198 0.07462 -0.08520 0.00312 105 3PZ 0.00034 -0.00043 0.00001 -0.00396 -0.07257 106 4XX 0.00057 0.00127 0.00729 -0.00400 0.00004 107 4YY -0.00855 -0.00754 -0.01594 0.00646 -0.00063 108 4ZZ 0.00998 0.00515 0.00821 0.00148 0.00047 109 4XY 0.00050 0.00564 0.00556 -0.00712 0.00046 110 4XZ -0.00040 -0.00031 -0.00044 0.00069 0.01317 111 4YZ 0.00034 0.00033 0.00042 0.00001 0.00268 112 11 H 1S -0.08423 -0.11854 -0.14584 0.06750 -0.00544 113 2S -0.06810 -0.08910 -0.13949 0.09115 -0.00614 114 12 H 1S 0.07904 0.04134 0.07013 0.00495 -0.08371 115 2S 0.06273 0.03481 0.06682 0.00840 -0.08009 116 13 H 1S 0.07447 0.03821 0.06500 0.01401 0.08682 117 2S 0.05907 0.03225 0.06190 0.01695 0.08317 118 14 C 1S 0.00027 0.00063 0.00009 0.00647 -0.00073 119 2S -0.00214 -0.00174 -0.00001 -0.01295 0.00145 120 2PX -0.11745 0.02357 -0.04502 0.04082 -0.00590 121 2PY -0.03490 0.26136 -0.20053 -0.08599 0.00423 122 2PZ 0.00053 0.00071 0.00021 -0.00595 -0.13911 123 3S 0.02831 0.00636 -0.00182 -0.04395 0.00493 124 3PX -0.07325 0.00497 -0.01903 0.02846 -0.00391 125 3PY -0.01098 0.13066 -0.08879 -0.04194 0.00195 126 3PZ 0.00030 0.00037 0.00006 -0.00305 -0.07286 127 4XX 0.00255 0.00398 -0.00514 -0.00513 0.00034 128 4YY 0.00120 -0.01356 0.01347 0.00859 -0.00024 129 4ZZ -0.00573 0.00870 -0.00821 -0.00225 -0.00025 130 4XY -0.00255 0.00332 -0.00880 -0.00574 0.00020 131 4XZ 0.00005 -0.00007 0.00010 -0.00052 -0.01286 132 4YZ 0.00011 -0.00035 0.00032 -0.00006 -0.00435 133 15 H 1S 0.01543 -0.16394 0.13870 0.07102 -0.00228 134 2S 0.01517 -0.12870 0.13253 0.08606 -0.00340 135 16 H 1S -0.04473 0.06862 -0.06867 -0.01662 0.08555 136 2S -0.03386 0.05639 -0.06573 -0.01893 0.08194 137 17 H 1S -0.04345 0.06633 -0.06573 -0.02288 -0.08676 138 2S -0.03288 0.05455 -0.06289 -0.02477 -0.08327 139 18 C 1S 0.00054 0.00011 0.00012 -0.02428 0.00119 140 2S -0.00064 0.00152 -0.00004 0.04846 -0.00236 141 2PX -0.21887 0.03388 0.21016 0.05519 -0.00405 142 2PY -0.04939 0.12001 0.06648 -0.22863 0.01113 143 2PZ -0.00062 -0.00064 -0.00016 -0.00663 -0.13658 144 3S -0.00849 -0.02958 -0.00218 0.16281 -0.00798 145 3PX -0.10911 0.01460 0.09265 0.04694 -0.00300 146 3PY -0.02264 0.07705 0.03046 -0.14086 0.00695 147 3PZ -0.00027 -0.00039 -0.00007 -0.00399 -0.07253 148 4XX -0.00526 0.00353 0.00241 -0.00592 0.00061 149 4YY -0.00354 -0.00217 0.00653 0.00495 -0.00029 150 4ZZ 0.00900 0.00084 -0.00878 -0.00448 -0.00004 151 4XY -0.00748 0.00403 0.01461 -0.00597 0.00021 152 4XZ 0.00050 -0.00010 -0.00047 0.00048 0.01004 153 4YZ 0.00010 -0.00005 -0.00013 -0.00038 -0.00879 154 19 H 1S -0.12995 0.06090 0.14849 -0.05003 0.00295 155 2S -0.10069 0.04423 0.14144 -0.07590 0.00392 156 20 H 1S 0.07123 0.00566 -0.07382 -0.02978 0.08605 157 2S 0.05623 0.00304 -0.07041 -0.03755 0.08283 158 21 H 1S 0.06683 0.00608 -0.06985 -0.03772 -0.08323 159 2S 0.05271 0.00343 -0.06661 -0.04478 -0.07903 31 32 33 34 35 (A)--O (A)--O (A)--O (A)--V (A)--V EIGENVALUES -- -0.32506 -0.22853 -0.22595 0.00589 0.01462 1 1 C 1S 0.00213 -0.00004 -0.00005 0.00007 0.00007 2 2S -0.00597 0.00006 0.00007 0.00009 0.00010 3 2PX -0.24787 -0.00007 -0.00016 0.00030 0.00012 4 2PY 0.00916 -0.00019 -0.00009 0.00018 0.00040 5 2PZ 0.00340 0.22548 0.22493 -0.26389 -0.26264 6 3S -0.00651 0.00038 0.00033 -0.00176 -0.00192 7 3PX -0.05608 0.00067 -0.00125 -0.00421 0.00223 8 3PY 0.07368 -0.00123 0.00063 0.00228 -0.00433 9 3PZ 0.00203 0.14801 0.15870 -0.29935 -0.33411 10 4XX -0.00716 0.00001 -0.00005 -0.00006 0.00012 11 4YY 0.01015 -0.00005 0.00001 0.00010 -0.00007 12 4ZZ -0.00049 0.00001 0.00002 -0.00001 -0.00003 13 4XY 0.01209 0.00000 0.00001 0.00001 0.00002 14 4XZ 0.00020 0.01435 -0.00522 -0.01069 0.01824 15 4YZ 0.00016 -0.00541 0.01436 0.01956 -0.00987 16 2 C 1S 0.00336 -0.00002 0.00002 0.00012 0.00009 17 2S -0.00952 0.00005 -0.00012 -0.00037 -0.00013 18 2PX 0.25754 -0.00002 0.00012 -0.00004 -0.00042 19 2PY 0.01691 0.00000 -0.00026 0.00033 0.00019 20 2PZ 0.00388 0.33023 -0.09376 -0.08723 0.32855 21 3S -0.00053 -0.00004 0.00089 0.00255 -0.00056 22 3PX 0.07147 0.00094 -0.00052 -0.00249 0.00235 23 3PY 0.01745 0.00023 0.00002 0.00186 0.00186 24 3PZ 0.00255 0.25382 -0.07291 -0.12023 0.45535 25 4XX -0.00788 0.00000 0.00002 0.00010 -0.00002 26 4YY 0.01019 0.00000 -0.00001 0.00003 0.00005 27 4ZZ -0.00014 0.00000 0.00000 -0.00004 0.00000 28 4XY 0.00721 0.00000 0.00000 0.00001 0.00001 29 4XZ -0.00004 -0.00553 -0.01616 0.02762 0.01080 30 4YZ 0.00015 0.00289 -0.00550 0.01031 -0.00857 31 3 C 1S -0.00317 0.00001 -0.00003 0.00006 0.00001 32 2S 0.00894 0.00000 0.00003 0.00001 -0.00006 33 2PX -0.24025 -0.00004 0.00011 -0.00019 0.00003 34 2PY -0.00264 0.00011 -0.00017 0.00003 -0.00008 35 2PZ 0.00342 0.08096 -0.30775 0.34963 -0.09517 36 3S 0.00714 -0.00024 0.00025 -0.00150 -0.00062 37 3PX 0.00350 0.00004 0.00010 0.00048 0.00074 38 3PY -0.04899 0.00108 -0.00016 -0.00041 0.00392 39 3PZ 0.00204 0.04952 -0.21058 0.41888 -0.14096 40 4XX -0.01273 -0.00001 -0.00002 0.00002 0.00000 41 4YY 0.00878 0.00001 -0.00001 0.00001 -0.00003 42 4ZZ 0.00048 0.00001 0.00001 -0.00001 0.00002 43 4XY 0.01161 -0.00002 -0.00002 -0.00005 -0.00011 44 4XZ -0.00025 -0.00700 0.00729 0.00529 -0.00897 45 4YZ 0.00004 -0.01788 -0.00630 -0.00963 -0.02760 46 4 C 1S 0.00837 -0.00004 -0.00004 0.00002 0.00006 47 2S -0.02494 0.00014 0.00014 0.00017 0.00010 48 2PX 0.21775 -0.00003 -0.00023 -0.00030 -0.00040 49 2PY -0.03752 -0.00017 -0.00003 -0.00023 -0.00033 50 2PZ 0.00365 -0.24989 -0.23937 -0.22579 -0.25730 51 3S 0.01682 -0.00064 -0.00072 -0.00291 -0.00282 52 3PX 0.05073 -0.00001 0.00040 0.00140 -0.00193 53 3PY -0.05337 0.00021 -0.00014 -0.00163 0.00065 54 3PZ 0.00228 -0.18936 -0.18193 -0.31886 -0.33661 55 4XX -0.00423 0.00001 -0.00002 -0.00002 -0.00003 56 4YY 0.01065 -0.00002 0.00001 -0.00002 0.00000 57 4ZZ -0.00046 0.00000 0.00000 0.00003 0.00003 58 4XY 0.01366 0.00000 0.00001 0.00007 0.00007 59 4XZ -0.00012 0.01101 -0.00633 0.00876 -0.02133 60 4YZ -0.00013 -0.00667 0.01092 -0.02041 0.00975 61 5 C 1S 0.00057 -0.00004 0.00001 0.00000 0.00009 62 2S -0.00160 0.00005 -0.00001 -0.00009 0.00004 63 2PX -0.24603 -0.00020 0.00013 -0.00012 0.00005 64 2PY -0.00168 0.00015 -0.00005 0.00007 -0.00032 65 2PZ 0.00347 -0.30760 0.08386 -0.09708 0.37116 66 3S -0.00115 0.00037 -0.00014 -0.00007 -0.00233 67 3PX -0.09082 0.00004 0.00141 0.00463 0.00005 68 3PY -0.02836 0.00023 0.00010 0.00075 0.00094 69 3PZ 0.00216 -0.20788 0.06273 -0.09248 0.44778 70 4XX -0.00818 -0.00002 0.00002 -0.00001 0.00003 71 4YY 0.00953 -0.00002 -0.00001 -0.00002 0.00003 72 4ZZ -0.00037 0.00002 0.00001 0.00002 -0.00002 73 4XY 0.00868 -0.00002 -0.00003 -0.00011 -0.00006 74 4XZ 0.00006 -0.00805 -0.01760 -0.02589 -0.00927 75 4YZ -0.00024 0.00694 -0.00735 -0.00989 0.00699 76 6 C 1S -0.01066 0.00002 -0.00002 0.00006 0.00016 77 2S 0.03225 -0.00013 0.00002 -0.00011 -0.00046 78 2PX 0.19197 -0.00030 0.00002 0.00015 0.00049 79 2PY 0.01232 0.00012 -0.00004 -0.00041 -0.00007 80 2PZ 0.00370 -0.08531 0.33812 0.32866 -0.08877 81 3S -0.01945 0.00104 0.00013 -0.00005 0.00279 82 3PX 0.00998 -0.00001 0.00031 0.00170 0.00250 83 3PY 0.02869 -0.00043 0.00098 0.00249 -0.00236 84 3PZ 0.00229 -0.06306 0.25318 0.43839 -0.11980 85 4XX -0.01753 -0.00001 0.00000 0.00003 0.00004 86 4YY 0.00872 0.00003 0.00001 0.00000 0.00012 87 4ZZ 0.00057 0.00000 0.00000 0.00000 -0.00005 88 4XY 0.01239 0.00000 0.00000 0.00001 0.00001 89 4XZ 0.00017 -0.00545 0.00307 -0.00905 0.01057 90 4YZ -0.00004 -0.01583 -0.00542 0.01011 0.02688 91 7 H 1S 0.03891 0.00000 0.00006 -0.00002 0.00010 92 2S 0.05291 -0.00008 0.00008 0.00195 0.00141 93 8 H 1S 0.09848 -0.00001 -0.00002 0.00011 0.00011 94 2S 0.13831 -0.00017 -0.00021 0.00071 0.00147 95 9 H 1S -0.14035 0.00007 0.00000 0.00005 -0.00001 96 2S -0.19300 0.00001 -0.00006 0.00101 0.00248 97 10 C 1S -0.01741 0.00003 0.00002 -0.00003 -0.00002 98 2S 0.03481 0.00000 0.00000 0.00011 0.00015 99 2PX 0.16367 -0.00016 0.00025 0.00085 -0.00049 100 2PY 0.07655 0.00024 -0.00014 -0.00043 0.00096 101 2PZ -0.00194 -0.06076 -0.07002 -0.02145 0.00720 102 3S 0.11934 -0.00047 -0.00042 -0.00076 -0.00105 103 3PX 0.10514 -0.00100 0.00096 0.00446 -0.00450 104 3PY 0.04906 0.00093 -0.00098 -0.00399 0.00484 105 3PZ -0.00054 -0.00275 -0.03921 -0.14369 0.01374 106 4XX -0.00468 -0.00013 -0.00014 0.00014 0.00012 107 4YY 0.00710 -0.00012 -0.00012 0.00010 0.00015 108 4ZZ -0.00640 0.00027 0.00027 -0.00027 -0.00027 109 4XY 0.00440 0.00012 0.00012 -0.00013 -0.00013 110 4XZ 0.00038 0.01194 0.01074 -0.01620 -0.01260 111 4YZ -0.00007 0.00410 0.00620 -0.00555 -0.01102 112 11 H 1S 0.01896 -0.00129 -0.00129 0.00095 0.00148 113 2S 0.00872 -0.00086 -0.00239 -0.00021 0.00891 114 12 H 1S -0.05376 -0.05329 -0.05458 0.05085 0.04498 115 2S -0.06360 -0.08368 -0.05744 0.23292 0.08405 116 13 H 1S -0.04909 0.05465 0.05594 -0.05171 -0.04637 117 2S -0.05835 0.08489 0.06010 -0.23243 -0.09232 118 14 C 1S 0.02394 0.00000 0.00001 -0.00003 -0.00006 119 2S -0.04786 -0.00002 0.00001 0.00013 0.00009 120 2PX 0.23226 -0.00001 -0.00006 -0.00033 -0.00043 121 2PY -0.02951 -0.00024 0.00005 -0.00007 -0.00069 122 2PZ -0.00212 -0.01605 0.09047 0.01331 0.02027 123 3S -0.16336 0.00017 -0.00023 -0.00025 0.00080 124 3PX 0.15015 -0.00029 -0.00010 -0.00071 -0.00168 125 3PY -0.01142 -0.00101 -0.00027 -0.00114 -0.00488 126 3PZ -0.00075 0.01731 0.03362 0.10889 0.09483 127 4XX -0.00479 0.00001 -0.00002 0.00002 -0.00001 128 4YY 0.00395 0.00005 -0.00017 0.00017 -0.00006 129 4ZZ 0.00618 -0.00005 0.00020 -0.00019 0.00006 130 4XY 0.00600 0.00001 -0.00004 0.00004 0.00001 131 4XZ -0.00025 -0.00437 0.01697 -0.02193 0.00569 132 4YZ -0.00012 -0.00209 0.00130 -0.00133 -0.00457 133 15 H 1S 0.01816 0.00028 -0.00104 0.00080 -0.00047 134 2S 0.03926 -0.00024 -0.00147 0.00196 -0.00464 135 16 H 1S 0.05028 0.01806 -0.07421 0.06479 -0.01333 136 2S 0.06005 0.04267 -0.09333 0.23373 0.05278 137 17 H 1S 0.04684 -0.01833 0.07529 -0.06554 0.01376 138 2S 0.05634 -0.04249 0.09501 -0.23549 -0.04864 139 18 C 1S -0.00642 0.00002 0.00000 -0.00004 -0.00004 140 2S 0.01294 0.00000 -0.00001 0.00007 0.00017 141 2PX 0.08502 0.00002 -0.00033 -0.00090 -0.00018 142 2PY -0.04298 -0.00009 -0.00002 -0.00038 -0.00049 143 2PZ -0.00277 0.08785 -0.03172 -0.02345 0.00710 144 3S 0.04278 -0.00032 0.00014 0.00064 -0.00044 145 3PX 0.04806 -0.00043 -0.00140 -0.00599 -0.00189 146 3PY -0.02966 -0.00015 -0.00037 -0.00176 -0.00111 147 3PZ -0.00160 0.02154 -0.03269 -0.13212 0.07181 148 4XX -0.00255 -0.00024 0.00007 -0.00007 0.00025 149 4YY 0.00567 -0.00003 0.00001 0.00000 0.00003 150 4ZZ -0.00475 0.00029 -0.00008 0.00008 -0.00030 151 4XY 0.00730 -0.00005 0.00001 0.00000 0.00006 152 4XZ 0.00002 -0.01039 0.00135 -0.00696 0.01085 153 4YZ -0.00021 0.01351 -0.00465 0.00336 -0.02097 154 19 H 1S 0.04705 -0.00132 0.00037 -0.00009 0.00143 155 2S 0.05032 -0.00143 0.00125 0.00308 0.00609 156 20 H 1S -0.03812 -0.07380 0.02159 -0.02140 0.06730 157 2S -0.04520 -0.10225 0.00898 -0.15958 0.20494 158 21 H 1S -0.03977 0.07518 -0.02196 0.02143 -0.06865 159 2S -0.04633 0.10397 -0.01026 0.15620 -0.21062 36 37 38 39 40 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.10016 0.12376 0.12400 0.13348 0.13842 1 1 C 1S 0.00688 0.00244 -0.00821 0.00039 0.02560 2 2S 0.01179 -0.00390 0.03322 0.00093 -0.01398 3 2PX 0.03186 0.03696 0.03015 0.00080 0.01494 4 2PY 0.04242 -0.03085 0.00909 0.00106 0.06932 5 2PZ 0.00199 -0.00142 0.00347 -0.21475 0.00166 6 3S -0.61150 -0.11333 0.29110 -0.01045 -0.32564 7 3PX -0.31802 0.10684 0.10677 0.00173 0.26372 8 3PY -0.37681 -0.16067 0.23197 0.00228 0.18891 9 3PZ 0.00382 -0.00160 0.00392 -0.25400 0.00427 10 4XX -0.00071 0.00203 0.00387 0.00042 0.02205 11 4YY -0.00904 -0.00434 0.00841 0.00023 -0.00510 12 4ZZ 0.00373 0.00102 -0.00421 -0.00017 -0.00483 13 4XY 0.01450 0.00269 0.00042 0.00003 0.01233 14 4XZ -0.00001 0.00011 -0.00021 0.01412 0.00010 15 4YZ 0.00000 0.00004 -0.00015 0.00981 -0.00001 16 2 C 1S 0.04521 0.01780 -0.00474 -0.00011 0.00698 17 2S -0.10870 -0.03361 0.00898 0.00064 0.03108 18 2PX -0.04062 -0.02775 -0.01759 -0.00114 -0.04956 19 2PY 0.13708 0.10349 -0.03535 0.00120 0.14222 20 2PZ -0.00116 0.00179 -0.00396 0.24998 -0.00120 21 3S -0.12171 -0.34006 0.09315 -0.00086 -0.48352 22 3PX -0.24196 -0.02875 0.14665 -0.00318 -0.07601 23 3PY 0.81149 0.40755 -0.07411 0.00296 0.22910 24 3PZ -0.00203 0.00257 -0.00528 0.34631 -0.00150 25 4XX -0.00109 0.00352 0.00244 -0.00004 -0.01221 26 4YY 0.01244 -0.00611 -0.00161 0.00007 0.01545 27 4ZZ -0.00159 0.00120 -0.00035 0.00003 0.00222 28 4XY -0.00454 0.00026 -0.00709 -0.00003 -0.00833 29 4XZ -0.00014 -0.00003 0.00000 0.00064 -0.00015 30 4YZ 0.00000 -0.00007 0.00022 -0.00826 -0.00001 31 3 C 1S 0.00796 0.00700 0.00595 -0.00026 0.02879 32 2S 0.01048 -0.02529 -0.02510 -0.00035 -0.02268 33 2PX -0.05229 0.01088 0.03113 0.00087 -0.06158 34 2PY 0.01843 -0.03822 0.03095 0.00040 0.04124 35 2PZ -0.00016 -0.00169 0.00390 -0.23225 -0.00025 36 3S -0.63988 -0.22239 -0.20611 0.00512 -0.35866 37 3PX 0.42992 0.12911 0.17514 0.00258 -0.35846 38 3PY -0.20994 -0.17501 -0.04679 -0.00179 0.04164 39 3PZ -0.00084 -0.00223 0.00443 -0.25658 -0.00160 40 4XX 0.00934 -0.00260 -0.00499 -0.00013 0.02559 41 4YY -0.01838 -0.00581 -0.00421 -0.00021 -0.00805 42 4ZZ 0.00372 0.00281 0.00314 0.00009 -0.00492 43 4XY -0.00456 0.00437 0.00063 0.00019 0.00241 44 4XZ 0.00007 -0.00011 0.00027 -0.01833 0.00012 45 4YZ 0.00011 0.00002 -0.00009 0.00504 0.00014 46 4 C 1S 0.04632 -0.00735 0.01507 0.00007 0.01271 47 2S -0.12167 0.00452 -0.04134 -0.00123 0.00173 48 2PX -0.09799 0.01146 -0.06374 0.00191 -0.05168 49 2PY -0.07223 0.06110 -0.05051 0.00160 0.01003 50 2PZ 0.00072 0.00100 -0.00331 0.18280 0.00039 51 3S -0.01348 0.19221 -0.22135 0.00424 -0.25748 52 3PX -0.52666 0.26751 -0.12822 0.00391 0.01246 53 3PY -0.61875 -0.02586 -0.35318 0.00247 0.05352 54 3PZ 0.00212 0.00178 -0.00525 0.31276 0.00135 55 4XX 0.00559 0.00472 -0.00197 -0.00013 0.00573 56 4YY 0.00749 -0.00437 -0.00196 -0.00008 0.00569 57 4ZZ -0.00263 -0.00071 0.00076 -0.00004 -0.00160 58 4XY 0.00666 0.00022 -0.00652 -0.00017 0.00957 59 4XZ 0.00004 0.00002 -0.00015 0.00641 0.00014 60 4YZ -0.00002 0.00010 -0.00013 0.00644 -0.00001 61 5 C 1S 0.00525 -0.00779 0.00242 -0.00041 0.01386 62 2S 0.01358 0.02927 -0.00821 -0.00049 -0.00285 63 2PX 0.00878 0.01979 0.04420 -0.00008 -0.00446 64 2PY -0.04947 -0.01529 0.01666 0.00117 -0.03213 65 2PZ -0.00085 -0.00094 0.00332 -0.18348 -0.00096 66 3S -0.57135 0.31654 -0.09295 0.00784 -0.12224 67 3PX -0.04295 0.03397 0.22358 -0.00100 0.09025 68 3PY 0.51801 -0.23325 0.12695 0.00449 -0.21810 69 3PZ -0.00222 -0.00096 0.00416 -0.23261 -0.00221 70 4XX -0.01332 0.00590 -0.00059 -0.00028 0.00320 71 4YY 0.00265 0.00613 -0.00267 -0.00028 0.00658 72 4ZZ 0.00382 -0.00431 0.00114 0.00015 -0.00293 73 4XY -0.00992 0.00302 -0.00319 0.00018 -0.00799 74 4XZ 0.00006 0.00002 -0.00006 0.00309 -0.00006 75 4YZ 0.00005 -0.00008 0.00023 -0.01390 0.00001 76 6 C 1S 0.04714 -0.00984 -0.00956 0.00000 0.01600 77 2S -0.13418 0.03188 0.03036 0.00014 -0.00991 78 2PX 0.09689 -0.04055 -0.05532 0.00046 -0.01192 79 2PY -0.02241 0.05118 -0.01585 -0.00054 0.02465 80 2PZ -0.00050 0.00094 -0.00262 0.13789 0.00039 81 3S 0.10045 0.12506 0.12476 0.00009 -0.15823 82 3PX 0.75682 -0.27822 -0.14056 0.00214 -0.14624 83 3PY -0.18052 -0.13486 0.31863 -0.00053 0.04869 84 3PZ -0.00119 0.00149 -0.00475 0.29499 -0.00052 85 4XX 0.01062 0.00647 0.00467 0.00006 0.01222 86 4YY 0.00417 -0.00292 -0.00139 -0.00001 0.00455 87 4ZZ -0.00364 -0.00048 -0.00044 0.00001 -0.00352 88 4XY -0.00195 -0.00145 -0.00426 0.00010 -0.00281 89 4XZ -0.00001 -0.00008 0.00022 -0.00908 0.00007 90 4YZ -0.00014 0.00007 -0.00005 0.00446 -0.00001 91 7 H 1S 0.04287 -0.01558 0.00488 0.00016 0.06227 92 2S 0.99412 0.51856 -0.14059 0.00451 0.62738 93 8 H 1S 0.03679 -0.00410 -0.02627 -0.00070 0.04813 94 2S 0.93059 -0.22807 0.42070 -0.00772 0.15945 95 9 H 1S 0.02999 0.02342 0.02225 -0.00002 0.04205 96 2S 0.87089 -0.27920 -0.26386 0.00208 -0.02871 97 10 C 1S 0.03842 0.02134 -0.10970 -0.00245 -0.08067 98 2S -0.02734 -0.02236 0.12549 0.00311 0.09677 99 2PX 0.05492 0.01751 -0.09645 -0.00240 -0.11654 100 2PY 0.11469 0.04643 -0.11744 0.00005 0.10875 101 2PZ -0.00141 -0.00100 0.00254 -0.15179 -0.00274 102 3S -0.89957 -0.36690 1.83565 0.03936 1.32510 103 3PX 0.04296 0.02992 -0.25524 -0.00765 -0.34213 104 3PY 0.28606 0.13863 -0.34743 0.00141 0.42128 105 3PZ -0.00625 -0.00299 0.00762 -0.45526 -0.01035 106 4XX 0.00139 0.00162 -0.00712 0.00008 -0.00897 107 4YY 0.00320 0.00110 -0.01005 0.00011 0.00000 108 4ZZ 0.00472 0.00277 -0.01012 -0.00070 -0.00957 109 4XY -0.00757 -0.00141 0.00498 -0.00024 -0.00590 110 4XZ 0.00014 -0.00012 0.00025 -0.01725 0.00023 111 4YZ 0.00006 -0.00004 0.00013 -0.00695 -0.00007 112 11 H 1S 0.02663 0.00629 -0.03036 0.00170 0.03394 113 2S 0.57929 0.25583 -0.94103 0.00429 0.19217 114 12 H 1S 0.00147 0.00572 -0.01710 0.06119 -0.03124 115 2S 0.29038 0.15352 -0.84366 0.55526 -0.82942 116 13 H 1S 0.00176 0.00481 -0.01502 -0.06377 -0.03040 117 2S 0.28612 0.14813 -0.82574 -0.61231 -0.82542 118 14 C 1S 0.03518 0.07859 0.08105 0.00134 -0.08796 119 2S -0.02148 -0.09126 -0.09270 -0.00167 0.10914 120 2PX -0.11196 -0.09765 -0.10494 -0.00051 0.02572 121 2PY 0.06946 0.05898 0.02869 0.00103 0.13108 122 2PZ 0.00085 -0.00064 0.00257 -0.17005 0.00161 123 3S -0.85019 -1.30912 -1.35722 -0.02195 1.41956 124 3PX -0.19438 -0.27368 -0.29299 -0.00094 0.02957 125 3PY 0.21783 0.18556 0.09474 0.00274 0.46743 126 3PZ 0.00341 -0.00186 0.00788 -0.52604 0.00590 127 4XX -0.00399 0.00303 0.00301 0.00001 -0.01178 128 4YY 0.00839 0.00847 0.01009 -0.00009 0.00108 129 4ZZ 0.00495 0.00732 0.00726 0.00036 -0.00863 130 4XY 0.00292 0.00158 0.00035 -0.00016 0.00002 131 4XZ 0.00002 0.00014 -0.00032 0.02022 0.00003 132 4YZ 0.00003 0.00001 -0.00003 0.00331 0.00010 133 15 H 1S 0.02464 0.02168 0.02271 -0.00047 0.02656 134 2S 0.54718 0.74003 0.66248 0.00402 0.06218 135 16 H 1S 0.00212 0.01270 0.01187 -0.06921 -0.02792 136 2S 0.28535 0.56122 0.63965 -0.65111 -0.79698 137 17 H 1S 0.00192 0.01342 0.00966 0.07020 -0.02788 138 2S 0.28194 0.56855 0.61955 0.67513 -0.79782 139 18 C 1S 0.04163 -0.10669 0.02908 0.00224 -0.04946 140 2S -0.03258 0.11996 -0.03317 -0.00280 0.05308 141 2PX -0.00659 -0.02062 0.00004 0.00209 -0.07771 142 2PY -0.11895 0.15654 -0.04596 -0.00083 0.00435 143 2PZ 0.00147 -0.00106 0.00213 -0.13944 0.00155 144 3S -0.94970 1.79629 -0.48849 -0.03646 0.86023 145 3PX -0.09770 -0.04168 -0.02661 0.00654 -0.25400 146 3PY -0.25294 0.43733 -0.13371 -0.00145 -0.07145 147 3PZ 0.00614 -0.00314 0.00622 -0.41002 0.00574 148 4XX 0.00744 -0.01175 0.00281 -0.00015 -0.00197 149 4YY -0.00263 -0.00504 0.00096 0.00009 -0.00417 150 4ZZ 0.00472 -0.01025 0.00313 0.00053 -0.00652 151 4XY 0.00459 -0.00375 0.00067 -0.00014 0.00280 152 4XZ -0.00003 -0.00003 0.00018 -0.01026 -0.00008 153 4YZ 0.00006 0.00007 -0.00021 0.01217 0.00005 154 19 H 1S 0.02454 -0.03114 0.00582 -0.00123 0.01236 155 2S 0.57441 -0.94529 0.27742 -0.00186 0.00327 156 20 H 1S 0.00293 -0.01612 0.00756 -0.05282 -0.01719 157 2S 0.31381 -0.81485 0.22014 -0.50355 -0.48618 158 21 H 1S 0.00274 -0.01542 0.00566 0.05486 -0.01695 159 2S 0.30691 -0.80898 0.20477 0.55243 -0.48829 41 42 43 44 45 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.14601 0.15829 0.16985 0.18128 0.18797 1 1 C 1S -0.00173 0.01835 -0.01771 0.00107 0.04101 2 2S -0.00337 -0.03678 -0.01110 -0.00317 -0.08934 3 2PX -0.03282 0.08462 -0.02335 0.00329 -0.02471 4 2PY -0.01935 0.03268 -0.04349 0.00210 -0.08749 5 2PZ -0.00190 0.00163 -0.00476 -0.08060 0.00229 6 3S 0.11494 -0.15724 0.50005 -0.00209 -0.47059 7 3PX -0.03709 0.21609 -0.17201 0.02390 0.25416 8 3PY 0.04235 0.22813 0.04513 0.00988 -0.01330 9 3PZ -0.00320 0.00721 -0.01086 -0.27671 0.00734 10 4XX -0.00465 -0.01544 -0.01624 0.00006 0.00356 11 4YY 0.00304 0.01751 0.00434 -0.00002 0.00585 12 4ZZ 0.00029 0.00026 0.00215 0.00002 -0.00118 13 4XY -0.00728 0.01842 -0.00407 0.00077 -0.00782 14 4XZ 0.00012 0.00003 0.00010 -0.00113 0.00028 15 4YZ 0.00006 0.00040 -0.00019 -0.01276 0.00036 16 2 C 1S -0.00240 -0.00012 0.00088 -0.00083 -0.00489 17 2S -0.01577 -0.00628 -0.00206 0.00165 0.01744 18 2PX -0.01919 0.10799 0.06645 0.00282 -0.05524 19 2PY -0.14172 -0.05864 0.03295 -0.00230 -0.01995 20 2PZ 0.00281 0.00257 0.00617 0.01176 0.00256 21 3S 0.22589 0.04345 0.01509 -0.00053 -0.12601 22 3PX 0.01559 0.26627 0.09315 0.01968 -0.12920 23 3PY -0.42158 -0.32242 0.12964 -0.01889 -0.21484 24 3PZ 0.00416 -0.00115 0.00702 0.14690 0.00787 25 4XX -0.00075 0.00061 0.00156 -0.00036 -0.01090 26 4YY 0.00327 0.00355 -0.00237 0.00009 0.01010 27 4ZZ -0.00273 -0.00235 0.00044 0.00000 0.00011 28 4XY 0.00451 -0.01233 0.00138 -0.00079 0.01121 29 4XZ -0.00003 0.00002 0.00008 0.00127 -0.00021 30 4YZ -0.00013 0.00020 -0.00012 -0.00740 -0.00040 31 3 C 1S 0.00641 0.02464 -0.00079 0.00230 0.00592 32 2S -0.02331 -0.03957 0.04316 -0.00413 0.01116 33 2PX -0.03830 0.02768 -0.01924 0.00106 -0.11026 34 2PY -0.02913 -0.00656 0.03591 -0.00037 0.03209 35 2PZ -0.00354 -0.00117 -0.00257 -0.03939 -0.00995 36 3S 0.00280 -0.27498 -0.27887 -0.02950 -0.16653 37 3PX -0.11578 -0.18498 0.07419 -0.01755 -0.33643 38 3PY 0.07207 0.00066 -0.12326 0.00385 0.00823 39 3PZ -0.00338 -0.00155 -0.00241 -0.09097 -0.02528 40 4XX -0.00249 0.00212 0.00978 0.00027 0.01225 41 4YY 0.00056 0.00754 -0.00307 0.00044 -0.00943 42 4ZZ 0.00085 -0.00198 -0.00149 -0.00010 0.00014 43 4XY -0.02191 0.00297 0.01349 -0.00001 -0.00681 44 4XZ -0.00031 -0.00011 -0.00030 0.00054 0.00039 45 4YZ 0.00019 -0.00011 -0.00001 -0.00105 -0.00033 46 4 C 1S 0.01130 0.00890 0.01626 0.00029 0.06767 47 2S 0.01246 -0.01370 -0.01592 -0.00032 -0.11396 48 2PX -0.16361 0.06049 -0.08884 0.00219 -0.10278 49 2PY -0.14117 -0.03829 -0.00150 -0.00332 -0.16040 50 2PZ 0.00511 -0.00032 0.00009 0.03233 0.00669 51 3S -0.54302 -0.12496 -0.19934 -0.01561 -1.07154 52 3PX -0.43395 0.25983 -0.14614 0.02037 -0.21942 53 3PY -0.34541 -0.03246 -0.26465 -0.00569 -0.46682 54 3PZ 0.00660 0.00374 0.00069 -0.06569 0.01155 55 4XX -0.00309 0.01286 0.00311 0.00063 0.00463 56 4YY -0.00075 -0.00591 0.00641 -0.00072 0.00659 57 4ZZ 0.00397 -0.00206 -0.00108 0.00000 -0.00113 58 4XY 0.01465 0.00791 -0.00913 0.00064 0.00525 59 4XZ 0.00013 0.00008 0.00001 -0.00538 -0.00027 60 4YZ 0.00004 0.00024 0.00002 -0.00147 0.00080 61 5 C 1S 0.02129 0.02243 -0.00361 0.00055 -0.00069 62 2S 0.00089 -0.02751 0.01424 -0.00234 -0.03517 63 2PX -0.02449 0.06605 0.03501 0.00249 0.06358 64 2PY -0.08163 -0.09494 0.04400 -0.00574 -0.04945 65 2PZ -0.00373 -0.00219 0.00119 0.07603 -0.00128 66 3S -0.44841 -0.30291 -0.01957 0.00738 0.36739 67 3PX 0.10990 0.17279 0.22436 0.01209 0.05323 68 3PY -0.14709 -0.29521 0.18857 -0.02413 -0.33904 69 3PZ -0.00665 -0.00871 0.00168 0.28091 -0.00025 70 4XX 0.00767 -0.01844 0.00924 -0.00100 -0.01952 71 4YY 0.00753 0.02460 -0.00767 0.00083 0.01369 72 4ZZ -0.00386 -0.00070 -0.00067 0.00005 0.00058 73 4XY -0.02427 -0.00007 -0.00288 -0.00040 0.00878 74 4XZ 0.00005 0.00024 -0.00015 -0.00228 0.00085 75 4YZ -0.00012 0.00037 -0.00010 -0.01365 -0.00017 76 6 C 1S 0.00936 0.03674 -0.03025 0.00216 -0.04979 77 2S -0.01068 -0.04232 0.04039 -0.00401 0.08282 78 2PX -0.03223 0.24676 -0.12716 0.00797 -0.12618 79 2PY -0.06227 -0.08328 0.00570 -0.00257 0.00673 80 2PZ 0.00041 -0.00080 -0.00088 -0.00614 -0.00130 81 3S -0.03427 -0.83048 0.49308 -0.03989 0.58168 82 3PX -0.06339 0.65147 -0.30608 0.01236 -0.68875 83 3PY -0.00507 -0.14741 0.30995 -0.00917 -0.20593 84 3PZ 0.00435 0.00018 0.00345 0.00030 -0.00229 85 4XX 0.00569 0.01606 -0.00677 0.00076 0.00946 86 4YY 0.00484 -0.01544 -0.00244 -0.00077 -0.02372 87 4ZZ -0.00240 0.00247 0.00089 -0.00002 0.00226 88 4XY 0.00223 -0.01015 -0.00318 -0.00025 0.00631 89 4XZ -0.00026 -0.00018 -0.00015 0.00342 0.00001 90 4YZ 0.00005 -0.00041 0.00037 0.01309 -0.00045 91 7 H 1S -0.00229 0.02023 -0.00556 0.00078 0.00498 92 2S -0.54427 -0.37950 0.08989 -0.02345 -0.13265 93 8 H 1S 0.05131 0.03016 -0.01124 0.00188 0.07289 94 2S 0.97168 -0.04006 0.34875 0.00155 1.26169 95 9 H 1S 0.01099 0.09373 -0.02734 0.00454 -0.00319 96 2S -0.04163 1.36610 -0.70182 0.04939 -0.92667 97 10 C 1S 0.01359 -0.04659 0.02902 -0.00164 0.00376 98 2S -0.02808 0.06281 -0.03056 0.00205 -0.01832 99 2PX 0.01265 0.19720 0.14480 0.00223 0.01135 100 2PY -0.06116 -0.12480 -0.16107 0.00147 0.00906 101 2PZ -0.00166 -0.00756 0.00592 0.26962 -0.01281 102 3S -0.13300 0.70700 -0.50012 0.02807 0.09472 103 3PX 0.06609 0.56944 0.49307 0.00280 0.14598 104 3PY -0.14991 -0.26027 -0.65802 0.01818 0.08548 105 3PZ -0.00409 -0.02652 0.02155 0.89435 -0.03755 106 4XX 0.00170 -0.00171 0.00262 -0.00049 0.00274 107 4YY -0.00028 -0.01057 -0.00764 -0.00010 -0.00261 108 4ZZ -0.00037 0.00358 0.01063 0.00031 0.00113 109 4XY 0.00251 -0.00422 0.00918 -0.00020 -0.00024 110 4XZ -0.00020 -0.00034 -0.00053 0.00536 -0.00036 111 4YZ 0.00000 0.00038 0.00009 -0.00831 0.00035 112 11 H 1S -0.01119 -0.03681 -0.07287 0.00095 -0.01557 113 2S -0.15490 -0.98870 -0.85735 -0.01671 -0.02202 114 12 H 1S 0.00436 0.01259 0.04149 -0.04497 0.01552 115 2S 0.14584 0.26142 0.65029 -0.95893 0.13544 116 13 H 1S 0.00301 0.00867 0.04019 0.04389 0.01058 117 2S 0.12762 0.17591 0.65699 0.96481 0.04736 118 14 C 1S -0.01620 -0.01532 -0.00923 -0.00091 -0.03669 119 2S 0.02526 0.00241 0.01111 0.00018 0.04361 120 2PX -0.07685 0.02799 0.07367 -0.00172 -0.05340 121 2PY -0.16978 0.02650 0.25603 -0.00142 -0.06130 122 2PZ -0.00361 -0.00020 -0.00281 0.05918 0.02001 123 3S 0.22002 0.38937 0.13161 0.02437 0.61263 124 3PX -0.22674 -0.02251 0.25046 -0.01416 -0.23045 125 3PY -0.48662 0.16773 0.86130 0.00139 0.05019 126 3PZ -0.01128 -0.00042 -0.00790 0.20579 0.06576 127 4XX -0.00078 -0.00178 -0.00309 -0.00023 -0.01020 128 4YY -0.00573 0.00200 0.01135 0.00023 0.00609 129 4ZZ 0.00429 -0.00497 -0.00987 -0.00016 -0.00265 130 4XY 0.00580 0.00054 -0.00253 0.00011 -0.00008 131 4XZ 0.00031 0.00013 0.00036 0.00155 0.00033 132 4YZ -0.00003 0.00008 0.00035 -0.00329 -0.00058 133 15 H 1S -0.03993 0.01128 0.07364 0.00049 0.02931 134 2S -0.74623 0.07301 1.07362 -0.00387 -0.21843 135 16 H 1S 0.01471 -0.01152 -0.04018 0.00689 -0.01618 136 2S 0.29902 -0.19944 -0.66446 0.20949 -0.02979 137 17 H 1S 0.01653 -0.01078 -0.03691 -0.00738 -0.02088 138 2S 0.31252 -0.19405 -0.62173 -0.21282 -0.17137 139 18 C 1S -0.06267 -0.06162 0.01260 -0.00219 -0.02272 140 2S 0.08161 0.08343 -0.01752 0.00306 0.03788 141 2PX -0.23164 0.13585 -0.13406 0.00443 0.20508 142 2PY -0.08414 -0.02279 -0.01394 -0.00201 0.02247 143 2PZ 0.00025 0.00744 -0.00371 -0.32835 -0.00648 144 3S 0.97272 0.92975 -0.18350 0.03419 0.34206 145 3PX -0.73411 0.30829 -0.39797 0.00746 0.90352 146 3PY -0.30172 -0.17111 -0.01738 -0.01436 0.07402 147 3PZ 0.00287 0.02698 -0.01115 -1.05948 -0.01772 148 4XX 0.00110 0.00076 0.00131 -0.00037 -0.00746 149 4YY -0.00527 -0.01278 0.00369 -0.00055 -0.01302 150 4ZZ -0.00894 0.00040 -0.00263 0.00052 0.01575 151 4XY 0.00963 0.00090 0.00013 0.00012 -0.01524 152 4XZ -0.00042 0.00028 -0.00022 -0.01050 0.00056 153 4YZ 0.00018 0.00015 -0.00012 -0.00379 0.00035 154 19 H 1S 0.05539 -0.01423 0.01554 -0.00063 -0.11587 155 2S 0.65688 -0.65087 0.51998 -0.03533 -1.18494 156 20 H 1S -0.03515 0.00004 -0.00650 -0.05535 0.06636 157 2S -0.86393 -0.03918 -0.22845 -1.14797 0.48915 158 21 H 1S -0.03270 -0.00294 -0.00520 0.05591 0.06596 159 2S -0.83759 -0.10649 -0.18946 1.16504 0.49914 46 47 48 49 50 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.19363 0.19712 0.22528 0.25456 0.25745 1 1 C 1S -0.00296 -0.00133 -0.00189 0.06491 0.10415 2 2S 0.00690 0.02192 0.00124 -0.05272 -0.14692 3 2PX 0.00314 -0.10162 0.00004 0.13141 0.10527 4 2PY 0.00368 -0.04653 0.00104 0.03550 0.18702 5 2PZ 0.07663 0.00182 -0.24018 -0.00071 -0.00085 6 3S 0.03120 -0.26603 0.04830 -1.85302 -2.13358 7 3PX -0.01605 -0.30594 -0.00736 0.31910 1.00785 8 3PY -0.00535 -0.38866 0.00154 0.29424 0.95939 9 3PZ 0.17426 0.00561 -0.56409 -0.00206 -0.00197 10 4XX -0.00070 0.01491 -0.00022 -0.01602 0.01403 11 4YY 0.00012 -0.01274 -0.00036 0.01553 -0.00636 12 4ZZ 0.00007 0.00010 0.00003 0.00300 0.00003 13 4XY 0.00038 -0.01442 0.00036 -0.00571 -0.00573 14 4XZ 0.00537 0.00030 -0.00132 -0.00005 -0.00009 15 4YZ 0.00267 0.00014 0.00384 -0.00012 0.00000 16 2 C 1S 0.00247 -0.08083 0.00033 0.02275 -0.05220 17 2S -0.00453 0.13621 -0.00114 -0.05316 0.11701 18 2PX 0.00211 0.04415 0.00173 -0.06665 -0.04383 19 2PY 0.00555 -0.16287 -0.00029 -0.04121 0.05430 20 2PZ 0.02149 -0.00025 0.14847 0.00042 0.00111 21 3S -0.01967 1.32122 0.00352 -0.07439 0.28221 22 3PX 0.00373 0.09061 0.01625 -0.86870 -0.15543 23 3PY 0.03324 -0.32398 0.00549 0.03898 -0.54601 24 3PZ 0.09656 0.00146 0.44747 0.00157 0.00234 25 4XX 0.00126 -0.00237 0.00019 0.00382 -0.02244 26 4YY -0.00050 -0.01095 -0.00017 0.00234 0.00936 27 4ZZ -0.00008 0.00144 -0.00002 -0.00199 0.00426 28 4XY -0.00037 0.00261 -0.00044 0.01384 -0.00704 29 4XZ -0.00648 -0.00027 0.00754 0.00000 0.00006 30 4YZ -0.00629 -0.00016 -0.01873 -0.00008 -0.00009 31 3 C 1S -0.00069 -0.00050 0.00031 -0.12911 0.03637 32 2S 0.00148 0.02019 0.00035 0.16724 -0.07634 33 2PX 0.00392 0.11274 0.00120 0.21960 -0.03574 34 2PY -0.00346 0.00849 0.00107 -0.02777 0.09345 35 2PZ -0.16448 -0.00315 -0.19956 -0.00056 -0.00158 36 3S 0.00401 -0.27338 -0.01425 2.81589 -0.40328 37 3PX 0.02323 0.46121 0.00786 1.35008 -0.59053 38 3PY -0.00452 -0.18353 0.00758 -0.29934 0.13847 39 3PZ -0.40279 -0.00915 -0.51667 -0.00137 -0.00332 40 4XX -0.00076 -0.00299 -0.00018 0.00438 0.01123 41 4YY 0.00066 0.00530 0.00030 -0.01369 -0.00579 42 4ZZ -0.00002 0.00011 0.00001 -0.00083 -0.00153 43 4XY -0.00008 0.02116 -0.00011 0.00185 0.01713 44 4XZ 0.00781 0.00032 -0.00070 0.00005 -0.00004 45 4YZ -0.00335 0.00005 -0.00065 0.00000 0.00000 46 4 C 1S -0.00468 0.03545 -0.00056 0.04663 0.01808 47 2S 0.00800 -0.07026 0.00156 -0.09388 -0.03831 48 2PX 0.00583 -0.00954 -0.00063 -0.01753 0.07251 49 2PY 0.00985 -0.06857 -0.00031 0.08448 0.02443 50 2PZ 0.13516 0.00221 0.20177 0.00099 0.00190 51 3S 0.07654 -0.24239 0.00481 -0.41159 -0.31137 52 3PX 0.00898 -0.02796 -0.00704 -0.70982 0.46155 53 3PY 0.02659 -0.61093 -0.00150 0.29210 -0.15067 54 3PZ 0.16086 0.00478 0.45529 0.00095 0.00275 55 4XX -0.00056 0.02128 -0.00004 -0.00326 0.00321 56 4YY -0.00016 -0.01127 0.00015 0.01430 -0.00476 57 4ZZ 0.00010 -0.00211 0.00000 -0.00323 -0.00012 58 4XY -0.00028 -0.01220 -0.00025 -0.01440 -0.00743 59 4XZ -0.00532 0.00004 0.01371 0.00002 0.00008 60 4YZ 0.01128 0.00022 0.01324 0.00001 0.00009 61 5 C 1S 0.00025 -0.06183 0.00088 0.02408 -0.08071 62 2S 0.00082 0.12072 0.00041 -0.00338 0.06358 63 2PX -0.00457 0.01865 0.00063 0.10030 -0.03407 64 2PY 0.00618 -0.07977 0.00127 -0.02102 0.18260 65 2PZ 0.00028 -0.00113 -0.26331 -0.00066 -0.00170 66 3S -0.02131 0.83144 -0.03310 -0.89612 2.41501 67 3PX -0.00736 -0.07836 0.00808 0.04489 -0.31929 68 3PY 0.02707 0.25612 0.00843 -0.05015 0.62875 69 3PZ 0.04411 -0.00173 -0.58345 -0.00065 -0.00376 70 4XX 0.00138 -0.01217 0.00044 -0.00735 -0.00423 71 4YY -0.00115 -0.00130 -0.00012 0.00606 0.00877 72 4ZZ -0.00002 0.00117 0.00001 0.00174 -0.00490 73 4XY -0.00052 -0.00389 0.00005 0.02107 -0.00012 74 4XZ 0.01299 0.00017 0.00103 -0.00001 0.00002 75 4YZ -0.00259 -0.00002 -0.00304 -0.00012 0.00010 76 6 C 1S 0.00155 0.03747 0.00041 -0.04836 0.00013 77 2S -0.00264 -0.07209 -0.00096 0.09474 0.01012 78 2PX 0.00271 0.04530 0.00083 0.07350 -0.03651 79 2PY -0.00011 -0.05623 0.00302 -0.03576 -0.07841 80 2PZ -0.07997 0.00026 0.28330 0.00079 0.00151 81 3S -0.01139 -0.27691 -0.00144 0.72528 -0.27987 82 3PX 0.02837 0.33817 0.01098 0.07425 -0.53499 83 3PY 0.01449 -0.52535 0.02771 -0.20192 -0.78499 84 3PZ -0.09133 -0.00140 0.47406 0.00106 0.00254 85 4XX -0.00076 0.00406 -0.00026 0.00860 0.00206 86 4YY 0.00135 0.00661 0.00033 -0.01197 -0.00613 87 4ZZ -0.00009 -0.00220 -0.00002 0.00182 0.00122 88 4XY -0.00059 0.02221 -0.00047 -0.00442 0.00661 89 4XZ 0.00112 0.00005 -0.01776 -0.00002 -0.00014 90 4YZ -0.00647 -0.00016 0.00291 0.00011 -0.00004 91 7 H 1S 0.00040 -0.08307 0.00059 0.00268 0.00490 92 2S 0.04433 -1.25258 0.00190 0.26738 -0.52741 93 8 H 1S -0.00456 -0.00364 -0.00125 -0.00010 -0.02175 94 2S -0.07777 0.59407 -0.00065 0.41524 -0.12418 95 9 H 1S -0.00082 -0.00188 0.00025 0.01357 -0.01216 96 2S 0.02692 0.62034 0.00471 -0.14535 -0.20065 97 10 C 1S -0.00026 0.03355 0.00045 -0.04042 -0.05942 98 2S 0.00121 -0.04720 0.00097 0.00643 0.00311 99 2PX 0.00351 -0.10859 -0.00261 0.00492 0.16111 100 2PY -0.00606 0.05516 0.00174 0.05726 0.02267 101 2PZ -0.22550 -0.00850 0.19097 0.00339 0.00267 102 3S -0.00564 -0.57041 -0.01659 0.91794 1.51560 103 3PX 0.00742 -0.61389 -0.01290 0.51650 1.17156 104 3PY -0.02693 0.24145 -0.00412 0.56373 0.91553 105 3PZ -0.66940 -0.02517 0.72288 0.00934 0.00925 106 4XX 0.00022 -0.00352 -0.00012 0.00753 -0.01741 107 4YY -0.00027 0.02309 -0.00003 -0.02009 0.00123 108 4ZZ -0.00006 -0.01306 0.00032 0.00367 0.00381 109 4XY 0.00012 -0.00128 0.00039 -0.01409 -0.02801 110 4XZ -0.00215 0.00041 -0.00726 -0.00010 0.00001 111 4YZ 0.00588 -0.00036 -0.01410 0.00007 -0.00014 112 11 H 1S -0.00194 0.09566 -0.00010 -0.01255 0.07085 113 2S -0.01838 0.86448 -0.00492 -0.02700 -0.20741 114 12 H 1S 0.03089 -0.05765 -0.01283 0.04090 0.02602 115 2S 0.75075 -0.25131 -0.69496 -0.06234 0.20238 116 13 H 1S -0.02957 -0.05680 0.01284 0.03968 0.02664 117 2S -0.74942 -0.28012 0.70316 -0.04008 0.21066 118 14 C 1S 0.00145 0.03378 0.00006 0.07085 -0.01508 119 2S -0.00156 -0.04756 -0.00051 -0.00711 0.00070 120 2PX 0.00240 0.06673 0.00038 0.14175 -0.08854 121 2PY 0.00007 0.10566 -0.00026 -0.01276 -0.06200 122 2PZ 0.35954 0.00905 0.14512 0.00216 0.00123 123 3S -0.02679 -0.57401 0.00033 -1.74236 0.42039 124 3PX 0.01068 0.41023 -0.00064 1.60605 -0.54821 125 3PY -0.01789 0.52447 -0.00501 -0.36476 0.00043 126 3PZ 1.13688 0.02818 0.60643 0.00664 0.00356 127 4XX 0.00068 0.00231 0.00009 0.03101 -0.01679 128 4YY -0.00053 0.01729 -0.00004 -0.01025 0.01284 129 4ZZ 0.00007 -0.01305 -0.00009 -0.00575 0.00115 130 4XY 0.00040 -0.01253 0.00019 -0.02033 -0.00907 131 4XZ 0.00430 0.00015 0.01086 0.00005 0.00010 132 4YZ -0.01188 0.00014 -0.00718 0.00000 0.00002 133 15 H 1S -0.00358 0.09543 -0.00078 -0.03979 0.05216 134 2S 0.00370 0.87618 0.00192 0.08342 -0.10705 135 16 H 1S 0.04907 -0.05650 0.01215 -0.05055 -0.00408 136 2S 1.23390 -0.24552 0.56382 -0.09922 0.18645 137 17 H 1S -0.04516 -0.05726 -0.01159 -0.05015 -0.00351 138 2S -1.22828 -0.29163 -0.56761 -0.11104 0.17467 139 18 C 1S 0.00218 0.00119 -0.00007 -0.01790 0.05679 140 2S -0.00324 0.01778 -0.00090 0.00279 -0.00774 141 2PX -0.01464 -0.01569 0.00248 -0.07808 -0.11128 142 2PY -0.00148 0.03733 0.00113 -0.02016 0.02657 143 2PZ -0.11601 0.00015 0.20579 -0.00104 0.00429 144 3S -0.03457 -0.22172 0.00566 0.39179 -1.30666 145 3PX -0.05744 -0.10002 0.00291 -0.04796 -0.44792 146 3PY -0.00026 0.29341 -0.00161 -0.27894 0.98984 147 3PZ -0.32988 0.00176 0.76010 -0.00223 0.01177 148 4XX 0.00026 -0.00402 0.00026 0.00824 -0.00751 149 4YY 0.00096 0.00252 0.00002 -0.01507 0.02167 150 4ZZ -0.00079 0.00054 -0.00037 0.00260 -0.00195 151 4XY 0.00084 -0.00191 0.00024 -0.01544 -0.01341 152 4XZ -0.00269 0.00000 0.00057 0.00011 0.00003 153 4YZ 0.00151 0.00009 0.01772 0.00012 0.00009 154 19 H 1S 0.00650 -0.00645 0.00062 -0.03860 -0.03754 155 2S 0.07229 -0.03918 0.00646 0.08449 0.36716 156 20 H 1S -0.02616 -0.00508 0.01027 0.03272 -0.02460 157 2S -0.40841 -0.08706 0.73614 -0.13240 -0.08239 158 21 H 1S 0.01877 -0.00458 -0.01140 0.03159 -0.02487 159 2S 0.35889 -0.08877 -0.74662 -0.12195 -0.10081 51 52 53 54 55 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.26336 0.33468 0.34218 0.38132 0.38792 1 1 C 1S -0.05915 -0.03187 0.04474 0.01365 -0.02043 2 2S 0.16167 -0.01443 -0.03476 -0.01410 0.06595 3 2PX -0.03779 -0.04855 -0.25123 0.17286 0.15844 4 2PY -0.04500 0.22725 -0.10200 -0.24966 0.09059 5 2PZ -0.00118 0.00201 -0.00131 0.00032 -0.00003 6 3S -0.04989 1.62772 -1.44796 0.08090 -0.17432 7 3PX -0.78058 -0.84548 -0.82456 0.97429 1.10958 8 3PY -1.04085 1.38812 -0.97838 -1.73312 0.70288 9 3PZ -0.00331 0.00312 -0.00270 -0.00044 0.00120 10 4XX -0.01190 -0.00526 0.00409 -0.02626 -0.02951 11 4YY -0.01035 0.00028 0.00666 0.04461 0.01174 12 4ZZ 0.00840 -0.00159 -0.00121 -0.00561 0.00574 13 4XY 0.00073 0.02780 -0.01727 0.01259 -0.02710 14 4XZ -0.00016 0.00016 -0.00009 0.00011 0.00015 15 4YZ -0.00015 0.00002 -0.00015 -0.00007 0.00002 16 2 C 1S 0.05040 -0.03060 -0.00976 0.05093 0.07323 17 2S -0.11775 -0.00324 -0.00197 -0.03197 -0.07396 18 2PX -0.00943 0.08761 -0.15772 0.14185 -0.02470 19 2PY 0.05734 -0.06664 -0.06372 -0.08359 -0.24295 20 2PZ 0.00005 -0.00132 0.00156 -0.00253 0.00080 21 3S -0.08906 1.36935 0.44337 -1.72261 -2.12752 22 3PX -0.25230 0.15432 -0.80059 0.84736 -0.49155 23 3PY 1.03756 -0.45854 -0.31998 -0.51915 -1.48308 24 3PZ -0.00013 -0.00167 0.00183 0.00157 -0.00030 25 4XX 0.01574 -0.02048 -0.02784 0.02470 0.02681 26 4YY 0.00260 0.01783 0.02679 -0.01123 -0.00508 27 4ZZ -0.00612 0.00008 0.00011 -0.00447 -0.00811 28 4XY 0.00450 -0.02221 0.03468 0.01632 0.01292 29 4XZ 0.00015 -0.00012 0.00006 -0.00018 -0.00013 30 4YZ 0.00004 0.00011 -0.00012 -0.00016 0.00003 31 3 C 1S -0.04731 -0.01379 -0.06041 -0.00827 -0.01209 32 2S 0.15512 0.00490 0.03628 0.06099 0.02725 33 2PX 0.01195 -0.01009 -0.28125 -0.16636 -0.13310 34 2PY -0.00660 0.25961 0.11507 -0.00231 -0.23977 35 2PZ 0.00118 0.00063 -0.00113 -0.00002 0.00052 36 3S -0.42343 0.44495 2.08462 -0.72561 0.61293 37 3PX 0.96911 -0.09136 -1.14040 -1.35378 -0.69440 38 3PY -0.50961 1.07682 1.26308 -0.00887 -1.81409 39 3PZ 0.00324 0.00102 -0.00263 -0.00026 0.00032 40 4XX -0.01195 0.00698 0.01715 -0.04011 -0.00297 41 4YY -0.01063 -0.01261 -0.03161 0.02098 0.01284 42 4ZZ 0.00920 0.00103 0.00159 0.00595 -0.00220 43 4XY -0.00061 0.00642 -0.00980 0.01618 -0.04377 44 4XZ -0.00017 0.00007 0.00010 0.00009 0.00016 45 4YZ -0.00004 -0.00002 -0.00009 0.00024 -0.00003 46 4 C 1S 0.04220 0.03866 0.03256 0.02971 -0.08780 47 2S -0.11916 -0.01950 -0.05441 -0.01355 0.10777 48 2PX 0.01456 -0.13591 -0.01106 0.13335 -0.16903 49 2PY -0.04379 0.06198 0.19292 -0.03011 -0.11806 50 2PZ -0.00116 -0.00083 0.00138 0.00129 -0.00239 51 3S 0.32520 -1.47926 -0.64516 -1.06877 2.58899 52 3PX -0.54787 -0.61478 -0.75022 1.02039 -0.93458 53 3PY -1.12212 0.26533 1.99747 -0.38662 -0.72088 54 3PZ -0.00174 -0.00180 0.00034 -0.00113 0.00217 55 4XX 0.00833 -0.02277 -0.02565 0.00112 -0.02737 56 4YY 0.01005 0.02459 0.03048 0.00743 0.00996 57 4ZZ -0.00654 -0.00080 -0.00215 -0.00272 0.00878 58 4XY -0.01281 -0.02416 0.01459 -0.01967 0.03144 59 4XZ -0.00007 -0.00020 -0.00002 0.00010 0.00006 60 4YZ -0.00010 -0.00002 0.00011 -0.00017 0.00005 61 5 C 1S -0.09616 0.04251 0.01140 0.02029 0.04435 62 2S 0.19352 0.00814 0.00059 -0.03169 -0.08699 63 2PX -0.04499 0.08060 -0.16600 0.24373 -0.24192 64 2PY 0.18297 0.23447 0.01012 0.16283 0.18043 65 2PZ 0.00123 0.00185 -0.00081 -0.00036 0.00048 66 3S 1.00801 -2.01361 -0.59645 0.11479 -0.68556 67 3PX -0.35813 1.17290 -1.05118 1.59626 -1.33403 68 3PY 1.92520 1.11275 -0.09019 1.29404 1.22085 69 3PZ 0.00306 0.00250 0.00008 -0.00027 0.00094 70 4XX -0.01420 0.02803 -0.00129 -0.01637 0.01279 71 4YY -0.00708 -0.01999 0.00109 0.03920 0.00509 72 4ZZ 0.00683 0.00135 0.00073 -0.00717 -0.00669 73 4XY -0.00125 0.01867 0.02413 0.01955 -0.02646 74 4XZ -0.00008 0.00015 0.00004 -0.00016 -0.00008 75 4YZ -0.00010 -0.00010 -0.00017 -0.00006 -0.00008 76 6 C 1S 0.03599 -0.00460 -0.01837 -0.10880 0.00160 77 2S -0.11162 0.00954 0.04450 0.14013 0.00839 78 2PX -0.00026 0.09254 0.13605 0.18632 0.01413 79 2PY -0.02251 0.20219 -0.06753 -0.06217 -0.06062 80 2PZ 0.00008 -0.00459 0.00165 0.00044 0.00131 81 3S 0.53663 0.05968 0.16549 3.27528 -0.23436 82 3PX 1.11998 0.92971 0.73107 1.16058 0.14542 83 3PY -0.47228 2.46846 -1.21020 -0.28127 -0.06457 84 3PZ -0.00016 -0.00148 0.00062 -0.00080 -0.00131 85 4XX -0.00061 -0.01966 -0.01354 0.02022 -0.01874 86 4YY 0.01955 0.01909 0.01056 -0.03419 0.01768 87 4ZZ -0.00661 0.00035 0.00176 0.00940 0.00031 88 4XY 0.00692 -0.02822 0.02352 -0.02010 -0.01030 89 4XZ 0.00003 0.00009 -0.00005 0.00008 0.00014 90 4YZ 0.00016 -0.00004 0.00013 0.00015 0.00004 91 7 H 1S 0.05342 0.06745 0.02405 -0.07231 -0.05751 92 2S 1.11717 -0.76745 -0.19594 -0.29897 -0.74010 93 8 H 1S 0.04130 -0.04803 0.04879 -0.06112 0.06406 94 2S 1.03731 0.61421 -0.58618 -0.21283 0.43450 95 9 H 1S 0.03792 -0.01213 -0.06095 0.06575 -0.03843 96 2S 0.97056 0.21128 0.84276 0.23195 0.18835 97 10 C 1S 0.01014 -0.00046 0.01289 0.00588 -0.01112 98 2S 0.00880 0.06084 -0.02567 0.04024 -0.08658 99 2PX -0.05497 0.02957 -0.02754 -0.02621 -0.13487 100 2PY -0.16707 0.20891 -0.14933 0.16308 -0.00511 101 2PZ 0.00509 -0.00643 0.00561 -0.00186 -0.00069 102 3S -0.48239 -0.37263 -0.31501 -0.46644 0.90681 103 3PX -0.54367 0.30158 -0.45328 -0.75084 0.44485 104 3PY -0.72212 -0.10398 -0.48083 0.32070 0.75874 105 3PZ 0.00930 -0.00779 0.00489 -0.00105 0.00069 106 4XX 0.00611 -0.01151 0.00878 0.03872 0.01302 107 4YY 0.00084 -0.00579 0.00980 -0.04010 -0.02384 108 4ZZ -0.00497 0.01781 -0.01678 0.00427 0.00176 109 4XY 0.01550 0.00090 0.00556 0.00369 -0.01083 110 4XZ 0.00004 -0.00019 0.00019 0.00001 -0.00019 111 4YZ 0.00011 0.00011 0.00001 0.00000 -0.00003 112 11 H 1S -0.04910 -0.00792 -0.01588 -0.09182 0.01065 113 2S -0.50561 0.27681 -0.37868 0.69617 0.27486 114 12 H 1S -0.02122 0.03110 -0.04573 0.03022 0.05500 115 2S -0.14490 0.19909 -0.12235 -0.28402 -0.08432 116 13 H 1S -0.02057 0.03202 -0.04608 0.02828 0.05231 117 2S -0.12568 0.16999 -0.10383 -0.26738 -0.07586 118 14 C 1S -0.00092 -0.00405 -0.01319 -0.01350 -0.00006 119 2S 0.00876 0.00831 0.04934 -0.10893 0.02754 120 2PX 0.11871 -0.04181 -0.14980 0.14464 -0.06130 121 2PY -0.12963 -0.00185 0.15710 -0.04126 0.17848 122 2PZ -0.00383 0.00072 0.00433 -0.00051 0.00156 123 3S -0.19460 0.07856 0.18433 1.10696 -0.13556 124 3PX 0.61073 -0.25776 -0.72075 -0.88305 0.15176 125 3PY -0.30533 -0.22888 0.00131 0.35729 0.79251 126 3PZ -0.00812 -0.00036 0.00441 -0.00086 0.00037 127 4XX 0.01172 -0.01239 -0.01904 -0.01177 0.01533 128 4YY -0.00682 0.00976 -0.00465 0.00636 -0.02099 129 4ZZ -0.00497 0.00205 0.02261 -0.00475 0.00706 130 4XY -0.00362 -0.01535 -0.00432 0.01083 0.03792 131 4XZ 0.00003 -0.00006 -0.00010 -0.00005 -0.00011 132 4YZ -0.00002 0.00012 -0.00005 0.00001 0.00011 133 15 H 1S -0.03867 0.04647 0.02582 0.05478 -0.06430 134 2S -0.55303 -0.09118 0.39055 0.03520 0.82614 135 16 H 1S -0.01790 -0.01077 0.04866 0.03360 0.04041 136 2S -0.13813 0.14416 0.22440 -0.02666 -0.26471 137 17 H 1S -0.01734 -0.00986 0.04937 0.03250 0.03929 138 2S -0.12172 0.13894 0.20672 -0.02227 -0.25571 139 18 C 1S 0.04256 0.00477 0.00076 0.00831 0.01167 140 2S 0.00805 -0.07018 -0.02656 0.05983 0.05222 141 2PX -0.00685 0.07268 -0.07432 -0.06874 0.12147 142 2PY 0.19522 0.24313 0.05214 -0.14548 0.00484 143 2PZ -0.00215 -0.00656 -0.00140 0.00141 -0.00270 144 3S -1.31443 0.28495 0.12330 -0.68061 -0.79410 145 3PX -0.36875 -0.34321 0.14721 -0.82012 0.16898 146 3PY 1.53923 0.28569 0.11472 0.28025 0.91918 147 3PZ -0.00331 -0.00743 -0.00104 0.00116 0.00023 148 4XX -0.01162 0.01285 0.00502 0.01360 -0.01049 149 4YY 0.02798 0.00926 -0.00563 -0.01195 0.02499 150 4ZZ -0.00760 -0.02206 -0.00112 0.00298 -0.00874 151 4XY -0.01524 -0.00790 -0.01690 -0.03482 0.01909 152 4XZ -0.00002 -0.00016 0.00021 -0.00008 -0.00006 153 4YZ 0.00003 0.00004 0.00022 0.00003 0.00008 154 19 H 1S -0.06418 -0.01149 -0.04885 -0.08264 0.00691 155 2S -0.34728 -0.40306 -0.16416 0.64238 -0.50423 156 20 H 1S -0.04280 -0.03914 0.01805 0.01302 -0.06508 157 2S -0.18464 -0.24752 -0.05282 -0.25631 0.10749 158 21 H 1S -0.04222 -0.04026 0.01666 0.01228 -0.06380 159 2S -0.17629 -0.21962 -0.04862 -0.24505 0.10293 56 57 58 59 60 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.41214 0.49232 0.51398 0.54691 0.55673 1 1 C 1S -0.02608 0.06266 0.00047 0.00127 0.04471 2 2S 0.05999 -0.11881 -0.00343 0.00663 0.21542 3 2PX 0.22327 -0.13066 -0.00177 0.00279 0.08384 4 2PY -0.07551 -0.11112 -0.00068 -0.00033 0.02117 5 2PZ 0.00008 -0.00031 -0.27443 0.14937 0.01473 6 3S 0.74927 -1.61729 -0.00549 -0.06968 -2.28239 7 3PX 2.27389 -1.45692 -0.00473 -0.03920 -0.88543 8 3PY -1.64340 -1.41798 -0.00782 -0.03172 -1.63725 9 3PZ -0.00017 -0.00029 -0.09507 0.06148 -0.00879 10 4XX 0.03476 0.02159 -0.00039 0.00103 0.03548 11 4YY -0.03111 0.01725 -0.00013 0.00030 0.00252 12 4ZZ 0.00278 -0.02367 -0.00016 -0.00012 -0.00604 13 4XY 0.02065 0.05556 -0.00088 -0.00043 -0.03188 14 4XZ 0.00000 0.00003 -0.01886 0.01873 -0.00032 15 4YZ 0.00013 0.00003 -0.01271 0.00401 0.00100 16 2 C 1S 0.00880 -0.06432 -0.00015 -0.00161 -0.03425 17 2S -0.01966 0.03387 0.00064 0.00737 0.31847 18 2PX -0.00036 -0.00462 -0.00264 -0.00027 -0.14128 19 2PY -0.05200 -0.01336 0.00056 0.00692 0.16442 20 2PZ -0.00479 0.00011 -0.51192 0.33623 -0.01106 21 3S -0.13137 2.24432 0.00340 0.05045 0.97965 22 3PX 3.31018 -0.49988 -0.00231 -0.01838 -0.25236 23 3PY 0.64656 1.84083 0.00467 0.04115 1.31525 24 3PZ 0.00307 -0.00045 0.59664 -0.42112 0.01542 25 4XX 0.01239 -0.03873 -0.00022 0.00156 0.04610 26 4YY -0.00894 0.02953 0.00020 -0.00095 0.00232 27 4ZZ -0.00162 0.00056 0.00008 0.00030 0.00464 28 4XY -0.03116 -0.02345 0.00078 -0.00005 0.01310 29 4XZ 0.00003 0.00001 0.00752 -0.00993 -0.00042 30 4YZ -0.00012 0.00000 -0.02698 0.03105 -0.00131 31 3 C 1S 0.00680 0.06399 -0.00009 0.00186 0.02852 32 2S -0.02937 -0.11920 0.00190 0.00167 0.22891 33 2PX 0.10655 0.16995 -0.00120 0.00023 -0.06879 34 2PY 0.23198 -0.03294 -0.00208 0.00057 0.00868 35 2PZ 0.00088 0.00025 -0.27847 0.04688 -0.01511 36 3S -0.29382 -1.62797 -0.00230 -0.06745 -2.24109 37 3PX 0.87193 1.99040 0.00020 0.05234 1.41966 38 3PY 2.69159 -0.55753 0.00317 -0.03319 -0.88603 39 3PZ -0.00264 0.00013 -0.12248 0.02121 -0.00008 40 4XX -0.03029 0.06330 0.00057 -0.00111 -0.00887 41 4YY 0.02161 -0.02235 -0.00016 0.00174 0.02442 42 4ZZ 0.00057 -0.02420 0.00003 -0.00033 0.00359 43 4XY -0.03273 -0.02874 -0.00007 0.00073 0.01593 44 4XZ 0.00018 0.00001 0.02530 -0.00688 0.00114 45 4YZ -0.00002 0.00000 -0.00589 -0.02200 -0.00007 46 4 C 1S -0.00054 -0.06251 -0.00004 -0.00235 -0.06246 47 2S 0.00300 0.03297 0.00022 0.00453 0.26856 48 2PX 0.02872 0.02104 -0.00018 -0.00294 -0.30869 49 2PY -0.11949 0.00913 0.00152 -0.00682 -0.01231 50 2PZ -0.00130 0.00011 -0.36619 -0.41205 0.00440 51 3S -0.03124 2.21936 -0.00197 0.09006 2.19147 52 3PX -2.31169 -1.31277 0.00517 -0.03650 -0.85185 53 3PY 1.81362 -1.33620 0.00039 -0.03345 -1.38242 54 3PZ 0.00102 0.00095 0.42945 0.45797 -0.00194 55 4XX -0.01229 -0.00466 0.00009 0.00014 0.00180 56 4YY 0.01106 -0.00192 -0.00011 -0.00016 0.02573 57 4ZZ 0.00162 -0.00002 -0.00008 0.00038 0.00998 58 4XY -0.00977 0.04283 0.00035 -0.00216 -0.05263 59 4XZ 0.00001 -0.00003 0.01369 0.02636 -0.00021 60 4YZ 0.00000 -0.00003 0.01534 0.01407 0.00085 61 5 C 1S 0.00837 0.06133 -0.00005 0.00199 0.08674 62 2S -0.03472 -0.11869 0.00199 0.00443 0.12083 63 2PX -0.14558 -0.05338 -0.00090 -0.00023 0.02426 64 2PY 0.02287 0.15941 -0.00125 -0.00133 -0.06243 65 2PZ -0.00023 0.00038 -0.24960 -0.39913 0.01566 66 3S -0.28310 -1.60325 -0.00280 -0.07086 -2.27188 67 3PX -2.54957 -0.49805 0.00511 -0.02576 -0.33158 68 3PY -0.42850 1.92858 0.00090 0.05373 2.25100 69 3PZ 0.00224 0.00023 -0.04912 0.04741 -0.00499 70 4XX -0.01464 -0.02196 0.00010 0.00146 0.08429 71 4YY 0.00786 0.05857 0.00031 0.00022 0.00048 72 4ZZ -0.00009 -0.02322 0.00004 -0.00045 -0.03221 73 4XY 0.03700 -0.02640 -0.00044 0.00118 0.02947 74 4XZ 0.00005 0.00002 -0.00401 -0.00888 -0.00049 75 4YZ -0.00015 0.00002 0.01610 0.02696 -0.00150 76 6 C 1S 0.00377 -0.06092 -0.00019 -0.00177 -0.07532 77 2S -0.01101 0.03192 0.00002 0.00708 0.22986 78 2PX 0.02036 -0.02571 -0.00035 0.00681 0.27159 79 2PY 0.18677 0.01601 -0.00416 0.00378 0.14143 80 2PZ 0.00273 -0.00003 -0.28344 -0.13786 0.02148 81 3S -0.01450 2.18976 0.00918 0.05317 2.78557 82 3PX -0.78361 1.78013 0.00546 0.03820 1.53505 83 3PY -2.37991 -0.47539 0.00143 -0.01888 -0.67533 84 3PZ -0.00233 -0.00050 0.33533 0.13377 -0.02275 85 4XX 0.00360 0.02816 -0.00002 -0.00060 -0.04438 86 4YY -0.00233 -0.03293 -0.00001 0.00100 0.06037 87 4ZZ -0.00061 -0.00048 0.00004 0.00031 0.01174 88 4XY -0.01132 -0.01992 0.00073 0.00052 0.02497 89 4XZ 0.00013 -0.00001 -0.01620 -0.01461 0.00188 90 4YZ -0.00008 0.00000 0.00439 -0.01120 -0.00034 91 7 H 1S 0.01689 0.08991 -0.00031 -0.00505 -0.05681 92 2S -0.18826 0.65686 0.00443 0.02465 0.80825 93 8 H 1S -0.00383 0.08303 0.00007 -0.01048 -0.22509 94 2S 0.37200 0.63577 -0.00469 0.02133 0.78288 95 9 H 1S 0.02756 0.07767 -0.00116 -0.00616 -0.31724 96 2S -0.12327 0.62020 0.00276 0.02005 0.72543 97 10 C 1S -0.00200 -0.00410 0.00002 -0.00015 -0.00525 98 2S 0.03354 0.19023 -0.00057 0.00135 0.04638 99 2PX 0.19792 0.30568 -0.00142 0.00092 0.19462 100 2PY -0.05173 0.27267 -0.00433 0.00012 -0.25187 101 2PZ -0.00378 0.00120 -0.26628 0.31090 0.01041 102 3S -0.01570 -1.06014 -0.00280 -0.01437 -0.57030 103 3PX -0.51205 -0.80173 -0.00001 -0.00670 -0.61490 104 3PY 0.65971 -0.80054 0.00302 -0.00614 0.31687 105 3PZ 0.00073 -0.00205 0.58576 -0.61220 -0.02251 106 4XX -0.01868 0.00688 -0.00088 0.00083 -0.00180 107 4YY 0.03876 0.00936 -0.00111 0.00149 0.03156 108 4ZZ -0.01394 0.00258 0.00181 -0.00231 -0.03096 109 4XY -0.01160 0.01319 0.00086 -0.00148 -0.03042 110 4XZ 0.00118 0.00014 0.03404 -0.03753 0.00034 111 4YZ -0.00124 0.00006 -0.01623 0.01913 -0.00088 112 11 H 1S 0.15183 -0.06879 -0.00355 0.00531 0.17053 113 2S 0.46631 -0.04390 -0.00389 -0.00068 0.05994 114 12 H 1S -0.08140 -0.05854 -0.15474 0.14909 -0.07401 115 2S -0.08951 -0.03143 -0.11334 0.08477 -0.07223 116 13 H 1S -0.07447 -0.05707 0.15984 -0.15526 -0.08151 117 2S -0.08579 -0.03308 0.11566 -0.08894 -0.07734 118 14 C 1S 0.00116 -0.00415 -0.00002 -0.00016 -0.00285 119 2S -0.02401 0.19500 0.00042 0.00038 0.01794 120 2PX 0.12122 -0.40900 -0.00213 0.00207 0.03827 121 2PY 0.19784 0.09434 0.00049 -0.00914 -0.23176 122 2PZ -0.00216 -0.00059 -0.28163 0.19559 -0.02656 123 3S 0.05217 -1.08299 0.00027 -0.01910 -0.45108 124 3PX -0.18013 1.12333 0.00198 0.00752 0.25088 125 3PY -0.77647 -0.29220 -0.00129 0.01468 0.41665 126 3PZ 0.00171 0.00090 0.63233 -0.31187 0.05302 127 4XX 0.01338 0.01894 0.00017 -0.00048 -0.00699 128 4YY -0.03633 -0.00324 0.00107 0.00015 0.02572 129 4ZZ 0.01834 0.00361 -0.00114 0.00001 -0.02059 130 4XY 0.02489 -0.00564 0.00019 0.00047 0.00611 131 4XZ -0.00039 0.00008 -0.02392 0.00833 -0.00170 132 4YZ -0.00092 -0.00001 -0.03237 0.02196 -0.00234 133 15 H 1S -0.15589 -0.08008 0.00239 0.00116 0.09077 134 2S -0.34055 -0.03065 0.00127 0.00132 0.03659 135 16 H 1S 0.08908 -0.05508 0.16853 -0.06433 -0.02849 136 2S 0.08552 -0.04017 0.12630 -0.01758 -0.06811 137 17 H 1S 0.08450 -0.05435 -0.17194 0.06442 -0.05377 138 2S 0.08317 -0.04071 -0.12740 0.01421 -0.08194 139 18 C 1S 0.00184 -0.00413 -0.00003 -0.00021 -0.01075 140 2S -0.01459 0.18384 0.00034 0.00111 0.08836 141 2PX -0.19863 0.11443 0.00108 -0.00471 0.15018 142 2PY 0.00898 -0.38062 -0.00197 -0.00185 -0.02277 143 2PZ -0.00118 -0.00075 -0.19487 -0.44389 0.00665 144 3S -0.01498 -1.03268 0.00025 -0.01860 -0.85531 145 3PX 0.73426 -0.29092 -0.00312 0.00907 -0.36010 146 3PY 0.30236 1.05783 0.00055 0.01086 0.29213 147 3PZ -0.00095 0.00116 0.44728 0.93632 -0.02139 148 4XX -0.00604 -0.00216 0.00108 0.00243 0.02113 149 4YY -0.01566 0.01646 0.00028 -0.00063 -0.02430 150 4ZZ 0.01843 0.00355 -0.00129 -0.00206 -0.00559 151 4XY -0.03729 -0.00807 0.00060 0.00025 0.01352 152 4XZ 0.00122 -0.00002 0.02845 0.06586 -0.00232 153 4YZ 0.00042 0.00009 -0.00165 -0.00477 0.00041 154 19 H 1S -0.15968 -0.07628 0.00328 0.00157 0.03988 155 2S -0.37832 -0.02492 0.00300 0.00011 0.03769 156 20 H 1S 0.08564 -0.05133 0.12052 0.25873 -0.01106 157 2S 0.09268 -0.03747 0.09801 0.16653 -0.04842 158 21 H 1S 0.08119 -0.05040 -0.12464 -0.25985 0.00707 159 2S 0.08822 -0.03820 -0.09998 -0.16926 -0.03494 61 62 63 64 65 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.56207 0.56293 0.56719 0.58392 0.58944 1 1 C 1S -0.09267 0.00828 -0.00372 -0.00740 0.03922 2 2S -0.05417 0.11507 -0.01775 -0.10070 -0.46435 3 2PX -0.10873 0.06324 -0.01118 0.05669 -0.17362 4 2PY -0.10039 0.00780 -0.00127 -0.07397 -0.19988 5 2PZ -0.00442 0.01926 0.40740 -0.01309 0.00211 6 3S 0.35241 -0.75654 0.14902 0.14821 -1.43121 7 3PX 0.63432 -0.15522 0.07665 0.76850 -1.37135 8 3PY 1.01357 -0.59122 0.10969 -0.47150 -0.94495 9 3PZ 0.00180 -0.00894 -0.20155 0.01190 -0.00530 10 4XX -0.08648 -0.01540 -0.00208 -0.01347 -0.05591 11 4YY -0.10203 0.02832 -0.00245 0.00154 -0.06139 12 4ZZ 0.06887 0.00031 0.00125 0.00538 0.01858 13 4XY -0.00818 -0.00498 0.00285 0.04575 -0.03882 14 4XZ -0.00001 -0.00002 0.00346 0.00018 -0.00020 15 4YZ -0.00031 0.00151 0.02958 -0.00035 -0.00031 16 2 C 1S 0.01359 -0.01615 0.00275 0.04111 -0.07503 17 2S -0.11707 0.26670 -0.03582 -0.11073 -0.35258 18 2PX 0.41192 0.25743 0.00185 0.08298 -0.03960 19 2PY 0.04837 0.17183 -0.01833 -0.14307 0.08780 20 2PZ 0.00140 -0.00505 -0.04892 -0.00190 0.00032 21 3S -0.28391 0.20963 -0.07385 -1.35137 2.90876 22 3PX -0.22076 -0.32076 0.02586 0.01331 -0.29261 23 3PY -0.40777 0.54072 -0.10417 -0.32048 1.53786 24 3PZ -0.00140 0.00761 0.09580 -0.00061 0.00169 25 4XX -0.00768 0.02715 -0.00503 -0.02189 -0.03746 26 4YY -0.01085 0.02394 -0.00156 0.03672 -0.09121 27 4ZZ 0.00097 -0.00537 0.00016 -0.01181 0.04296 28 4XY -0.00825 -0.00396 -0.00081 -0.01462 0.01424 29 4XZ 0.00020 -0.00071 -0.01540 0.00022 0.00018 30 4YZ 0.00012 -0.00089 -0.01258 0.00018 -0.00005 31 3 C 1S 0.02982 0.08799 -0.00587 -0.01636 0.04787 32 2S -0.00015 0.14189 -0.02267 -0.19634 -0.35802 33 2PX -0.04286 -0.17609 0.01531 0.05809 0.17683 34 2PY 0.04502 0.01478 -0.00306 -0.24522 0.08080 35 2PZ 0.00477 -0.01954 -0.36685 0.00731 0.00312 36 3S 0.23245 -0.81737 0.15092 0.21150 -1.50705 37 3PX 0.10730 1.22326 -0.13938 -0.47429 1.76045 38 3PY -0.16570 -0.73806 0.06921 -0.63480 -0.14516 39 3PZ -0.00187 0.00360 0.07822 -0.00161 -0.00372 40 4XX 0.05531 0.08826 -0.00381 -0.01482 -0.04534 41 4YY 0.01838 0.09186 -0.00704 -0.05235 -0.01765 42 4ZZ -0.02655 -0.06150 0.00328 0.02033 0.00395 43 4XY 0.01211 -0.01096 0.00055 0.00088 -0.00005 44 4XZ -0.00023 0.00127 0.02408 -0.00014 -0.00024 45 4YZ 0.00017 -0.00085 -0.01760 0.00045 0.00020 46 4 C 1S -0.00735 -0.02475 0.00304 -0.04635 -0.02893 47 2S 0.07867 0.09265 -0.02587 -0.45863 -0.16980 48 2PX -0.02176 0.29639 -0.00796 -0.14034 0.11238 49 2PY 0.00520 -0.40189 0.02801 0.17789 -0.13211 50 2PZ 0.00130 -0.00607 -0.13949 -0.00614 0.00936 51 3S -0.00916 0.98762 -0.11106 1.73822 1.34604 52 3PX 0.08259 -0.43517 0.06276 0.11043 -0.98766 53 3PY -0.12020 -0.33461 0.07617 -0.23904 -0.92397 54 3PZ -0.00107 0.00879 0.19024 0.00519 -0.00814 55 4XX -0.00014 0.00806 -0.00248 -0.08813 -0.01261 56 4YY 0.01452 0.00396 -0.00211 -0.05709 -0.02791 57 4ZZ -0.00494 0.00336 -0.00015 0.03283 0.01857 58 4XY 0.01054 -0.02713 0.00334 -0.01528 -0.00878 59 4XZ -0.00012 0.00025 0.00760 0.00006 -0.00010 60 4YZ -0.00032 0.00146 0.02938 -0.00049 -0.00020 61 5 C 1S 0.04268 -0.04695 -0.00036 0.01112 0.02371 62 2S -0.02978 0.01936 -0.01854 -0.49551 -0.25546 63 2PX 0.02164 -0.01689 -0.00221 -0.16002 0.07707 64 2PY -0.05852 0.09179 0.00305 0.24658 0.15655 65 2PZ 0.00038 0.00961 0.12865 -0.00321 0.00135 66 3S 0.29324 -0.67624 0.15143 0.52021 -1.64552 67 3PX 0.13582 -0.01601 -0.00952 -0.77241 0.19513 68 3PY 0.32389 -0.05711 -0.10023 -0.20047 1.57582 69 3PZ -0.00090 -0.00468 -0.08062 0.00536 -0.00320 70 4XX 0.02693 -0.04675 -0.00079 -0.01233 -0.05184 71 4YY 0.06819 -0.08865 0.00342 -0.08592 -0.03398 72 4ZZ -0.03752 0.04849 -0.00160 0.00858 0.02213 73 4XY 0.02161 0.03489 -0.00288 0.00729 0.00741 74 4XZ 0.00012 -0.00050 -0.01106 -0.00017 0.00032 75 4YZ 0.00010 -0.00093 -0.01272 -0.00002 0.00019 76 6 C 1S 0.01489 -0.00796 0.00389 -0.01061 -0.06710 77 2S -0.07844 0.00740 -0.01678 -0.27300 -0.34865 78 2PX 0.10753 0.00022 -0.01128 -0.02804 0.02832 79 2PY 0.54164 -0.18785 0.01181 0.05834 -0.04807 80 2PZ -0.00285 0.01994 0.34534 0.00053 -0.00405 81 3S -0.45686 0.55738 -0.16147 0.31457 2.62882 82 3PX -0.30547 0.31024 -0.09649 -0.21309 1.49922 83 3PY -0.01928 -0.16012 0.02279 -0.76076 0.03705 84 3PZ 0.00337 -0.02099 -0.35551 -0.00403 0.00657 85 4XX -0.00536 -0.01969 0.00191 -0.04318 -0.07194 86 4YY -0.00585 0.01787 -0.00399 -0.03210 -0.04679 87 4ZZ 0.00117 0.00663 -0.00070 0.01565 0.03936 88 4XY -0.01003 0.01093 -0.00307 -0.02786 0.02609 89 4XZ -0.00032 0.00182 0.03107 -0.00009 -0.00038 90 4YZ 0.00023 -0.00078 -0.01756 0.00041 0.00013 91 7 H 1S 0.04455 -0.02304 0.00429 0.18377 -0.34996 92 2S -0.17804 0.34802 -0.06536 -0.11822 0.64485 93 8 H 1S -0.04051 -0.11607 0.00931 -0.28612 -0.09874 94 2S -0.03071 0.22911 -0.05191 -0.19702 0.66704 95 9 H 1S 0.06456 -0.01704 0.01492 -0.07364 -0.30522 96 2S -0.10191 0.20186 -0.04612 -0.05434 0.53541 97 10 C 1S 0.02016 -0.00147 0.00052 -0.00263 0.00327 98 2S -0.24159 0.00970 -0.00475 0.04390 -0.04581 99 2PX -0.46192 -0.03386 -0.00804 0.21065 -0.27924 100 2PY -0.37453 0.02340 0.00749 -0.03680 -0.19560 101 2PZ -0.00830 0.01532 0.29738 -0.00768 -0.00202 102 3S 0.71057 -0.14642 0.04692 0.08279 -0.61373 103 3PX 0.75794 -0.06647 0.03124 -0.62023 0.08708 104 3PY 0.57054 -0.02479 -0.00557 0.25342 -0.14998 105 3PZ 0.01377 -0.03472 -0.70091 0.01489 0.00274 106 4XX -0.00758 0.01897 0.00107 0.01970 -0.00486 107 4YY 0.01103 -0.02986 0.00154 0.01715 -0.00136 108 4ZZ -0.00943 0.00931 -0.00220 -0.02478 0.00222 109 4XY 0.01828 0.00212 0.00011 -0.00704 -0.00702 110 4XZ 0.00048 -0.00275 -0.04920 0.00228 -0.00011 111 4YZ -0.00042 0.00141 0.01941 -0.00180 0.00026 112 11 H 1S 0.06991 -0.08607 0.00179 0.06227 -0.00287 113 2S -0.03845 0.08118 -0.00332 0.16438 -0.11116 114 12 H 1S 0.01036 0.05602 0.22194 -0.09901 -0.00934 115 2S 0.06987 -0.05398 0.15739 -0.16481 0.02199 116 13 H 1S 0.01458 0.03166 -0.22640 -0.08677 -0.01011 117 2S 0.07350 -0.06486 -0.15057 -0.14891 0.02208 118 14 C 1S -0.00755 -0.01910 0.00118 0.00393 -0.00326 119 2S 0.10124 0.22682 -0.01287 -0.02069 0.01533 120 2PX -0.29223 -0.54098 0.02452 0.01279 0.16715 121 2PY -0.05755 0.02871 0.00297 -0.33504 0.14380 122 2PZ 0.00437 -0.02692 -0.43919 0.01367 -0.00333 123 3S -0.19013 -0.72907 0.06180 0.11407 -0.64665 124 3PX 0.41037 0.91411 -0.05478 0.16606 0.22325 125 3PY 0.12416 0.04044 -0.00551 0.92577 -0.56219 126 3PZ -0.00990 0.05593 0.97772 -0.02715 0.00602 127 4XX -0.01139 -0.00992 0.00088 0.00518 -0.00479 128 4YY 0.02936 0.01140 0.00152 0.05508 -0.02320 129 4ZZ -0.01208 0.00405 -0.00233 -0.04866 0.02345 130 4XY -0.01339 0.02157 -0.00163 -0.01176 0.01289 131 4XZ 0.00064 -0.00206 -0.04164 0.00137 -0.00024 132 4YZ 0.00123 -0.00294 -0.05615 0.00335 -0.00125 133 15 H 1S 0.08177 -0.04442 0.00805 0.24085 -0.15365 134 2S -0.00995 0.07992 -0.00184 0.24293 -0.21752 135 16 H 1S -0.06868 -0.00228 0.27334 -0.15433 0.03624 136 2S -0.01011 -0.08519 0.19406 -0.13795 0.01348 137 17 H 1S -0.06017 -0.03108 -0.27906 -0.13730 0.03263 138 2S -0.00691 -0.10372 -0.18193 -0.12246 0.01062 139 18 C 1S -0.01020 0.01393 -0.00027 0.00695 -0.00035 140 2S 0.11736 -0.19424 0.00541 -0.09428 0.00816 141 2PX -0.04555 -0.27430 -0.00145 -0.28938 0.09612 142 2PY -0.35201 0.47674 -0.02370 0.22334 0.19562 143 2PZ -0.00070 0.00480 0.00543 0.00407 -0.00162 144 3S -0.26741 0.26995 0.02067 -0.06053 -0.49633 145 3PX 0.05319 0.40428 0.01485 0.65686 -0.53261 146 3PY 0.50239 -0.65718 0.02662 -0.10924 0.11763 147 3PZ 0.00086 -0.01272 -0.08527 -0.00620 0.00652 148 4XX 0.00020 -0.01192 -0.00139 -0.02435 0.02693 149 4YY -0.02400 -0.00948 0.00129 -0.00083 -0.00069 150 4ZZ 0.02531 0.00818 0.00085 0.01609 -0.02011 151 4XY -0.03111 -0.02265 0.00061 0.00740 0.00095 152 4XZ 0.00102 -0.00004 -0.00717 0.00086 -0.00064 153 4YZ 0.00029 0.00045 0.00511 0.00016 -0.00036 154 19 H 1S -0.17408 -0.04027 -0.00281 -0.03127 0.04840 155 2S 0.06133 0.03059 -0.00953 -0.18942 0.09046 156 20 H 1S 0.05916 0.07798 -0.05256 0.03561 -0.07186 157 2S -0.05252 0.03249 -0.03688 0.14243 -0.13728 158 21 H 1S 0.05608 0.08355 0.04757 0.03449 -0.07433 159 2S -0.05197 0.04054 0.04275 0.13752 -0.13296 66 67 68 69 70 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.60344 0.60530 0.63142 0.65604 0.68677 1 1 C 1S -0.00080 0.02432 -0.00649 -0.00065 -0.00103 2 2S -0.00580 0.08868 0.00604 0.00925 0.01528 3 2PX 0.00651 -0.17322 0.12463 0.01479 -0.01739 4 2PY -0.01264 0.31483 -0.12156 -0.00890 0.02367 5 2PZ 0.23844 0.00022 -0.00449 0.14373 0.10517 6 3S 0.06846 -1.28997 -0.25578 0.00183 -0.02097 7 3PX 0.07111 -1.19480 1.62202 0.02474 0.03642 8 3PY 0.00105 -0.55137 -1.79360 -0.01448 -0.01319 9 3PZ -0.54911 -0.01423 0.01288 -0.33016 -0.07992 10 4XX -0.00115 0.01143 -0.07012 -0.00053 0.00056 11 4YY 0.00091 0.00415 0.04338 0.00145 -0.00004 12 4ZZ -0.00028 -0.00424 0.01154 0.00009 0.00083 13 4XY -0.00080 0.00399 -0.00162 0.00059 0.00173 14 4XZ -0.01153 -0.00116 0.00013 -0.00446 -0.01071 15 4YZ -0.00325 -0.00035 0.00090 -0.03050 0.03248 16 2 C 1S 0.00253 -0.05890 -0.01170 0.00182 0.00013 17 2S 0.00570 -0.08800 -0.01297 0.00743 -0.00328 18 2PX 0.00263 -0.00199 0.56781 0.01205 0.00732 19 2PY -0.00305 0.12650 0.17490 -0.00084 0.00160 20 2PZ 0.10056 0.00341 -0.01285 0.14064 -0.77710 21 3S -0.09197 2.06210 0.42675 -0.00089 -0.03642 22 3PX 0.04993 -0.60215 1.72011 0.04458 -0.04485 23 3PY -0.03395 0.93997 0.68161 0.00610 -0.03742 24 3PZ 0.23604 0.00857 0.00805 -0.04222 1.00472 25 4XX 0.00032 -0.01316 0.00277 0.00361 -0.00170 26 4YY 0.00288 -0.05593 -0.01605 0.00227 -0.00031 27 4ZZ -0.00121 0.02956 0.00590 -0.00202 0.00039 28 4XY 0.00014 0.01686 -0.00747 -0.00026 0.00019 29 4XZ 0.00970 0.00093 -0.00008 0.00641 0.00445 30 4YZ -0.02020 -0.00104 0.00032 -0.00011 -0.00972 31 3 C 1S -0.00113 0.02501 0.01419 -0.00005 0.00049 32 2S 0.00904 -0.20151 -0.00745 0.00049 -0.01900 33 2PX -0.00677 0.15348 0.06700 -0.00161 0.00217 34 2PY 0.00014 -0.06769 0.23797 -0.01061 -0.02498 35 2PZ 0.40414 0.01516 -0.00034 0.09420 0.13428 36 3S 0.04493 -1.03399 -0.21104 0.01175 0.07274 37 3PX -0.04309 1.13512 1.00289 0.00909 -0.03381 38 3PY 0.04161 -0.13060 2.38438 0.08452 0.01697 39 3PZ -0.72983 -0.02789 0.00621 -0.16551 -0.11730 40 4XX 0.00334 -0.06873 0.03468 0.00076 -0.00146 41 4YY -0.00043 0.00158 -0.01568 0.00004 0.00155 42 4ZZ -0.00048 0.01261 -0.00990 -0.00023 -0.00114 43 4XY -0.00056 0.02849 0.06042 0.00038 0.00058 44 4XZ 0.01381 0.00048 -0.00026 -0.01532 -0.01091 45 4YZ -0.00534 -0.00029 0.00032 0.01092 0.03660 46 4 C 1S 0.00257 -0.06638 0.00316 -0.00154 -0.00101 47 2S 0.00194 -0.11170 0.09786 -0.00872 -0.00796 48 2PX 0.00346 -0.13655 -0.36637 -0.00917 0.01090 49 2PY 0.00695 -0.06551 0.28330 0.00453 -0.01563 50 2PZ 0.16422 0.00755 -0.00744 0.65327 0.36753 51 3S -0.08968 2.18155 -0.09624 -0.02927 -0.07367 52 3PX 0.03558 -1.15828 -1.45672 -0.01612 0.04170 53 3PY 0.03759 -0.38401 1.12981 0.04251 0.00362 54 3PZ 0.14953 0.00575 0.00215 -0.75788 -0.59953 55 4XX 0.00183 -0.04476 0.01311 -0.00411 -0.00112 56 4YY 0.00080 -0.04245 0.01044 -0.00284 -0.00628 57 4ZZ -0.00139 0.03476 -0.00559 0.00194 0.00235 58 4XY 0.00146 -0.02903 0.00234 0.00118 0.00136 59 4XZ 0.01855 0.00018 -0.00038 -0.00239 -0.01423 60 4YZ 0.01352 0.00058 -0.00042 -0.01371 -0.02745 61 5 C 1S -0.00157 0.02884 0.00979 0.00010 -0.00069 62 2S 0.00170 0.05453 0.03656 -0.00636 0.00452 63 2PX 0.01016 -0.34152 -0.09220 -0.02085 -0.00356 64 2PY 0.00459 -0.17597 -0.03004 -0.00098 -0.00105 65 2PZ 0.16104 0.01462 -0.00704 -0.12723 -0.28716 66 3S 0.04766 -1.27608 -0.29503 0.02107 0.00991 67 3PX 0.01978 -1.11183 -2.27253 -0.00846 0.09755 68 3PY -0.05680 1.02475 -0.28711 -0.02331 0.00095 69 3PZ -0.47687 -0.02468 0.01701 0.04652 0.55410 70 4XX -0.00052 0.01449 0.03586 0.00074 -0.00055 71 4YY 0.00002 0.00223 -0.01713 -0.00077 0.00076 72 4ZZ 0.00055 -0.00663 -0.00609 -0.00021 0.00031 73 4XY -0.00089 -0.01161 -0.05418 -0.00089 0.00021 74 4XZ -0.00442 0.00032 -0.00027 0.03029 0.00904 75 4YZ 0.01132 0.00004 -0.00083 0.03577 -0.00959 76 6 C 1S -0.00093 0.03417 -0.01023 0.00043 0.00212 77 2S -0.01164 0.33964 -0.01448 0.00051 0.00544 78 2PX -0.00414 0.02070 -0.10303 -0.00302 -0.00623 79 2PY -0.01084 -0.01975 -0.39441 -0.00594 0.01440 80 2PZ 0.45224 0.01611 0.00802 -0.63966 0.24193 81 3S 0.00776 -0.44792 0.43315 -0.00741 0.04614 82 3PX -0.04144 0.85851 -0.25533 -0.02075 0.00134 83 3PY 0.00629 -0.37082 -1.71247 -0.03477 0.03171 84 3PZ -0.22408 -0.00728 -0.01729 0.89588 -0.44733 85 4XX -0.00186 0.06789 -0.01029 0.00084 0.00235 86 4YY -0.00300 0.07811 0.00141 -0.00011 0.00620 87 4ZZ 0.00089 -0.02956 0.00406 -0.00038 -0.00322 88 4XY 0.00068 0.00046 0.00001 0.00093 -0.00149 89 4XZ -0.01769 -0.00072 0.00114 -0.04428 0.01994 90 4YZ 0.00188 0.00037 -0.00031 0.00371 -0.01451 91 7 H 1S 0.01182 -0.25800 -0.04857 0.00962 -0.00100 92 2S -0.01659 0.44428 0.08774 -0.00623 -0.00952 93 8 H 1S 0.01019 -0.29045 0.06115 -0.00904 -0.00741 94 2S -0.02511 0.45776 0.23052 -0.00420 -0.00408 95 9 H 1S -0.00790 0.25343 -0.04794 0.00157 0.00947 96 2S -0.02861 0.68587 0.05345 -0.00678 -0.02222 97 10 C 1S 0.00018 -0.00607 0.00035 0.00005 0.00030 98 2S -0.00093 0.03558 -0.03793 0.00067 -0.00217 99 2PX 0.00703 -0.15124 -0.05052 -0.00436 0.02287 100 2PY -0.01214 0.23206 -0.04666 0.00518 -0.01763 101 2PZ -0.40391 -0.01737 0.00450 0.16208 0.14498 102 3S 0.01235 -0.40202 0.01264 0.00145 0.01588 103 3PX -0.01969 0.33141 -0.36224 0.00417 -0.04329 104 3PY 0.04128 -0.82438 0.49436 0.00119 0.04826 105 3PZ 0.93124 0.04459 -0.01733 -0.18074 -0.53705 106 4XX -0.00005 -0.01177 0.05717 0.00074 0.00391 107 4YY -0.00090 -0.04088 -0.07199 -0.00028 0.00142 108 4ZZ 0.00119 0.04305 0.01079 -0.00039 -0.00535 109 4XY 0.00077 0.01481 0.00571 -0.00025 -0.00246 110 4XZ 0.04593 0.00073 -0.00162 -0.01009 -0.05371 111 4YZ -0.02457 0.00099 0.00061 0.02070 0.00865 112 11 H 1S 0.00232 -0.23570 -0.17134 0.00004 0.00956 113 2S 0.01717 -0.32363 0.55386 0.00857 0.01990 114 12 H 1S -0.16024 0.08828 0.08396 0.02476 0.21932 115 2S -0.17600 0.07423 -0.25834 0.01540 0.07547 116 13 H 1S 0.16017 0.10292 0.06885 -0.02262 -0.22415 117 2S 0.16873 0.08300 -0.24704 -0.02085 -0.10022 118 14 C 1S -0.00015 0.00444 -0.00130 0.00006 -0.00006 119 2S 0.00150 -0.04072 0.04211 0.00217 0.00042 120 2PX -0.01252 0.27381 -0.02065 -0.00062 0.00662 121 2PY 0.00129 -0.06537 0.05588 0.00369 0.01843 122 2PZ -0.22189 -0.00866 0.01147 -0.37649 0.08334 123 3S 0.02197 -0.45399 -0.18658 0.00151 0.00489 124 3PX 0.00387 -0.13573 -0.04997 -0.00589 -0.01614 125 3PY -0.00531 0.01703 -0.78703 -0.02162 -0.03610 126 3PZ 0.59430 0.02433 -0.02939 0.80042 -0.40968 127 4XX 0.00024 -0.00947 -0.03197 -0.00047 -0.00048 128 4YY 0.00082 0.01032 0.03702 0.00321 -0.00246 129 4ZZ -0.00091 -0.00274 -0.00300 -0.00210 0.00311 130 4XY -0.00049 -0.00250 -0.06264 -0.00173 -0.00117 131 4XZ -0.01637 -0.00065 0.00124 -0.01606 0.04106 132 4YZ -0.01806 -0.00064 0.00175 -0.04977 0.02683 133 15 H 1S 0.00191 0.05452 0.13526 0.00992 -0.00572 134 2S -0.00440 -0.00470 -0.62395 -0.01448 -0.00737 135 16 H 1S 0.06802 0.00080 -0.07166 0.12024 -0.20713 136 2S 0.12019 0.04961 0.27850 0.17257 -0.05069 137 17 H 1S -0.07185 -0.00492 -0.05452 -0.12930 0.21170 138 2S -0.11981 0.03901 0.27846 -0.15807 0.06424 139 18 C 1S 0.00029 -0.00605 -0.00070 0.00008 0.00025 140 2S -0.00198 0.03765 0.05236 -0.00065 -0.00206 141 2PX 0.00736 -0.26197 0.10070 0.00980 0.01360 142 2PY 0.00168 -0.12672 -0.00921 0.00149 0.00249 143 2PZ -0.46197 -0.01486 0.00236 0.00761 -0.10719 144 3S 0.02412 -0.43118 -0.17112 0.00839 0.01304 145 3PX -0.01914 0.81371 0.32769 -0.00962 -0.04951 146 3PY -0.01997 0.59721 0.23456 -0.00373 -0.01991 147 3PZ 1.06000 0.03127 -0.01244 0.20539 0.17169 148 4XX 0.00305 -0.03423 -0.00984 0.00134 0.00290 149 4YY 0.00167 -0.01959 0.03550 0.00052 -0.00114 150 4ZZ -0.00426 0.04404 -0.01836 -0.00168 -0.00180 151 4XY 0.00207 -0.01506 0.06500 0.00046 -0.00248 152 4XZ 0.06255 0.00374 -0.00158 0.02141 0.03167 153 4YZ -0.00243 0.00083 0.00015 -0.02132 -0.00322 154 19 H 1S 0.01449 -0.22598 0.19283 0.00328 -0.00101 155 2S 0.01097 -0.40597 -0.48006 -0.00363 0.02989 156 20 H 1S 0.19571 0.09784 -0.09751 0.14049 0.11488 157 2S 0.19467 0.12736 0.21225 0.04723 -0.01900 158 21 H 1S -0.20849 0.08571 -0.08661 -0.14361 -0.11012 159 2S -0.20114 0.10688 0.20602 -0.04570 -0.01125 71 72 73 74 75 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.69688 0.71483 0.73276 0.74957 0.75293 1 1 C 1S -0.00180 -0.01564 -0.00492 0.00086 0.00283 2 2S 0.24367 0.17519 -0.07226 0.01204 0.09529 3 2PX 0.25058 -0.29385 0.01318 -0.00727 0.04752 4 2PY -0.26998 0.28949 0.42539 -0.00318 -0.04306 5 2PZ 0.00302 0.00794 -0.01701 0.60197 -0.05068 6 3S -0.29252 0.07841 -0.85354 -0.05215 -0.35769 7 3PX -1.01570 1.90917 -0.44153 -0.03392 -0.30481 8 3PY 0.70131 -1.07437 -1.07832 -0.00668 0.02321 9 3PZ -0.00189 -0.01552 0.02886 -1.13810 0.09750 10 4XX 0.00834 0.00130 -0.04186 -0.00005 -0.00986 11 4YY 0.01660 0.00771 -0.02763 0.00231 0.01952 12 4ZZ -0.00109 0.00854 0.02310 -0.00029 0.00054 13 4XY -0.01925 0.00906 0.06735 -0.00181 -0.00221 14 4XZ 0.00000 0.00178 -0.00008 0.02678 -0.00240 15 4YZ 0.00059 -0.00195 -0.00145 -0.00107 0.00024 16 2 C 1S 0.02964 -0.00601 0.00131 0.00007 0.00759 17 2S 0.35303 -0.20946 0.01130 -0.00375 -0.21840 18 2PX 0.05982 0.13253 0.34396 -0.01873 -0.13596 19 2PY 0.06452 -0.00259 0.08741 -0.00646 -0.12281 20 2PZ 0.00567 0.03693 0.02520 0.04782 -0.00167 21 3S 1.32202 -1.55255 0.62503 0.15897 1.61769 22 3PX 0.16294 0.40034 -1.01735 0.03300 0.33272 23 3PY 0.37355 -0.59502 0.04368 0.10157 0.94072 24 3PZ -0.01282 -0.04577 -0.03911 0.24622 -0.02096 25 4XX 0.12646 -0.08254 0.01876 0.00172 0.01053 26 4YY 0.06897 -0.03951 0.01201 0.00412 0.02627 27 4ZZ -0.05459 0.03179 -0.01025 -0.00212 -0.02616 28 4XY 0.01292 -0.00948 0.00615 0.00497 0.03601 29 4XZ -0.00049 -0.00127 0.00046 -0.01510 0.00167 30 4YZ 0.00008 0.00054 0.00028 0.00211 0.00012 31 3 C 1S 0.00995 0.00212 0.00900 0.00031 -0.00054 32 2S -0.05029 -0.36771 0.07069 -0.02573 -0.45908 33 2PX -0.05710 0.05541 0.11573 -0.04456 -0.53786 34 2PY -0.49915 -0.01214 -0.45568 -0.01637 -0.11019 35 2PZ -0.01540 -0.00566 0.00047 0.10150 -0.00016 36 3S 0.19560 1.17196 0.37746 -0.06245 -0.04389 37 3PX 0.66730 -0.73714 -0.11300 0.20429 2.05679 38 3PY 2.14497 0.04322 1.17403 0.05957 0.50927 39 3PZ 0.02382 0.00764 -0.00232 -0.18935 0.00039 40 4XX -0.01193 -0.00574 -0.01327 -0.00007 -0.00939 41 4YY 0.02751 -0.00629 0.06226 -0.00990 -0.11982 42 4ZZ -0.01195 -0.01256 -0.01762 0.00178 0.01701 43 4XY 0.00368 0.00129 0.03658 -0.00157 -0.02772 44 4XZ 0.00059 0.00081 0.00023 -0.00946 0.00051 45 4YZ -0.00093 -0.00142 -0.00138 -0.01063 0.00022 46 4 C 1S -0.03566 -0.00346 -0.00364 -0.00119 -0.01135 47 2S -0.27053 -0.14077 0.19945 -0.00294 -0.02856 48 2PX 0.09441 0.11182 -0.03079 -0.02106 -0.22409 49 2PY -0.16865 -0.06868 -0.22610 0.02187 0.26711 50 2PZ -0.02115 -0.01957 -0.00450 -0.10951 0.00279 51 3S -1.24827 -1.44008 -0.46487 0.04868 -0.19075 52 3PX -0.48489 0.77530 -0.21479 -0.01535 0.31147 53 3PY 0.59718 0.17795 0.53291 -0.08730 -0.77499 54 3PZ 0.02578 0.02455 0.01108 -0.11557 0.01891 55 4XX -0.07190 -0.04944 0.06749 -0.00072 -0.03528 56 4YY -0.12377 -0.04566 -0.06617 -0.00074 -0.00354 57 4ZZ 0.06013 0.02600 0.01109 0.00115 0.01932 58 4XY 0.03459 0.02261 0.00092 -0.00048 -0.00040 59 4XZ -0.00002 0.00158 0.00025 0.01579 -0.00120 60 4YZ 0.00102 0.00073 0.00100 -0.01194 0.00120 61 5 C 1S 0.00146 -0.01537 0.00497 0.00122 0.00675 62 2S -0.17439 0.20403 -0.00815 0.00459 0.30610 63 2PX -0.29708 -0.31723 0.37818 0.01904 0.01621 64 2PY -0.16555 -0.04686 0.16585 0.02444 0.39002 65 2PZ 0.01275 -0.00360 0.00731 -0.67230 0.04862 66 3S -0.37012 0.15327 -0.00158 -0.00631 -0.07327 67 3PX 1.16040 2.04461 -1.11335 -0.07183 0.12754 68 3PY 0.56542 -0.14470 -0.26913 -0.02606 -1.06068 69 3PZ -0.01853 0.00154 -0.01473 1.28010 -0.09416 70 4XX -0.04772 0.00756 0.02031 0.00536 0.09646 71 4YY 0.00961 0.01063 -0.00926 -0.00139 0.00211 72 4ZZ 0.01145 0.00607 -0.00488 -0.00127 -0.01653 73 4XY -0.02053 0.00474 -0.00389 0.00216 0.04183 74 4XZ -0.00102 -0.00167 0.00046 -0.02385 0.00206 75 4YZ -0.00099 0.00049 0.00025 0.00911 -0.00096 76 6 C 1S -0.00390 0.03761 -0.00663 -0.00131 -0.00468 77 2S -0.02489 0.18269 -0.15102 0.02106 0.29015 78 2PX -0.07440 -0.11833 -0.03712 0.02185 0.23407 79 2PY -0.11054 0.06597 0.29270 0.00338 0.11680 80 2PZ 0.01229 -0.00936 -0.00648 0.01517 0.00175 81 3S 0.37397 1.50023 0.34467 -0.06327 -0.74537 82 3PX 0.45227 -0.23991 0.29046 -0.00776 -0.52119 83 3PY 0.77628 -0.00713 -0.79525 -0.01927 -0.25975 84 3PZ -0.01222 0.01660 0.00649 -0.05837 -0.00313 85 4XX 0.02400 0.06890 -0.04910 -0.00231 -0.00304 86 4YY -0.01862 0.12810 0.02463 -0.00013 0.01379 87 4ZZ -0.00187 -0.06964 0.00414 0.00238 0.01059 88 4XY 0.04882 0.00870 -0.07688 -0.00327 -0.02739 89 4XZ 0.00104 -0.00081 -0.00090 -0.00057 0.00017 90 4YZ -0.00006 0.00079 0.00068 -0.01558 0.00087 91 7 H 1S 0.27790 -0.12936 0.03164 0.00561 0.03445 92 2S 0.01028 -0.17225 0.07652 0.02708 0.19750 93 8 H 1S -0.24551 -0.09202 0.06747 -0.00375 -0.07614 94 2S 0.22416 -0.19109 0.06001 0.04271 0.29131 95 9 H 1S -0.02709 0.20272 -0.08033 0.00213 0.05733 96 2S 0.04576 -0.56826 0.19245 0.02127 -0.08270 97 10 C 1S 0.00825 0.00773 -0.02026 0.00047 0.00081 98 2S 0.00100 -0.09150 0.02504 0.00354 -0.00157 99 2PX -0.17231 0.37581 0.26978 -0.01343 -0.12313 100 2PY -0.01187 -0.36745 -0.02228 -0.00012 0.06846 101 2PZ -0.00425 -0.01302 0.00191 -0.38877 0.03272 102 3S -0.22024 0.39129 -0.15204 -0.02369 -0.07197 103 3PX 0.59745 -1.06817 -0.94304 0.03535 0.33541 104 3PY -0.18275 1.40910 -0.10896 -0.01465 -0.25935 105 3PZ 0.01115 0.04047 -0.00094 1.09610 -0.09197 106 4XX -0.02299 0.06466 0.01925 -0.00250 -0.01711 107 4YY 0.00331 -0.02065 0.00207 -0.00013 0.00536 108 4ZZ 0.01945 -0.05214 -0.03619 0.00361 0.01087 109 4XY 0.01163 -0.02193 -0.03187 0.00253 0.00849 110 4XZ 0.00019 0.00502 0.00355 0.01939 -0.00181 111 4YZ 0.00006 -0.00344 -0.00094 -0.04245 0.00406 112 11 H 1S 0.03183 0.10152 -0.04186 -0.00215 -0.01442 113 2S -0.10275 0.79284 -0.03634 -0.01594 -0.14780 114 12 H 1S 0.06544 0.00399 -0.16855 -0.02755 0.01133 115 2S 0.19982 -0.40824 -0.24847 -0.35848 0.14646 116 13 H 1S 0.07269 0.02479 -0.15114 0.03537 0.00851 117 2S 0.19075 -0.36222 -0.24591 0.39613 0.07308 118 14 C 1S 0.00138 -0.00676 0.01451 -0.00297 -0.04021 119 2S 0.06239 0.01525 0.00321 0.00578 0.06016 120 2PX 0.14354 -0.09968 0.27896 -0.00297 -0.10903 121 2PY 0.29244 0.06623 0.35067 0.03887 0.40924 122 2PZ 0.01231 0.00122 -0.00743 -0.05275 0.00227 123 3S -0.24448 0.26737 -0.10975 -0.05892 -0.57182 124 3PX -0.38790 0.15043 -0.84483 0.06283 0.89474 125 3PY -1.18828 -0.05867 -1.07676 -0.13643 -1.40931 126 3PZ -0.02828 0.00893 0.02608 0.11221 -0.00046 127 4XX -0.01553 0.00035 -0.00619 -0.00491 -0.06222 128 4YY -0.00284 0.00567 -0.03944 -0.00166 -0.00950 129 4ZZ 0.02967 -0.00239 0.05658 0.00365 0.03142 130 4XY -0.04411 0.00287 -0.04380 -0.00199 -0.01365 131 4XZ -0.00027 -0.00216 -0.00238 0.00868 -0.00096 132 4YZ 0.00056 -0.00107 -0.00351 -0.00359 -0.00123 133 15 H 1S 0.01297 -0.02164 -0.02129 -0.02122 -0.23911 134 2S -0.51390 -0.08501 -0.28794 -0.07160 -0.79960 135 16 H 1S 0.00839 -0.03844 0.14883 -0.04645 -0.20296 136 2S 0.33401 -0.04760 0.38845 0.06959 0.05225 137 17 H 1S 0.01122 -0.05906 0.12977 0.01798 -0.20972 138 2S 0.33686 -0.04225 0.36774 -0.04895 0.04822 139 18 C 1S -0.01096 0.01074 0.00309 0.00098 0.02834 140 2S 0.01959 -0.09533 0.03279 0.00574 0.00163 141 2PX 0.30123 0.44985 -0.12122 -0.02645 -0.09082 142 2PY -0.08250 0.15471 0.00440 0.00616 0.17179 143 2PZ 0.00024 0.01174 -0.00187 0.42588 -0.03452 144 3S 0.10917 0.37637 -0.12109 -0.02443 0.17544 145 3PX -1.01033 -1.44196 0.52262 0.08568 0.39415 146 3PY 0.21405 -0.76183 0.08001 -0.00952 -0.81382 147 3PZ -0.00321 -0.02684 0.00554 -1.25430 0.09541 148 4XX 0.04528 0.05104 -0.01937 -0.00593 -0.01625 149 4YY -0.00940 -0.01496 0.00326 0.00177 0.03502 150 4ZZ -0.03314 -0.04332 0.02487 0.00616 0.01640 151 4XY -0.01641 -0.03337 -0.00840 -0.00030 -0.01261 152 4XZ -0.00239 -0.00409 0.00082 -0.04858 0.00370 153 4YZ 0.00047 -0.00087 0.00061 -0.02532 0.00247 154 19 H 1S -0.03214 0.09782 -0.03838 -0.00281 0.11897 155 2S 0.19669 0.78635 -0.16072 -0.02599 0.20341 156 20 H 1S -0.10537 0.03929 0.04281 -0.05986 0.17839 157 2S -0.30822 -0.35004 0.12937 -0.38040 0.23693 158 21 H 1S -0.09524 0.04977 0.04549 0.07855 0.17387 159 2S -0.29498 -0.31801 0.11649 0.44177 0.16469 76 77 78 79 80 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.75911 0.78090 0.79515 0.79673 0.85156 1 1 C 1S 0.00245 0.00034 0.00030 -0.01882 0.00275 2 2S 0.50914 0.01244 0.01002 -0.21938 0.11940 3 2PX -0.50187 -0.01644 -0.00820 0.42785 0.08729 4 2PY -0.09632 -0.00083 -0.01357 0.42946 0.04628 5 2PZ -0.02366 0.30525 -0.58166 -0.00772 0.00361 6 3S -0.52350 -0.02640 0.00228 -0.23996 -1.95304 7 3PX 1.65884 0.05526 0.02470 -1.36726 -2.08246 8 3PY 0.33537 -0.01292 0.06163 -1.49222 -1.38242 9 3PZ 0.04271 -0.55019 1.57222 0.02214 -0.00260 10 4XX 0.04601 0.00056 0.00161 -0.03908 -0.07051 11 4YY 0.07433 0.00245 0.00118 -0.04902 0.01184 12 4ZZ -0.01046 -0.00024 -0.00043 0.02012 0.02912 13 4XY -0.05861 -0.00121 -0.00116 0.00461 -0.01754 14 4XZ -0.00061 -0.00281 0.00819 0.00035 -0.00217 15 4YZ -0.00096 0.00091 0.00895 0.00026 -0.00108 16 2 C 1S -0.00710 -0.00060 -0.00015 0.01246 -0.03786 17 2S 0.20547 0.00352 0.00897 -0.28636 0.44419 18 2PX -0.15241 -0.00301 -0.00478 0.06456 0.25579 19 2PY 0.02802 0.00041 0.00333 -0.17338 -0.94051 20 2PZ 0.00431 0.07784 0.31337 0.00551 -0.00048 21 3S -0.70432 -0.01763 -0.02253 1.25380 1.75239 22 3PX 0.58806 0.01482 0.01156 -0.33720 -1.12349 23 3PY -0.15748 0.01388 -0.02534 1.03186 4.21628 24 3PZ -0.00516 -0.40309 -0.99801 -0.01883 0.00083 25 4XX -0.02348 -0.00140 0.00060 0.00324 0.10872 26 4YY 0.02359 0.00017 0.00054 -0.00808 -0.01714 27 4ZZ 0.01279 0.00098 -0.00001 -0.01277 0.04531 28 4XY 0.04171 0.00153 -0.00015 -0.00129 0.04623 29 4XZ 0.00089 -0.01846 -0.00010 -0.00018 0.00128 30 4YZ 0.00042 -0.00521 0.01569 0.00022 0.00029 31 3 C 1S 0.00031 0.00022 0.00028 -0.01786 0.00231 32 2S -0.14944 -0.00960 0.00423 -0.18922 0.12982 33 2PX -0.15557 -0.00604 0.00926 -0.53985 -0.11841 34 2PY -0.03672 -0.00170 0.00127 0.17328 -0.00816 35 2PZ 0.02139 -0.83049 -0.17337 -0.00766 -0.00213 36 3S 0.02765 0.00218 -0.00126 -0.27744 -2.01280 37 3PX 0.64404 0.04190 -0.02752 1.71164 2.69552 38 3PY 0.17259 -0.00164 0.00023 -0.65450 -0.16322 39 3PZ -0.04523 1.79090 0.69790 0.02242 0.00053 40 4XX 0.00778 -0.00011 0.00092 -0.03226 -0.06770 41 4YY -0.04732 -0.00220 0.00041 -0.04380 0.00340 42 4ZZ 0.00444 0.00014 -0.00025 0.01814 0.03148 43 4XY 0.01720 0.00031 -0.00020 0.00223 -0.02641 44 4XZ 0.00006 0.00891 -0.01078 0.00002 -0.00209 45 4YZ -0.00041 0.01425 0.00091 0.00016 -0.00026 46 4 C 1S 0.00545 0.00007 -0.00017 0.00903 0.00533 47 2S -0.27189 -0.00133 -0.00071 -0.27074 -0.00821 48 2PX 0.07160 -0.00444 -0.00086 0.17235 0.08368 49 2PY 0.06157 0.00149 -0.00129 0.16577 0.09281 50 2PZ -0.00509 0.31403 0.30883 0.00735 -0.00210 51 3S 1.16278 0.06115 -0.02035 1.38402 1.31243 52 3PX -0.61924 -0.02461 0.01250 -0.77486 -1.13855 53 3PY -0.34564 -0.00937 0.00372 -0.99453 -0.72452 54 3PZ 0.02842 -0.83937 -0.99150 -0.02148 0.00156 55 4XX 0.03273 0.00241 -0.00114 -0.00186 0.01242 56 4YY -0.03231 -0.00028 0.00006 0.00069 0.03196 57 4ZZ -0.01414 -0.00090 0.00025 -0.00965 -0.00946 58 4XY -0.00643 -0.00036 0.00032 -0.01371 0.01448 59 4XZ -0.00025 -0.00907 -0.00588 -0.00006 -0.00035 60 4YZ 0.00056 -0.00652 -0.01365 -0.00032 -0.00002 61 5 C 1S 0.00070 0.00039 0.00030 -0.01942 0.00704 62 2S -0.37546 -0.00203 -0.00231 -0.24863 0.12152 63 2PX 0.41926 0.01746 -0.00484 0.13212 -0.00541 64 2PY -0.20234 0.00582 0.00549 -0.61894 0.06491 65 2PZ 0.01930 0.09974 -0.57156 -0.00902 -0.00201 66 3S 0.31511 -0.00468 0.01274 -0.17588 -1.65911 67 3PX -1.36279 -0.08606 0.02676 -0.32630 -0.32063 68 3PY 0.83498 -0.00685 -0.01124 2.14610 0.67875 69 3PZ -0.04175 -0.11167 1.55429 0.02550 0.00430 70 4XX -0.07028 -0.00005 -0.00037 -0.04814 -0.01101 71 4YY -0.01750 -0.00023 0.00091 -0.04865 0.00860 72 4ZZ 0.00658 -0.00017 -0.00035 0.02108 0.00945 73 4XY -0.02582 -0.00048 0.00000 -0.00611 -0.00058 74 4XZ 0.00147 -0.01169 0.00246 -0.00015 0.00010 75 4YZ 0.00004 0.01111 -0.01202 0.00012 -0.00053 76 6 C 1S -0.00177 -0.00034 -0.00008 0.00526 0.01077 77 2S 0.08867 0.00686 0.00485 -0.25830 -0.06159 78 2PX -0.00076 0.00455 0.00513 -0.29722 -0.01891 79 2PY -0.23163 -0.00596 -0.00294 0.06994 0.00726 80 2PZ -0.01315 0.01250 0.48745 0.00799 0.00284 81 3S -0.23205 -0.02628 -0.03128 1.63294 1.23016 82 3PX -0.03226 -0.01139 -0.02192 1.42920 0.96642 83 3PY 0.37248 -0.01498 0.02918 -0.32758 -0.07312 84 3PZ 0.01858 0.16080 -1.46866 -0.02336 -0.00431 85 4XX -0.00694 -0.00090 0.00071 -0.01438 0.03595 86 4YY 0.00923 0.00034 -0.00088 0.02048 0.00285 87 4ZZ 0.00352 0.00060 0.00018 -0.00765 -0.01622 88 4XY -0.02069 -0.00192 0.00074 0.01560 -0.02583 89 4XZ -0.00027 -0.01379 0.02613 0.00034 -0.00002 90 4YZ 0.00051 0.00416 -0.00646 -0.00002 -0.00004 91 7 H 1S -0.01213 -0.00175 0.00256 -0.09971 -0.36044 92 2S -0.05290 0.01132 -0.01331 0.41604 2.70376 93 8 H 1S 0.00542 0.00470 0.00124 -0.13905 0.05331 94 2S 0.22169 0.00489 -0.00335 0.52317 0.44667 95 9 H 1S 0.01740 0.00136 0.00315 -0.18577 0.11451 96 2S -0.02452 0.00192 -0.01217 0.64327 0.16758 97 10 C 1S 0.03641 0.00084 0.00094 -0.03417 0.00549 98 2S -0.03325 0.00036 -0.00821 0.05094 0.29671 99 2PX 0.08574 0.00376 -0.00676 0.15556 0.02651 100 2PY -0.35433 -0.01133 -0.00200 0.13447 -0.23060 101 2PZ 0.02112 -0.18227 0.12537 0.00057 0.02154 102 3S 0.43490 0.00811 0.03526 -0.70587 -1.69502 103 3PX 0.08627 -0.01027 0.03829 -0.74092 -0.17742 104 3PY 1.43700 0.04477 0.01252 -0.60766 -0.14574 105 3PZ -0.05315 0.65035 -0.65754 -0.00866 -0.03398 106 4XX 0.05490 0.00090 -0.00093 -0.02328 -0.02192 107 4YY 0.01642 -0.00064 -0.00019 -0.02875 -0.00843 108 4ZZ -0.02885 0.00107 0.00088 0.01449 0.07190 109 4XY 0.01897 0.00169 0.00191 -0.05128 0.01230 110 4XZ 0.00058 0.03530 0.03148 0.00045 0.00316 111 4YZ 0.00072 -0.02231 0.01203 -0.00026 0.00158 112 11 H 1S 0.21209 0.00285 -0.00027 -0.10999 -0.13515 113 2S 0.68268 0.02087 0.00577 -0.12231 0.33944 114 12 H 1S 0.18525 -0.11103 -0.08451 -0.12997 0.09204 115 2S -0.01464 -0.16333 0.37297 -0.17642 0.11433 116 13 H 1S 0.18451 0.11956 0.09858 -0.12789 0.12208 117 2S -0.04039 0.15848 -0.36614 -0.18277 0.04588 118 14 C 1S -0.01156 -0.00056 0.00057 -0.03207 0.00565 119 2S 0.01991 0.00351 0.00190 0.04399 0.31694 120 2PX -0.02241 0.00056 0.00188 -0.19180 0.09846 121 2PY 0.13780 0.00277 -0.00180 0.05710 -0.22396 122 2PZ -0.00996 0.39027 -0.05739 0.00176 -0.01747 123 3S -0.19807 -0.02316 0.00478 -0.60451 -1.83580 124 3PX 0.25906 0.01775 -0.00953 0.85859 0.25570 125 3PY -0.46267 -0.01270 0.00708 -0.17944 -0.02476 126 3PZ 0.03797 -1.34519 0.03854 -0.00708 0.02717 127 4XX -0.02023 -0.00087 0.00150 -0.05905 -0.01074 128 4YY -0.00875 -0.00126 0.00133 0.01087 -0.02312 129 4ZZ 0.01672 0.00183 -0.00168 0.01366 0.07736 130 4XY -0.00747 -0.00057 0.00017 0.02256 -0.00960 131 4XZ -0.00077 -0.01047 -0.03668 -0.00090 0.00314 132 4YZ -0.00221 0.04562 -0.03438 -0.00027 0.00069 133 15 H 1S -0.08756 -0.00399 0.00388 -0.10334 -0.14170 134 2S -0.26191 -0.01271 0.00217 -0.14255 0.37826 135 16 H 1S -0.04436 -0.03165 0.14831 -0.11806 0.10398 136 2S 0.04107 -0.51030 -0.13118 -0.16326 0.10443 137 17 H 1S -0.05386 0.02468 -0.14642 -0.12387 0.12995 138 2S 0.01515 0.51784 0.13579 -0.15040 0.04860 139 18 C 1S -0.02704 -0.00002 0.00028 -0.03583 0.00761 140 2S 0.03577 0.00268 0.00460 0.05933 0.01585 141 2PX -0.31430 -0.01610 0.00094 0.06450 0.00316 142 2PY -0.20838 -0.00243 0.00166 -0.19417 0.04486 143 2PZ -0.00633 -0.05077 0.11819 0.00253 -0.00311 144 3S -0.40573 -0.01300 -0.00445 -0.79110 -0.24954 145 3PX 0.88096 0.06343 -0.00975 -0.36439 0.03962 146 3PY 1.05775 0.02055 -0.00445 0.93634 -0.03294 147 3PZ 0.02093 0.36241 -0.64087 -0.00773 0.00251 148 4XX -0.04065 -0.00066 0.00120 0.01284 -0.00436 149 4YY -0.02624 0.00080 0.00115 -0.06914 0.00902 150 4ZZ 0.03632 0.00013 -0.00108 0.01707 0.00486 151 4XY 0.02579 0.00108 -0.00019 0.02654 -0.00243 152 4XZ 0.00154 0.05626 0.02123 0.00088 -0.00069 153 4YZ 0.00154 -0.01999 -0.02541 -0.00095 0.00052 154 19 H 1S -0.17937 -0.00218 0.00347 -0.11697 0.01894 155 2S -0.66480 -0.02934 -0.00073 -0.11598 0.02832 156 20 H 1S -0.13134 0.21123 0.08746 -0.13059 0.04056 157 2S 0.13824 -0.01617 -0.35798 -0.19109 0.03707 158 21 H 1S -0.12538 -0.21100 -0.09076 -0.13886 0.04729 159 2S 0.10412 0.04856 0.36382 -0.17427 0.02657 81 82 83 84 85 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.85648 0.86058 0.87344 0.88702 0.89784 1 1 C 1S -0.00436 0.00556 0.00062 0.00029 0.00024 2 2S -0.03679 0.21098 0.00850 0.00840 0.00171 3 2PX 0.09840 0.00619 0.00143 -0.00202 -0.00198 4 2PY 0.04255 -0.00754 -0.00042 0.00099 0.00060 5 2PZ -0.00053 0.00873 -0.11114 -0.06924 -0.18497 6 3S 0.97732 -1.76742 -0.12000 -0.06052 -0.01799 7 3PX -0.26714 -1.04170 -0.10138 -0.01977 -0.01022 8 3PY 0.20872 -1.41901 -0.09390 -0.03890 -0.03239 9 3PZ -0.00061 -0.01238 0.09640 0.10469 0.43844 10 4XX -0.00502 0.02270 -0.00124 0.00082 0.00000 11 4YY 0.00154 -0.05013 -0.00119 -0.00096 -0.00047 12 4ZZ -0.00251 0.02234 0.00132 0.00051 0.00014 13 4XY -0.02231 -0.02997 -0.00165 -0.00017 -0.00150 14 4XZ 0.00001 -0.00279 0.06160 -0.00395 0.04167 15 4YZ -0.00010 -0.00214 0.03340 0.00398 0.04655 16 2 C 1S -0.01454 0.01219 -0.00067 0.00035 -0.00004 17 2S 0.00366 -0.00557 0.02177 0.00203 0.00238 18 2PX -0.03976 -0.09381 0.00158 -0.00217 -0.00356 19 2PY -0.13009 -0.00704 -0.02516 0.00181 -0.00359 20 2PZ -0.00255 -0.00189 -0.00682 -0.01186 0.20502 21 3S -0.64771 0.90934 0.08794 0.03065 0.00806 22 3PX 0.13665 0.16527 -0.02260 0.00506 0.01236 23 3PY -0.05668 0.54804 0.15418 0.01367 0.01997 24 3PZ 0.00843 0.00568 0.02409 0.07549 -0.63325 25 4XX 0.02094 0.00742 0.00333 0.00019 0.00017 26 4YY -0.06996 0.04781 0.00331 0.00244 0.00053 27 4ZZ 0.02493 -0.02235 -0.00001 -0.00100 -0.00003 28 4XY 0.00113 -0.03856 -0.00029 -0.00114 -0.00021 29 4XZ -0.00023 0.00148 -0.04396 -0.00034 -0.00656 30 4YZ -0.00038 0.00005 -0.01284 -0.00315 0.02737 31 3 C 1S -0.00329 0.00298 0.00037 0.00011 -0.00015 32 2S -0.22957 0.00507 0.00542 0.00478 -0.00337 33 2PX 0.00836 0.09358 -0.00059 0.00281 -0.00125 34 2PY -0.02456 -0.02048 -0.00307 0.00117 -0.00346 35 2PZ 0.00619 -0.00293 0.11831 0.08473 -0.21567 36 3S 1.78698 -1.13480 -0.11962 -0.05602 0.00238 37 3PX -1.49916 0.24814 0.11064 0.01907 0.00210 38 3PY 0.69957 -0.14577 -0.00627 -0.00703 0.02055 39 3PZ -0.01452 0.00512 -0.14729 -0.34665 0.52380 40 4XX 0.00785 0.01142 -0.00139 0.00067 0.00033 41 4YY 0.01922 -0.02845 -0.00130 -0.00118 -0.00075 42 4ZZ -0.02360 0.00836 0.00132 0.00054 0.00011 43 4XY -0.05963 -0.01131 -0.00088 0.00032 -0.00115 44 4XZ 0.00120 -0.00136 0.07098 -0.01255 -0.05867 45 4YZ -0.00008 -0.00062 0.00470 0.01652 0.01724 46 4 C 1S 0.04025 0.00934 -0.00002 -0.00025 0.00055 47 2S -0.43350 0.04136 0.00655 0.00897 -0.01062 48 2PX -0.62447 -0.02402 0.00322 0.00075 -0.00765 49 2PY -0.74125 0.08271 0.01155 0.01273 -0.00703 50 2PZ -0.00235 0.00137 0.04510 -0.16953 0.02714 51 3S -1.12161 0.98332 0.08380 0.01771 0.01639 52 3PX 2.78406 -0.29306 -0.06838 -0.02403 0.01818 53 3PY 2.83190 -0.72862 -0.07132 -0.05411 0.02843 54 3PZ 0.00776 -0.00704 0.01484 0.48873 -0.22421 55 4XX -0.03353 0.05086 0.00276 0.00128 0.00040 56 4YY -0.02471 0.01383 0.00118 0.00075 -0.00099 57 4ZZ -0.05565 -0.02034 -0.00053 0.00017 -0.00081 58 4XY 0.10448 0.03437 0.00092 0.00016 0.00149 59 4XZ 0.00048 -0.00102 0.01117 0.03631 -0.00792 60 4YZ 0.00014 0.00012 0.00223 -0.00677 -0.01385 61 5 C 1S -0.00278 0.00531 0.00068 0.00042 0.00016 62 2S -0.05306 0.21627 0.01529 0.00129 0.00695 63 2PX -0.03648 0.01424 0.00047 -0.00129 -0.00022 64 2PY 0.09057 -0.00737 0.00109 0.00073 0.00052 65 2PZ 0.00179 -0.00650 0.03701 0.20739 0.00900 66 3S 1.26833 -1.81674 -0.13248 -0.03519 -0.03376 67 3PX 1.13258 -0.26238 -0.03403 -0.00767 0.00008 68 3PY -1.93496 1.86999 0.10243 0.06048 0.01226 69 3PZ -0.00360 0.00998 -0.07857 -0.37439 0.06106 70 4XX 0.02736 0.02313 0.00079 0.00093 0.00082 71 4YY 0.02555 -0.05475 -0.00145 -0.00190 -0.00031 72 4ZZ -0.02209 0.02407 0.00113 0.00031 0.00017 73 4XY -0.04874 -0.01703 -0.00029 0.00061 -0.00104 74 4XZ -0.00055 0.00069 -0.00126 -0.03307 0.00623 75 4YZ 0.00113 -0.00240 0.01332 0.08425 -0.01270 76 6 C 1S -0.01107 -0.03698 -0.00106 -0.00075 -0.00071 77 2S 0.11290 0.38886 0.00946 0.00741 0.01403 78 2PX -0.03912 -0.91415 -0.02971 -0.01814 -0.01729 79 2PY 0.00415 0.24420 0.00697 0.00834 0.00211 80 2PZ 0.00128 0.00117 -0.06343 0.05445 -0.01335 81 3S -0.99634 0.97745 0.07774 0.03607 0.00240 82 3PX -0.33498 3.70552 0.16199 0.08596 0.06722 83 3PY 0.55976 -1.00601 -0.04091 -0.03608 -0.01303 84 3PZ -0.00026 -0.00147 0.07758 0.01475 -0.13791 85 4XX -0.03798 -0.06194 -0.00177 -0.00186 -0.00088 86 4YY 0.01441 0.10352 0.00308 0.00242 0.00235 87 4ZZ 0.01709 0.05810 0.00172 0.00116 0.00092 88 4XY 0.00359 0.05617 0.00165 0.00116 0.00102 89 4XZ -0.00002 0.00007 0.00367 -0.01161 0.01007 90 4YZ 0.00001 0.00039 0.00051 -0.00406 -0.01134 91 7 H 1S -0.18534 0.16781 0.00241 0.00630 0.00156 92 2S 0.34637 -0.12736 0.07606 -0.00990 0.00727 93 8 H 1S 0.44860 0.15086 0.00359 0.00073 0.00488 94 2S -2.71202 0.02454 0.03819 0.03055 -0.03317 95 9 H 1S -0.12360 -0.48914 -0.01433 -0.01052 -0.00829 96 2S 0.06770 2.69994 0.10531 0.06541 0.05465 97 10 C 1S -0.00525 0.01060 0.00039 0.00025 0.00014 98 2S 0.09265 0.16107 0.02076 0.00389 0.00340 99 2PX 0.03221 -0.05263 0.00273 -0.00140 0.00253 100 2PY -0.01566 -0.12507 -0.01791 -0.00390 -0.00507 101 2PZ 0.00312 0.03020 -0.54452 0.02666 -0.58538 102 3S -0.29677 -1.13010 -0.10603 -0.02440 -0.02310 103 3PX -0.06152 -0.09438 -0.01179 0.00049 -0.01242 104 3PY -0.10058 0.10334 0.00413 0.00290 0.01309 105 3PZ -0.00645 -0.04259 0.77928 -0.10791 0.83751 106 4XX -0.00719 0.01487 0.00319 0.00072 0.00363 107 4YY 0.00025 -0.04625 -0.00074 -0.00149 0.00157 108 4ZZ 0.01455 0.05872 0.00057 0.00150 -0.00485 109 4XY -0.00612 0.01274 -0.00068 0.00081 -0.00316 110 4XZ -0.00012 0.00614 -0.15130 -0.00969 -0.13661 111 4YZ 0.00014 0.00092 0.00694 0.00694 0.01802 112 11 H 1S -0.02888 -0.10730 -0.01012 -0.00707 0.00919 113 2S 0.01636 0.46412 0.02554 0.01600 -0.00363 114 12 H 1S -0.01314 0.13391 0.51318 0.02989 0.46108 115 2S 0.02606 0.02026 -0.95821 0.01353 -0.97400 116 13 H 1S -0.01231 0.18144 -0.50046 -0.01997 -0.46643 117 2S 0.01804 -0.07299 0.97703 -0.01779 0.98855 118 14 C 1S -0.01030 0.00665 0.00033 0.00025 -0.00011 119 2S -0.12284 -0.07322 0.01216 -0.00297 0.00080 120 2PX -0.10502 0.03806 0.00613 0.00312 -0.00011 121 2PY 0.03893 0.00562 -0.01179 0.00175 -0.00373 122 2PZ 0.00963 -0.00733 0.54232 -0.18590 -0.55925 123 3S 0.97839 0.08751 -0.07141 0.00026 0.00023 124 3PX -0.02743 -0.05361 0.00609 -0.00551 0.00064 125 3PY -0.10764 0.05099 0.00213 -0.00691 -0.00259 126 3PZ -0.01000 0.00760 -0.76326 0.43866 0.75597 127 4XX -0.00565 0.00508 0.00090 0.00000 -0.00005 128 4YY 0.02589 0.00329 0.00036 -0.00160 -0.00392 129 4ZZ -0.04185 -0.01517 0.00047 0.00129 0.00407 130 4XY -0.02086 -0.00049 0.00067 -0.00047 -0.00119 131 4XZ -0.00162 0.00207 -0.12372 0.04269 0.10502 132 4YZ -0.00081 0.00151 -0.07904 0.02107 0.08416 133 15 H 1S 0.04436 0.05915 -0.00614 -0.00320 -0.01216 134 2S -0.33623 -0.02458 0.01303 0.00281 0.01562 135 16 H 1S -0.11611 -0.00290 0.49910 -0.13531 -0.45055 136 2S -0.00931 0.01115 -0.93821 0.38134 0.92278 137 17 H 1S -0.13111 0.01397 -0.49331 0.14125 0.45803 138 2S 0.01647 -0.01440 0.95292 -0.38402 -0.93787 139 18 C 1S -0.00314 0.01030 0.00053 0.00016 0.00024 140 2S -0.32002 0.18120 0.01268 0.01132 -0.00099 141 2PX -0.15801 0.02851 0.00390 0.01021 -0.00748 142 2PY -0.17537 0.15055 0.00957 0.00804 -0.00200 143 2PZ 0.01384 -0.02205 0.09958 0.78573 -0.15353 144 3S 1.66644 -1.23630 -0.07037 -0.05449 -0.00026 145 3PX 0.09416 -0.14480 -0.00094 -0.01960 0.00888 146 3PY -0.22825 -0.02858 -0.00069 -0.00433 0.00099 147 3PZ -0.02336 0.03155 -0.12000 -1.14185 0.25787 148 4XX 0.02858 -0.01217 -0.00099 0.00446 0.00051 149 4YY -0.00067 -0.02268 -0.00016 -0.00027 0.00006 150 4ZZ -0.07097 0.06425 0.00336 -0.00266 -0.00048 151 4XY -0.00775 -0.03863 -0.00198 -0.00047 0.00003 152 4XZ 0.00030 -0.00302 0.02443 0.17954 -0.01717 153 4YZ -0.00158 0.00280 -0.01173 -0.08333 0.01154 154 19 H 1S 0.13450 -0.12852 -0.01033 -0.00063 0.00518 155 2S -0.32018 0.49968 0.02444 0.01193 -0.00633 156 20 H 1S -0.08155 0.14660 0.10163 0.66313 -0.08202 157 2S -0.11253 0.00669 -0.16301 -1.34705 0.22119 158 21 H 1S -0.09586 0.17903 -0.08459 -0.66095 0.08193 159 2S -0.07188 -0.05917 0.16788 1.36132 -0.21697 86 87 88 89 90 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.90748 0.91827 0.92556 0.95545 0.95778 1 1 C 1S 0.00019 -0.00962 0.00315 -0.01514 0.00818 2 2S 0.12746 -0.19647 0.08200 -0.17864 0.10273 3 2PX -0.00176 -0.03332 0.02127 0.03875 -0.10011 4 2PY -0.04344 0.03916 -0.05340 -0.04615 0.07214 5 2PZ 0.00322 0.00280 0.00000 0.00219 -0.00049 6 3S -1.01003 1.09348 0.00975 0.05753 -0.29053 7 3PX -0.28232 0.65083 0.44167 -0.54472 0.57259 8 3PY -0.08226 0.53891 0.32265 0.40099 -0.33910 9 3PZ -0.01013 -0.00415 0.00107 -0.00775 0.00195 10 4XX 0.00212 -0.00765 -0.00460 -0.04025 0.03261 11 4YY -0.00618 -0.01341 0.02845 -0.03567 0.00414 12 4ZZ 0.00919 0.00192 -0.00679 0.03052 -0.01357 13 4XY 0.01528 0.01343 -0.00047 -0.01955 0.00920 14 4XZ -0.00020 -0.00104 -0.00012 -0.00009 0.00006 15 4YZ -0.00044 -0.00067 -0.00050 -0.00021 -0.00021 16 2 C 1S 0.00457 0.00882 0.00051 -0.00123 0.00797 17 2S -0.01122 0.09685 0.07488 -0.05330 0.23483 18 2PX 0.20057 -0.16370 0.18520 0.08565 -0.04152 19 2PY 0.11115 0.17668 0.10860 0.00533 0.09162 20 2PZ -0.00386 0.00075 -0.00068 -0.00064 0.00017 21 3S 0.26718 -0.74646 -0.62803 0.19821 -0.89958 22 3PX -0.67462 0.54914 -0.26747 -0.73446 0.17646 23 3PY -0.25671 -0.97061 -0.53470 -0.12130 -0.41998 24 3PZ 0.01169 -0.00143 0.00127 0.00518 -0.00084 25 4XX -0.00588 -0.02081 0.00079 0.00025 -0.00801 26 4YY 0.02696 0.06918 0.00808 -0.00911 0.04988 27 4ZZ -0.01035 -0.01926 -0.00063 0.00241 -0.01477 28 4XY -0.01615 -0.02679 -0.00774 0.00221 -0.01460 29 4XZ 0.00003 0.00014 0.00009 0.00011 -0.00017 30 4YZ -0.00037 -0.00007 0.00007 -0.00013 -0.00002 31 3 C 1S -0.00203 -0.00548 -0.00706 0.01153 0.01181 32 2S -0.13413 -0.04830 -0.17469 0.10476 0.19606 33 2PX -0.01482 0.01720 0.00845 -0.00517 0.03414 34 2PY 0.04719 -0.00788 0.07148 0.00374 0.11865 35 2PZ 0.00257 -0.00239 -0.00025 0.00155 0.00014 36 3S 0.61657 0.44288 0.92622 0.15494 -0.35475 37 3PX 0.10144 -0.78010 -0.55925 -0.15390 -0.19447 38 3PY -0.14508 0.18181 0.08088 -0.35858 -0.51972 39 3PZ -0.00724 0.00509 -0.00045 -0.00588 0.00040 40 4XX -0.01475 0.00660 0.00473 0.03781 0.04574 41 4YY 0.00061 -0.00974 -0.02328 0.02010 0.01320 42 4ZZ -0.00014 0.00118 0.00051 -0.02539 -0.01967 43 4XY 0.00845 -0.01359 0.00675 -0.01161 0.00558 44 4XZ 0.00068 -0.00061 -0.00046 0.00016 0.00002 45 4YZ -0.00032 0.00010 -0.00008 -0.00016 0.00002 46 4 C 1S -0.00120 -0.00079 0.00664 0.00517 -0.00530 47 2S -0.27237 -0.10857 -0.18174 0.19826 -0.09685 48 2PX 0.00725 -0.09255 -0.35653 -0.01011 0.11682 49 2PY 0.01492 -0.00338 0.02744 -0.07377 0.02533 50 2PZ 0.00103 0.00113 0.00011 -0.00095 0.00020 51 3S 0.74246 -0.55998 -0.08267 -0.31592 0.73029 52 3PX -0.35265 0.63599 0.95081 0.31056 -0.37585 53 3PY 0.13439 0.26595 0.54935 0.06649 -0.21293 54 3PZ 0.00029 -0.00322 -0.00208 0.00435 -0.00121 55 4XX -0.01613 -0.01752 0.00407 0.01014 -0.02299 56 4YY -0.04684 -0.02927 -0.02259 0.03472 0.01194 57 4ZZ 0.01252 0.01159 -0.00550 -0.01715 0.00436 58 4XY -0.04430 -0.02645 0.01808 0.02408 -0.02670 59 4XZ 0.00037 0.00012 0.00006 0.00008 -0.00011 60 4YZ 0.00025 -0.00019 -0.00021 0.00017 0.00012 61 5 C 1S 0.00603 0.00300 -0.00673 0.00391 -0.01970 62 2S 0.13633 -0.03992 -0.18066 0.08046 -0.25903 63 2PX 0.02129 0.00247 -0.02045 -0.06840 0.05875 64 2PY 0.01589 0.00771 -0.01547 -0.01155 0.00477 65 2PZ -0.00009 0.00047 -0.00237 0.00080 -0.00112 66 3S -0.70129 0.85270 1.10449 -0.21888 0.37637 67 3PX -0.42936 0.32378 -0.15897 0.48318 -0.50771 68 3PY 0.38672 -0.55371 -0.73921 0.04220 0.22356 69 3PZ 0.00113 -0.00304 0.00529 -0.00394 0.00381 70 4XX 0.02078 0.02341 -0.00092 0.00919 -0.02953 71 4YY -0.00850 -0.00099 -0.01446 0.01033 -0.06876 72 4ZZ -0.00015 -0.01367 -0.00047 -0.00549 0.03720 73 4XY -0.00362 0.01599 -0.00901 -0.00745 0.02006 74 4XZ -0.00046 -0.00032 0.00018 -0.00015 0.00003 75 4YZ 0.00080 -0.00053 -0.00056 0.00005 0.00012 76 6 C 1S -0.00759 0.00279 0.00077 -0.00372 -0.00362 77 2S 0.38959 -0.25625 -0.14257 -0.13820 -0.12911 78 2PX -0.23638 0.21360 0.05688 -0.03774 -0.05973 79 2PY 0.12352 0.16071 -0.21880 0.04560 0.00756 80 2PZ -0.00039 -0.00260 0.00239 -0.00083 0.00039 81 3S -0.38271 -0.21502 -0.45448 0.08212 0.29094 82 3PX 0.96897 -0.98614 -0.71558 0.26394 0.15682 83 3PY -0.50690 0.04193 0.05928 0.28566 -0.43771 84 3PZ 0.00341 0.00689 -0.00579 0.00472 -0.00225 85 4XX 0.04578 -0.04004 -0.04941 -0.02000 -0.03874 86 4YY 0.02583 -0.02347 0.00272 -0.01439 0.01092 87 4ZZ -0.00029 0.00883 0.00989 0.01433 0.01246 88 4XY 0.00001 0.03151 -0.01414 0.03129 -0.01417 89 4XZ -0.00034 0.00016 0.00007 -0.00004 -0.00007 90 4YZ -0.00019 0.00066 0.00044 0.00029 0.00019 91 7 H 1S 0.09817 0.25400 0.03784 -0.00395 0.04859 92 2S -0.25001 -0.91348 -0.21337 0.03990 -0.31344 93 8 H 1S -0.17168 -0.09956 0.11595 0.04855 -0.05864 94 2S 0.19836 -0.15762 -0.81007 -0.22306 0.29473 95 9 H 1S 0.01162 -0.06796 -0.06931 -0.04721 -0.03209 96 2S 0.72327 -0.46767 -0.27882 0.18101 0.19570 97 10 C 1S 0.00679 -0.00582 0.00336 0.03246 -0.01186 98 2S -0.05511 -0.21913 -0.13764 -0.89424 0.27481 99 2PX -0.17248 0.39188 -0.06835 0.32182 -0.13012 100 2PY 0.16883 -0.34992 0.18795 0.25646 -0.07175 101 2PZ 0.00242 0.01096 0.00095 -0.00094 0.00042 102 3S 0.08622 0.74978 0.60919 1.88381 -0.47039 103 3PX 0.18870 -0.39104 0.15325 -0.44520 0.17055 104 3PY -0.17433 0.43919 -0.13025 -0.54935 0.25269 105 3PZ 0.00050 -0.01698 0.00019 0.00601 -0.00115 106 4XX 0.01919 -0.02799 0.01951 -0.05685 0.02727 107 4YY 0.04555 -0.15279 0.02021 -0.06161 0.01202 108 4ZZ -0.06755 0.14320 -0.05198 0.00820 -0.00406 109 4XY -0.03267 0.08285 -0.02475 -0.05496 0.02468 110 4XZ 0.00414 -0.00518 0.00299 -0.00065 0.00029 111 4YZ -0.00340 0.00738 -0.00192 0.00033 0.00015 112 11 H 1S 0.33244 -0.76096 0.22241 0.36152 -0.16168 113 2S -0.51869 1.11072 -0.44868 -0.82091 0.31320 114 12 H 1S -0.12055 0.35181 -0.05346 0.43782 -0.14512 115 2S 0.21199 -0.71481 0.05094 -0.83724 0.25882 116 13 H 1S -0.10425 0.34381 -0.04263 0.43646 -0.14438 117 2S 0.18911 -0.71129 0.03551 -0.82914 0.25734 118 14 C 1S -0.00606 -0.00035 -0.00529 -0.02794 -0.01868 119 2S 0.04678 -0.24403 -0.10489 0.78393 0.53930 120 2PX -0.06248 -0.11269 -0.10627 0.34726 0.25621 121 2PY -0.41073 -0.18567 -0.36694 -0.07296 0.01050 122 2PZ 0.00535 -0.00437 -0.00395 -0.00025 -0.00009 123 3S -0.26520 0.87828 0.38855 -1.70296 -1.08931 124 3PX 0.12796 0.01953 0.09048 -0.54633 -0.42703 125 3PY 0.49130 0.24666 0.36200 0.21872 0.18923 126 3PZ -0.00556 0.00445 0.00739 0.00350 0.00021 127 4XX 0.00760 0.00516 -0.00617 0.08207 0.06998 128 4YY -0.13135 -0.09434 -0.11585 0.01738 0.01893 129 4ZZ 0.12229 0.05515 0.10162 -0.00399 -0.02046 130 4XY 0.01740 0.02498 -0.00729 -0.02631 -0.00701 131 4XZ -0.00245 0.00039 -0.00040 0.00013 0.00021 132 4YZ -0.00527 -0.00176 -0.00365 0.00024 0.00070 133 15 H 1S -0.59135 -0.33394 -0.52079 -0.30752 -0.17721 134 2S 1.02687 0.42076 0.72364 0.72766 0.45921 135 16 H 1S 0.25416 0.18987 0.21602 -0.37595 -0.27894 136 2S -0.43103 -0.42764 -0.43207 0.72008 0.52397 137 17 H 1S 0.23329 0.19227 0.21211 -0.37576 -0.27781 138 2S -0.39524 -0.43195 -0.43157 0.71626 0.52276 139 18 C 1S 0.00719 0.00025 -0.00260 -0.00475 0.03627 140 2S 0.05374 -0.08500 -0.21916 0.09987 -0.94251 141 2PX -0.34420 -0.05386 0.48007 -0.05836 0.12505 142 2PY -0.11374 -0.10851 0.06096 0.04314 -0.41828 143 2PZ 0.00845 -0.00416 -0.00645 0.00124 0.00143 144 3S -0.27145 0.43389 0.67715 -0.14007 1.80041 145 3PX 0.38882 0.05215 -0.46539 0.02281 -0.14982 146 3PY 0.16369 0.02790 -0.08517 -0.13967 0.81243 147 3PZ -0.01520 0.00822 0.00912 -0.00142 -0.00408 148 4XX 0.08384 0.02061 -0.10699 0.00485 -0.00960 149 4YY 0.03292 -0.00410 -0.05450 0.01337 -0.11363 150 4ZZ -0.10399 -0.02589 0.12595 -0.00477 0.00469 151 4XY 0.07692 0.01509 -0.07642 -0.01093 0.04280 152 4XZ -0.00452 -0.00212 0.00575 -0.00004 0.00025 153 4YZ -0.00243 0.00020 0.00233 0.00007 -0.00043 154 19 H 1S 0.58264 0.13390 -0.60447 -0.05928 0.47416 155 2S -0.85785 -0.24215 0.87664 0.11418 -0.93964 156 20 H 1S -0.21035 -0.01929 0.33408 -0.05932 0.45904 157 2S 0.41929 -0.00134 -0.65073 0.10440 -0.86241 158 21 H 1S -0.20733 -0.01036 0.32734 -0.06015 0.45727 159 2S 0.42466 -0.02147 -0.64498 0.10713 -0.85626 91 92 93 94 95 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 0.97022 1.01354 1.02695 1.09342 1.12949 1 1 C 1S -0.00503 0.01931 0.02725 -0.01357 0.01440 2 2S -0.03506 0.65541 0.81884 -0.31165 0.48208 3 2PX 0.07503 -0.11043 0.33413 -0.22226 -0.31984 4 2PY -0.03590 0.26311 -0.20464 0.35524 0.11049 5 2PZ 0.00088 0.00213 0.00303 -0.00022 0.00051 6 3S -0.49768 -2.73107 -3.12770 1.88608 -2.00505 7 3PX -0.97184 0.61584 -1.74969 3.64288 1.88674 8 3PY -0.32541 -1.10893 1.92613 -3.49696 -1.06133 9 3PZ -0.00392 -0.01165 -0.01378 0.00316 -0.00349 10 4XX -0.02915 0.09209 0.03922 0.01535 0.08451 11 4YY -0.01861 -0.00852 0.09474 -0.04470 -0.04039 12 4ZZ 0.02544 -0.01450 -0.02960 -0.00313 0.01330 13 4XY -0.02807 0.02577 0.04862 -0.06532 0.04881 14 4XZ 0.00042 -0.00119 -0.00133 0.00092 -0.00024 15 4YZ 0.00033 -0.00052 -0.00114 0.00099 -0.00129 16 2 C 1S -0.01079 0.00950 -0.00316 0.00039 0.01152 17 2S -0.18224 0.67355 -0.16814 -0.00308 0.30845 18 2PX 0.01016 0.06567 0.32382 -0.43567 -0.07799 19 2PY -0.13368 0.00618 0.09343 -0.08625 0.09305 20 2PZ 0.00012 -0.00118 -0.00117 -0.00098 0.00107 21 3S 1.62163 -2.25219 0.55319 0.02201 -1.11615 22 3PX -0.11515 -0.69667 -3.06326 5.75453 0.67182 23 3PY 1.10988 -0.13690 -0.83556 1.41277 -0.50828 24 3PZ 0.00007 0.00523 0.00956 -0.00012 0.00052 25 4XX 0.02917 0.06004 0.03612 -0.03985 0.01319 26 4YY -0.05565 0.05184 -0.06595 0.03176 0.01417 27 4ZZ 0.02059 -0.02182 0.00705 0.00483 -0.00200 28 4XY 0.03498 -0.03115 -0.09515 0.07839 0.00752 29 4XZ -0.00002 0.00062 0.00061 -0.00037 -0.00022 30 4YZ 0.00007 -0.00071 -0.00162 0.00083 -0.00114 31 3 C 1S -0.00611 0.01100 -0.03497 0.00649 -0.03004 32 2S -0.02427 0.34654 -1.05448 0.21847 -0.61259 33 2PX -0.08315 0.09829 0.17015 -0.04999 -0.33970 34 2PY -0.09181 0.42139 0.17657 -0.42952 -0.06667 35 2PZ -0.00012 -0.00124 0.00210 0.00092 0.00074 36 3S -0.46763 -1.39632 4.12303 -1.28395 3.87882 37 3PX 1.30440 -0.65848 -0.40856 1.45308 0.93517 38 3PY 0.47429 -2.28827 -1.67467 5.04266 1.53133 39 3PZ 0.00170 0.00213 -0.01003 -0.00295 -0.00458 40 4XX -0.05323 0.05603 -0.12364 0.03408 -0.09723 41 4YY -0.00008 -0.00706 -0.04211 -0.01811 0.06166 42 4ZZ 0.02782 -0.00761 0.03646 0.00941 -0.01898 43 4XY 0.00910 0.04208 0.03355 -0.05753 0.02151 44 4XZ 0.00031 0.00009 0.00127 -0.00068 0.00111 45 4YZ -0.00017 0.00007 -0.00047 0.00037 0.00009 46 4 C 1S -0.00688 -0.00751 -0.01036 -0.01162 0.01413 47 2S -0.03752 -0.52065 -0.34205 -0.47614 0.40989 48 2PX 0.10912 -0.18143 0.32516 0.22542 0.12396 49 2PY 0.02748 0.18805 -0.15848 -0.16636 -0.27209 50 2PZ -0.00004 -0.00097 -0.00025 -0.00043 -0.00024 51 3S 0.72007 1.51105 2.31009 1.10929 -1.09054 52 3PX -1.19194 1.55041 -1.65944 -3.40268 -1.91906 53 3PY -0.14896 -1.49001 0.74541 2.98724 2.72028 54 3PZ -0.00120 0.00511 0.00283 0.00123 -0.00030 55 4XX 0.01032 -0.11318 0.02214 0.02779 0.05659 56 4YY -0.01732 0.01972 -0.06361 -0.10010 -0.00192 57 4ZZ 0.01857 0.01956 0.01382 0.01018 -0.00872 58 4XY -0.03135 -0.01213 -0.02763 0.00452 0.00375 59 4XZ -0.00003 0.00100 0.00014 -0.00042 0.00023 60 4YZ 0.00004 0.00029 0.00081 -0.00044 -0.00004 61 5 C 1S -0.00021 -0.02875 0.00573 0.00122 0.00955 62 2S 0.07753 -0.95150 0.19769 0.08283 0.36360 63 2PX 0.07744 -0.00157 0.42938 0.47636 -0.02999 64 2PY 0.00860 0.14528 0.06083 0.10357 0.11650 65 2PZ -0.00108 0.00247 -0.00246 0.00067 -0.00165 66 3S -1.10766 3.80233 -0.80982 -0.41095 -1.69829 67 3PX -0.85082 0.27651 -2.49858 -4.77307 -1.54726 68 3PY 0.57484 -0.11382 -0.51216 -1.03914 -0.70955 69 3PZ 0.00512 -0.01284 0.00569 0.00093 0.00697 70 4XX -0.00479 -0.04381 -0.02897 -0.04353 -0.01706 71 4YY -0.02190 -0.08984 0.05744 0.05208 0.04491 72 4ZZ 0.02089 0.02573 -0.00648 0.00153 0.01403 73 4XY 0.00921 0.04656 0.05584 0.04696 -0.05920 74 4XZ -0.00010 -0.00081 0.00003 0.00035 -0.00043 75 4YZ 0.00010 0.00123 0.00001 -0.00057 -0.00076 76 6 C 1S -0.00405 -0.00311 0.01313 0.00844 -0.03247 77 2S -0.04221 -0.12532 0.46917 0.31763 -1.12432 78 2PX -0.04550 0.07169 0.19343 0.11851 -0.15153 79 2PY -0.01007 0.45814 0.11815 0.15301 0.15272 80 2PZ 0.00005 0.00026 -0.00001 -0.00090 0.00020 81 3S 0.11611 0.83298 -2.80107 -0.70325 2.76501 82 3PX 0.67211 -0.32414 -0.85481 -1.28331 0.02880 83 3PY -0.13087 -2.21050 -0.43677 -3.68839 -1.88016 84 3PZ -0.00055 0.00651 0.00316 0.00104 -0.00093 85 4XX -0.01894 -0.04358 0.05162 -0.00707 -0.12302 86 4YY -0.00031 0.02970 0.01122 0.04993 -0.06065 87 4ZZ 0.02237 0.00458 -0.01953 -0.00383 0.03895 88 4XY 0.00715 -0.05409 -0.03069 -0.05348 -0.01004 89 4XZ 0.00021 -0.00139 -0.00073 0.00085 0.00014 90 4YZ 0.00011 0.00035 0.00065 -0.00040 0.00072 91 7 H 1S -0.16913 -0.19772 0.04747 0.00289 -0.07661 92 2S 0.76263 0.49027 -0.12272 -0.07044 -0.13234 93 8 H 1S -0.11356 0.10795 0.12608 0.01748 -0.06666 94 2S 0.66833 -0.30485 0.07062 -0.10261 -0.09547 95 9 H 1S -0.06722 0.04055 -0.14627 -0.01629 -0.04211 96 2S 0.49771 0.04622 -0.05015 -0.00074 -0.18345 97 10 C 1S 0.03008 0.00098 -0.00349 -0.02061 0.02121 98 2S -0.57798 -0.40750 -0.18813 -0.39918 0.41417 99 2PX 0.17349 -0.07627 0.04880 -0.25024 -0.01322 100 2PY 0.23878 0.20064 0.02350 0.12596 0.18806 101 2PZ -0.00679 -0.00895 -0.00812 0.00473 -0.00333 102 3S 0.85463 1.23348 1.09725 0.58388 -0.25273 103 3PX -0.29068 0.25236 0.60341 -0.15308 0.24924 104 3PY -0.64918 -0.40376 -0.45757 0.21142 0.16992 105 3PZ 0.01481 0.02841 0.02990 -0.01625 0.01385 106 4XX -0.05412 -0.02403 -0.00144 -0.03953 0.07462 107 4YY -0.01952 0.00391 0.00107 -0.06503 0.04096 108 4ZZ 0.00697 -0.02645 -0.01159 0.02765 -0.02561 109 4XY -0.05418 0.01238 0.05441 -0.02875 0.03020 110 4XZ -0.00130 -0.00106 -0.00159 -0.00114 0.00146 111 4YZ -0.00030 0.00196 0.00366 -0.00092 0.00050 112 11 H 1S 0.39473 0.01182 -0.18861 -0.05214 0.07362 113 2S -0.81544 -0.71566 -0.47146 0.09326 -0.00207 114 12 H 1S 0.33551 0.06461 0.03214 -0.06177 0.08049 115 2S -0.51147 -0.15813 -0.03786 -0.16558 0.23522 116 13 H 1S 0.32834 0.05946 0.02753 -0.06166 0.08198 117 2S -0.49100 -0.12919 -0.00900 -0.18203 0.24613 118 14 C 1S 0.03113 0.00248 0.00339 0.02244 -0.02209 119 2S -0.57408 -0.20948 0.34797 0.50181 -0.34173 120 2PX -0.27486 -0.00812 0.05863 -0.16201 0.06905 121 2PY 0.12352 0.21266 -0.09947 -0.28402 -0.24542 122 2PZ 0.00437 0.00380 -0.00566 0.00155 -0.00374 123 3S 0.73162 0.74533 -1.59098 -0.92708 -0.15962 124 3PX 0.64444 -0.05100 0.30698 0.03561 0.54082 125 3PY -0.41951 -0.12369 0.84345 -0.13365 0.34585 126 3PZ -0.00890 -0.01106 0.02081 -0.00444 0.01395 127 4XX -0.09008 -0.00025 -0.03797 0.06455 -0.10956 128 4YY 0.02296 0.01190 0.04132 0.04754 0.01025 129 4ZZ -0.00112 -0.02979 0.02673 -0.02237 0.01070 130 4XY 0.01633 -0.00980 0.03391 -0.02162 0.02529 131 4XZ -0.00080 0.00033 -0.00040 0.00086 -0.00066 132 4YZ 0.00000 0.00042 0.00244 0.00007 0.00166 133 15 H 1S 0.45283 0.07607 0.16796 0.06431 -0.01898 134 2S -0.86386 -0.42597 0.75249 0.05292 0.17472 135 16 H 1S 0.32758 0.02113 -0.04697 0.05701 -0.11694 136 2S -0.50073 -0.04348 0.08057 0.19504 -0.26217 137 17 H 1S 0.32285 0.02169 -0.04411 0.05718 -0.11578 138 2S -0.48734 -0.03507 0.06116 0.20021 -0.27501 139 18 C 1S 0.02801 0.00218 -0.00016 0.00933 0.02907 140 2S -0.56378 0.43799 -0.03567 0.26447 0.57525 141 2PX 0.01679 0.12253 0.09341 0.26829 0.12677 142 2PY -0.27708 0.13076 0.00791 0.04990 -0.10872 143 2PZ 0.00581 -0.00909 0.00312 0.00063 0.00294 144 3S 0.99875 -1.60416 0.16389 -0.62613 -0.81152 145 3PX 0.16130 -0.70877 0.30622 0.14565 0.06287 146 3PY 0.64254 -0.21757 0.14812 0.15617 -0.06621 147 3PZ -0.01459 0.03044 -0.01071 -0.00199 -0.01311 148 4XX -0.00549 0.04056 -0.00976 0.00332 0.06017 149 4YY -0.05576 -0.02363 0.00643 0.03469 0.08590 150 4ZZ -0.00034 0.02930 0.00026 0.00185 -0.03678 151 4XY 0.03234 0.01032 -0.00922 0.00499 -0.01422 152 4XZ 0.00077 -0.00238 0.00033 0.00048 -0.00200 153 4YZ -0.00037 -0.00163 0.00027 0.00069 0.00044 154 19 H 1S 0.33894 0.09777 -0.05019 -0.01213 0.12005 155 2S -0.83194 0.80687 -0.14739 0.06307 0.01976 156 20 H 1S 0.30613 -0.05998 0.01360 0.02440 0.09014 157 2S -0.47001 0.15044 -0.02063 0.08862 0.25293 158 21 H 1S 0.30111 -0.05491 0.01339 0.02335 0.09280 159 2S -0.45227 0.11992 -0.01172 0.09242 0.26311 96 97 98 99 100 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.16993 1.19473 1.20503 1.20985 1.26789 1 1 C 1S 0.02647 0.00037 0.00104 -0.01425 0.00009 2 2S 0.50762 0.42160 0.13739 -0.62433 0.00128 3 2PX -0.20646 0.02289 0.36151 -0.13269 -0.00119 4 2PY -0.18122 -0.14628 -0.06747 -0.34463 0.00071 5 2PZ -0.00029 0.00097 -0.00021 0.00036 0.01476 6 3S -3.56876 -0.46309 0.31643 -0.13900 -0.00044 7 3PX 1.10901 0.12433 -3.15737 -0.44560 0.01377 8 3PY -0.50893 1.47581 1.65352 1.71686 0.00057 9 3PZ -0.00217 -0.00533 0.00087 -0.00153 -0.05387 10 4XX -0.00151 0.00600 0.00648 -0.04655 0.00015 11 4YY 0.01979 0.04089 0.01067 -0.05395 0.00046 12 4ZZ 0.01811 0.01720 -0.00511 0.04027 -0.00050 13 4XY 0.08490 0.04429 -0.01587 0.04485 -0.00011 14 4XZ -0.00252 -0.00180 0.00031 -0.00025 -0.25273 15 4YZ -0.00087 -0.00049 0.00022 -0.00033 0.22624 16 2 C 1S -0.02930 -0.01730 -0.03412 0.00745 0.00004 17 2S -0.76934 -0.72886 -0.60630 0.20568 0.00096 18 2PX -0.02478 0.04358 -0.08444 0.05681 0.00009 19 2PY -0.19417 -0.04240 0.37940 -0.00463 -0.00007 20 2PZ 0.00018 0.00036 0.00001 -0.00004 0.00072 21 3S 2.78393 1.27803 5.59117 -0.94088 -0.01140 22 3PX 0.61188 -0.40019 -0.21739 -2.10480 0.00399 23 3PY 1.27111 -1.10027 -0.86321 -0.22359 -0.00617 24 3PZ 0.00008 0.00036 0.00007 0.00170 -0.00448 25 4XX -0.04206 -0.04315 0.07782 -0.02425 0.00010 26 4YY -0.04381 -0.10645 -0.13398 0.04608 0.00037 27 4ZZ 0.01689 0.05400 -0.00089 0.00129 -0.00060 28 4XY 0.01872 0.02057 0.07369 0.01492 0.00013 29 4XZ 0.00118 0.00094 -0.00059 -0.00008 0.33240 30 4YZ -0.00104 -0.00023 -0.00015 -0.00087 0.09456 31 3 C 1S 0.00595 0.00826 0.00570 0.00355 0.00009 32 2S 0.05594 0.65503 0.30091 0.22041 0.00128 33 2PX -0.09465 0.06274 -0.31287 -0.24644 -0.00056 34 2PY -0.29531 0.01129 -0.13639 0.28637 0.00045 35 2PZ -0.00094 -0.00069 0.00052 0.00041 -0.00965 36 3S -0.61073 -0.99072 0.11827 0.82690 0.00375 37 3PX 0.90096 -1.23749 1.83809 0.67351 -0.00721 38 3PY 1.96490 -0.34552 2.02355 -2.55255 0.00289 39 3PZ 0.00149 0.00352 -0.00224 -0.00172 0.04658 40 4XX -0.02764 0.06861 0.00363 -0.03025 0.00008 41 4YY 0.02999 0.00708 0.03398 0.06619 0.00052 42 4ZZ -0.00339 0.01007 -0.01175 -0.02025 -0.00044 43 4XY -0.07298 -0.02895 0.01415 0.03047 -0.00006 44 4XZ 0.00040 -0.00106 0.00019 0.00111 -0.11781 45 4YZ -0.00057 -0.00034 0.00028 0.00006 -0.32691 46 4 C 1S 0.02852 -0.01154 0.00956 -0.03346 0.00007 47 2S 0.87111 -0.52415 0.16081 -0.53205 0.00108 48 2PX -0.11881 -0.14235 0.07886 -0.14581 0.00161 49 2PY -0.16298 0.04218 0.06521 -0.29081 -0.00062 50 2PZ 0.00034 -0.00119 -0.00015 0.00042 -0.00859 51 3S -2.51718 0.99741 -1.63580 5.54054 -0.00966 52 3PX -0.04607 1.69034 -1.44664 -0.56585 -0.00054 53 3PY 0.71147 0.18039 0.62742 1.23577 0.01132 54 3PZ 0.00036 0.00029 0.00042 -0.00002 -0.01547 55 4XX 0.06212 -0.07035 -0.03316 -0.02788 -0.00015 56 4YY 0.06301 -0.06066 0.03925 -0.00930 0.00059 57 4ZZ -0.03059 0.04540 0.01610 -0.00834 -0.00045 58 4XY 0.02351 -0.06632 0.05764 -0.13662 0.00010 59 4XZ 0.00125 -0.00062 0.00017 0.00023 -0.25328 60 4YZ 0.00091 -0.00017 -0.00036 0.00031 0.21635 61 5 C 1S -0.03311 -0.00836 -0.01649 0.00410 0.00006 62 2S -0.87772 0.26298 -0.62605 0.08855 0.00084 63 2PX 0.09654 0.05011 -0.06350 0.37526 -0.00095 64 2PY -0.25722 -0.10257 0.39658 0.01780 0.00160 65 2PZ -0.00002 -0.00013 -0.00013 -0.00075 -0.00785 66 3S 4.20011 1.22545 -0.19350 -0.51664 -0.00541 67 3PX -1.34705 0.13055 -0.03681 -3.96043 0.00569 68 3PY 0.54643 -0.54680 -1.20469 -0.26590 -0.01401 69 3PZ -0.00266 0.00076 0.00081 0.00345 0.03976 70 4XX 0.04439 0.03749 -0.09619 -0.01173 0.00015 71 4YY -0.11615 0.01103 -0.01862 0.01432 0.00053 72 4ZZ -0.01363 0.00437 0.05492 -0.00073 -0.00064 73 4XY 0.04786 0.01229 -0.02581 -0.00358 -0.00003 74 4XZ -0.00116 0.00048 -0.00003 0.00025 0.32874 75 4YZ 0.00259 0.00009 -0.00033 0.00004 0.05936 76 6 C 1S 0.00591 0.00107 0.01969 0.02697 0.00002 77 2S 0.21862 -0.24670 0.35007 0.48980 -0.00026 78 2PX 0.08943 0.02334 -0.16664 -0.21392 -0.00179 79 2PY 0.32851 0.04349 -0.00340 0.06159 -0.00039 80 2PZ 0.00234 0.00086 -0.00020 -0.00003 -0.00036 81 3S -0.45042 -0.70643 -3.16092 -4.32055 0.00006 82 3PX -0.64187 -1.09215 1.16185 0.72384 -0.00394 83 3PY -3.36684 0.14487 1.43664 -1.28987 0.00253 84 3PZ -0.00180 0.00018 -0.00018 0.00017 0.00013 85 4XX 0.02284 -0.06797 0.06786 0.13899 0.00000 86 4YY 0.01917 -0.03433 -0.04538 -0.08605 0.00029 87 4ZZ -0.00900 0.04324 0.01660 0.00541 -0.00037 88 4XY -0.03102 0.02515 -0.07607 -0.04357 -0.00024 89 4XZ -0.00204 -0.00089 0.00042 -0.00013 -0.07918 90 4YZ 0.00014 -0.00031 0.00018 0.00026 -0.30940 91 7 H 1S 0.06240 -0.29800 -0.42195 0.15190 -0.00069 92 2S 0.07273 -0.62841 -0.96888 0.23374 -0.00203 93 8 H 1S 0.06556 -0.36792 0.23930 -0.37794 -0.00130 94 2S 0.14120 -0.65793 0.36494 -0.77089 -0.00223 95 9 H 1S 0.10453 -0.24952 0.35397 0.46348 -0.00158 96 2S 0.15345 -0.33418 0.59707 0.81210 -0.00122 97 10 C 1S 0.01634 0.03914 0.00480 0.00703 -0.00036 98 2S 0.27180 0.85178 0.12462 0.07331 -0.00483 99 2PX -0.05375 0.13294 0.17466 0.11632 0.00168 100 2PY 0.20867 0.14217 -0.26606 -0.04120 -0.00201 101 2PZ -0.00528 -0.00367 0.00103 -0.00031 -0.05272 102 3S 0.22220 -1.16755 -0.94149 0.28995 0.01762 103 3PX 0.67166 0.40495 -0.14922 0.13370 -0.00638 104 3PY -0.11145 -0.10276 -0.19998 -0.05188 0.01158 105 3PZ 0.01865 0.01656 -0.00487 0.00308 0.16834 106 4XX 0.02953 0.05675 -0.12102 -0.04457 0.00096 107 4YY 0.02658 0.05971 0.06166 0.03486 -0.00025 108 4ZZ 0.01117 0.02428 0.06191 0.03130 -0.00141 109 4XY 0.07864 0.04795 0.01434 0.03653 -0.00047 110 4XZ -0.00170 -0.00036 -0.00302 -0.00109 -0.02224 111 4YZ 0.00502 0.00307 0.00236 0.00150 0.04264 112 11 H 1S -0.03778 0.05300 -0.11021 -0.02741 -0.00058 113 2S -0.13659 0.19382 0.28765 -0.03728 0.00445 114 12 H 1S 0.11059 0.17720 0.05488 0.04643 0.00718 115 2S 0.21195 0.37466 -0.02126 -0.02966 -0.12846 116 13 H 1S 0.10672 0.17685 0.05083 0.04544 -0.01066 117 2S 0.23017 0.38936 -0.01998 -0.02659 0.11957 118 14 C 1S -0.00445 0.03829 0.00342 -0.01161 -0.00045 119 2S -0.09492 0.84659 0.10686 -0.22734 -0.00697 120 2PX 0.01637 -0.16409 0.00680 0.14089 0.00030 121 2PY -0.07118 0.16518 -0.25604 0.10007 -0.00220 122 2PZ 0.00105 0.00238 -0.00070 -0.00180 0.05032 123 3S 0.10602 -1.06572 -0.96400 -0.35276 0.02027 124 3PX -0.05258 -0.38731 0.22380 0.29827 -0.00104 125 3PY -0.30959 -0.25151 -0.05040 0.31560 0.00840 126 3PZ -0.00361 -0.01040 0.00380 0.00731 -0.15279 127 4XX -0.01644 0.11269 -0.05763 -0.02809 -0.00014 128 4YY -0.02736 0.02193 0.00675 0.01715 0.00027 129 4ZZ 0.02621 0.00855 0.05035 -0.03538 -0.00114 130 4XY -0.03308 -0.00154 -0.07671 0.09609 0.00042 131 4XZ -0.00052 0.00089 -0.00060 -0.00028 0.00603 132 4YZ -0.00095 -0.00130 -0.00170 0.00277 -0.05779 133 15 H 1S -0.07426 0.06356 -0.09564 0.08210 -0.00124 134 2S -0.06327 0.17630 0.28721 0.05481 0.00173 135 16 H 1S 0.00171 0.16998 0.04265 -0.09246 0.01149 136 2S -0.02147 0.41471 -0.00511 -0.05764 -0.12700 137 17 H 1S 0.00107 0.17025 0.04050 -0.09055 -0.01558 138 2S -0.01844 0.42342 -0.00559 -0.06583 0.11855 139 18 C 1S -0.03010 0.02153 0.01576 0.00608 -0.00009 140 2S -0.57889 0.52821 0.24649 0.11194 -0.00018 141 2PX 0.16699 0.03466 0.03770 0.29538 0.00199 142 2PY 0.25063 -0.07876 -0.08661 0.11121 -0.00054 143 2PZ -0.00586 0.00037 0.00033 0.00053 0.04600 144 3S 0.06014 -1.05423 0.03708 -0.60823 0.01090 145 3PX -0.81345 0.06059 0.14775 0.14337 -0.00603 146 3PY 0.32025 -0.02857 -0.09184 0.22947 -0.00523 147 3PZ 0.02123 -0.00243 -0.00293 -0.00229 -0.13826 148 4XX 0.00257 0.01579 -0.01951 -0.10648 0.00111 149 4YY -0.12723 0.02968 0.04326 0.05422 0.00032 150 4ZZ 0.00117 0.03260 0.02851 0.05967 -0.00142 151 4XY 0.06008 0.00174 -0.00754 0.08549 -0.00028 152 4XZ -0.00301 0.00078 0.00069 0.00347 0.04464 153 4YZ -0.00373 0.00040 0.00054 0.00089 0.03297 154 19 H 1S 0.00481 0.02863 0.02569 -0.12042 0.00006 155 2S 0.14457 0.27344 0.01199 0.15261 0.00273 156 20 H 1S -0.16648 0.09731 0.07349 0.07057 0.01190 157 2S -0.37467 0.21188 0.06104 -0.02226 -0.11377 158 21 H 1S -0.16374 0.09704 0.07350 0.06726 -0.01285 159 2S -0.39402 0.21477 0.06289 -0.01640 0.10984 101 102 103 104 105 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.31633 1.37596 1.38950 1.40410 1.40982 1 1 C 1S 0.02612 -0.00208 0.02749 -0.00062 0.03609 2 2S 0.53616 -0.03264 0.40743 -0.00425 0.46914 3 2PX -0.07486 -0.00185 0.06267 -0.00331 0.07949 4 2PY -0.14296 0.00146 0.06500 -0.00065 -0.02222 5 2PZ 0.00147 -0.01095 0.00008 -0.03075 -0.00432 6 3S -0.53779 0.19378 -2.13475 0.06146 -2.93081 7 3PX 1.91289 0.06150 -1.49328 0.04302 -0.68123 8 3PY 2.70989 -0.00523 -0.22530 0.04002 -0.65817 9 3PZ -0.00241 0.10048 0.00338 -0.04363 -0.00080 10 4XX 0.08386 0.00061 -0.05040 -0.00191 0.07995 11 4YY 0.07587 -0.00227 0.07651 0.00138 -0.03712 12 4ZZ -0.11602 0.00045 -0.01295 0.00066 -0.03136 13 4XY 0.01098 -0.00170 -0.00941 0.00036 0.00732 14 4XZ -0.00108 -0.29320 -0.01126 0.23635 0.01744 15 4YZ -0.00366 -0.17416 -0.00592 0.09724 0.02373 16 2 C 1S -0.00151 0.00143 -0.03814 -0.00028 0.00603 17 2S -0.14955 0.03010 -0.79895 -0.00815 0.12885 18 2PX 0.02938 -0.00213 0.05619 0.00793 -0.27974 19 2PY -0.17411 0.01197 -0.32019 -0.00109 -0.02477 20 2PZ -0.00022 0.03879 0.00124 0.01816 -0.00250 21 3S -0.33131 -0.11382 3.19932 0.01358 -0.54451 22 3PX 0.57283 0.08533 -1.04224 0.01242 -0.19058 23 3PY -1.69834 -0.09058 2.86473 -0.00036 -0.52565 24 3PZ 0.00060 0.03869 0.00296 -0.01194 0.00478 25 4XX 0.04790 0.00177 -0.05791 -0.00096 0.04309 26 4YY -0.01420 0.00079 -0.01050 0.00007 -0.03133 27 4ZZ -0.07824 -0.00156 0.03791 0.00068 -0.00606 28 4XY 0.03042 0.00221 -0.03601 0.00198 -0.06555 29 4XZ 0.00030 0.12421 0.00512 -0.19873 -0.01007 30 4YZ -0.00005 -0.26811 -0.01032 -0.15085 0.00394 31 3 C 1S 0.02376 0.00015 0.01839 0.00158 -0.04303 32 2S 0.56989 0.00326 0.26794 0.02491 -0.58152 33 2PX 0.01832 -0.00207 0.04989 -0.00039 0.07439 34 2PY -0.07919 -0.00479 0.07394 -0.00198 0.03817 35 2PZ -0.00061 -0.00535 0.00064 0.05322 0.00149 36 3S -0.08009 -0.00843 -1.61561 -0.11395 3.34169 37 3PX -2.24634 0.00338 0.18008 0.00040 -1.17410 38 3PY 1.57767 0.02812 0.16774 0.01133 -0.00325 39 3PZ 0.00128 0.04332 -0.00256 0.07231 0.00004 40 4XX 0.07499 0.00254 -0.02465 0.00214 -0.04597 41 4YY 0.08638 -0.00188 0.03903 0.00003 -0.00573 42 4ZZ -0.11691 -0.00053 -0.00406 -0.00123 0.03643 43 4XY 0.00580 0.00354 -0.08043 0.00060 -0.03615 44 4XZ -0.00199 0.26694 0.00967 0.46699 0.01171 45 4YZ 0.00071 -0.05910 -0.00163 -0.07535 0.00243 46 4 C 1S 0.00690 -0.00135 0.02359 -0.00064 0.03026 47 2S -0.01871 -0.02963 0.47998 -0.01590 0.63347 48 2PX 0.15088 0.00658 0.00228 0.00913 -0.37612 49 2PY 0.07278 0.01158 -0.29812 0.00075 0.01091 50 2PZ 0.00042 0.04934 0.00131 0.02672 0.00289 51 3S -1.47753 0.09793 -2.03915 0.04036 -2.57045 52 3PX 0.76327 -0.09741 1.69008 -0.03060 2.22970 53 3PY 2.26666 -0.03621 1.15039 -0.02258 0.99764 54 3PZ -0.00340 -0.01321 0.00131 -0.09014 -0.00213 55 4XX 0.02579 0.00079 -0.03529 -0.00169 0.05755 56 4YY 0.02383 -0.00242 0.06682 0.00060 -0.01880 57 4ZZ -0.08152 0.00050 -0.00817 0.00060 -0.02387 58 4XY -0.02283 0.00168 -0.02712 0.00099 -0.04440 59 4XZ -0.00022 0.20842 0.00954 -0.11071 0.01262 60 4YZ -0.00232 0.17164 0.00552 0.21549 0.00983 61 5 C 1S 0.02250 0.00220 -0.04648 -0.00044 0.00475 62 2S 0.43953 0.03403 -0.63449 -0.00597 0.03943 63 2PX 0.03406 0.00014 -0.03075 -0.00102 0.01344 64 2PY 0.23244 0.00180 0.05447 0.00059 -0.02952 65 2PZ -0.00134 -0.01935 0.00002 -0.02821 0.00460 66 3S -0.41981 -0.18797 3.66757 0.06067 -0.30282 67 3PX -0.16976 -0.03612 0.89584 -0.02004 1.18230 68 3PY -3.87869 -0.00174 -0.94775 -0.03871 0.70404 69 3PZ 0.00369 0.14419 0.00417 0.02949 -0.00206 70 4XX 0.06219 -0.00051 -0.02705 -0.00049 0.05007 71 4YY 0.09255 0.00323 -0.03116 0.00088 -0.04621 72 4ZZ -0.11519 -0.00145 0.04018 -0.00035 -0.00481 73 4XY -0.02119 0.00068 -0.00769 0.00274 -0.07921 74 4XZ -0.00210 -0.11957 -0.00625 0.22465 -0.00045 75 4YZ -0.00423 0.32527 0.01150 -0.06325 0.03213 76 6 C 1S 0.01461 0.00000 0.01253 0.00111 -0.03557 77 2S 0.05567 -0.00040 0.26759 0.02103 -0.72881 78 2PX -0.19114 0.00161 0.03270 0.00967 -0.33140 79 2PY 0.04394 0.01009 -0.39331 0.00383 -0.06964 80 2PZ -0.00009 0.06599 0.00119 -0.02601 -0.00027 81 3S -2.91983 -0.00311 -0.91799 -0.10420 3.10824 82 3PX -2.22093 -0.00810 -0.70051 -0.10785 2.92070 83 3PY 0.36111 0.00204 0.98991 -0.00336 -0.21472 84 3PZ 0.00017 -0.08971 -0.00139 0.08109 0.00201 85 4XX 0.03721 0.00084 -0.04368 -0.00059 0.01163 86 4YY 0.02083 -0.00076 0.05359 0.00167 -0.05342 87 4ZZ -0.08041 -0.00022 -0.00201 -0.00063 0.02328 88 4XY -0.01905 0.00169 -0.04692 0.00170 -0.04654 89 4XZ 0.00163 -0.24616 -0.00777 0.04542 -0.00736 90 4YZ 0.00436 0.03252 0.00154 -0.10327 -0.02072 91 7 H 1S -0.50550 -0.01469 0.43258 -0.00355 -0.06350 92 2S -0.50135 -0.03248 0.89391 -0.00063 -0.13094 93 8 H 1S -0.48725 0.01106 -0.28464 0.00575 -0.33102 94 2S -0.60125 0.02880 -0.61538 0.00975 -0.59698 95 9 H 1S -0.39182 -0.00135 -0.14667 -0.01601 0.44024 96 2S -0.58786 -0.00301 -0.24605 -0.02781 0.75698 97 10 C 1S -0.06723 0.00195 -0.03525 0.00102 -0.05400 98 2S -0.82584 0.03428 -0.65055 0.01958 -0.91974 99 2PX 0.03666 0.00371 -0.10418 0.00195 -0.07379 100 2PY 0.05021 0.00282 -0.10228 0.00681 -0.16665 101 2PZ -0.00414 -0.03464 -0.00117 0.07345 0.00796 102 3S 4.09663 -0.09113 1.14688 -0.01937 2.07725 103 3PX 0.96164 -0.02121 0.18096 0.00973 0.10512 104 3PY 0.51056 -0.00304 0.03095 -0.00920 0.40413 105 3PZ 0.01538 -0.17866 -0.00946 0.00956 0.00039 106 4XX -0.03987 0.00651 -0.05747 -0.00230 -0.03768 107 4YY 0.02021 0.00405 -0.01398 -0.00280 -0.00159 108 4ZZ -0.08641 -0.00708 0.00491 0.00719 -0.05308 109 4XY 0.07851 -0.00803 0.01040 0.00518 0.00884 110 4XZ 0.00007 0.04235 0.00019 -0.04900 -0.00644 111 4YZ 0.00486 0.30574 0.01217 -0.24832 -0.02913 112 11 H 1S -0.29183 0.00986 -0.10797 0.00109 -0.18333 113 2S -0.47188 0.01868 -0.19218 -0.00102 -0.19322 114 12 H 1S -0.21315 0.09539 -0.13614 -0.06505 -0.22164 115 2S -0.22217 0.02582 -0.16319 0.05768 -0.28687 116 13 H 1S -0.21545 -0.08406 -0.14381 0.07675 -0.20564 117 2S -0.20857 -0.01057 -0.16770 -0.04399 -0.29501 118 14 C 1S -0.06126 -0.00010 -0.02428 -0.00224 0.06494 119 2S -0.75182 -0.00075 -0.40141 -0.03581 1.10360 120 2PX -0.03812 -0.00153 0.06681 0.00372 -0.18194 121 2PY -0.00424 -0.00409 0.04822 -0.00187 0.11649 122 2PZ 0.00208 -0.01615 -0.00032 -0.11513 -0.00226 123 3S 3.45648 0.00727 1.12603 0.10607 -2.46522 124 3PX -0.86823 0.00188 -0.32201 -0.02197 0.37178 125 3PY -0.01757 0.00581 -0.13357 0.00425 -0.28549 126 3PZ -0.00692 -0.16200 -0.00471 -0.09374 -0.00354 127 4XX 0.02027 0.00021 -0.00407 -0.00011 0.03366 128 4YY -0.03918 -0.00275 -0.03882 -0.00825 0.02632 129 4ZZ -0.08334 0.00225 0.00526 0.00479 0.05089 130 4XY -0.05227 -0.00219 -0.01471 -0.00418 0.03209 131 4XZ 0.00131 -0.14710 -0.00523 -0.31983 -0.00647 132 4YZ -0.00216 0.18767 0.00534 0.35177 0.00777 133 15 H 1S -0.24350 -0.00173 -0.08308 -0.01008 0.21607 134 2S -0.41257 -0.00120 -0.17396 -0.01244 0.24094 135 16 H 1S -0.20042 -0.07137 -0.08975 -0.14280 0.25264 136 2S -0.20343 -0.02914 -0.07198 0.03672 0.33771 137 17 H 1S -0.20198 0.07170 -0.08548 0.12882 0.25930 138 2S -0.19614 0.02607 -0.07117 -0.05804 0.33527 139 18 C 1S -0.06270 -0.00274 0.07118 0.00013 -0.01031 140 2S -0.73525 -0.04426 1.21250 0.00460 -0.18799 141 2PX 0.04104 -0.00220 0.02071 0.00063 0.00536 142 2PY -0.08890 0.00424 -0.21845 -0.00117 0.05463 143 2PZ 0.00301 -0.03930 -0.00137 0.04366 -0.00695 144 3S 4.11567 0.13304 -2.76945 -0.00223 0.26080 145 3PX 0.61588 0.01803 -0.08380 0.00229 -0.28310 146 3PY -0.94068 -0.02425 0.47402 -0.00159 -0.08715 147 3PZ -0.01202 -0.19914 -0.00939 -0.04285 -0.00452 148 4XX -0.07578 -0.01063 0.07226 0.00201 0.02789 149 4YY 0.07855 0.00120 0.01111 -0.00010 -0.01873 150 4ZZ -0.09599 0.00481 0.04324 -0.00159 -0.02933 151 4XY -0.01399 -0.00286 -0.01870 0.00095 -0.00657 152 4XZ 0.00152 -0.11725 -0.00486 0.05352 -0.00973 153 4YZ 0.00386 -0.30410 -0.01109 0.12325 -0.02909 154 19 H 1S -0.28319 -0.01201 0.23573 0.00147 -0.02694 155 2S -0.48472 -0.02093 0.32982 0.00251 0.04529 156 20 H 1S -0.19841 -0.10777 0.27286 0.02822 -0.05645 157 2S -0.19448 -0.03130 0.35064 -0.04539 -0.09204 158 21 H 1S -0.19995 0.09019 0.28094 -0.02830 -0.03928 159 2S -0.18481 0.00959 0.35377 0.04879 -0.09563 106 107 108 109 110 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.41263 1.50698 1.51232 1.54694 1.57680 1 1 C 1S -0.00212 -0.00009 -0.00004 -0.00548 0.00320 2 2S -0.02332 -0.00117 -0.00040 0.07555 -0.13238 3 2PX -0.00674 -0.00121 -0.00053 0.50042 -0.16862 4 2PY -0.00165 -0.00019 -0.00217 0.16768 -0.55465 5 2PZ -0.05316 -0.00502 0.00136 -0.00081 0.00088 6 3S 0.18909 0.00712 0.00169 0.42729 -0.06881 7 3PX 0.07241 -0.00002 0.01863 -2.88507 3.19206 8 3PY 0.10088 0.01360 0.00927 -3.45211 4.11635 9 3PZ -0.01776 0.14473 0.05928 0.00150 -0.00052 10 4XX -0.00510 -0.00045 0.00000 0.02003 0.02047 11 4YY 0.00294 0.00012 -0.00043 0.00461 -0.04864 12 4ZZ 0.00193 0.00035 0.00042 -0.01801 0.01499 13 4XY 0.00034 -0.00001 0.00025 -0.03815 0.02832 14 4XZ 0.20087 0.26179 -0.11319 0.00170 -0.00055 15 4YZ 0.33156 -0.20604 0.29380 -0.00042 -0.00254 16 2 C 1S -0.00035 -0.00012 0.00021 0.00729 0.01700 17 2S -0.00987 -0.00255 0.00356 0.15946 0.36587 18 2PX 0.02241 0.00044 0.00068 -0.09170 0.05533 19 2PY 0.00176 -0.00010 0.00124 -0.01444 0.01602 20 2PZ -0.03242 -0.14367 0.03423 0.00053 -0.00084 21 3S 0.02136 0.01460 -0.02516 -0.95241 -2.27265 22 3PX -0.00552 -0.00680 0.00465 0.94427 0.42443 23 3PY 0.00033 0.01088 -0.02454 -1.04506 -3.11690 24 3PZ 0.03881 -0.09165 0.01852 -0.00286 0.00226 25 4XX -0.00269 -0.00022 0.00018 0.02176 0.01594 26 4YY 0.00158 0.00006 -0.00008 -0.01139 -0.00282 27 4ZZ 0.00048 0.00020 0.00005 -0.01282 -0.01699 28 4XY 0.00531 0.00016 0.00042 -0.01505 0.00983 29 4XZ -0.09413 -0.05159 0.28660 -0.00098 -0.00012 30 4YZ 0.14817 0.43985 -0.03347 0.00259 -0.00031 31 3 C 1S 0.00292 0.00015 0.00005 0.00600 0.00244 32 2S 0.04068 0.00340 0.00051 -0.14662 -0.02719 33 2PX -0.00583 -0.00261 0.00160 0.68467 0.03664 34 2PY -0.00242 0.00143 -0.00154 -0.16657 -0.35923 35 2PZ -0.00788 -0.00268 0.00454 -0.00076 0.00064 36 3S -0.18890 -0.01256 -0.00459 -0.40779 -0.13538 37 3PX 0.05705 0.02767 -0.01921 -6.52526 -1.28114 38 3PY 0.00352 -0.01328 -0.00211 2.29926 0.23437 39 3PZ -0.02346 0.09611 -0.12485 0.00180 -0.00157 40 4XX 0.00291 -0.00002 0.00030 0.03598 0.02086 41 4YY 0.00155 -0.00017 -0.00060 -0.06101 -0.01915 42 4ZZ -0.00323 0.00032 0.00030 0.00958 -0.00697 43 4XY 0.00311 -0.00005 0.00028 -0.00681 0.01443 44 4XZ -0.06631 -0.08361 0.10299 -0.00127 -0.00042 45 4YZ 0.09992 -0.42651 -0.16038 -0.00078 0.00000 46 4 C 1S -0.00209 -0.00017 -0.00019 0.01186 -0.01470 47 2S -0.04587 -0.00321 -0.00353 0.23620 -0.31145 48 2PX 0.02904 0.00146 -0.00048 0.00043 -0.02734 49 2PY -0.00215 -0.00068 0.00165 0.00967 0.04815 50 2PZ 0.02301 0.10971 0.11348 0.00042 -0.00072 51 3S 0.17092 0.02036 0.02246 -1.73527 1.88908 52 3PX -0.15598 -0.00952 -0.00849 1.22672 -1.55973 53 3PY -0.03351 -0.00550 -0.01479 1.81190 -2.05892 54 3PZ -0.01827 0.03350 0.04510 -0.00248 0.00296 55 4XX -0.00429 -0.00056 0.00056 0.04352 0.00676 56 4YY 0.00144 0.00052 -0.00048 -0.01819 -0.00452 57 4ZZ 0.00163 0.00012 -0.00008 -0.01684 0.00041 58 4XY 0.00246 0.00016 0.00032 0.01001 0.02182 59 4XZ 0.17876 0.08340 0.36066 -0.00060 -0.00011 60 4YZ -0.00604 0.43018 0.12401 0.00040 0.00049 61 5 C 1S 0.00003 -0.00001 0.00005 0.00081 -0.00486 62 2S 0.00591 -0.00003 0.00162 0.06487 0.15321 63 2PX -0.00008 -0.00097 0.00136 0.40028 0.01608 64 2PY 0.00492 0.00177 -0.00361 -0.14035 -0.66470 65 2PZ 0.06303 -0.00023 0.00108 -0.00046 0.00087 66 3S 0.00900 -0.00023 -0.00260 -0.06905 0.14974 67 3PX -0.09236 -0.00272 -0.01628 -1.06383 -1.15706 68 3PY -0.10275 -0.01926 0.03606 2.08814 6.35444 69 3PZ 0.01361 -0.14415 -0.02100 0.00159 -0.00084 70 4XX -0.00372 -0.00064 0.00002 0.03107 0.03256 71 4YY 0.00439 0.00019 -0.00009 -0.00468 0.01074 72 4ZZ -0.00006 0.00048 0.00017 -0.02470 -0.03006 73 4XY 0.00523 0.00026 0.00024 -0.02349 0.05080 74 4XZ -0.06624 -0.11904 -0.37234 0.00030 0.00068 75 4YZ 0.41252 0.06934 -0.19399 0.00074 0.00208 76 6 C 1S 0.00270 0.00024 -0.00007 -0.01956 -0.00303 77 2S 0.05063 0.00414 -0.00141 -0.39285 -0.05772 78 2PX 0.02254 0.00128 0.00033 -0.01059 -0.00653 79 2PY 0.00543 0.00004 0.00105 0.03903 -0.03381 80 2PZ 0.00105 0.04868 -0.16066 0.00081 -0.00041 81 3S -0.26696 -0.02750 0.00884 2.63887 0.39286 82 3PX -0.24423 -0.02079 0.00685 3.12580 0.71093 83 3PY 0.02364 0.00669 -0.00963 -1.23341 0.46939 84 3PZ -0.01046 0.00818 -0.01870 -0.00227 0.00243 85 4XX -0.00108 -0.00020 0.00024 -0.00175 0.01387 86 4YY 0.00391 0.00015 -0.00017 -0.00784 -0.01251 87 4ZZ -0.00140 0.00014 -0.00009 -0.00230 -0.00436 88 4XY 0.00336 0.00033 0.00036 -0.01392 0.02636 89 4XZ -0.07441 -0.07336 0.52549 -0.00075 -0.00416 90 4YZ -0.26774 0.32724 -0.05039 0.00021 0.00132 91 7 H 1S -0.00149 0.00184 -0.00382 -0.20828 -0.51904 92 2S 0.00079 0.00293 -0.00708 -0.36426 -0.90797 93 8 H 1S 0.01793 0.00102 0.00234 -0.33322 0.41976 94 2S 0.03414 0.00201 0.00376 -0.67954 0.72780 95 9 H 1S -0.03806 -0.00293 0.00136 0.51324 0.08669 96 2S -0.06363 -0.00545 0.00261 1.02044 0.17788 97 10 C 1S 0.00316 0.00009 -0.00002 0.06729 -0.08349 98 2S 0.05771 0.00337 0.00257 0.65255 -0.80815 99 2PX 0.00732 0.00033 0.00079 -0.09013 0.15931 100 2PY 0.01316 0.00060 0.00096 -0.11628 0.06700 101 2PZ 0.08339 -0.00474 0.00112 0.00070 -0.00062 102 3S -0.09124 -0.00314 0.00629 -4.34838 5.10963 103 3PX 0.00689 0.00541 0.00093 -1.08224 1.11139 104 3PY -0.02153 -0.00281 0.00535 -0.89138 1.11862 105 3PZ 0.08950 -0.07073 0.06684 -0.00800 0.00619 106 4XX -0.00255 -0.00005 -0.00115 0.01992 -0.05222 107 4YY -0.00369 -0.00040 -0.00073 -0.01493 0.04936 108 4ZZ 0.01204 0.00053 0.00182 0.04859 -0.06517 109 4XY 0.00745 0.00041 0.00186 -0.07619 0.08190 110 4XZ -0.09014 0.02499 -0.03598 0.00040 0.00042 111 4YZ -0.35358 -0.04196 -0.05072 -0.00181 0.00172 112 11 H 1S 0.00748 -0.00129 0.00078 0.23525 -0.29163 113 2S 0.00723 0.00028 0.00074 0.26047 -0.26715 114 12 H 1S -0.09267 0.03091 -0.03713 0.21662 -0.26955 115 2S 0.03708 0.01400 -0.02320 0.16285 -0.24597 116 13 H 1S 0.12227 -0.02884 0.03607 0.21554 -0.27018 117 2S -0.00152 -0.00944 0.02560 0.15911 -0.24204 118 14 C 1S -0.00509 0.00018 -0.00023 -0.10501 -0.02461 119 2S -0.08330 0.00009 -0.00114 -1.01340 -0.26178 120 2PX 0.01331 0.00137 -0.00060 -0.22036 -0.03941 121 2PY -0.00852 -0.00045 0.00019 0.03967 -0.02911 122 2PZ 0.01212 -0.00702 -0.00354 0.00051 0.00020 123 3S 0.19428 -0.01659 0.01476 6.69415 1.44302 124 3PX -0.03168 0.00703 -0.00553 -2.06600 -0.38856 125 3PY 0.02375 0.00268 0.00298 0.42855 0.16567 126 3PZ 0.05368 -0.09072 -0.02350 -0.00617 -0.00045 127 4XX -0.00295 -0.00048 0.00045 0.07037 0.01819 128 4YY -0.00075 -0.00022 -0.00149 -0.06644 -0.00530 129 4ZZ -0.00486 0.00081 0.00076 -0.09148 -0.03525 130 4XY -0.00189 -0.00025 -0.00039 -0.09221 -0.01683 131 4XZ 0.06323 -0.03136 -0.06119 0.00062 0.00084 132 4YZ -0.05619 -0.02750 0.05244 -0.00106 -0.00027 133 15 H 1S -0.01631 0.00174 -0.00074 -0.37259 -0.09120 134 2S -0.01638 0.00145 -0.00003 -0.38614 -0.06950 135 16 H 1S 0.00519 -0.04534 -0.02396 -0.33619 -0.08074 136 2S -0.00815 -0.01918 -0.01229 -0.27901 -0.09247 137 17 H 1S -0.04567 0.04529 0.02217 -0.33546 -0.08097 138 2S -0.04203 0.01836 0.01249 -0.27585 -0.09192 139 18 C 1S 0.00020 -0.00008 0.00033 0.02888 0.10310 140 2S 0.00736 0.00164 0.00169 0.24197 0.99908 141 2PX 0.00055 0.00011 -0.00026 0.04254 -0.09986 142 2PY -0.00587 -0.00092 0.00186 0.10383 0.17915 143 2PZ -0.10034 0.00833 0.00547 -0.00044 -0.00048 144 3S 0.02861 0.00742 -0.02775 -1.95981 -6.34423 145 3PX 0.02886 0.00436 0.00034 -0.27204 -0.53177 146 3PY -0.00482 -0.00423 0.00993 0.62466 1.91040 147 3PZ -0.07356 0.01178 0.09047 0.00241 0.00545 148 4XX -0.01151 -0.00166 0.00186 0.01593 0.10174 149 4YY 0.00293 0.00042 -0.00080 -0.00754 -0.09471 150 4ZZ 0.00945 0.00112 -0.00081 0.01030 0.07484 151 4XY -0.00248 -0.00035 0.00047 0.03282 0.00190 152 4XZ -0.11350 -0.02843 -0.02613 -0.00064 -0.00050 153 4YZ -0.39501 -0.04279 0.04488 -0.00107 -0.00123 154 19 H 1S -0.00285 -0.00093 0.00006 0.09103 0.35576 155 2S -0.00903 -0.00001 0.00123 0.10684 0.32752 156 20 H 1S -0.11488 0.00657 0.04943 0.09123 0.33482 157 2S 0.04095 -0.00855 0.02508 0.04358 0.29164 158 21 H 1S 0.12157 -0.00659 -0.04637 0.09116 0.33526 159 2S -0.03195 0.01195 -0.02380 0.04263 0.28831 111 112 113 114 115 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.78330 1.82177 1.84319 1.86535 1.87403 1 1 C 1S 0.01892 -0.00345 0.01868 0.01041 0.00552 2 2S 0.35407 -0.10779 0.05933 0.42128 -0.21968 3 2PX 0.13981 0.16154 0.29482 -0.11093 0.02930 4 2PY 0.15832 -0.22845 0.04282 -0.08543 0.30530 5 2PZ 0.00010 0.00007 -0.00027 -0.00002 -0.00051 6 3S -2.46728 1.15423 -4.64691 -3.27856 -0.31622 7 3PX -1.34840 -0.34939 -4.70770 -0.35653 -0.80268 8 3PY -1.57983 2.10342 -2.96191 -0.50965 -2.94875 9 3PZ 0.00286 0.00157 -0.00840 -0.00752 0.00127 10 4XX -0.05404 -0.28577 -0.01623 -0.08441 0.15372 11 4YY -0.03755 0.29722 0.23493 -0.03355 0.02499 12 4ZZ 0.13245 0.00570 -0.33914 0.07255 -0.20896 13 4XY 0.32395 0.04149 0.13156 -0.29969 0.29290 14 4XZ -0.00110 -0.00028 0.00225 0.00158 -0.00021 15 4YZ -0.00121 -0.00069 0.00283 0.00264 0.00016 16 2 C 1S -0.01625 0.01101 -0.06152 -0.01152 -0.01184 17 2S 0.00289 0.14839 -0.70098 -0.30948 -0.21524 18 2PX -0.01849 -0.28201 -0.00644 0.01907 -0.12303 19 2PY 0.00319 -0.06987 -0.05437 -0.00737 -0.04498 20 2PZ 0.00006 -0.00023 -0.00025 -0.00043 0.00076 21 3S 2.14070 -1.43864 7.83098 1.43761 1.46908 22 3PX -0.43393 -0.55806 -1.28903 -1.04068 1.07765 23 3PY 1.43575 -1.18384 4.31436 1.38916 1.48794 24 3PZ -0.00076 0.00066 0.00174 0.00250 -0.00372 25 4XX -0.25140 -0.13670 -0.05535 0.08542 0.09825 26 4YY 0.18384 0.10584 0.29593 -0.13304 -0.09481 27 4ZZ 0.17212 0.02979 -0.21466 0.00755 -0.01954 28 4XY -0.13443 0.26099 -0.01872 0.21504 -0.02342 29 4XZ 0.00161 0.00085 -0.00490 -0.00422 -0.00242 30 4YZ -0.00047 -0.00105 0.00218 0.00122 -0.00099 31 3 C 1S 0.01807 -0.00519 0.01921 0.00946 0.00715 32 2S 0.33820 -0.00363 0.06558 0.17476 0.48684 33 2PX -0.18643 0.12586 -0.29831 0.00183 0.19488 34 2PY 0.07958 0.21313 0.03760 0.28145 -0.15729 35 2PZ -0.00004 0.00015 0.00016 0.00024 -0.00013 36 3S -2.43583 1.00602 -4.52049 -2.16661 -3.04920 37 3PX 1.84719 -1.57190 5.91780 1.63075 -0.09803 38 3PY -0.84794 -1.35846 -0.76728 -2.02701 1.13608 39 3PZ -0.00164 -0.00033 0.00409 0.00304 0.00747 40 4XX 0.19780 0.06151 0.23950 0.05580 -0.41641 41 4YY -0.29451 -0.12532 0.00440 -0.03546 0.25055 42 4ZZ 0.13785 0.08840 -0.36261 -0.06209 0.12803 43 4XY -0.14484 0.32381 -0.08809 0.15749 0.17784 44 4XZ -0.00095 -0.00021 0.00222 0.00127 0.00240 45 4YZ -0.00009 -0.00038 0.00223 0.00124 0.00041 46 4 C 1S -0.01868 0.01241 -0.04839 -0.02922 -0.00499 47 2S -0.01813 0.12080 -0.69352 -0.25623 -0.20241 48 2PX 0.00595 0.17575 0.09084 -0.03664 -0.10002 49 2PY -0.02202 -0.21898 0.02556 0.05604 0.12942 50 2PZ -0.00019 -0.00013 0.00033 0.00005 0.00040 51 3S 2.51781 -1.48210 6.05293 3.86991 0.33335 52 3PX -0.94123 1.28316 -3.49158 -0.80929 -0.45800 53 3PY -1.26539 -0.11244 -2.58383 -1.74991 -1.00047 54 3PZ 0.00243 0.00042 -0.00367 -0.00182 -0.00471 55 4XX -0.03030 0.23382 0.14553 0.21217 0.03497 56 4YY -0.04409 -0.30044 0.05130 -0.04288 -0.04599 57 4ZZ 0.18126 0.06054 -0.22067 -0.12221 -0.02409 58 4XY 0.28600 -0.07356 0.02519 0.22521 -0.16455 59 4XZ -0.00152 -0.00041 0.00585 0.00283 0.00399 60 4YZ -0.00124 -0.00024 0.00450 0.00267 0.00406 61 5 C 1S 0.01963 -0.00449 0.01647 0.00379 0.00448 62 2S 0.38180 0.02161 0.20875 -0.40874 -0.13437 63 2PX 0.02520 -0.32892 0.00728 0.08470 -0.14026 64 2PY -0.22598 -0.04399 -0.06793 -0.26362 -0.17777 65 2PZ 0.00001 0.00011 0.00002 0.00029 0.00007 66 3S -2.50278 0.97753 -5.29210 -0.34992 -0.75526 67 3PX -0.20618 2.26238 -1.56125 -1.30557 0.40996 68 3PY 2.20731 -0.36902 3.97286 3.05438 2.14225 69 3PZ -0.00280 -0.00169 0.00980 0.00330 0.00510 70 4XX -0.28285 0.17129 0.13892 -0.14435 -0.03841 71 4YY 0.18969 -0.23583 -0.04370 0.42948 0.15972 72 4ZZ 0.13491 0.09091 -0.21604 -0.33544 -0.15416 73 4XY -0.17686 -0.28286 0.01599 -0.19457 -0.12695 74 4XZ 0.00025 0.00011 0.00091 0.00085 0.00111 75 4YZ -0.00133 -0.00031 0.00384 0.00086 0.00151 76 6 C 1S -0.02148 0.00876 -0.04109 -0.01713 -0.02429 77 2S -0.04071 0.13298 -0.65498 -0.26352 -0.18983 78 2PX 0.01237 0.07969 -0.08776 -0.00132 -0.02930 79 2PY 0.01202 0.24661 0.01889 0.17741 -0.04787 80 2PZ -0.00004 0.00021 0.00028 -0.00033 0.00032 81 3S 2.93585 -1.10925 4.96843 2.11834 3.49212 82 3PX 1.58259 -0.60519 4.01268 1.31561 1.25414 83 3PY -0.35677 1.24331 -0.75769 -1.20498 -0.46097 84 3PZ -0.00050 -0.00058 -0.00125 0.00121 -0.00234 85 4XX 0.17321 -0.16002 0.05488 0.08489 0.29927 86 4YY -0.25272 0.12512 0.15258 0.02709 -0.11597 87 4ZZ 0.18786 0.04024 -0.24215 -0.11481 -0.12543 88 4XY -0.15496 -0.28065 -0.08799 -0.02971 -0.14123 89 4XZ 0.00012 0.00046 -0.00046 -0.00079 -0.00104 90 4YZ 0.00145 0.00068 -0.00523 -0.00296 -0.00104 91 7 H 1S -0.10261 -0.06364 0.04110 0.37087 0.17030 92 2S 0.43189 -0.23271 1.03104 0.34119 0.24849 93 8 H 1S -0.11057 0.05909 0.22831 -0.16726 0.28976 94 2S 0.41808 -0.23951 1.06650 0.41375 0.24930 95 9 H 1S -0.12671 -0.06180 0.25846 0.03847 -0.28855 96 2S 0.40848 -0.23726 1.07141 0.42514 0.31170 97 10 C 1S 0.01397 -0.00950 0.03976 -0.02297 0.04067 98 2S -0.22672 -0.15159 0.07524 0.09009 0.01942 99 2PX -0.11568 -0.00281 -0.16721 0.09971 -0.17593 100 2PY -0.11893 0.01771 -0.15684 0.13141 -0.16490 101 2PZ -0.00010 0.00007 -0.00013 -0.00062 0.00037 102 3S -0.50077 0.85281 -2.76429 0.35980 -1.92721 103 3PX -0.18092 0.39207 -0.42290 0.07311 -0.58578 104 3PY -0.01176 -0.05453 -0.85163 -0.09039 -0.09304 105 3PZ -0.00662 -0.00109 0.00320 0.01206 -0.00694 106 4XX 0.01346 0.15347 0.22812 -0.10330 -0.08035 107 4YY 0.02137 -0.10784 -0.03195 -0.01063 0.10366 108 4ZZ -0.01732 -0.04743 -0.18922 0.12163 -0.02391 109 4XY 0.15818 0.01426 0.07210 -0.19349 0.26585 110 4XZ 0.00015 0.00225 0.00430 -0.00343 -0.00368 111 4YZ -0.00064 -0.00261 0.00199 0.00596 0.00572 112 11 H 1S 0.10224 -0.00485 0.12858 -0.14246 0.21190 113 2S -0.00122 -0.15554 -0.03028 -0.06461 0.22816 114 12 H 1S 0.03718 -0.04023 0.18336 -0.09113 0.16145 115 2S -0.06244 -0.01198 0.07637 0.01353 -0.02246 116 13 H 1S 0.03363 -0.04056 0.18746 -0.08545 0.16072 117 2S -0.06486 -0.01629 0.07357 0.02177 -0.02429 118 14 C 1S 0.01487 -0.00738 0.04537 0.01149 -0.03929 119 2S -0.19969 0.06986 0.07535 0.10521 0.06259 120 2PX 0.15185 -0.06914 0.26462 0.04419 -0.23662 121 2PY -0.04080 -0.00336 -0.07847 0.00052 0.06704 122 2PZ 0.00005 0.00001 0.00005 0.00020 0.00061 123 3S -0.52447 0.42386 -3.13242 -1.09222 1.10766 124 3PX 0.16926 -0.09022 0.91306 0.38710 -0.25312 125 3PY 0.09827 0.37875 -0.43580 0.13008 -0.31235 126 3PZ 0.00345 -0.00034 -0.00044 -0.00220 -0.01005 127 4XX 0.12004 -0.13332 0.24301 -0.06330 -0.24618 128 4YY -0.10010 0.05065 0.00630 0.02786 0.21279 129 4ZZ -0.00239 0.07849 -0.24203 0.04134 0.04153 130 4XY -0.10460 -0.12850 0.11422 -0.07907 0.24344 131 4XZ -0.00029 -0.00041 0.00333 0.00095 0.00286 132 4YZ -0.00018 -0.00188 0.00249 -0.00357 -0.00090 133 15 H 1S 0.10338 -0.04715 0.13490 0.01684 -0.25619 134 2S 0.00909 0.12582 0.02908 0.13873 -0.20058 135 16 H 1S 0.03988 -0.03192 0.21119 0.04920 -0.14489 136 2S -0.05967 -0.01517 0.07641 0.00232 0.04379 137 17 H 1S 0.03803 -0.03223 0.21204 0.05017 -0.14154 138 2S -0.06080 -0.01298 0.07482 0.00548 0.04888 139 18 C 1S 0.01489 -0.00378 0.01524 0.04972 0.02588 140 2S -0.21670 0.10152 0.13312 -0.04908 0.02378 141 2PX -0.04312 0.02984 -0.01710 -0.07366 -0.03957 142 2PY 0.16557 -0.04991 0.05770 0.31835 0.14049 143 2PZ 0.00004 -0.00002 0.00041 -0.00026 0.00001 144 3S -0.58650 0.21148 -1.81390 -2.27321 -1.29691 145 3PX -0.19292 -0.36522 0.04006 -0.11499 -0.30063 146 3PY 0.10581 -0.23591 0.69741 0.57974 0.27892 147 3PZ 0.00549 0.00035 -0.00842 0.00388 -0.00095 148 4XX -0.12409 -0.13083 0.17140 0.01854 -0.13049 149 4YY 0.14371 0.02114 -0.03880 0.24643 0.15919 150 4ZZ -0.00214 0.10649 -0.12488 -0.26796 -0.02739 151 4XY -0.06042 0.17828 -0.02688 -0.25570 -0.01346 152 4XZ 0.00039 0.00368 -0.00155 -0.00457 0.00437 153 4YZ -0.00034 0.00032 0.00386 0.00320 0.00490 154 19 H 1S 0.10672 -0.03277 -0.01555 0.21327 0.11703 155 2S 0.02530 0.17613 -0.05301 0.07701 0.13812 156 20 H 1S 0.03878 -0.02055 0.09532 0.22439 0.11011 157 2S -0.06247 -0.01751 0.06777 0.03074 -0.01921 158 21 H 1S 0.03596 -0.02131 0.09980 0.22376 0.11149 159 2S -0.06414 -0.01384 0.07061 0.02510 -0.01744 116 117 118 119 120 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.88486 1.89969 1.90149 1.91337 1.92160 1 1 C 1S 0.00042 0.00060 -0.00857 -0.00086 0.00752 2 2S 0.01050 0.01787 -0.31684 -0.02166 0.26915 3 2PX 0.00042 -0.00300 0.00764 0.00491 0.00485 4 2PY -0.00086 0.00392 -0.07059 -0.00855 0.03682 5 2PZ -0.00829 -0.02796 -0.00131 0.03383 0.00175 6 3S -0.02762 -0.02090 -0.10295 0.12136 -1.10319 7 3PX -0.01556 0.06955 -1.88142 0.01777 -1.60853 8 3PY 0.02074 -0.05997 1.63520 0.11878 0.17642 9 3PZ 0.64026 -0.24207 -0.01861 0.49796 0.01631 10 4XX -0.00222 0.00029 0.03917 -0.00692 0.00809 11 4YY -0.00202 -0.00812 0.11181 0.00980 -0.03415 12 4ZZ 0.00458 0.01020 -0.18434 -0.00147 -0.00759 13 4XY -0.00092 -0.00211 0.01336 0.00658 -0.11993 14 4XZ -0.01106 -0.04163 0.00430 -0.16888 -0.00560 15 4YZ -0.13737 0.14473 0.00274 0.01193 -0.00052 16 2 C 1S -0.00007 0.00065 -0.00720 0.00054 -0.01731 17 2S 0.00048 0.00490 -0.11918 0.01600 -0.12161 18 2PX -0.00034 0.00497 -0.13145 -0.00668 0.02218 19 2PY 0.00087 0.00059 -0.04868 0.00391 0.04033 20 2PZ 0.05209 -0.00468 -0.00039 0.00174 -0.00037 21 3S 0.00988 -0.05801 0.94773 -0.06902 2.14358 22 3PX -0.02438 0.04358 -1.68713 0.00529 -0.70133 23 3PY -0.00830 -0.00808 0.18909 -0.08028 0.64953 24 3PZ -0.53981 0.16491 0.00461 0.02475 0.00495 25 4XX -0.00032 -0.00316 0.09458 -0.00484 0.08416 26 4YY -0.00050 0.00064 -0.07316 0.00048 -0.13233 27 4ZZ 0.00116 0.00391 -0.02121 0.00510 0.04553 28 4XY -0.00043 0.00128 -0.14777 0.00274 -0.09979 29 4XZ 0.12553 -0.18672 -0.01158 0.38238 0.01832 30 4YZ -0.51956 0.26180 0.00110 0.17955 0.01015 31 3 C 1S -0.00037 0.00005 0.01623 0.00000 -0.00174 32 2S -0.00875 -0.00629 0.40785 0.01370 -0.13155 33 2PX -0.00111 0.00297 -0.05364 -0.00133 -0.02189 34 2PY -0.00019 -0.00222 0.07045 0.00328 -0.15868 35 2PZ -0.00760 -0.01178 0.00049 -0.04935 -0.00205 36 3S 0.03215 0.01593 -1.50198 0.07749 -0.77466 37 3PX 0.00119 -0.03573 0.48523 -0.05160 0.62366 38 3PY -0.00935 0.04860 -2.66849 0.00388 0.27080 39 3PZ 0.69443 0.08164 0.01269 -0.46743 -0.02749 40 4XX 0.00226 0.00217 -0.06153 -0.00496 -0.01981 41 4YY 0.00129 -0.00237 -0.05448 -0.00331 0.11356 42 4ZZ -0.00379 0.00185 0.11322 0.01023 -0.12611 43 4XY -0.00187 -0.00260 0.05689 0.00413 -0.15936 44 4XZ 0.09121 0.04348 0.00342 -0.12324 -0.00588 45 4YZ -0.10213 0.19271 0.00431 0.01136 0.00002 46 4 C 1S 0.00010 0.00079 -0.01704 -0.00006 0.00794 47 2S 0.00010 0.00425 -0.07523 0.01637 -0.23826 48 2PX 0.00231 0.00409 -0.05657 -0.00742 0.12120 49 2PY 0.00082 0.00033 -0.11819 -0.00177 0.08789 50 2PZ 0.04056 0.02920 0.00108 -0.00293 -0.00128 51 3S -0.02232 -0.08986 2.79915 -0.00506 -1.34382 52 3PX 0.00811 0.01338 0.35394 0.01800 0.42732 53 3PY -0.00334 0.01616 -1.37244 0.08075 -1.30590 54 3PZ -0.38406 -0.38297 -0.01326 0.13361 0.01333 55 4XX -0.00011 0.00138 -0.17542 -0.00212 0.01986 56 4YY 0.00288 -0.00191 0.07051 -0.00721 0.22912 57 4ZZ -0.00385 0.00059 0.16045 0.00847 -0.26723 58 4XY 0.00108 0.00054 -0.01344 -0.00218 0.05349 59 4XZ 0.17070 0.50385 0.01480 0.04745 -0.00065 60 4YZ 0.22848 0.15010 0.00885 -0.33335 -0.01798 61 5 C 1S -0.00020 0.00023 0.00510 -0.00155 0.00697 62 2S -0.00423 0.01065 0.05687 -0.02657 -0.02569 63 2PX -0.00029 -0.00567 0.14100 0.01040 -0.16846 64 2PY 0.00081 0.00033 -0.00095 0.00740 -0.11040 65 2PZ -0.01527 0.03183 0.00085 0.01154 0.00074 66 3S 0.01455 -0.00485 -0.83374 0.15068 -0.85568 67 3PX 0.02240 0.05474 -0.06587 -0.13653 3.09780 68 3PY -0.00590 -0.01247 0.89653 -0.14453 1.95831 69 3PZ 0.40362 0.69904 0.01415 0.27363 -0.00018 70 4XX 0.00112 0.00323 -0.07652 -0.00030 -0.00267 71 4YY 0.00008 -0.00822 0.09476 0.00731 0.01988 72 4ZZ -0.00133 0.00690 -0.03481 -0.00655 -0.02948 73 4XY -0.00042 -0.00286 0.12516 0.01077 -0.20244 74 4XZ 0.00903 0.05282 0.00571 -0.18005 -0.00588 75 4YZ 0.05789 0.17527 0.00552 0.00112 -0.00063 76 6 C 1S 0.00005 -0.00026 0.00259 0.00175 -0.01786 77 2S 0.00096 0.00526 -0.15353 0.00855 -0.09462 78 2PX 0.00163 0.00539 -0.11761 -0.01152 0.13617 79 2PY 0.00091 -0.00287 0.08115 -0.00177 0.15472 80 2PZ 0.03779 0.01558 -0.00017 0.02371 0.00045 81 3S -0.00524 0.08067 -0.82255 -0.29395 2.69276 82 3PX -0.00419 -0.01016 0.88716 -0.09337 1.21431 83 3PY 0.00974 -0.01946 1.09868 -0.02156 1.52697 84 3PZ -0.34521 -0.17825 0.00394 -0.38343 -0.01041 85 4XX -0.00070 -0.00868 0.15487 0.00727 -0.00909 86 4YY -0.00069 -0.00382 0.00360 0.00494 -0.05443 87 4ZZ 0.00176 0.01531 -0.19926 -0.01759 0.10080 88 4XY 0.00226 -0.00010 0.10920 -0.00223 0.06048 89 4XZ -0.19233 -0.22553 0.00432 -0.41881 -0.01022 90 4YZ 0.10744 -0.23258 -0.01352 0.19891 0.00850 91 7 H 1S -0.00053 -0.00007 0.04431 -0.00757 0.07278 92 2S -0.00170 -0.00154 0.13626 -0.02289 0.12268 93 8 H 1S -0.00149 0.00120 0.02941 -0.00495 0.02094 94 2S 0.00246 0.00109 -0.02385 -0.02282 0.30382 95 9 H 1S 0.00085 0.00330 0.02924 -0.00605 0.02085 96 2S -0.00341 -0.01065 0.32734 -0.00159 0.02543 97 10 C 1S -0.00020 -0.00060 0.00179 0.00049 -0.00992 98 2S 0.00283 -0.00304 -0.08793 0.00568 -0.08603 99 2PX 0.00169 0.00161 -0.02907 -0.00193 0.01924 100 2PY 0.00147 0.00086 -0.03651 0.00406 -0.03234 101 2PZ 0.03630 -0.01759 -0.00113 0.04146 0.00182 102 3S 0.00532 0.01906 0.02524 0.01819 -0.11082 103 3PX 0.00742 -0.01751 0.48188 0.03033 0.08181 104 3PY -0.00350 0.02383 -0.49267 -0.01483 -0.25496 105 3PZ -0.44615 0.23661 0.01601 -0.43120 -0.01840 106 4XX -0.00466 -0.01756 0.62196 0.01207 0.25469 107 4YY -0.00909 0.01141 -0.20483 -0.01838 -0.08727 108 4ZZ 0.01360 0.00686 -0.41958 0.00501 -0.15190 109 4XY 0.00625 -0.00351 -0.14116 0.01258 -0.21710 110 4XZ -0.05794 0.02248 0.02139 -0.07286 0.00885 111 4YZ -0.50826 0.29607 0.00032 -0.46966 -0.02647 112 11 H 1S -0.00096 0.00102 -0.10978 0.00466 -0.13189 113 2S 0.00070 0.00696 -0.26071 -0.00934 -0.07605 114 12 H 1S 0.07385 -0.06304 0.08055 0.06681 -0.01429 115 2S 0.14028 -0.05894 0.08256 0.15205 0.03198 116 13 H 1S -0.07576 0.05226 0.08358 -0.06181 -0.02258 117 2S -0.13898 0.05153 0.08224 -0.14258 0.01524 118 14 C 1S 0.00031 -0.00035 0.00093 -0.00047 0.00744 119 2S -0.00084 -0.00641 0.07684 0.00274 0.03876 120 2PX 0.00218 -0.00020 -0.01065 -0.00337 0.03152 121 2PY 0.00020 0.00006 0.00154 0.00036 0.04922 122 2PZ 0.04292 0.01460 0.00142 -0.03766 -0.00201 123 3S -0.01018 0.03703 -0.50115 0.01727 -0.31457 124 3PX 0.00329 -0.01436 0.33052 -0.00295 -0.00071 125 3PY 0.00005 -0.00695 0.62274 0.00735 -0.33152 126 3PZ -0.49316 -0.04676 -0.01061 0.43595 0.02263 127 4XX 0.00281 0.00576 -0.31113 -0.00618 0.10732 128 4YY 0.00682 0.00037 -0.08568 -0.00681 -0.06333 129 4ZZ -0.00960 -0.00616 0.40309 0.01297 -0.04827 130 4XY 0.00297 0.00635 -0.48706 -0.00157 0.09556 131 4XZ 0.34198 0.03900 0.00352 -0.30268 -0.01667 132 4YZ -0.44928 0.00272 -0.02204 0.40009 0.02142 133 15 H 1S 0.00134 -0.00241 0.10321 -0.00006 0.03299 134 2S -0.00093 -0.00648 0.27809 0.00394 -0.09310 135 16 H 1S -0.07763 0.02028 -0.06543 0.07743 0.04539 136 2S -0.15612 -0.04188 -0.08787 0.13143 0.05939 137 17 H 1S 0.08037 -0.02083 -0.06147 -0.08515 0.03838 138 2S 0.15710 0.04129 -0.07441 -0.13269 0.04349 139 18 C 1S -0.00007 -0.00091 0.00816 -0.00013 0.01867 140 2S -0.00142 -0.00714 0.05277 -0.00193 0.13838 141 2PX 0.00062 0.00248 -0.07314 -0.00149 0.00171 142 2PY 0.00010 -0.00138 0.00964 -0.00185 0.05272 143 2PZ 0.01630 0.04693 0.00059 0.02928 0.00059 144 3S 0.00693 0.03705 -0.52540 0.03609 -0.89919 145 3PX -0.00730 -0.01937 0.10892 0.05356 -0.99899 146 3PY -0.00311 -0.01329 0.17820 0.00437 -0.08080 147 3PZ -0.24344 -0.57412 -0.01174 -0.23310 -0.00270 148 4XX 0.00060 0.00784 -0.03964 0.03884 -0.72852 149 4YY 0.00298 0.00007 -0.02214 -0.01095 0.33035 150 4ZZ -0.00357 -0.00710 0.06255 -0.02821 0.38794 151 4XY 0.00598 0.01574 -0.08906 -0.02303 0.39968 152 4XZ 0.11001 0.26741 0.01071 0.06574 0.02462 153 4YZ 0.24868 0.61439 0.01313 0.22862 0.00733 154 19 H 1S 0.00011 -0.00369 0.07311 -0.00704 0.20633 155 2S 0.00045 0.00155 -0.00297 -0.02015 0.39210 156 20 H 1S -0.03871 -0.11350 0.00927 -0.01469 0.02085 157 2S -0.08200 -0.17231 0.03547 -0.08817 -0.11613 158 21 H 1S 0.03815 0.10389 0.01696 0.02174 0.02471 159 2S 0.07917 0.16516 0.04030 0.10163 -0.10288 121 122 123 124 125 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 1.92971 1.93472 2.07301 2.09518 2.12175 1 1 C 1S -0.00415 -0.07390 -0.00054 0.01233 0.00203 2 2S -0.17823 -1.14910 0.39657 -0.14220 0.01910 3 2PX -0.15072 -0.04098 0.07931 -0.08350 0.00233 4 2PY 0.18492 -0.07992 0.09168 -0.03755 0.00139 5 2PZ 0.00148 -0.00074 0.00033 0.00065 -0.01375 6 3S -0.51248 9.70330 -0.78202 -0.82483 -0.11775 7 3PX 0.79517 4.08034 -0.52490 0.28682 0.00751 8 3PY -2.09726 4.59617 -0.07187 -0.82259 -0.08656 9 3PZ 0.01586 -0.01048 0.00044 0.00074 -0.01501 10 4XX 0.26450 0.01933 -0.20309 -0.29027 -0.01523 11 4YY -0.15870 0.09633 0.20938 0.25134 0.00014 12 4ZZ -0.15197 -0.03744 0.05558 -0.04463 0.01391 13 4XY 0.02683 0.08252 -0.01421 0.02529 0.00913 14 4XZ -0.00439 0.00123 -0.00218 -0.00139 -0.00065 15 4YZ 0.00064 0.00083 -0.00075 0.01570 -0.37690 16 2 C 1S 0.00513 0.05071 -0.00789 0.00463 0.00103 17 2S -0.34596 1.00999 -0.08498 0.35596 0.01862 18 2PX 0.05941 -0.02647 -0.15120 -0.07406 -0.00774 19 2PY -0.19860 0.06981 -0.04778 0.30012 0.01388 20 2PZ 0.00036 -0.00008 0.00008 0.00034 -0.00978 21 3S -1.61650 -9.09399 0.50400 -0.78781 -0.04355 22 3PX -0.32286 1.47325 -0.02184 -0.03535 -0.01175 23 3PY 0.63235 -5.77314 0.29879 0.05116 0.00225 24 3PZ -0.00171 0.00302 0.00183 -0.00019 -0.00739 25 4XX 0.17104 -0.01979 -0.10719 0.20689 -0.00134 26 4YY 0.18258 0.06287 0.14613 -0.32956 -0.00780 27 4ZZ -0.41437 -0.19717 -0.05177 0.21895 0.01732 28 4XY -0.05238 -0.02058 0.40602 0.14781 0.00527 29 4XZ 0.01148 -0.00757 0.00153 -0.00786 0.11689 30 4YZ 0.00208 0.00082 0.00333 0.00002 -0.04172 31 3 C 1S -0.00792 -0.07272 -0.00559 0.01202 0.00133 32 2S -0.30963 -1.10742 -0.53454 -0.09611 0.00495 33 2PX 0.04786 0.07364 0.16338 0.07753 0.00129 34 2PY 0.17743 -0.02717 -0.02668 0.01404 -0.00189 35 2PZ -0.00167 0.00061 -0.00039 -0.00055 0.02582 36 3S -0.39312 9.61095 0.60961 -0.85557 -0.09204 37 3PX 0.06861 -5.79540 -0.09116 0.17093 0.01989 38 3PY -2.38251 1.68001 0.09602 -0.87155 -0.09957 39 3PZ -0.01163 0.00683 -0.00153 0.00373 -0.07949 40 4XX 0.19812 0.09684 0.08482 -0.14332 -0.00325 41 4YY -0.05516 0.00618 0.02241 0.10815 -0.00373 42 4ZZ -0.18912 -0.02419 -0.22421 -0.03656 0.00340 43 4XY 0.13259 -0.05660 0.16780 -0.30315 -0.00851 44 4XZ -0.00325 0.00158 0.00076 0.00897 -0.27482 45 4YZ -0.00278 0.00191 0.00282 -0.00853 0.20258 46 4 C 1S -0.01655 0.05336 0.00203 -0.01374 -0.00172 47 2S -0.14122 0.98948 0.32618 -0.43243 -0.03141 48 2PX 0.05427 -0.04699 -0.27123 0.07775 0.01179 49 2PY -0.13175 -0.01310 -0.07284 0.16068 -0.00070 50 2PZ -0.00030 0.00017 -0.00015 0.00084 -0.02624 51 3S 1.88399 -9.49634 -0.49680 1.88159 0.14655 52 3PX 0.31409 4.24568 0.15329 -0.04368 -0.00029 53 3PY -1.31198 4.22726 0.02581 -1.01737 -0.09186 54 3PZ 0.00778 -0.00868 -0.00074 0.00378 -0.07346 55 4XX 0.04997 0.04176 -0.30928 -0.22632 -0.00109 56 4YY 0.00350 0.04181 0.18490 0.38088 0.01561 57 4ZZ -0.04711 -0.24710 0.18290 -0.17390 -0.01643 58 4XY -0.00987 0.06390 -0.24496 0.15437 -0.00312 59 4XZ -0.00295 0.00482 0.00280 -0.00576 0.10979 60 4YZ -0.01176 0.00614 0.00079 -0.00718 0.18174 61 5 C 1S 0.00689 -0.07531 0.01309 -0.00851 -0.00203 62 2S 0.19986 -1.21195 0.22964 0.43284 -0.00786 63 2PX -0.04967 -0.02614 0.01246 0.03814 -0.00273 64 2PY -0.10816 0.08170 -0.04397 -0.16345 -0.00007 65 2PZ 0.00022 0.00022 -0.00012 0.00072 -0.03117 66 3S -0.81940 9.82434 -0.80881 -0.77260 0.00595 67 3PX 0.78223 1.58767 0.16561 -0.25293 -0.00492 68 3PY 1.77585 -5.96197 0.36626 0.95764 0.04605 69 3PZ 0.00060 0.00333 -0.00063 0.00112 -0.04557 70 4XX 0.04760 -0.01740 -0.27115 0.10234 0.02182 71 4YY -0.06429 0.15116 0.16666 -0.00406 0.00228 72 4ZZ -0.03191 -0.05393 0.12114 -0.03888 -0.02797 73 4XY -0.03403 -0.04270 0.31581 0.00514 0.00799 74 4XZ -0.00562 0.00294 0.00351 -0.01106 0.27699 75 4YZ -0.00148 0.00109 -0.00048 -0.00842 0.25827 76 6 C 1S -0.02537 0.05467 -0.00238 -0.01286 -0.00122 77 2S -0.09436 0.98346 -0.41582 -0.37151 -0.02580 78 2PX 0.11222 0.02806 -0.23074 -0.11426 -0.00956 79 2PY -0.09323 0.00898 0.05389 0.10364 -0.00928 80 2PZ 0.00027 -0.00013 0.00015 -0.00105 0.02995 81 3S 3.34002 -9.72001 1.07768 1.78062 0.13954 82 3PX 0.73096 -5.80699 0.49537 0.52629 0.04144 83 3PY -0.34950 1.66617 0.28836 -0.88906 -0.06552 84 3PZ -0.00946 0.00522 0.00041 -0.00962 0.24507 85 4XX -0.01505 0.09739 0.35893 -0.01581 0.00419 86 4YY -0.03704 0.00487 -0.21837 0.13788 0.00563 87 4ZZ 0.07926 -0.27453 -0.16307 -0.13675 -0.01043 88 4XY 0.07236 -0.04205 -0.00191 -0.39176 -0.00723 89 4XZ -0.01060 0.00357 0.00177 -0.01694 0.45145 90 4YZ 0.00901 -0.00556 0.00307 0.00588 -0.06840 91 7 H 1S 0.04156 -0.47756 0.05949 0.34984 0.01097 92 2S 0.30937 -1.33310 0.05779 -0.00767 -0.00076 93 8 H 1S 0.00918 -0.49411 0.22941 -0.15571 -0.00043 94 2S 0.05041 -1.30527 -0.02835 0.11405 0.00901 95 9 H 1S 0.00302 -0.50995 -0.26368 -0.11454 -0.00442 96 2S -0.02563 -1.29206 0.06398 0.12023 0.00862 97 10 C 1S 0.01564 0.01684 -0.00743 0.00506 0.00006 98 2S 0.13575 0.33231 -0.03083 0.01060 0.00159 99 2PX 0.01665 0.07935 -0.01200 -0.04129 -0.00177 100 2PY -0.07664 0.10148 0.02004 0.04610 0.00327 101 2PZ 0.00186 -0.00102 -0.00041 0.00258 -0.06796 102 3S -0.83728 1.02753 0.05525 -0.13856 -0.01233 103 3PX -0.63434 0.42088 -0.02743 -0.25401 -0.01810 104 3PY 0.36206 0.23783 -0.00302 0.19486 0.01213 105 3PZ -0.01409 0.01264 -0.00255 0.01164 -0.27659 106 4XX -0.48461 0.09857 -0.05178 -0.21123 -0.02681 107 4YY 0.33275 -0.04291 -0.10451 -0.07600 -0.01519 108 4ZZ 0.13858 -0.10460 0.14973 0.29436 0.04166 109 4XY 0.17083 0.15836 -0.02313 0.25913 0.02655 110 4XZ -0.01441 0.00312 -0.00366 -0.03395 0.41663 111 4YZ -0.00624 0.00987 0.00330 0.02360 -0.22234 112 11 H 1S 0.07555 0.10930 0.05491 0.25627 0.02057 113 2S 0.30454 -0.03137 -0.00890 0.04311 0.00177 114 12 H 1S 0.06822 0.09241 -0.08711 -0.09029 0.29756 115 2S -0.07127 0.05387 0.00442 -0.04903 -0.01106 116 13 H 1S 0.06748 0.09511 -0.08765 -0.05772 -0.31473 117 2S -0.07342 0.06067 0.00365 -0.04609 0.00660 118 14 C 1S 0.02023 0.01718 0.00886 0.00418 0.00022 119 2S 0.17793 0.34644 0.01277 0.01042 0.00293 120 2PX 0.02778 -0.12167 0.01335 0.01240 0.00053 121 2PY -0.04471 0.04824 -0.04473 0.06495 0.00421 122 2PZ -0.00139 0.00076 -0.00034 -0.00193 0.05723 123 3S -0.84893 0.96173 -0.19505 -0.12585 -0.01579 124 3PX 0.32765 -0.44755 -0.00489 0.12515 0.01089 125 3PY 0.59477 0.03362 -0.12225 0.31110 0.02710 126 3PZ 0.01058 -0.00793 0.00112 -0.01252 0.33475 127 4XX -0.11625 0.15733 0.09030 0.00314 -0.00225 128 4YY -0.06646 -0.12148 0.14666 -0.31940 -0.03272 129 4ZZ 0.16235 -0.08361 -0.22558 0.32146 0.03453 130 4XY -0.53741 -0.02556 -0.03861 -0.19371 -0.01728 131 4XZ -0.01239 0.00481 0.00033 -0.00954 0.16586 132 4YZ 0.00053 -0.00489 0.00710 -0.02808 0.42864 133 15 H 1S 0.11922 0.11038 -0.11489 0.26773 0.02120 134 2S 0.29005 -0.01142 0.01535 0.04622 0.00539 135 16 H 1S 0.08604 0.08984 0.12870 -0.10019 0.28040 136 2S -0.05813 0.05247 -0.00448 -0.04890 0.02154 137 17 H 1S 0.08547 0.09130 0.12684 -0.07516 -0.29609 138 2S -0.06128 0.05771 -0.00613 -0.04500 -0.02665 139 18 C 1S 0.00828 0.01939 -0.00176 -0.00474 0.00011 140 2S 0.08138 0.34340 -0.01745 -0.01203 0.00025 141 2PX 0.00489 0.01857 -0.06416 0.00478 0.00047 142 2PY 0.04447 -0.11893 -0.03266 0.03884 0.00409 143 2PZ -0.00001 0.00029 0.00043 0.00132 -0.05519 144 3S -0.91713 0.97407 0.04494 -0.34446 -0.03048 145 3PX -0.45045 0.16869 -0.19765 -0.07354 -0.00751 146 3PY 0.17265 -0.44043 -0.02974 0.10547 0.00649 147 3PZ 0.00148 -0.00533 0.00021 0.00802 -0.18625 148 4XX -0.19115 -0.11061 -0.29508 0.09097 0.01724 149 4YY 0.04301 0.15246 -0.03411 -0.12787 -0.00300 150 4ZZ 0.15389 -0.09379 0.33185 0.02698 -0.01446 151 4XY 0.16423 -0.12890 -0.09203 0.06969 0.00927 152 4XZ 0.00710 0.00186 0.01627 -0.01232 0.37133 153 4YZ 0.00298 0.00405 0.00334 0.00209 -0.07470 154 19 H 1S 0.05887 0.12777 0.24236 -0.05806 -0.00799 155 2S 0.21682 0.00058 -0.01558 0.08830 0.01067 156 20 H 1S 0.00251 0.10474 -0.12934 -0.02707 -0.24245 157 2S -0.02870 0.04727 -0.02758 0.01995 0.02030 158 21 H 1S 0.00268 0.10621 -0.12426 -0.04226 0.24783 159 2S -0.02556 0.04973 -0.02559 0.01897 -0.01975 126 127 128 129 130 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.14237 2.16505 2.17976 2.21260 2.28238 1 1 C 1S -0.02722 -0.00151 0.00173 -0.03066 0.02700 2 2S -0.52853 -0.02197 0.00782 -0.18472 0.04939 3 2PX -0.17096 -0.00524 -0.00342 0.00418 0.07779 4 2PY -0.07507 -0.00249 0.00407 -0.13566 -0.01244 5 2PZ -0.00008 0.04570 -0.07190 -0.00420 0.00763 6 3S 1.14868 0.08044 -0.03827 0.26780 -1.39698 7 3PX 0.48758 0.05526 -0.04459 0.98586 -0.39019 8 3PY 0.66776 0.01427 0.08191 -1.49702 0.97755 9 3PZ 0.00802 -0.09748 -0.07028 0.00079 -0.00201 10 4XX 0.11885 0.00584 -0.01109 0.21320 -0.14559 11 4YY 0.17384 0.00729 -0.00642 0.13810 0.00405 12 4ZZ -0.38338 -0.01482 0.01960 -0.44617 0.10499 13 4XY -0.17692 -0.00795 0.00941 -0.19184 0.01090 14 4XZ -0.00211 0.24352 -0.11899 -0.01183 -0.05566 15 4YZ -0.01548 0.06354 -0.28652 -0.01839 0.01987 16 2 C 1S -0.02191 -0.00038 -0.00069 0.00424 -0.00941 17 2S -0.21918 -0.00070 -0.00548 0.00180 -0.15370 18 2PX 0.14461 0.00816 -0.01678 0.34074 -0.05784 19 2PY -0.04455 -0.00082 -0.00588 0.10954 -0.02419 20 2PZ 0.00048 -0.02684 -0.00675 0.00054 0.01231 21 3S 0.52818 -0.02398 0.00431 0.27971 0.96938 22 3PX 0.42167 0.04969 -0.07507 1.37439 -1.09342 23 3PY 0.32979 -0.00186 -0.01673 0.52598 0.00308 24 3PZ -0.00469 -0.02044 0.12993 0.00504 0.02522 25 4XX 0.31524 0.00660 0.01261 -0.10464 -0.00434 26 4YY -0.16055 -0.00408 -0.00773 0.07965 0.12082 27 4ZZ -0.23586 -0.00619 -0.00725 0.05946 -0.08101 28 4XY 0.05089 0.00331 0.00425 -0.02044 -0.13428 29 4XZ 0.00956 0.13260 -0.07628 -0.00505 0.00674 30 4YZ -0.00183 -0.11192 0.21449 0.01440 0.05829 31 3 C 1S -0.01370 -0.00028 -0.00285 0.04466 -0.02649 32 2S -0.08638 -0.00263 -0.02842 0.42469 0.10373 33 2PX 0.04746 0.00115 0.00843 -0.14392 0.05241 34 2PY 0.12615 0.00534 0.00189 0.04847 -0.00987 35 2PZ 0.00205 -0.04320 -0.05932 -0.00362 -0.00232 36 3S 0.76320 0.04867 0.09906 -1.46810 0.78336 37 3PX -0.04599 -0.01762 -0.03995 0.89837 1.12310 38 3PY 1.52088 0.08518 -0.04148 1.15399 -0.78869 39 3PZ 0.00132 -0.07448 -0.06696 -0.00117 -0.00156 40 4XX -0.05090 -0.00176 0.00050 -0.03450 0.08718 41 4YY 0.14986 0.00034 0.02786 -0.41046 0.08847 42 4ZZ -0.08923 0.00422 -0.03336 0.53165 -0.18272 43 4XY -0.07538 -0.00314 0.00497 -0.12645 0.02439 44 4XZ -0.01639 0.06589 0.20823 0.01436 0.05284 45 4YZ 0.02059 -0.26305 -0.16849 -0.00768 0.05868 46 4 C 1S 0.02379 0.00149 -0.00119 0.02716 -0.01847 47 2S 0.27789 0.02225 -0.01758 0.33347 -0.25417 48 2PX -0.18166 -0.00628 -0.00618 0.07857 0.00082 49 2PY 0.15310 0.00275 0.01839 -0.25958 0.04063 50 2PZ -0.00183 0.01753 0.00425 -0.00023 -0.00881 51 3S -1.14628 -0.10726 0.08535 -1.40444 1.58626 52 3PX -0.18331 0.00655 -0.02347 0.01630 -0.61273 53 3PY 1.19003 0.06759 0.00866 0.26942 0.04626 54 3PZ -0.01449 0.19352 0.09758 0.00262 -0.00813 55 4XX -0.11451 -0.00493 -0.00050 -0.01889 0.13811 56 4YY -0.05514 -0.00682 0.00920 -0.19452 0.06584 57 4ZZ 0.19811 0.01215 -0.01285 0.28681 -0.16855 58 4XY 0.29553 0.01174 0.00404 0.04282 0.20139 59 4XZ 0.01270 -0.15193 0.15425 0.01425 0.00641 60 4YZ 0.02204 -0.34745 -0.28238 -0.01413 0.02370 61 5 C 1S 0.03175 0.00064 0.00061 -0.00088 0.01580 62 2S 0.50807 0.00951 0.01486 -0.07247 0.03774 63 2PX 0.11145 0.00413 -0.00100 0.08153 0.07089 64 2PY -0.15525 -0.00511 -0.00714 0.08697 0.00200 65 2PZ -0.00020 -0.04636 0.07449 0.00466 -0.00862 66 3S -0.44587 0.03419 0.01408 -0.60401 -1.05335 67 3PX -0.65054 -0.01626 -0.09682 1.07352 -0.66796 68 3PY -0.05478 -0.02495 -0.02586 0.51431 -0.38972 69 3PZ 0.00538 -0.03006 -0.08466 -0.00543 -0.00322 70 4XX -0.34508 -0.01097 -0.00992 0.09348 -0.05983 71 4YY -0.05645 -0.00123 -0.00097 -0.01007 0.00253 72 4ZZ 0.53941 0.01855 0.01656 -0.15207 0.01217 73 4XY -0.18128 -0.00442 -0.00476 0.01096 0.09022 74 4XZ 0.01756 -0.07538 0.01958 0.00620 0.03987 75 4YZ -0.00057 0.39785 -0.11193 -0.01344 -0.01774 76 6 C 1S 0.01172 0.00043 0.00250 -0.04648 0.01834 77 2S 0.21474 0.00890 0.03663 -0.65729 0.11366 78 2PX 0.13602 0.00265 0.00949 -0.10783 0.03478 79 2PY 0.29719 0.01138 -0.00161 0.11790 -0.03621 80 2PZ 0.00199 0.00607 0.00270 0.00044 -0.00224 81 3S -1.16689 -0.05684 -0.17793 3.15808 -0.96579 82 3PX -0.53251 -0.03526 -0.06482 1.00579 0.06387 83 3PY -0.17914 -0.02044 -0.00683 -0.42638 0.05174 84 3PZ 0.00128 0.11387 0.11184 0.00362 0.00009 85 4XX -0.15131 -0.00474 -0.00451 0.03080 -0.45004 86 4YY 0.06463 0.00132 -0.01374 0.33156 0.21818 87 4ZZ 0.09510 0.00163 0.02213 -0.40365 0.23707 88 4XY -0.22370 -0.00761 -0.01138 0.10800 0.22950 89 4XZ 0.01013 0.18622 0.01738 -0.00094 0.00885 90 4YZ -0.00226 0.15717 -0.37550 -0.01926 0.05782 91 7 H 1S 0.13317 0.00300 0.00712 -0.05447 -0.14271 92 2S 0.02106 -0.00244 -0.00122 0.04493 0.08869 93 8 H 1S -0.20839 -0.00649 -0.00950 0.10230 -0.24425 94 2S -0.07564 -0.00623 0.00177 -0.01973 0.14000 95 9 H 1S 0.01963 -0.00026 -0.00107 0.01053 0.45723 96 2S -0.06964 -0.00442 -0.00534 0.08929 -0.16484 97 10 C 1S 0.00220 0.00013 -0.00032 0.00519 -0.01935 98 2S 0.01395 0.00154 -0.00228 0.05419 -0.13666 99 2PX 0.02718 0.00061 0.00389 -0.04330 0.02595 100 2PY -0.01652 -0.00034 0.00132 -0.00982 0.07471 101 2PZ -0.00076 0.01813 -0.08838 -0.00413 -0.00168 102 3S 0.17791 0.00786 0.03063 -0.41169 0.88227 103 3PX 0.24872 0.00596 0.03243 -0.43880 0.16142 104 3PY -0.11398 0.00080 -0.02130 0.26997 0.40464 105 3PZ -0.01325 0.20698 -0.33063 -0.02592 -0.00348 106 4XX 0.01808 0.00241 -0.00413 -0.27797 0.16044 107 4YY 0.23541 0.01722 -0.00593 0.02185 -0.42680 108 4ZZ -0.25282 -0.01973 0.01026 0.24899 0.25316 109 4XY -0.09051 -0.01003 0.01147 0.02653 0.46676 110 4XZ 0.01701 -0.13065 0.62641 0.02152 -0.02944 111 4YZ -0.02475 0.18566 -0.21215 -0.00789 -0.00145 112 11 H 1S -0.22333 -0.01150 -0.00589 0.11049 0.42657 113 2S 0.02135 0.00331 -0.01511 0.22276 -0.15884 114 12 H 1S 0.14931 -0.11872 0.42353 -0.03688 -0.21276 115 2S 0.00029 -0.03925 -0.02070 -0.03666 0.00950 116 13 H 1S 0.12817 0.13220 -0.41683 -0.07928 -0.19658 117 2S -0.00624 0.03880 0.02385 -0.03691 0.00448 118 14 C 1S -0.00274 -0.00016 0.00027 -0.00457 0.02292 119 2S -0.04455 -0.00197 0.00197 -0.05666 0.13977 120 2PX -0.01257 -0.00112 0.00184 -0.01572 0.10202 121 2PY -0.04512 -0.00136 -0.00117 0.00605 -0.03991 122 2PZ 0.00532 -0.05577 -0.07854 -0.00377 -0.00461 123 3S 0.21603 0.01853 -0.01014 0.10241 -1.28656 124 3PX -0.14758 -0.00920 0.00349 -0.05837 0.60057 125 3PY -0.41568 -0.01729 0.01008 -0.19636 -0.11390 126 3PZ 0.02293 -0.16360 -0.28796 -0.01892 -0.01992 127 4XX 0.00782 0.00455 -0.00620 0.17929 -0.39006 128 4YY 0.26068 0.01502 0.02149 -0.16937 0.29936 129 4ZZ -0.26032 -0.01915 -0.01540 -0.00331 0.10949 130 4XY 0.11909 0.01186 -0.00282 0.18217 0.09696 131 4XZ 0.02458 -0.30216 -0.38984 -0.01839 -0.00283 132 4YZ 0.04288 -0.26885 -0.43599 -0.02655 -0.03151 133 15 H 1S -0.23413 -0.00927 -0.00934 0.10915 -0.12290 134 2S -0.08205 -0.00623 0.01232 -0.19437 0.13001 135 16 H 1S 0.11795 -0.24929 -0.36643 -0.07815 0.01143 136 2S 0.01820 0.03070 0.01977 0.03561 0.01109 137 17 H 1S 0.06344 0.25602 0.37630 -0.03640 0.04619 138 2S 0.01720 -0.02814 -0.02320 0.03464 0.01402 139 18 C 1S -0.00432 -0.00007 -0.00008 -0.00086 -0.01341 140 2S -0.02999 -0.00143 -0.00224 0.00678 -0.09660 141 2PX -0.01144 -0.00097 0.00234 -0.03531 -0.02300 142 2PY -0.02134 -0.00033 0.00089 -0.01309 -0.05294 143 2PZ 0.00247 -0.09634 0.00123 0.00100 -0.00348 144 3S 0.15198 0.00888 0.00338 -0.02571 0.58297 145 3PX 0.01230 -0.00730 0.03257 -0.53794 -0.10314 146 3PY 0.00986 -0.00367 0.01113 -0.16132 -0.29499 147 3PZ 0.00277 -0.41936 0.11634 0.01318 -0.00680 148 4XX 0.01284 0.02264 0.01922 -0.35558 -0.28680 149 4YY -0.11831 -0.00310 -0.00488 0.01263 -0.01131 150 4ZZ 0.10765 -0.01913 -0.01363 0.33549 0.28861 151 4XY -0.20282 -0.00426 -0.00183 -0.07205 -0.45038 152 4XZ -0.00755 0.71364 -0.09055 0.00583 0.05552 153 4YZ 0.00477 -0.02522 -0.03011 -0.00041 -0.03432 154 19 H 1S 0.14106 0.00310 -0.01276 0.28157 0.39681 155 2S -0.14356 -0.00328 -0.00930 0.10605 -0.12397 156 20 H 1S -0.09599 -0.45871 0.06118 -0.12818 -0.22830 157 2S 0.02250 0.00282 0.03385 -0.04286 0.01988 158 21 H 1S -0.10851 0.45377 -0.05176 -0.13637 -0.16873 159 2S 0.02565 -0.00178 -0.02825 -0.04542 0.00531 131 132 133 134 135 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.29513 2.30639 2.31688 2.34314 2.35136 1 1 C 1S -0.00230 -0.01588 -0.01257 0.00211 -0.00612 2 2S -0.01064 0.05583 0.23586 0.00717 -0.00708 3 2PX -0.00933 -0.09677 -0.16596 0.03674 -0.13724 4 2PY 0.00028 -0.04069 -0.17345 0.02298 -0.10081 5 2PZ 0.05911 0.00314 -0.00065 0.06059 0.01533 6 3S 0.13885 0.45481 -1.37901 0.04940 -0.22671 7 3PX 0.07078 -0.92235 -1.71193 0.29019 -1.18905 8 3PY -0.07884 -0.20068 -1.41515 -0.35957 1.15005 9 3PZ -0.02001 -0.00295 -0.00323 0.03059 0.00868 10 4XX 0.02380 -0.06242 -0.04472 -0.00664 -0.00227 11 4YY -0.01532 0.17241 0.00400 -0.01643 0.05726 12 4ZZ -0.00308 -0.14045 -0.01795 0.04190 -0.12141 13 4XY 0.00157 0.00438 0.14605 0.01064 -0.00790 14 4XZ -0.39875 -0.03722 -0.00367 0.49108 0.14691 15 4YZ 0.13235 0.00692 -0.00187 -0.21304 -0.06406 16 2 C 1S 0.00353 -0.03633 -0.04497 0.00242 -0.00906 17 2S 0.04755 -0.40036 -0.27432 0.01909 -0.05261 18 2PX 0.00817 -0.02157 -0.01554 -0.02682 0.07614 19 2PY 0.00499 -0.03303 0.04689 -0.00414 0.02231 20 2PZ 0.09799 0.00750 -0.00018 -0.04723 -0.01597 21 3S -0.27324 2.10023 2.94886 -0.05075 0.21543 22 3PX 0.04805 0.41507 -0.39403 0.49370 -1.83921 23 3PY -0.06198 0.59163 1.41964 0.13646 -0.46840 24 3PZ 0.18580 0.01360 -0.00018 -0.06652 -0.02061 25 4XX 0.00273 0.05575 -0.05990 -0.04474 0.14185 26 4YY -0.04452 0.35839 0.45316 0.02129 -0.04097 27 4ZZ 0.03260 -0.35867 -0.37048 0.02507 -0.09558 28 4XY 0.01260 -0.07586 -0.17412 0.04421 -0.19926 29 4XZ 0.09312 -0.00340 -0.00648 0.53960 0.14979 30 4YZ 0.45952 0.03103 -0.00231 0.00953 -0.00676 31 3 C 1S 0.00326 -0.00463 -0.01338 -0.00019 -0.00062 32 2S -0.01558 -0.00321 0.23298 0.01482 -0.05330 33 2PX -0.01628 0.06784 0.22765 0.02403 -0.08680 34 2PY 0.00462 -0.01392 -0.06643 -0.01894 0.04868 35 2PZ -0.02071 -0.00025 0.00063 -0.08795 -0.02397 36 3S -0.04672 -0.26320 -1.36173 -0.16101 0.60345 37 3PX -0.19214 0.21643 2.17962 0.16375 -0.57206 38 3PY -0.02935 1.34109 -0.38287 0.31223 -1.18867 39 3PZ -0.01637 -0.00176 0.00174 -0.00484 -0.00152 40 4XX -0.00721 -0.08870 0.07631 0.00868 -0.03840 41 4YY -0.01831 0.18487 -0.10714 -0.00233 0.02461 42 4ZZ 0.03329 -0.16101 -0.02923 -0.02319 0.07353 43 4XY 0.00558 -0.13856 -0.09624 0.01409 -0.06895 44 4XZ 0.43211 0.02409 -0.00510 0.10566 0.01950 45 4YZ 0.46182 0.03323 -0.00162 0.00505 -0.00602 46 4 C 1S 0.00121 0.02352 -0.03596 -0.00828 0.02842 47 2S 0.02623 0.13909 -0.19645 -0.08540 0.27588 48 2PX 0.00806 -0.10075 -0.05145 0.00198 0.00684 49 2PY -0.00961 0.10495 -0.02008 -0.00107 0.00802 50 2PZ -0.07036 -0.00499 0.00037 -0.05895 -0.01544 51 3S -0.14381 -1.17213 2.39646 0.44285 -1.51925 52 3PX 0.12983 -0.26290 -1.00401 -0.44430 1.60621 53 3PY -0.06238 0.65496 -0.88307 0.23316 -0.84408 54 3PZ -0.06882 -0.00493 0.00014 -0.08923 -0.02128 55 4XX -0.00945 -0.15447 0.13413 0.06885 -0.25776 56 4YY -0.00358 -0.12707 0.15815 0.01118 -0.02926 57 4ZZ 0.00700 0.25818 -0.28425 -0.07086 0.24272 58 4XY -0.00056 -0.33960 0.26983 -0.01768 0.02935 59 4XZ 0.06015 0.00228 -0.00122 0.49396 0.13157 60 4YZ 0.18117 0.01651 0.00163 -0.24445 -0.07019 61 5 C 1S -0.00458 0.03414 -0.00587 -0.00032 0.00051 62 2S -0.00754 0.00518 0.22492 0.01710 -0.07123 63 2PX -0.00814 0.00622 -0.04327 -0.03446 0.11810 64 2PY 0.01604 -0.24504 0.17872 0.01745 -0.07658 65 2PZ -0.06324 -0.00533 -0.00007 0.05581 0.01614 66 3S 0.21412 -0.74901 -1.50319 -0.17285 0.59564 67 3PX 0.11304 0.01041 -0.57130 -0.58093 2.07895 68 3PY 0.12587 -1.05193 1.82811 -0.11629 0.25040 69 3PZ -0.00946 -0.00105 0.00169 0.03955 0.00705 70 4XX 0.01664 -0.09050 -0.14612 -0.00587 0.05294 71 4YY 0.00529 -0.11910 0.06322 0.01465 -0.06563 72 4ZZ -0.01766 0.26118 0.04040 -0.02621 0.07289 73 4XY -0.01522 -0.04169 -0.07348 0.02959 -0.10360 74 4XZ 0.30890 0.01994 -0.00300 0.58725 0.15714 75 4YZ -0.16447 -0.00890 0.00075 -0.09295 -0.01319 76 6 C 1S -0.00375 0.01990 -0.03563 0.00282 -0.01000 77 2S -0.01980 0.15769 -0.18725 0.02072 -0.06893 78 2PX -0.00440 0.04455 0.05774 -0.00589 0.01732 79 2PY -0.00228 0.10550 0.00016 -0.02765 0.07384 80 2PZ -0.01551 -0.00115 -0.00014 0.08511 0.02517 81 3S 0.15856 -0.84316 2.29071 -0.07785 0.27136 82 3PX 0.00953 -0.21274 1.27938 -0.12066 0.43164 83 3PY 0.01047 0.13219 -0.29774 -0.42036 1.45603 84 3PZ -0.00527 0.00105 0.00031 0.01687 0.00684 85 4XX 0.07119 -0.14671 0.34855 -0.01839 0.04975 86 4YY -0.02614 -0.03803 -0.05150 -0.01002 0.05050 87 4ZZ -0.04528 0.19586 -0.28732 0.02865 -0.10057 88 4XY -0.02821 -0.06033 -0.15059 -0.01943 0.04202 89 4XZ 0.04717 0.00728 0.00072 0.05906 0.02102 90 4YZ 0.40184 0.02771 -0.00302 0.00296 -0.00571 91 7 H 1S 0.04026 -0.33069 -0.32166 0.00590 -0.05057 92 2S -0.02332 0.16721 0.43691 0.00137 0.02238 93 8 H 1S 0.00646 0.35252 -0.22506 -0.02043 0.08731 94 2S -0.00805 -0.19631 0.37883 0.02375 -0.10190 95 9 H 1S -0.06699 0.09497 -0.22638 0.00900 -0.02786 96 2S 0.02725 -0.05871 0.37861 0.00022 0.00096 97 10 C 1S 0.00171 0.01682 0.03025 0.00017 0.00331 98 2S 0.01444 0.10348 0.24112 0.00101 0.02416 99 2PX 0.00027 -0.05593 -0.07390 -0.00019 -0.01011 100 2PY -0.00682 -0.03873 -0.06044 -0.00502 0.01219 101 2PZ -0.00453 -0.00066 -0.00039 0.03460 0.00782 102 3S -0.06713 -0.82443 -1.59646 -0.05245 0.00502 103 3PX -0.00559 -0.29144 -0.59399 0.03791 -0.20963 104 3PY -0.03834 -0.34531 -0.65743 -0.00868 -0.02602 105 3PZ -0.02129 -0.00450 0.00135 0.14320 0.03778 106 4XX -0.01314 -0.01892 -0.12824 -0.02951 0.10936 107 4YY 0.05467 -0.22540 -0.18079 0.16408 -0.58362 108 4ZZ -0.04090 0.25840 0.31975 -0.13509 0.47800 109 4XY -0.04922 -0.20036 -0.47251 -0.03620 0.07310 110 4XZ -0.12571 -0.01644 -0.00631 -0.22767 -0.07083 111 4YZ -0.14442 -0.01011 -0.00118 0.14647 0.06024 112 11 H 1S -0.05475 0.09530 -0.00067 -0.11065 0.40053 113 2S 0.01559 -0.02746 -0.03252 0.04954 -0.18179 114 12 H 1S -0.00898 -0.08102 -0.05413 -0.09401 -0.29300 115 2S 0.01765 0.03947 0.03820 -0.00190 0.02897 116 13 H 1S 0.06332 -0.07246 -0.04963 0.23120 -0.20175 117 2S -0.02130 0.03336 0.03896 -0.01094 0.02812 118 14 C 1S -0.00284 -0.00529 0.02993 0.00001 0.00066 119 2S -0.01631 -0.04331 0.23622 -0.00141 0.01424 120 2PX -0.01315 -0.00484 0.09487 0.00133 -0.00168 121 2PY 0.00253 0.03461 -0.01609 0.00249 -0.00804 122 2PZ -0.02881 -0.00164 0.00019 0.00225 0.00016 123 3S 0.15610 0.26485 -1.58684 -0.00279 -0.03372 124 3PX -0.08608 0.00061 0.83911 0.04970 -0.15519 125 3PY 0.00592 0.14876 -0.25838 0.05747 -0.19226 126 3PZ -0.15544 -0.00843 -0.00030 -0.05112 -0.01232 127 4XX 0.04324 0.10587 -0.49565 0.00592 -0.04517 128 4YY 0.01543 -0.54660 0.18755 -0.12511 0.46582 129 4ZZ -0.06129 0.43879 0.31929 0.11969 -0.42384 130 4XY -0.03543 0.21316 0.25415 0.06674 -0.25608 131 4XZ 0.02036 -0.00468 -0.00474 -0.02671 -0.00942 132 4YZ -0.24308 -0.02917 -0.00067 -0.04476 0.00273 133 15 H 1S -0.02471 0.43104 -0.00079 0.10737 -0.38905 134 2S -0.00103 -0.13921 -0.02611 -0.03343 0.13059 135 16 H 1S -0.09362 -0.25866 -0.05364 -0.09497 0.22713 136 2S -0.02515 0.02735 0.03671 -0.01502 -0.01872 137 17 H 1S 0.13275 -0.23654 -0.05071 -0.03457 0.23920 138 2S 0.01664 0.02719 0.03657 0.02284 -0.01034 139 18 C 1S 0.00387 -0.02861 0.02328 -0.00075 -0.00093 140 2S 0.02958 -0.21771 0.19447 -0.00888 0.00771 141 2PX 0.00053 0.03914 -0.02306 -0.00130 0.00932 142 2PY 0.01325 -0.08432 0.06708 -0.00252 -0.00144 143 2PZ -0.02986 -0.00288 0.00006 0.03298 0.00899 144 3S -0.17117 1.27486 -1.27989 0.04086 0.01859 145 3PX -0.00412 0.29257 -0.13097 -0.00368 0.04278 146 3PY 0.08653 -0.66779 0.69231 0.01748 -0.13724 147 3PZ -0.05646 -0.00767 -0.00226 0.14078 0.03960 148 4XX 0.05943 -0.11235 0.18745 -0.03217 0.07595 149 4YY -0.02839 0.46554 -0.39045 -0.08318 0.32160 150 4ZZ -0.02901 -0.36666 0.20875 0.11642 -0.40375 151 4XY 0.08054 -0.22081 0.19965 -0.12496 0.40412 152 4XZ 0.29921 0.02103 0.00193 -0.24582 -0.09221 153 4YZ -0.32211 -0.02216 -0.00081 -0.05505 -0.00958 154 19 H 1S -0.05886 -0.04145 -0.03855 0.10431 -0.36343 155 2S 0.02200 -0.03464 -0.02290 -0.05412 0.18993 156 20 H 1S -0.17764 0.05460 -0.02143 0.07995 0.27382 157 2S 0.05500 -0.01930 0.02731 0.01239 -0.04088 158 21 H 1S 0.23044 0.08776 -0.01878 -0.20901 0.17536 159 2S -0.05514 -0.02775 0.02874 0.00752 -0.03649 136 137 138 139 140 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.36901 2.38607 2.39544 2.39600 2.48222 1 1 C 1S -0.00013 -0.01365 -0.00752 -0.00489 -0.00008 2 2S 0.00369 -0.11135 -0.01982 -0.01275 -0.00113 3 2PX -0.00147 0.17165 0.03345 0.02573 0.00087 4 2PY -0.00175 0.09605 0.19307 0.11572 0.00122 5 2PZ 0.00047 0.00009 -0.01619 0.02940 -0.00842 6 3S -0.02714 0.97993 0.22267 0.15370 0.00907 7 3PX -0.01790 1.14635 0.46202 0.31360 0.00546 8 3PY -0.01826 0.86989 1.17731 0.68605 0.01173 9 3PZ 0.12309 -0.00035 -0.03301 0.06443 -0.19392 10 4XX -0.00330 -0.10926 0.15008 0.08896 0.00074 11 4YY 0.00415 0.26911 -0.01029 -0.00207 0.00042 12 4ZZ -0.00339 -0.10706 -0.12884 -0.07923 0.00004 13 4XY -0.00016 -0.18813 -0.18878 -0.11625 -0.00050 14 4XZ 0.33218 -0.00527 -0.02503 0.05973 -0.26483 15 4YZ 0.37021 -0.00979 -0.11512 0.18700 -0.42698 16 2 C 1S -0.00103 -0.00399 -0.00906 -0.00523 0.00021 17 2S -0.00901 0.06787 -0.24178 -0.14043 0.00106 18 2PX 0.00143 0.14553 0.07288 0.04739 -0.00010 19 2PY 0.00192 0.08328 -0.07840 -0.04420 -0.00042 20 2PZ 0.00892 0.00037 -0.01620 0.02547 0.03051 21 3S 0.06804 -0.05040 0.50273 0.29368 -0.00975 22 3PX 0.00543 0.84162 0.23681 0.18816 -0.00100 23 3PY 0.03379 0.32036 -0.15712 -0.07760 -0.00547 24 3PZ 0.00874 0.00065 0.01899 -0.03594 0.19435 25 4XX 0.00132 -0.22102 0.13475 0.07136 -0.00144 26 4YY 0.00978 0.30684 -0.15351 -0.08277 -0.00050 27 4ZZ -0.00861 -0.05323 -0.06209 -0.03574 0.00156 28 4XY 0.00170 0.31904 0.24993 0.15776 0.00082 29 4XZ 0.30914 -0.00061 -0.09264 0.17532 -0.03668 30 4YZ 0.10134 0.00429 0.01249 -0.02198 0.33417 31 3 C 1S 0.00013 0.01169 -0.00085 0.00004 0.00003 32 2S 0.00471 0.05120 0.02405 0.01636 0.00068 33 2PX 0.00583 0.30490 0.02907 0.02396 0.00004 34 2PY -0.00017 -0.07361 0.12842 0.07391 -0.00130 35 2PZ 0.00405 -0.00032 0.00690 -0.01440 -0.01675 36 3S -0.03612 -0.56319 -0.26593 -0.18785 -0.00502 37 3PX 0.04905 1.68515 -0.01311 0.03861 0.00289 38 3PY 0.00639 -0.30365 0.43076 0.26572 -0.01094 39 3PZ -0.12183 0.00173 -0.03704 0.06050 -0.19713 40 4XX 0.00045 0.11941 0.05651 0.03618 0.00067 41 4YY -0.00300 -0.32665 -0.02436 -0.02344 -0.00100 42 4ZZ 0.00004 0.15978 -0.06014 -0.03046 -0.00027 43 4XY -0.00445 -0.11817 0.16643 0.09608 0.00193 44 4XZ 0.49585 0.00334 0.05039 -0.08188 0.46593 45 4YZ -0.06873 0.00053 -0.20180 0.34063 -0.16210 46 4 C 1S -0.00007 -0.00018 -0.00082 -0.00078 -0.00051 47 2S -0.00048 0.15471 0.08605 0.05117 -0.00358 48 2PX -0.00077 0.01991 -0.14976 -0.08737 -0.00065 49 2PY -0.00070 -0.13478 0.03403 0.01564 -0.00017 50 2PZ 0.03125 -0.00064 0.02201 -0.04038 0.04827 51 3S 0.01490 -0.42195 0.28342 0.18172 0.02693 52 3PX -0.00695 0.63510 -0.60781 -0.37271 -0.00765 53 3PY -0.01137 -0.76403 -0.06915 -0.05038 -0.00859 54 3PZ 0.09645 -0.00260 -0.01506 0.02083 0.19021 55 4XX -0.00370 -0.30205 0.23608 0.13640 0.00272 56 4YY 0.00432 0.39563 -0.14584 -0.07820 0.00156 57 4ZZ 0.00027 -0.03571 -0.00097 -0.00319 -0.00360 58 4XY 0.00160 0.18546 0.18964 0.11494 -0.00057 59 4XZ -0.16222 0.00717 0.13430 -0.20275 -0.20625 60 4YZ -0.18448 0.00034 -0.11735 0.18764 -0.28820 61 5 C 1S 0.00024 -0.00735 0.01340 0.00781 0.00010 62 2S 0.00165 -0.09536 0.08783 0.05273 0.00121 63 2PX 0.00177 0.12501 -0.00582 -0.00128 -0.00148 64 2PY -0.00236 -0.12074 0.18623 0.11092 0.00097 65 2PZ -0.00926 0.00026 0.01349 -0.02104 -0.00265 66 3S -0.01869 0.87370 -0.68228 -0.41134 -0.01116 67 3PX 0.00177 0.82442 -0.27846 -0.16878 -0.00727 68 3PY 0.00043 -0.82682 1.67899 0.99079 0.00977 69 3PZ -0.00969 0.00254 0.09347 -0.15011 -0.17070 70 4XX -0.00110 0.01928 -0.30644 -0.18154 -0.00196 71 4YY -0.00035 0.06289 0.11454 0.06932 0.00078 72 4ZZ 0.00192 -0.01694 0.16648 0.09608 0.00015 73 4XY 0.00160 0.25995 -0.06214 -0.03171 0.00113 74 4XZ -0.11686 0.00390 -0.01592 0.05729 -0.08690 75 4YZ 0.02905 -0.01406 -0.28092 0.47064 0.45119 76 6 C 1S -0.00020 0.01577 0.00310 0.00159 0.00021 77 2S -0.00424 -0.00764 0.03367 0.01424 0.00133 78 2PX -0.00025 -0.12238 0.06232 0.03450 -0.00010 79 2PY 0.00206 0.07322 0.15507 0.09283 -0.00006 80 2PZ -0.03580 0.00022 -0.01097 0.02231 0.06688 81 3S 0.02518 -0.91123 -0.00856 0.01114 -0.00891 82 3PX 0.00862 -0.76047 0.35287 0.20163 -0.00017 83 3PY -0.00973 0.48199 0.87673 0.51159 0.00845 84 3PZ -0.08429 -0.00062 -0.03424 0.05457 0.19316 85 4XX -0.00297 -0.30368 0.20932 0.12145 0.00054 86 4YY 0.00297 0.01537 -0.21766 -0.12673 -0.00206 87 4ZZ -0.00066 0.13961 0.03251 0.01702 0.00152 88 4XY -0.00059 0.18431 0.30989 0.18809 0.00193 89 4XZ -0.18310 -0.00330 -0.13159 0.22344 0.34890 90 4YZ 0.17291 -0.00849 -0.19795 0.33925 -0.15768 91 7 H 1S -0.00528 -0.06088 0.06768 0.03899 0.00039 92 2S 0.00842 0.07760 -0.16363 -0.09521 -0.00137 93 8 H 1S -0.00024 -0.07999 -0.05656 -0.03419 -0.00117 94 2S 0.00315 0.11030 0.18172 0.11186 0.00275 95 9 H 1S 0.00112 0.12820 -0.00845 -0.00536 0.00066 96 2S 0.00105 -0.29027 0.04678 0.02530 -0.00059 97 10 C 1S 0.00021 -0.02434 -0.02846 -0.01729 -0.00022 98 2S 0.00231 -0.16726 -0.19691 -0.11829 -0.00206 99 2PX -0.00072 0.05777 0.04862 0.02995 0.00030 100 2PY -0.00040 0.02903 0.04789 0.02823 0.00032 101 2PZ -0.04020 0.00162 0.01118 -0.01719 0.01296 102 3S -0.01458 1.08455 1.17642 0.70982 0.01029 103 3PX -0.00290 0.44743 0.33967 0.20990 0.00156 104 3PY -0.00657 0.40862 0.50732 0.30752 0.00443 105 3PZ -0.11948 -0.00055 0.02181 -0.04199 0.06457 106 4XX -0.01353 -0.08466 0.24048 0.13240 0.00699 107 4YY -0.00706 0.40434 -0.28920 -0.15724 0.00288 108 4ZZ 0.02010 -0.33359 0.03107 0.01343 -0.00964 109 4XY 0.00532 0.17152 0.36016 0.21694 -0.00243 110 4XZ 0.61322 -0.00383 -0.12623 0.19389 -0.39822 111 4YZ 0.13582 -0.00948 0.00006 0.02546 -0.12385 112 11 H 1S 0.00521 -0.20009 0.22174 0.12272 -0.00214 113 2S -0.00192 0.11944 -0.02153 -0.00684 0.00112 114 12 H 1S 0.30210 0.10097 -0.19457 0.02996 -0.17923 115 2S -0.08195 -0.04138 0.02104 -0.03715 0.05567 116 13 H 1S -0.30748 0.10641 -0.06332 -0.17307 0.18019 117 2S 0.08512 -0.04751 -0.02726 0.03215 -0.05765 118 14 C 1S 0.00065 0.04183 -0.00663 -0.00313 0.00006 119 2S 0.00466 0.29942 -0.04644 -0.02245 0.00078 120 2PX 0.00196 0.09442 -0.01209 -0.00510 0.00017 121 2PY 0.00006 -0.00548 0.01547 0.00953 0.00000 122 2PZ 0.03271 0.00075 0.01992 -0.03310 0.00938 123 3S -0.03146 -1.67734 0.25963 0.12124 -0.00394 124 3PX 0.01617 0.86278 -0.07978 -0.02750 0.00161 125 3PY -0.00706 -0.40360 0.10659 0.06062 0.00150 126 3PZ 0.10057 -0.00346 0.06321 -0.10525 0.05263 127 4XX -0.00903 -0.43704 0.17612 0.09915 -0.00144 128 4YY -0.00834 0.20929 -0.38212 -0.22426 -0.00420 129 4ZZ 0.01752 0.25077 0.20105 0.12292 0.00542 130 4XY 0.00374 0.23628 0.23592 0.15131 -0.00159 131 4XZ 0.56420 0.00111 0.18640 -0.31756 0.37987 132 4YZ 0.14976 0.00087 0.10853 -0.19937 0.06696 133 15 H 1S 0.00653 -0.01531 0.25840 0.15857 0.00225 134 2S -0.00405 -0.12161 -0.07836 -0.05058 0.00003 135 16 H 1S 0.26923 0.01284 -0.02233 -0.29268 0.15768 136 2S -0.07475 0.04560 -0.00616 0.06366 -0.05236 137 17 H 1S -0.27668 0.01168 -0.26137 0.11840 -0.15939 138 2S 0.07848 0.05022 0.05134 -0.03511 0.05309 139 18 C 1S -0.00035 -0.01497 0.03376 0.01987 0.00018 140 2S -0.00253 -0.09664 0.22148 0.13169 0.00144 141 2PX 0.00037 0.03104 -0.02756 -0.01547 -0.00024 142 2PY -0.00050 -0.03277 0.08421 0.04968 0.00032 143 2PZ -0.00151 -0.00157 -0.02026 0.03595 0.00833 144 3S 0.01020 0.67410 -1.47691 -0.87159 -0.00813 145 3PX -0.00017 0.18180 -0.03878 -0.01777 0.00161 146 3PY -0.00682 -0.37718 0.76981 0.45447 0.00431 147 3PZ -0.02262 -0.00110 -0.07132 0.11683 0.04737 148 4XX -0.00158 -0.02229 0.20744 0.10849 -0.00509 149 4YY 0.00477 0.40542 -0.22543 -0.13060 -0.00232 150 4ZZ -0.00343 -0.39326 0.04216 0.03560 0.00734 151 4XY 0.00018 0.34636 0.35090 0.21246 -0.00056 152 4XZ 0.01390 -0.00189 0.23555 -0.41639 -0.23972 153 4YZ 0.02570 -0.01453 -0.20346 0.33045 0.28803 154 19 H 1S -0.00065 -0.31600 -0.15680 -0.09383 0.00242 155 2S 0.00137 0.14384 -0.02363 -0.01407 -0.00174 156 20 H 1S -0.00724 0.16871 -0.05893 0.32405 0.15178 157 2S -0.01063 -0.04400 0.06445 -0.06073 -0.04848 158 21 H 1S 0.00800 0.17594 0.25066 -0.20931 -0.15344 159 2S 0.00953 -0.04904 -0.01954 0.08874 0.05044 141 142 143 144 145 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.67596 2.68322 2.69598 2.81330 2.81638 1 1 C 1S 0.00066 0.07600 0.07787 -0.00490 -0.00048 2 2S 0.00114 0.11962 0.14255 0.07891 0.10265 3 2PX -0.00068 0.12401 -0.12696 -0.26014 0.24238 4 2PY 0.00049 -0.10964 0.10654 0.23595 -0.20660 5 2PZ 0.00758 0.00018 0.00022 -0.00010 -0.00014 6 3S -0.02167 -2.38768 -2.47084 0.36319 0.15067 7 3PX -0.00371 0.30775 -1.66636 -0.99336 0.47298 8 3PY -0.00892 -1.75089 0.20147 0.50413 -1.18570 9 3PZ -0.03194 -0.00065 -0.00125 0.00045 0.00083 10 4XX -0.00363 -0.10512 -0.40544 -0.36236 0.31437 11 4YY -0.00038 -0.35156 -0.08247 0.39998 -0.27734 12 4ZZ 0.00428 0.50441 0.51406 -0.00880 0.01105 13 4XY -0.00053 -0.09627 -0.09235 0.45181 0.39165 14 4XZ 0.37902 -0.00322 -0.00121 -0.00037 0.00033 15 4YZ -0.39363 0.00194 0.00031 0.00071 -0.00033 16 2 C 1S -0.00012 0.02807 -0.10423 -0.05503 0.01051 17 2S -0.00039 0.12764 -0.43049 0.10722 -0.02532 18 2PX -0.00305 -0.26077 -0.10877 -0.08367 0.00920 19 2PY -0.00021 -0.08571 0.06409 0.21850 -0.03740 20 2PZ 0.00096 0.00044 -0.00003 -0.00007 0.00015 21 3S 0.00302 -1.27899 4.69818 2.13944 -0.37498 22 3PX -0.00218 0.23258 -0.44156 0.11971 1.13929 23 3PY -0.00283 -0.39949 1.71312 0.52346 0.25074 24 3PZ 0.00008 0.00032 0.00042 -0.00022 -0.00099 25 4XX 0.00269 0.01461 0.48215 0.55690 -0.39330 26 4YY -0.00127 -0.17806 0.14066 -0.23755 0.34980 27 4ZZ -0.00111 0.18839 -0.68570 -0.31068 0.05594 28 4XY -0.00358 -0.27364 -0.02151 0.38551 0.39051 29 4XZ 0.51446 -0.00327 -0.00170 -0.00083 0.00040 30 4YZ 0.13738 0.00004 -0.00012 -0.00031 -0.00021 31 3 C 1S -0.00074 -0.10250 0.02526 -0.00065 0.00680 32 2S -0.00028 -0.15237 0.06977 0.05097 -0.10169 33 2PX -0.00096 0.02339 0.06045 0.10692 0.04039 34 2PY 0.00214 0.07407 0.21363 0.44102 0.13776 35 2PZ -0.00677 0.00025 -0.00005 -0.00013 -0.00010 36 3S 0.02594 3.06618 -0.82152 0.12083 -0.56278 37 3PX -0.01124 -1.13544 0.74129 0.40045 -0.39169 38 3PY 0.01335 0.80055 1.77821 1.40563 0.75785 39 3PZ 0.02983 -0.00154 -0.00132 -0.00073 0.00018 40 4XX 0.00110 0.38020 -0.19832 -0.12608 -0.57656 41 4YY 0.00432 0.24919 0.03186 0.13401 0.50991 42 4ZZ -0.00525 -0.68530 0.17230 0.00782 0.01653 43 4XY -0.00130 -0.13614 -0.18234 -0.52065 0.09278 44 4XZ 0.12842 -0.00017 0.00024 0.00005 0.00001 45 4YZ 0.53300 -0.00380 -0.00106 -0.00067 0.00002 46 4 C 1S 0.00063 0.07473 0.07826 0.03899 0.04340 47 2S 0.00243 0.31220 0.35712 -0.04997 -0.06980 48 2PX -0.00142 -0.09563 0.17988 0.11077 0.10563 49 2PY 0.00217 0.19253 -0.09411 0.11308 0.15116 50 2PZ -0.00289 -0.00026 -0.00026 -0.00017 -0.00021 51 3S -0.02675 -3.29916 -3.75782 -1.67090 -1.79073 52 3PX -0.00104 0.83301 1.08153 -0.21674 0.75017 53 3PY 0.01553 0.82679 0.98051 0.86708 -0.20675 54 3PZ -0.01423 0.00041 0.00043 -0.00019 -0.00014 55 4XX 0.00280 -0.00914 -0.42384 0.24224 -0.43398 56 4YY -0.00653 -0.44576 -0.04475 -0.46547 0.17478 57 4ZZ 0.00426 0.50121 0.50852 0.21406 0.24530 58 4XY 0.00114 0.12269 0.11360 0.44241 0.41916 59 4XZ -0.37030 0.00227 0.00064 0.00031 -0.00020 60 4YZ 0.39316 -0.00236 -0.00082 -0.00035 0.00030 61 5 C 1S 0.00012 0.03112 -0.10829 0.00042 -0.00164 62 2S -0.00040 0.02953 -0.21487 -0.14193 0.00748 63 2PX 0.00027 0.22017 0.04086 0.10188 0.44625 64 2PY 0.00143 0.05765 0.00022 0.02491 0.13795 65 2PZ -0.00657 -0.00010 0.00028 -0.00011 -0.00015 66 3S -0.00812 -0.96268 3.63310 -0.09799 0.08025 67 3PX 0.00590 1.66242 0.92653 0.37268 1.43923 68 3PY 0.00786 0.95220 -1.33145 -0.58753 0.71704 69 3PZ 0.02896 -0.00142 -0.00204 0.00028 -0.00077 70 4XX -0.00183 0.03721 0.25652 0.45688 0.10779 71 4YY 0.00027 -0.21732 0.40837 -0.48787 -0.09058 72 4ZZ 0.00098 0.20102 -0.70720 -0.01787 -0.00914 73 4XY -0.00066 -0.16792 -0.09053 0.22341 -0.59314 74 4XZ -0.52137 0.00335 0.00029 0.00018 -0.00061 75 4YZ -0.15452 0.00123 0.00098 0.00001 0.00013 76 6 C 1S -0.00050 -0.10455 0.02835 0.01971 -0.05695 77 2S -0.00288 -0.47670 0.11768 -0.01103 0.05616 78 2PX -0.00005 0.06962 -0.10252 -0.08415 0.22413 79 2PY -0.00020 -0.07940 -0.25145 -0.00447 -0.03158 80 2PZ 0.00096 -0.00002 0.00041 0.00014 -0.00009 81 3S 0.02714 4.89904 -1.31678 -0.90723 2.54022 82 3PX 0.01330 1.73234 -0.55504 -0.04598 0.70948 83 3PY -0.00216 -0.50654 -0.03654 0.88390 0.11348 84 3PZ 0.00065 -0.00014 0.00057 -0.00066 -0.00055 85 4XX 0.00070 0.17031 -0.20631 0.26861 -0.20008 86 4YY 0.00192 0.46722 0.02768 -0.39574 0.52865 87 4ZZ -0.00295 -0.69314 0.18388 0.11104 -0.31312 88 4XY 0.00099 0.03140 -0.33051 0.36006 0.46768 89 4XZ -0.14214 0.00086 0.00125 -0.00010 -0.00035 90 4YZ -0.52903 0.00282 0.00108 0.00061 -0.00062 91 7 H 1S -0.00106 0.04751 -0.14943 0.13165 -0.05191 92 2S -0.00017 -0.08654 0.36267 -0.03338 0.03158 93 8 H 1S 0.00080 0.11659 0.09461 -0.11992 -0.07804 94 2S -0.00200 -0.22455 -0.26605 0.02107 0.01161 95 9 H 1S 0.00059 -0.13827 0.02917 -0.02844 0.14497 96 2S 0.00146 0.30321 -0.09589 -0.01916 -0.01950 97 10 C 1S -0.00021 -0.02567 -0.02505 0.01619 0.01171 98 2S -0.00006 0.02217 0.02934 -0.15378 -0.13636 99 2PX 0.00020 0.07144 0.08186 -0.09616 -0.09509 100 2PY 0.00105 0.08498 0.08637 -0.11596 -0.10156 101 2PZ 0.01283 0.00017 -0.00027 0.00047 0.00077 102 3S 0.00155 0.12526 0.13270 -0.21758 -0.25903 103 3PX -0.00316 -0.09107 0.36766 0.01700 -0.22337 104 3PY 0.00445 0.30372 -0.21790 -0.21253 0.10447 105 3PZ 0.05822 0.00214 0.00429 -0.00184 -0.00308 106 4XX 0.00240 -0.08508 0.16068 -0.02871 -0.04224 107 4YY -0.00151 0.20977 -0.00498 0.03369 0.02026 108 4ZZ -0.00139 -0.19940 -0.22896 0.07046 0.07461 109 4XY 0.00200 0.23367 0.19859 -0.25172 -0.18221 110 4XZ -0.12829 -0.00060 0.00175 0.00039 -0.00196 111 4YZ 0.05710 0.00004 -0.00218 -0.00230 0.00000 112 11 H 1S 0.00393 -0.01346 -0.01349 -0.09644 -0.04951 113 2S -0.00051 0.06297 -0.17745 0.01599 0.14306 114 12 H 1S -0.07881 0.05267 0.05268 -0.01576 -0.02617 115 2S 0.01235 -0.05958 0.03323 0.01681 -0.01396 116 13 H 1S 0.07538 0.05389 0.05357 -0.01486 -0.02350 117 2S -0.01283 -0.05520 0.03348 0.01238 -0.01698 118 14 C 1S 0.00004 0.03464 -0.00958 0.00155 -0.02158 119 2S -0.00146 -0.02803 -0.00187 -0.07751 0.19100 120 2PX 0.00068 0.14726 -0.04317 0.03522 -0.19775 121 2PY -0.00010 -0.04580 0.00782 -0.02194 0.06683 122 2PZ -0.01324 0.00010 0.00017 -0.00008 0.00049 123 3S 0.00476 -0.19639 0.12804 0.06426 0.40093 124 3PX -0.00115 0.17987 -0.17881 -0.05887 -0.20537 125 3PY 0.00256 -0.06594 -0.47117 -0.22600 -0.08969 126 3PZ -0.05436 0.00307 -0.00078 0.00044 -0.00185 127 4XX 0.00028 -0.29333 0.14946 -0.04723 0.24214 128 4YY -0.00105 0.10742 -0.07598 0.07945 -0.20861 129 4ZZ 0.00136 0.28407 -0.09776 -0.00670 -0.12435 130 4XY 0.00279 0.20693 0.12637 0.03297 -0.14925 131 4XZ -0.08357 0.00106 0.00058 0.00016 0.00112 132 4YZ -0.11194 0.00070 0.00173 0.00122 0.00023 133 15 H 1S 0.00238 0.00960 -0.00928 -0.05424 0.07498 134 2S 0.00031 0.04107 -0.18062 -0.04588 -0.13522 135 16 H 1S -0.07795 -0.06682 0.01420 -0.00325 0.03658 136 2S 0.01324 0.03110 0.05999 0.01748 0.00245 137 17 H 1S 0.07413 -0.06944 0.01389 -0.00357 0.03473 138 2S -0.01286 0.02909 0.05844 0.01589 0.00502 139 18 C 1S 0.00012 -0.00904 0.03492 -0.01837 0.01028 140 2S 0.00069 0.01990 -0.04083 0.19834 -0.02674 141 2PX -0.00055 0.00313 -0.03625 0.03524 -0.02182 142 2PY 0.00005 -0.04136 0.15563 -0.19206 0.06926 143 2PZ -0.01377 -0.00008 -0.00010 0.00065 -0.00025 144 3S -0.00413 -0.02494 -0.16156 0.31836 -0.27877 145 3PX -0.00629 -0.40250 -0.27558 0.03328 -0.29785 146 3PY 0.00092 -0.15352 0.08992 -0.15017 0.02410 147 3PZ -0.05162 0.00029 0.00440 -0.00220 0.00109 148 4XX 0.00046 -0.14811 0.11024 -0.20824 0.04074 149 4YY -0.00130 0.17689 -0.29451 0.22262 -0.09060 150 4ZZ 0.00098 -0.05858 0.28898 -0.09940 0.07450 151 4XY -0.00100 0.10901 0.17956 -0.15716 0.04172 152 4XZ 0.13864 0.00081 0.00044 -0.00019 0.00192 153 4YZ -0.01609 0.00032 0.00081 0.00142 -0.00004 154 19 H 1S 0.00337 0.00118 0.00568 0.09436 0.01071 155 2S -0.00011 0.12687 0.13815 -0.08489 0.10667 156 20 H 1S -0.07760 0.02344 -0.06371 0.03278 -0.01675 157 2S 0.01493 -0.06548 -0.00608 -0.00841 -0.01788 158 21 H 1S 0.07444 0.02325 -0.06598 0.03057 -0.01514 159 2S -0.01540 -0.06212 -0.00771 -0.00432 -0.01769 146 147 148 149 150 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 2.83350 2.83585 2.98079 3.11601 3.42118 1 1 C 1S -0.01019 -0.00372 -0.14796 -0.00058 0.05359 2 2S 0.08031 0.12130 -0.65466 -0.01648 0.02064 3 2PX 0.05522 0.16427 -0.01431 0.26684 -0.08465 4 2PY 0.21462 0.10170 -0.02617 -0.25510 -0.08574 5 2PZ -0.00004 -0.00006 -0.00029 -0.00006 0.00002 6 3S 0.57888 0.20805 9.53455 0.09596 -3.11146 7 3PX 0.41951 0.69572 3.81753 1.14280 -1.47954 8 3PY 1.06619 0.23680 3.65613 -1.29987 -1.45008 9 3PZ 0.00160 0.00156 0.00043 0.00015 -0.00049 10 4XX -0.41441 0.48299 0.30416 0.64534 -0.09933 11 4YY 0.55900 -0.37225 0.26476 -0.63941 -0.08962 12 4ZZ -0.06501 -0.03591 -0.65176 -0.00017 0.23387 13 4XY -0.42825 -0.36087 0.19300 0.00421 0.68688 14 4XZ -0.00131 0.00047 0.00024 0.00003 0.00017 15 4YZ 0.00041 -0.00136 0.00026 -0.00003 0.00008 16 2 C 1S 0.00659 -0.00822 0.10625 0.00001 -0.06982 17 2S 0.17479 -0.04986 0.73066 0.00196 0.00912 18 2PX 0.08241 0.42997 0.02925 0.38373 -0.02262 19 2PY 0.18300 0.09352 -0.10995 0.10631 0.08985 20 2PZ -0.00001 -0.00019 0.00008 -0.00001 -0.00004 21 3S -0.34548 0.41374 -9.29039 0.03142 3.40965 22 3PX 0.19317 0.67233 1.38719 1.72583 -0.49193 23 3PY -0.43134 0.42592 -5.11523 0.47060 1.79785 24 3PZ -0.00027 -0.00086 0.00081 -0.00066 -0.00027 25 4XX -0.21540 -0.14124 -0.28197 -0.29683 0.57316 26 4YY 0.36417 0.14061 -0.28947 0.29991 -0.42551 27 4ZZ 0.01029 -0.03985 0.46172 -0.00092 -0.29968 28 4XY -0.06959 0.55211 0.01011 0.59649 0.33054 29 4XZ -0.00095 0.00069 0.00046 -0.00008 -0.00018 30 4YZ -0.00041 -0.00020 0.00028 -0.00020 -0.00002 31 3 C 1S -0.00138 0.01098 -0.14930 0.00111 0.05369 32 2S 0.03920 -0.13222 -0.66137 0.01387 0.02263 33 2PX -0.04574 0.26699 0.03017 0.10404 0.11702 34 2PY 0.10072 -0.01226 -0.00933 0.35447 -0.02913 35 2PZ 0.00009 -0.00005 0.00014 -0.00019 0.00001 36 3S 0.23556 -0.63123 9.57890 -0.09645 -3.12286 37 3PX -0.22783 1.22475 -5.17291 0.37263 2.00384 38 3PY 0.43847 0.02763 1.31105 1.71576 -0.54135 39 3PZ -0.00037 0.00117 -0.00018 -0.00042 0.00020 40 4XX -0.34730 0.21560 0.43342 -0.33123 0.42007 41 4YY 0.39421 -0.39676 0.14101 0.31874 -0.60991 42 4ZZ -0.00260 0.07819 -0.65866 0.00581 0.23403 43 4XY -0.55333 -0.47374 -0.08935 -0.64083 -0.34448 44 4XZ -0.00022 0.00066 0.00012 0.00025 0.00018 45 4YZ -0.00101 0.00063 -0.00034 -0.00010 0.00044 46 4 C 1S -0.00961 0.00011 0.10337 0.00002 -0.06973 47 2S -0.10321 -0.11168 0.72424 0.00703 0.00945 48 2PX -0.15811 0.31517 0.07911 -0.28278 -0.06776 49 2PY 0.29072 -0.14300 0.07705 0.28149 -0.06196 50 2PZ 0.00014 0.00005 -0.00011 0.00006 0.00009 51 3S 0.37208 -0.07759 -9.11279 -0.05097 3.39079 52 3PX -0.65093 0.19293 3.72981 -1.20235 -1.30308 53 3PY 0.22144 -0.50617 3.67831 1.25324 -1.32827 54 3PZ -0.00038 -0.00021 -0.00254 -0.00021 0.00094 55 4XX 0.34510 -0.40586 -0.28118 0.59560 0.07328 56 4YY -0.43064 0.26954 -0.27813 -0.59516 0.07292 57 4ZZ -0.03733 0.01783 0.44788 -0.00156 -0.29968 58 4XY -0.28796 -0.21605 -0.01857 -0.00273 -0.66368 59 4XZ 0.00036 -0.00024 0.00027 -0.00025 0.00005 60 4YZ -0.00012 0.00048 0.00030 0.00028 0.00009 61 5 C 1S 0.00865 -0.00469 -0.14629 0.00114 0.05359 62 2S -0.14154 0.03401 -0.64632 0.01303 0.01736 63 2PX -0.08307 0.12703 -0.00539 -0.35763 -0.03286 64 2PY 0.24659 -0.03988 0.02679 -0.08711 0.11574 65 2PZ -0.00002 0.00007 0.00020 0.00012 0.00000 66 3S -0.48213 0.11827 9.47127 -0.09120 -3.09641 67 3PX -0.41306 0.64684 1.43351 -1.60781 -0.53300 68 3PY 1.04437 -0.11150 -5.02578 -0.51721 1.99727 69 3PZ 0.00181 -0.00056 -0.00077 0.00099 0.00043 70 4XX -0.41540 0.47412 0.13789 -0.32381 -0.60881 71 4YY 0.23976 -0.41928 0.42299 0.31166 0.42171 72 4ZZ 0.06372 -0.03937 -0.64306 0.00607 0.23421 73 4XY -0.37282 -0.54264 -0.10585 0.64198 -0.34342 74 4XZ 0.00056 -0.00138 -0.00042 0.00019 0.00047 75 4YZ 0.00081 -0.00026 0.00021 -0.00033 0.00025 76 6 C 1S 0.00667 0.00469 0.10030 -0.00016 -0.06980 77 2S -0.02921 0.12307 0.71764 0.00199 0.01062 78 2PX 0.04918 0.16887 -0.10187 -0.09994 0.08733 79 2PY 0.43768 0.06455 0.02860 -0.38682 -0.02447 80 2PZ -0.00021 -0.00002 0.00007 0.00008 -0.00005 81 3S -0.41305 0.01405 -8.92197 0.04070 3.37105 82 3PX 0.12114 -0.17473 -4.99949 -0.42993 1.79503 83 3PY 0.71341 0.31347 1.33542 -1.63972 -0.47311 84 3PZ -0.00064 -0.00033 0.00143 0.00009 -0.00048 85 4XX 0.17736 0.41472 -0.29555 -0.29695 -0.42389 86 4YY -0.26947 -0.25133 -0.25030 0.30054 0.56820 87 4ZZ 0.04283 0.00699 0.43315 -0.00177 -0.30051 88 4XY 0.50038 -0.02014 0.01032 -0.59445 0.33389 89 4XZ -0.00020 -0.00053 0.00038 0.00013 -0.00001 90 4YZ 0.00058 -0.00111 0.00033 0.00019 -0.00014 91 7 H 1S -0.18376 0.05768 -0.04239 -0.00093 0.24658 92 2S -0.04228 0.02516 -1.19295 0.00117 0.28178 93 8 H 1S 0.13985 0.13129 -0.04272 -0.00376 0.24517 94 2S 0.00659 0.01164 -1.17958 -0.00420 0.28730 95 9 H 1S 0.03592 -0.18370 -0.04379 -0.00091 0.24355 96 2S -0.01484 0.01312 -1.16586 0.00103 0.29235 97 10 C 1S -0.02905 -0.02625 0.03920 0.00280 0.03209 98 2S -0.02957 -0.02265 0.06152 0.04420 -0.26077 99 2PX 0.08364 0.07718 -0.06135 -0.01606 -0.10717 100 2PY 0.08639 0.06005 -0.06944 0.00466 -0.11233 101 2PZ 0.00029 0.00036 0.00021 0.00007 0.00007 102 3S 0.84115 0.63954 0.70224 -0.18680 -0.63956 103 3PX 0.26520 0.25012 0.06001 -0.05430 -0.16361 104 3PY 0.33785 0.28598 0.14249 0.01407 -0.17031 105 3PZ -0.00198 -0.00205 -0.00053 -0.00047 -0.00071 106 4XX -0.12854 0.20583 -0.06346 0.12851 0.05354 107 4YY 0.21475 -0.17807 -0.06192 -0.14036 0.07161 108 4ZZ -0.14550 -0.08988 0.21407 -0.00418 0.13788 109 4XY 0.19874 0.20763 -0.27156 0.00140 -0.17005 110 4XZ 0.00222 -0.00073 -0.00032 -0.00002 -0.00083 111 4YZ -0.00027 0.00206 0.00000 -0.00003 -0.00081 112 11 H 1S -0.03559 0.06755 -0.01524 0.01595 -0.04930 113 2S 0.04774 0.01971 0.06608 0.04996 0.03616 114 12 H 1S 0.00928 -0.03427 -0.02565 0.01599 -0.01811 115 2S -0.02530 0.01476 0.01260 0.00788 0.01697 116 13 H 1S 0.00607 -0.03317 -0.02597 0.01605 -0.01652 117 2S -0.02629 0.01171 0.01143 0.00821 0.01562 118 14 C 1S -0.01019 0.03676 0.03942 -0.00304 0.03199 119 2S -0.04698 0.02184 0.06416 -0.04204 -0.25970 120 2PX -0.02360 0.14391 0.08698 -0.01177 0.14925 121 2PY 0.01245 -0.03020 -0.02859 -0.01252 -0.04302 122 2PZ -0.00017 0.00022 -0.00012 0.00004 -0.00005 123 3S 0.32447 -0.96606 0.71673 0.16908 -0.64071 124 3PX -0.12763 0.49716 -0.12929 -0.03489 0.22743 125 3PY 0.10973 -0.23670 0.08116 -0.04323 -0.06190 126 3PZ 0.00084 -0.00168 0.00037 -0.00025 0.00037 127 4XX -0.07032 -0.28188 -0.26890 -0.06014 -0.07044 128 4YY 0.13349 0.22392 0.14243 0.07280 0.19450 129 4ZZ -0.07280 0.14419 0.21488 0.00138 0.13749 130 4XY -0.27099 0.06361 0.13492 -0.13414 0.07465 131 4XZ 0.00069 -0.00069 -0.00008 0.00009 -0.00061 132 4YZ 0.00126 0.00072 -0.00003 -0.00002 0.00011 133 15 H 1S -0.07769 -0.04902 -0.01608 -0.01536 -0.04935 134 2S 0.05984 -0.05618 0.06038 -0.04936 0.03768 135 16 H 1S 0.02138 0.02559 -0.02540 -0.01505 -0.01765 136 2S -0.03318 0.00472 0.01391 -0.00743 0.01646 137 17 H 1S 0.01970 0.02609 -0.02564 -0.01506 -0.01674 138 2S -0.03317 0.00621 0.01315 -0.00767 0.01572 139 18 C 1S 0.03757 -0.00902 0.03900 -0.00303 0.03217 140 2S 0.05054 0.02092 0.05989 -0.04237 -0.26091 141 2PX -0.04025 0.02106 -0.01894 0.01607 -0.03759 142 2PY 0.13394 -0.04017 0.09143 -0.00371 0.15078 143 2PZ 0.00041 -0.00009 -0.00017 0.00002 -0.00007 144 3S -1.00931 0.19316 0.68610 0.16744 -0.64018 145 3PX -0.02300 0.01980 -0.00933 0.04569 -0.05989 146 3PY 0.56587 -0.13720 -0.14533 -0.01128 0.22874 147 3PZ -0.00250 0.00061 0.00066 -0.00028 0.00048 148 4XX 0.18585 0.03284 0.14147 -0.06235 0.18514 149 4YY -0.27060 -0.05962 -0.26371 0.07492 -0.05971 150 4ZZ 0.16307 -0.00404 0.21078 0.00160 0.13801 151 4XY 0.07621 -0.30507 0.13789 0.13555 0.09558 152 4XZ 0.00020 0.00197 0.00014 0.00001 0.00018 153 4YZ -0.00103 0.00100 -0.00012 -0.00004 -0.00082 154 19 H 1S -0.00256 0.09018 -0.01679 -0.01553 -0.04925 155 2S -0.07908 -0.01015 0.06314 -0.04575 0.03680 156 20 H 1S 0.01279 -0.03311 -0.02459 -0.01492 -0.01769 157 2S 0.02099 0.02242 0.01404 -0.00854 0.01645 158 21 H 1S 0.01405 -0.03157 -0.02487 -0.01497 -0.01649 159 2S 0.02285 0.02122 0.01290 -0.00886 0.01547 151 152 153 154 155 (A)--V (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.10883 4.12513 4.13101 4.22563 4.24549 1 1 C 1S -0.17897 0.18006 -0.19659 0.04145 0.04401 2 2S 1.33537 -1.05388 1.20758 -0.18241 -0.21186 3 2PX 0.05602 -0.05723 -0.09155 -0.01108 0.10486 4 2PY 0.03101 0.09356 0.07706 0.16915 -0.02670 5 2PZ 0.00005 -0.00013 0.00012 -0.00006 -0.00016 6 3S -0.81831 -0.64072 0.48766 -0.32681 -0.48185 7 3PX -0.67532 0.00752 0.08523 -0.14292 -0.12915 8 3PY -0.72902 -0.17811 -0.14971 -0.19137 -0.28387 9 3PZ 0.00008 0.00014 0.00002 0.00045 0.00072 10 4XX -0.70206 0.57988 -0.81244 0.08384 0.23091 11 4YY -0.72855 0.72272 -0.65069 0.24857 0.08860 12 4ZZ -0.70732 0.69879 -0.76448 0.14725 0.16024 13 4XY -0.00522 -0.01785 0.00794 -0.16437 -0.05994 14 4XZ -0.00006 0.00011 -0.00012 -0.00007 0.00002 15 4YZ -0.00007 0.00012 -0.00013 -0.00003 0.00003 16 2 C 1S -0.20439 0.22176 0.06153 0.05264 -0.17487 17 2S 1.25990 -1.37586 -0.38281 -0.30364 1.01501 18 2PX -0.00675 0.04294 -0.18991 0.06760 0.03544 19 2PY 0.04539 0.04891 -0.03759 0.04283 -0.06266 20 2PZ -0.00002 0.00001 -0.00002 0.00018 0.00016 21 3S 1.51520 -0.59856 -0.13208 -0.27325 0.91482 22 3PX -0.21337 -0.03547 0.27496 -0.20597 -0.06822 23 3PY 0.79277 -0.11172 0.06536 -0.14550 0.20654 24 3PZ -0.00013 -0.00023 0.00022 -0.00080 -0.00099 25 4XX -0.66285 0.81998 0.29091 0.21559 -0.75085 26 4YY -0.74643 0.85663 0.17960 0.21051 -0.67876 27 4ZZ -0.77397 0.86061 0.23955 0.20083 -0.66694 28 4XY 0.03139 0.03087 -0.10949 0.01167 -0.02927 29 4XZ -0.00012 0.00007 0.00001 0.00003 0.00009 30 4YZ -0.00006 0.00001 -0.00001 0.00006 -0.00001 31 3 C 1S -0.19236 0.04850 0.25170 -0.06625 0.02923 32 2S 1.41237 -0.27140 -1.50548 0.32868 -0.18981 33 2PX -0.06221 0.02692 -0.03849 0.08731 -0.01811 34 2PY 0.00595 0.15547 -0.02605 -0.05761 -0.16326 35 2PZ -0.00004 -0.00012 0.00010 -0.00009 -0.00014 36 3S -0.77458 -0.23720 -0.78404 0.58438 -0.17682 37 3PX 0.93720 0.02848 0.09449 -0.30958 0.07459 38 3PY -0.27877 -0.16855 0.06887 0.13823 0.09709 39 3PZ -0.00002 0.00041 -0.00006 0.00042 0.00121 40 4XX -0.76309 0.10785 0.92263 -0.14505 0.20967 41 4YY -0.75872 0.23746 0.93286 -0.35914 0.01762 42 4ZZ -0.75961 0.18775 0.97715 -0.24130 0.11297 43 4XY 0.01041 -0.09949 0.03662 -0.04788 0.07934 44 4XZ -0.00007 0.00006 0.00012 -0.00001 -0.00001 45 4YZ 0.00000 -0.00003 -0.00004 0.00007 0.00005 46 4 C 1S -0.17739 -0.19884 0.15627 0.13191 0.23271 47 2S 1.07784 1.23885 -0.94464 -0.78294 -1.36562 48 2PX -0.02684 -0.07962 -0.12092 -0.00061 -0.08382 49 2PY -0.04534 0.11117 0.08504 -0.07532 -0.00817 50 2PZ 0.00006 0.00001 -0.00001 0.00010 0.00029 51 3S 1.51372 0.61233 -0.54125 -0.60940 -1.00155 52 3PX -0.58682 0.04146 0.22603 -0.12288 0.08994 53 3PY -0.58034 -0.25974 -0.07625 0.31343 0.03299 54 3PZ 0.00031 -0.00013 0.00015 -0.00056 -0.00135 55 4XX -0.60388 -0.67456 0.66334 0.54833 0.96163 56 4YY -0.58683 -0.82137 0.49681 0.54254 0.93549 57 4ZZ -0.66834 -0.77040 0.60499 0.50566 0.89465 58 4XY -0.06070 -0.00150 0.00721 -0.04409 -0.11779 59 4XZ -0.00005 0.00002 0.00001 -0.00007 0.00010 60 4YZ -0.00004 -0.00002 -0.00001 0.00011 -0.00004 61 5 C 1S -0.15683 -0.26607 -0.08666 0.00656 -0.05213 62 2S 1.20963 1.60895 0.53689 0.00760 0.21852 63 2PX 0.02299 0.04195 -0.14647 -0.13413 -0.10062 64 2PY -0.05843 0.02948 -0.04094 -0.10303 0.13986 65 2PZ -0.00005 -0.00014 0.00011 -0.00010 -0.00014 66 3S -0.89923 0.73090 0.18624 -0.12719 0.41805 67 3PX -0.24037 -0.00787 0.22678 -0.13248 -0.06161 68 3PY 0.98719 0.00197 0.10053 0.08811 -0.40512 69 3PZ 0.00000 0.00003 -0.00049 0.00079 0.00111 70 4XX -0.63466 -0.96909 -0.36865 0.04532 -0.41336 71 4YY -0.64464 -0.97959 -0.27624 0.00023 -0.00841 72 4ZZ -0.62114 -1.03468 -0.33727 0.01865 -0.18327 73 4XY -0.00291 -0.03878 0.10523 0.16210 -0.06417 74 4XZ 0.00000 0.00002 0.00003 -0.00001 0.00011 75 4YZ -0.00007 -0.00017 -0.00011 -0.00012 0.00005 76 6 C 1S -0.15878 -0.06846 -0.25830 -0.26219 0.06823 77 2S 0.95220 0.41487 1.57498 1.55627 -0.40696 78 2PX 0.05113 0.04574 -0.04211 -0.07327 0.03151 79 2PY -0.02286 0.18582 -0.04011 0.04151 0.05845 80 2PZ -0.00003 0.00007 -0.00001 0.00012 0.00020 81 3S 1.51718 0.31053 0.94346 1.11745 -0.29542 82 3PX 0.80184 0.01687 0.24587 0.10336 -0.08808 83 3PY -0.20757 -0.30670 0.02432 -0.15029 -0.40837 84 3PZ -0.00019 -0.00046 0.00015 -0.00064 -0.00113 85 4XX -0.56914 -0.20077 -0.97646 -0.98031 0.24305 86 4YY -0.46952 -0.29869 -0.94157 -1.16541 0.32427 87 4ZZ -0.59550 -0.26361 -0.99921 -1.00941 0.26366 88 4XY 0.02742 0.10779 -0.02311 -0.05628 0.02396 89 4XZ -0.00007 0.00002 -0.00004 0.00004 0.00001 90 4YZ -0.00015 -0.00005 -0.00008 0.00023 -0.00010 91 7 H 1S 0.13629 -0.09887 -0.02657 -0.02409 0.06519 92 2S 0.08410 0.11277 0.03568 0.02019 -0.10412 93 8 H 1S 0.12294 0.08946 -0.06823 -0.04446 -0.05261 94 2S 0.09456 -0.08015 0.08062 0.06462 0.20674 95 9 H 1S 0.11363 0.03145 0.11196 0.06103 -0.00165 96 2S 0.10104 -0.02203 -0.11163 -0.17730 0.06737 97 10 C 1S -0.09889 0.11725 -0.11021 0.25409 0.15149 98 2S 0.60118 -0.66968 0.61617 -1.43712 -0.81504 99 2PX 0.03072 -0.03435 0.03536 0.02223 0.00034 100 2PY 0.01986 -0.01596 0.02660 0.03000 0.01276 101 2PZ 0.00045 -0.00050 0.00059 -0.00029 -0.00031 102 3S 0.00357 -0.49863 0.42393 -1.33934 -0.89738 103 3PX -0.18073 0.06397 -0.08310 -0.00291 -0.02540 104 3PY -0.10694 -0.01146 -0.01748 -0.05141 -0.03503 105 3PZ -0.00252 0.00211 -0.00258 0.00111 0.00105 106 4XX -0.34590 0.40867 -0.37158 0.97020 0.54841 107 4YY -0.34314 0.40946 -0.37264 0.95657 0.56383 108 4ZZ -0.39404 0.45491 -0.43218 0.97455 0.57736 109 4XY 0.06794 -0.05403 0.06156 0.01848 -0.00161 110 4XZ -0.00001 0.00005 0.00014 0.00007 -0.00006 111 4YZ 0.00023 -0.00033 0.00015 -0.00008 -0.00010 112 11 H 1S 0.04788 -0.04005 0.03355 -0.04866 -0.02835 113 2S -0.07272 0.07869 -0.08631 0.22060 0.15394 114 12 H 1S 0.04589 -0.03713 0.04227 -0.05542 -0.02859 115 2S -0.12940 0.14707 -0.14937 0.26904 0.16813 116 13 H 1S 0.04618 -0.03770 0.04265 -0.05585 -0.02905 117 2S -0.13166 0.14947 -0.15254 0.27030 0.17023 118 14 C 1S -0.10434 0.04442 0.15386 -0.25445 -0.05193 119 2S 0.63237 -0.26010 -0.86615 1.41649 0.31959 120 2PX -0.04039 0.00704 0.05388 0.02162 0.02429 121 2PY 0.00254 0.00643 -0.00246 -0.01534 -0.00610 122 2PZ -0.00026 0.00009 0.00042 -0.00026 0.00009 123 3S 0.02999 -0.19244 -0.63923 1.38035 0.23031 124 3PX 0.21239 -0.00852 -0.08471 -0.03835 -0.00362 125 3PY -0.00493 -0.03220 -0.05022 0.04742 0.00235 126 3PZ 0.00140 -0.00051 -0.00178 0.00095 -0.00070 127 4XX -0.30862 0.15315 0.47138 -0.95312 -0.23579 128 4YY -0.41612 0.17174 0.58495 -0.94651 -0.19556 129 4ZZ -0.41559 0.16965 0.59982 -0.97573 -0.19907 130 4XY -0.03627 0.00895 0.03892 0.00097 0.00498 131 4XZ 0.00007 0.00004 -0.00010 0.00004 0.00003 132 4YZ -0.00010 0.00014 0.00013 -0.00009 -0.00008 133 15 H 1S 0.04936 -0.01792 -0.04799 0.04913 0.00932 134 2S -0.07927 0.01819 0.11231 -0.22316 -0.03510 135 16 H 1S 0.04850 -0.00980 -0.05381 0.05473 0.01066 136 2S -0.13763 0.05013 0.20245 -0.27548 -0.04551 137 17 H 1S 0.04866 -0.00996 -0.05416 0.05507 0.01066 138 2S -0.13895 0.05051 0.20462 -0.27688 -0.04457 139 18 C 1S -0.08736 -0.16151 -0.03658 0.15058 -0.36029 140 2S 0.53395 0.92037 0.19778 -0.86840 1.99631 141 2PX 0.01422 0.02870 0.00494 0.00832 -0.00312 142 2PY -0.02772 -0.04920 -0.02254 -0.02935 0.05032 143 2PZ -0.00031 -0.00059 -0.00021 0.00010 -0.00027 144 3S -0.04619 0.62351 0.13516 -0.76962 2.01192 145 3PX -0.09178 -0.09959 -0.03198 0.03061 0.01425 146 3PY 0.18085 0.05949 0.03031 0.03596 -0.05003 147 3PZ 0.00173 0.00262 0.00102 -0.00072 0.00076 148 4XX -0.35021 -0.62005 -0.13849 0.57270 -1.33155 149 4YY -0.25871 -0.49463 -0.09410 0.58902 -1.38590 150 4ZZ -0.34974 -0.62965 -0.14488 0.57828 -1.37498 151 4XY -0.03032 -0.04066 -0.01291 -0.02153 0.00912 152 4XZ 0.00007 0.00015 -0.00009 -0.00008 -0.00002 153 4YZ 0.00012 0.00025 0.00001 0.00007 0.00003 154 19 H 1S 0.04283 0.05528 0.01016 -0.02834 0.06709 155 2S -0.06555 -0.10991 -0.03353 0.11326 -0.37594 156 20 H 1S 0.04209 0.05615 0.01775 -0.03378 0.07253 157 2S -0.11371 -0.20972 -0.05819 0.15601 -0.38829 158 21 H 1S 0.04227 0.05667 0.01777 -0.03385 0.07311 159 2S -0.11528 -0.21260 -0.05937 0.15627 -0.39014 156 157 158 159 (A)--V (A)--V (A)--V (A)--V EIGENVALUES -- 4.26586 4.43285 4.44273 4.74403 1 1 C 1S 0.00811 0.20464 0.20367 -0.21744 2 2S -0.10299 -1.23513 -1.21848 1.06121 3 2PX -0.13907 0.08818 -0.04260 -0.08068 4 2PY -0.05028 -0.04655 0.07795 -0.08547 5 2PZ -0.00002 -0.00002 -0.00002 0.00014 6 3S -0.14774 -1.24499 -1.33738 3.37148 7 3PX 0.03364 -0.24806 0.00971 0.95874 8 3PY 0.10169 0.20436 -0.02161 0.97081 9 3PZ -0.00033 -0.00063 -0.00059 -0.00022 10 4XX -0.03814 0.99188 0.87208 -1.00455 11 4YY 0.06371 0.88455 0.99565 -1.00684 12 4ZZ 0.04129 0.76291 0.75825 -0.74460 13 4XY 0.23099 0.00642 0.01434 0.10718 14 4XZ 0.00018 0.00019 0.00016 -0.00011 15 4YZ 0.00014 0.00015 0.00019 -0.00014 16 2 C 1S 0.21003 -0.17860 0.04348 0.18982 17 2S -1.24049 1.04758 -0.25333 -0.92045 18 2PX -0.00786 0.07190 0.15656 -0.03900 19 2PY 0.04091 -0.11038 0.07524 0.14971 20 2PZ -0.00009 -0.00009 -0.00025 -0.00001 21 3S -0.72103 1.40835 -0.34581 -3.27613 22 3PX -0.01493 -0.16549 -0.22543 0.32056 23 3PY 0.09475 0.19916 -0.11492 -1.29098 24 3PZ 0.00027 0.00061 0.00092 0.00027 25 4XX 0.97827 -0.90840 0.14965 1.00158 26 4YY 0.74834 -0.74277 0.25539 0.76556 27 4ZZ 0.81149 -0.65054 0.15773 0.63840 28 4XY 0.07518 -0.00967 0.15056 0.07792 29 4XZ -0.00031 0.00000 -0.00006 -0.00003 30 4YZ -0.00009 0.00002 -0.00013 0.00000 31 3 C 1S 0.00971 0.08099 -0.27542 -0.21641 32 2S -0.12433 -0.48388 1.65308 1.05823 33 2PX 0.15572 -0.04788 0.02752 0.11372 34 2PY 0.01039 -0.10997 -0.04106 -0.02830 35 2PZ 0.00002 0.00022 0.00003 -0.00005 36 3S -0.11269 -0.50389 1.76830 3.34397 37 3PX -0.08860 0.06918 -0.03423 -1.33341 38 3PY 0.13958 0.15448 -0.09690 0.29851 39 3PZ 0.00006 -0.00083 -0.00057 0.00002 40 4XX 0.18772 0.40515 -1.25887 -0.92136 41 4YY -0.14630 0.33719 -1.27197 -1.08229 42 4ZZ 0.04915 0.30104 -1.02536 -0.74103 43 4XY -0.16912 0.08156 0.03445 -0.05179 44 4XZ 0.00017 0.00004 -0.00014 -0.00004 45 4YZ 0.00010 -0.00002 0.00013 0.00019 46 4 C 1S 0.07293 0.11769 0.13872 0.19235 47 2S -0.44315 -0.68858 -0.82093 -0.93607 48 2PX 0.00614 -0.15442 0.02111 -0.11257 49 2PY -0.00880 0.03042 -0.15326 -0.10768 50 2PZ 0.00015 -0.00007 0.00001 0.00003 51 3S -0.17678 -0.98918 -0.97269 -3.26996 52 3PX -0.26072 0.25396 0.12898 0.98658 53 3PY 0.02859 -0.00046 0.07716 0.89009 54 3PZ -0.00045 0.00062 0.00034 -0.00057 55 4XX 0.31895 0.65147 0.53570 0.89462 56 4YY 0.29604 0.44063 0.74862 0.89682 57 4ZZ 0.28625 0.42654 0.50618 0.64739 58 4XY -0.09617 -0.05174 -0.06947 -0.15878 59 4XZ -0.00005 -0.00018 0.00008 -0.00001 60 4YZ 0.00003 0.00008 -0.00018 0.00000 61 5 C 1S 0.01552 -0.28132 0.06806 -0.21910 62 2S -0.08836 1.69310 -0.41290 1.06697 63 2PX -0.02666 -0.04110 -0.12210 -0.03248 64 2PY 0.06230 0.02585 -0.03626 0.11268 65 2PZ 0.00001 0.00003 0.00020 -0.00006 66 3S -0.38940 1.75393 -0.43486 3.40837 67 3PX -0.11712 0.23742 0.29017 0.41034 68 3PY 0.08167 0.01797 0.07236 -1.29890 69 3PZ 0.00036 -0.00090 -0.00069 -0.00012 70 4XX -0.07633 -1.27841 0.26374 -1.09235 71 4YY 0.13716 -1.29561 0.36228 -0.93173 72 4ZZ 0.06172 -1.04901 0.25432 -0.75043 73 4XY -0.05556 0.02241 0.07254 -0.05532 74 4XZ 0.00005 0.00017 0.00000 0.00024 75 4YZ 0.00011 -0.00021 0.00004 -0.00007 76 6 C 1S 0.04297 0.05083 -0.17447 0.19463 77 2S -0.26134 -0.30268 1.03119 -0.95159 78 2PX -0.00946 0.07858 -0.10501 0.15082 79 2PY -0.01025 0.16199 0.08251 -0.04136 80 2PZ -0.00009 -0.00023 -0.00004 -0.00004 81 3S -0.12371 -0.36839 1.28076 -3.25470 82 3PX 0.17401 -0.04794 0.21727 -1.26958 83 3PY 0.03575 0.07364 -0.00152 0.36596 84 3PZ 0.00025 0.00089 0.00042 0.00042 85 4XX 0.12428 0.29291 -0.72724 0.78682 86 4YY 0.24214 0.17575 -0.89225 1.02757 87 4ZZ 0.17084 0.18550 -0.63429 0.65563 88 4XY 0.04825 0.16161 0.00340 0.08113 89 4XZ -0.00011 -0.00011 0.00002 0.00000 90 4YZ -0.00022 -0.00005 -0.00006 0.00000 91 7 H 1S -0.02639 0.05507 -0.01292 -0.08083 92 2S 0.26949 -0.12293 0.03205 -0.11372 93 8 H 1S 0.02035 -0.03625 -0.04982 -0.08533 94 2S 0.12607 0.06492 0.12529 -0.09961 95 9 H 1S 0.03200 -0.01908 0.06362 -0.08993 96 2S 0.08905 0.03874 -0.14101 -0.08476 97 10 C 1S -0.28275 -0.13580 -0.14903 0.07452 98 2S 1.58293 0.80546 0.86510 -0.46089 99 2PX -0.04131 -0.05691 -0.05822 0.05684 100 2PY -0.04257 -0.05625 -0.05066 0.04935 101 2PZ 0.00000 -0.00048 -0.00045 0.00050 102 3S 1.55203 0.90646 1.03709 -0.25072 103 3PX 0.02575 0.10721 0.08236 0.01971 104 3PY -0.01302 0.03447 0.05454 0.03260 105 3PZ 0.00008 0.00154 0.00150 -0.00032 106 4XX -1.08417 -0.58490 -0.63867 0.36081 107 4YY -1.09310 -0.60111 -0.64519 0.36981 108 4ZZ -1.07661 -0.49237 -0.53804 0.25044 109 4XY -0.05390 -0.09082 -0.09193 0.07301 110 4XZ -0.00003 -0.00006 -0.00013 0.00015 111 4YZ -0.00021 -0.00011 -0.00008 0.00010 112 11 H 1S 0.05110 0.01987 0.02037 -0.01787 113 2S -0.32748 -0.15799 -0.18664 0.08745 114 12 H 1S 0.05636 0.00371 0.00597 0.00548 115 2S -0.29975 -0.10793 -0.13735 0.05546 116 13 H 1S 0.05671 0.00315 0.00548 0.00646 117 2S -0.30048 -0.10610 -0.13564 0.05391 118 14 C 1S -0.31868 -0.03788 0.19174 0.07552 119 2S 1.78121 0.24501 -1.12163 -0.46295 120 2PX 0.06427 0.02902 -0.10181 -0.07425 121 2PY -0.02046 -0.00644 0.02150 0.01584 122 2PZ -0.00001 0.00010 -0.00034 -0.00028 123 3S 1.74922 0.24178 -1.33057 -0.25580 124 3PX -0.02237 -0.04707 0.14227 -0.03371 125 3PY -0.01939 -0.02184 0.00384 0.02066 126 3PZ 0.00002 -0.00002 0.00116 0.00024 127 4XX -1.26748 -0.20041 0.91982 0.42027 128 4YY -1.18383 -0.15309 0.74250 0.31594 129 4ZZ -1.21293 -0.13774 0.69220 0.25387 130 4XY 0.03440 0.02033 -0.06772 -0.04190 131 4XZ -0.00008 -0.00006 0.00008 0.00007 132 4YZ 0.00008 0.00010 -0.00001 0.00000 133 15 H 1S 0.05819 0.00508 -0.02644 -0.01853 134 2S -0.36065 -0.03845 0.23464 0.08951 135 16 H 1S 0.06246 0.00025 -0.00601 0.00616 136 2S -0.33769 -0.01780 0.16755 0.05647 137 17 H 1S 0.06267 0.00002 -0.00564 0.00669 138 2S -0.33809 -0.01754 0.16625 0.05558 139 18 C 1S -0.11120 0.19951 -0.06413 0.07435 140 2S 0.64054 -1.17133 0.35868 -0.46072 141 2PX -0.00936 0.03254 -0.01344 0.02340 142 2PY 0.02869 -0.10585 0.02492 -0.07085 143 2PZ 0.00011 -0.00050 0.00008 -0.00039 144 3S 0.56784 -1.33744 0.44560 -0.25728 145 3PX 0.02473 -0.08689 -0.00863 -0.00403 146 3PY 0.03568 0.11231 -0.03383 -0.03723 147 3PZ -0.00062 0.00169 0.00002 0.00041 148 4XX -0.41371 0.76387 -0.24420 0.30781 149 4YY -0.46598 0.96333 -0.29034 0.42295 150 4ZZ -0.42298 0.72383 -0.23334 0.24890 151 4XY 0.01438 -0.05543 0.01987 -0.03112 152 4XZ -0.00002 -0.00003 0.00000 -0.00010 153 4YZ -0.00011 0.00010 -0.00009 0.00007 154 19 H 1S 0.02143 -0.02880 0.00727 -0.01828 155 2S -0.15066 0.24013 -0.07956 0.09006 156 20 H 1S 0.02316 -0.00795 0.00606 0.00661 157 2S -0.11497 0.17007 -0.07003 0.05422 158 21 H 1S 0.02327 -0.00739 0.00587 0.00734 159 2S -0.11462 0.16815 -0.06985 0.05293 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 2.05235 2 2S -0.06459 0.33546 3 2PX -0.00276 0.00447 0.42164 4 2PY -0.00281 0.00366 -0.00795 0.42309 5 2PZ -0.00002 0.00003 0.00001 0.00002 0.32885 6 3S -0.16686 0.25755 0.01221 0.01438 0.00020 7 3PX -0.00008 -0.01165 0.07085 -0.01429 -0.00024 8 3PY -0.00006 -0.00777 -0.03141 0.05336 -0.00023 9 3PZ -0.00001 0.00001 -0.00001 -0.00001 0.20676 10 4XX -0.01675 -0.00371 0.01014 -0.01084 -0.00001 11 4YY -0.01672 -0.00363 -0.01120 0.01001 -0.00001 12 4ZZ -0.01127 -0.01556 -0.00021 -0.00060 0.00000 13 4XY -0.00040 0.00035 -0.00922 -0.00949 0.00000 14 4XZ 0.00000 0.00001 -0.00003 -0.00001 0.00572 15 4YZ 0.00000 0.00001 -0.00001 -0.00003 0.00587 16 2 C 1S 0.01704 -0.03438 -0.07751 0.02094 0.00000 17 2S -0.03415 0.05986 0.15611 -0.04776 -0.00004 18 2PX 0.07655 -0.15743 -0.29905 0.08672 0.00003 19 2PY -0.01987 0.03802 0.08006 -0.00332 -0.00003 20 2PZ -0.00003 0.00005 -0.00006 -0.00007 0.21087 21 3S 0.00496 0.02032 0.15853 -0.00218 0.00040 22 3PX 0.00993 -0.03309 -0.09953 0.07282 0.00015 23 3PY 0.00136 0.00848 0.02070 0.06053 0.00013 24 3PZ -0.00003 0.00005 -0.00012 -0.00015 0.14443 25 4XX -0.00614 0.01081 0.00370 -0.00566 0.00001 26 4YY 0.00248 -0.00614 -0.00918 0.00875 -0.00001 27 4ZZ 0.00191 -0.00436 -0.00645 0.00091 0.00000 28 4XY 0.00279 -0.00550 -0.00872 -0.00974 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 -0.01206 30 4YZ 0.00000 0.00000 0.00000 -0.00001 0.00266 31 3 C 1S -0.00356 0.00880 0.01528 0.00192 0.00000 32 2S 0.00877 -0.01913 -0.03744 -0.00256 -0.00001 33 2PX -0.01413 0.03362 0.04985 0.00208 0.00003 34 2PY -0.00591 0.01641 0.02395 0.00422 0.00000 35 2PZ 0.00001 -0.00002 0.00000 -0.00003 -0.01604 36 3S -0.00382 -0.00721 -0.05280 -0.06358 0.00002 37 3PX 0.00619 -0.00256 -0.01859 0.02911 0.00003 38 3PY -0.00828 0.01566 0.03577 0.05093 0.00044 39 3PZ 0.00001 -0.00003 0.00004 -0.00002 -0.02321 40 4XX -0.00195 0.00419 0.01110 -0.00206 -0.00001 41 4YY 0.00114 -0.00217 -0.00499 0.00130 0.00000 42 4ZZ 0.00002 0.00029 -0.00016 0.00001 0.00001 43 4XY -0.00002 -0.00015 0.00130 -0.00014 -0.00002 44 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00515 45 4YZ 0.00000 0.00000 0.00001 0.00000 -0.01007 46 4 C 1S -0.00316 0.00495 0.00561 0.00572 -0.00002 47 2S 0.00533 -0.01008 -0.01154 -0.01231 0.00010 48 2PX -0.00610 0.01278 -0.00135 0.02884 -0.00008 49 2PY -0.00610 0.01225 0.02849 -0.00061 -0.00007 50 2PZ 0.00003 -0.00005 0.00004 0.00005 -0.13239 51 3S 0.02304 -0.03358 -0.04547 -0.04005 -0.00067 52 3PX -0.01009 0.01613 0.00996 0.00641 0.00020 53 3PY -0.01131 0.01753 0.01618 0.01487 0.00007 54 3PZ 0.00003 -0.00004 0.00002 0.00002 -0.11412 55 4XX -0.00004 -0.00004 0.00154 -0.00159 -0.00001 56 4YY 0.00001 -0.00009 -0.00185 0.00149 -0.00001 57 4ZZ -0.00036 0.00047 0.00013 0.00010 0.00001 58 4XY 0.00022 -0.00073 -0.00013 -0.00027 0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00073 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00087 61 5 C 1S -0.00354 0.00863 0.00193 0.01513 0.00000 62 2S 0.00865 -0.01882 -0.00342 -0.03708 -0.00002 63 2PX -0.00598 0.01568 0.00508 0.02419 0.00001 64 2PY -0.01414 0.03393 0.00214 0.05012 0.00003 65 2PZ 0.00001 -0.00001 -0.00003 0.00000 -0.01520 66 3S -0.00299 -0.00865 -0.05579 -0.05252 0.00009 67 3PX -0.00653 0.01369 0.04104 0.01951 0.00066 68 3PY 0.00671 -0.00429 0.02497 -0.02063 0.00010 69 3PZ 0.00001 -0.00001 -0.00003 0.00006 -0.01624 70 4XX 0.00120 -0.00228 0.00137 -0.00529 0.00000 71 4YY -0.00196 0.00422 -0.00204 0.01113 -0.00001 72 4ZZ -0.00003 0.00036 -0.00013 -0.00002 0.00001 73 4XY -0.00005 -0.00012 -0.00010 0.00160 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00001 -0.01039 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00530 76 6 C 1S 0.01713 -0.03458 0.02097 -0.07808 -0.00001 77 2S -0.03432 0.06039 -0.04834 0.15697 -0.00004 78 2PX -0.01987 0.03789 -0.00363 0.08002 -0.00001 79 2PY 0.07665 -0.15683 0.08699 -0.29933 -0.00003 80 2PZ -0.00003 0.00005 -0.00005 -0.00011 0.21697 81 3S 0.00594 0.01515 0.00450 0.16407 0.00055 82 3PX 0.00141 0.00790 0.05585 0.01725 0.00016 83 3PY 0.01009 -0.03035 0.05381 -0.11529 0.00019 84 3PZ -0.00003 0.00006 -0.00012 -0.00014 0.14744 85 4XX 0.00247 -0.00611 0.00851 -0.00918 -0.00001 86 4YY -0.00608 0.01059 -0.00530 0.00366 0.00001 87 4ZZ 0.00192 -0.00432 0.00089 -0.00643 -0.00001 88 4XY 0.00274 -0.00542 -0.01018 -0.00865 0.00000 89 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00272 90 4YZ 0.00000 0.00000 0.00000 0.00001 -0.01197 91 7 H 1S 0.01231 -0.02718 -0.03858 0.03048 -0.00001 92 2S 0.01697 -0.03304 -0.06894 0.08184 -0.00003 93 8 H 1S -0.00127 0.00262 0.00414 0.00404 -0.00001 94 2S 0.00285 -0.00546 -0.00272 0.00035 -0.00014 95 9 H 1S 0.01225 -0.02676 0.03013 -0.03842 -0.00001 96 2S 0.01720 -0.03377 0.08406 -0.06839 -0.00006 97 10 C 1S 0.01264 -0.02389 0.04725 0.04752 0.00007 98 2S -0.02329 0.04099 -0.09097 -0.09127 -0.00010 99 2PX -0.05033 0.10529 -0.15611 -0.16599 -0.00020 100 2PY -0.05011 0.10264 -0.16428 -0.15473 -0.00021 101 2PZ -0.00009 0.00029 -0.00036 -0.00036 0.03078 102 3S -0.00566 0.01465 -0.15499 -0.15788 -0.00050 103 3PX -0.01245 0.03274 -0.08943 -0.10390 -0.00009 104 3PY -0.01388 0.03085 -0.09635 -0.08109 -0.00011 105 3PZ 0.00002 0.00012 -0.00043 -0.00045 0.02066 106 4XX -0.00230 0.00345 0.00653 -0.00739 -0.00002 107 4YY -0.00232 0.00349 -0.00749 0.00699 -0.00002 108 4ZZ 0.00254 -0.00551 0.00601 0.00530 0.00006 109 4XY -0.00531 0.01001 -0.00735 -0.00762 -0.00001 110 4XZ -0.00001 0.00002 -0.00003 -0.00001 0.00839 111 4YZ -0.00001 0.00002 -0.00001 -0.00003 0.00782 112 11 H 1S 0.00835 -0.01922 0.00856 0.03440 -0.00018 113 2S 0.01025 -0.02275 0.01049 0.07599 -0.00075 114 12 H 1S 0.00764 -0.01957 0.02793 0.01493 -0.00934 115 2S 0.01147 -0.02326 0.05332 0.02070 -0.03622 116 13 H 1S 0.00759 -0.01957 0.02744 0.01536 0.00965 117 2S 0.01151 -0.02329 0.05190 0.02155 0.03739 118 14 C 1S 0.00214 -0.00531 -0.01050 0.00197 0.00001 119 2S -0.00475 0.01055 0.02065 -0.00560 0.00000 120 2PX 0.01013 -0.02212 -0.04272 0.00732 -0.00002 121 2PY 0.00123 -0.00135 -0.00145 0.00375 -0.00009 122 2PZ 0.00002 -0.00002 -0.00008 0.00004 -0.00044 123 3S -0.01397 0.02805 0.08223 -0.00683 -0.00001 124 3PX 0.00787 -0.01671 -0.04294 -0.00071 -0.00017 125 3PY 0.00005 -0.00008 0.00439 -0.00609 -0.00059 126 3PZ 0.00004 -0.00006 -0.00022 0.00004 0.00421 127 4XX 0.00032 -0.00068 -0.00136 0.00047 0.00000 128 4YY -0.00019 0.00029 0.00052 -0.00011 0.00000 129 4ZZ 0.00020 -0.00055 -0.00083 -0.00019 0.00000 130 4XY 0.00063 -0.00132 -0.00259 0.00077 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00114 132 4YZ -0.00001 0.00001 0.00002 0.00000 -0.00129 133 15 H 1S -0.00233 0.00434 0.00838 -0.00172 -0.00004 134 2S -0.00061 0.00119 0.00014 -0.00046 -0.00046 135 16 H 1S 0.00232 -0.00470 -0.00876 0.00142 -0.00182 136 2S 0.00387 -0.00819 -0.01913 0.00393 0.00146 137 17 H 1S 0.00226 -0.00457 -0.00853 0.00138 0.00186 138 2S 0.00377 -0.00799 -0.01863 0.00387 -0.00096 139 18 C 1S 0.00205 -0.00536 0.00193 -0.01028 0.00001 140 2S -0.00468 0.01057 -0.00522 0.02021 0.00000 141 2PX 0.00032 -0.00035 0.00179 0.00224 -0.00014 142 2PY 0.00993 -0.02234 0.00735 -0.04187 -0.00002 143 2PZ 0.00003 -0.00004 0.00006 -0.00011 -0.00718 144 3S -0.01362 0.02863 -0.00791 0.08000 -0.00005 145 3PX -0.00221 0.00372 -0.00887 0.01684 -0.00083 146 3PY 0.00744 -0.01645 -0.00145 -0.03962 -0.00021 147 3PZ 0.00006 -0.00010 0.00010 -0.00029 -0.02349 148 4XX 0.00008 -0.00035 0.00009 -0.00057 0.00000 149 4YY 0.00031 -0.00068 0.00037 -0.00150 0.00000 150 4ZZ -0.00011 0.00013 -0.00019 0.00032 0.00000 151 4XY 0.00069 -0.00148 0.00057 -0.00292 0.00000 152 4XZ -0.00001 0.00002 0.00000 0.00003 -0.00114 153 4YZ 0.00000 0.00000 0.00000 0.00001 0.00057 154 19 H 1S 0.00359 -0.00780 0.00279 -0.01404 -0.00001 155 2S 0.00645 -0.01379 0.00724 -0.03359 0.00035 156 20 H 1S -0.00082 0.00169 -0.00108 0.00315 -0.00102 157 2S 0.00008 -0.00040 0.00080 -0.00127 -0.01892 158 21 H 1S -0.00073 0.00153 -0.00101 0.00283 0.00103 159 2S 0.00014 -0.00053 0.00083 -0.00155 0.01866 6 7 8 9 10 6 3S 0.24680 7 3PX -0.00050 0.02421 8 3PY -0.00292 -0.01230 0.02426 9 3PZ 0.00018 -0.00019 -0.00016 0.13248 10 4XX -0.00266 0.00257 -0.00231 -0.00001 0.00135 11 4YY -0.00337 -0.00234 0.00279 -0.00001 -0.00080 12 4ZZ -0.01042 0.00050 0.00018 0.00001 0.00026 13 4XY 0.00155 -0.00046 0.00109 -0.00001 0.00004 14 4XZ 0.00003 0.00003 -0.00004 0.00388 0.00000 15 4YZ 0.00003 -0.00004 0.00002 0.00431 0.00000 16 2 C 1S 0.00823 -0.00254 0.01028 -0.00001 -0.00637 17 2S 0.01867 0.02804 -0.01145 -0.00001 0.01151 18 2PX -0.13033 -0.03910 0.05016 0.00001 -0.00375 19 2PY 0.06640 0.02151 0.02822 -0.00013 0.00658 20 2PZ 0.00029 0.00067 -0.00091 0.12788 0.00001 21 3S -0.01687 0.01830 -0.00360 0.00031 0.01123 22 3PX -0.01094 -0.00318 0.01306 0.00011 -0.00157 23 3PY 0.01531 0.00048 0.01705 0.00006 0.00057 24 3PZ 0.00022 0.00049 -0.00068 0.08827 0.00001 25 4XX 0.01142 0.00146 -0.00182 0.00000 0.00001 26 4YY -0.00897 -0.00313 0.00202 0.00000 -0.00035 27 4ZZ -0.00191 -0.00111 0.00028 0.00000 -0.00042 28 4XY -0.00356 -0.00059 0.00101 0.00000 0.00030 29 4XZ -0.00001 0.00003 -0.00001 -0.00796 0.00000 30 4YZ 0.00001 0.00002 -0.00002 0.00134 0.00000 31 3 C 1S -0.00379 -0.00196 -0.01020 0.00000 -0.00121 32 2S -0.00722 -0.00421 0.01469 0.00000 0.00250 33 2PX 0.07712 0.02651 -0.04977 0.00006 -0.00631 34 2PY -0.02947 -0.03838 0.00387 0.00004 -0.00512 35 2PZ -0.00001 0.00087 -0.00058 -0.02417 0.00003 36 3S 0.00822 -0.01045 0.01132 0.00000 0.00239 37 3PX 0.00499 -0.00399 0.00101 0.00004 -0.00167 38 3PY 0.01669 -0.00030 -0.00349 0.00032 -0.00064 39 3PZ -0.00001 0.00060 -0.00039 -0.02321 0.00002 40 4XX 0.00465 0.00310 -0.00198 -0.00001 0.00030 41 4YY -0.00425 -0.00197 0.00036 0.00000 -0.00016 42 4ZZ 0.00035 -0.00012 -0.00033 0.00000 -0.00016 43 4XY -0.00005 -0.00022 0.00223 -0.00002 0.00041 44 4XZ -0.00001 -0.00003 0.00002 -0.00297 0.00000 45 4YZ -0.00001 -0.00001 0.00003 -0.00676 0.00000 46 4 C 1S 0.03185 0.01167 0.01147 -0.00002 0.00006 47 2S -0.04478 -0.01497 -0.01529 0.00009 -0.00018 48 2PX 0.04381 -0.02568 0.03359 -0.00010 -0.00209 49 2PY 0.04950 0.03001 -0.02549 -0.00008 0.00209 50 2PZ -0.00020 0.00027 0.00028 -0.09814 0.00001 51 3S -0.08234 -0.02128 -0.01410 -0.00043 0.00053 52 3PX 0.02749 -0.00974 0.00803 0.00012 -0.00240 53 3PY 0.03531 0.01027 -0.01260 0.00003 0.00136 54 3PZ -0.00018 0.00020 0.00022 -0.08246 0.00001 55 4XX 0.00087 0.00219 -0.00168 -0.00001 -0.00008 56 4YY 0.00055 -0.00181 0.00255 -0.00001 0.00013 57 4ZZ 0.00189 0.00043 0.00034 0.00000 -0.00001 58 4XY -0.00067 0.00039 0.00123 0.00000 0.00012 59 4XZ 0.00000 0.00003 -0.00003 -0.00040 0.00000 60 4YZ 0.00000 -0.00003 0.00003 -0.00014 0.00000 61 5 C 1S -0.00309 -0.00914 -0.00178 0.00000 0.00045 62 2S -0.00848 0.01427 -0.00455 0.00000 -0.00058 63 2PX -0.02099 0.00809 -0.04550 0.00005 0.00173 64 2PY 0.07381 -0.03480 0.01427 0.00006 0.00179 65 2PZ -0.00007 -0.00060 0.00082 -0.01553 -0.00002 66 3S 0.01105 0.00731 -0.00598 0.00003 -0.00257 67 3PX 0.00787 0.00466 -0.01078 0.00049 -0.00053 68 3PY 0.00007 0.00298 -0.00726 0.00009 0.00178 69 3PZ -0.00003 -0.00043 0.00058 -0.01277 -0.00002 70 4XX -0.00438 0.00037 -0.00218 0.00000 0.00030 71 4YY 0.00451 -0.00161 0.00295 -0.00001 -0.00045 72 4ZZ 0.00051 -0.00045 -0.00003 0.00000 0.00006 73 4XY 0.00052 0.00167 0.00048 -0.00002 -0.00015 74 4XZ -0.00001 0.00003 0.00000 -0.00719 0.00000 75 4YZ -0.00001 0.00003 -0.00003 -0.00342 0.00000 76 6 C 1S 0.00842 0.00828 0.00025 -0.00001 0.00272 77 2S 0.01874 -0.00795 0.02319 -0.00001 -0.00693 78 2PX 0.06475 0.01841 0.03332 -0.00011 -0.00776 79 2PY -0.13264 0.03933 -0.02871 -0.00002 0.01021 80 2PZ 0.00023 -0.00093 0.00061 0.14101 -0.00003 81 3S -0.02434 0.00426 0.00807 0.00039 -0.00629 82 3PX 0.01139 0.01621 0.00049 0.00009 -0.00085 83 3PY -0.01891 0.01208 -0.00332 0.00017 0.00364 84 3PZ 0.00018 -0.00069 0.00045 0.09700 -0.00002 85 4XX -0.00874 0.00225 -0.00364 0.00000 0.00068 86 4YY 0.01107 -0.00189 0.00164 0.00001 -0.00031 87 4ZZ -0.00184 0.00012 -0.00080 -0.00001 0.00024 88 4XY -0.00359 -0.00015 0.00055 0.00000 -0.00015 89 4XZ 0.00001 -0.00002 0.00002 0.00158 0.00000 90 4YZ -0.00001 -0.00001 0.00003 -0.00768 0.00000 91 7 H 1S -0.06029 -0.01345 -0.00720 0.00007 -0.00118 92 2S -0.06030 -0.02451 0.00490 0.00004 -0.00503 93 8 H 1S 0.01769 -0.00204 0.00178 -0.00005 0.00028 94 2S 0.01237 0.00319 0.01148 -0.00015 0.00083 95 9 H 1S -0.05906 -0.00077 -0.02212 0.00006 0.00466 96 2S -0.05955 0.01164 -0.03390 0.00002 0.00713 97 10 C 1S 0.00660 0.00705 0.00030 0.00004 -0.00190 98 2S 0.00371 -0.01790 -0.00900 -0.00004 0.00268 99 2PX 0.07661 -0.03714 0.01211 -0.00011 -0.00887 100 2PY 0.09569 -0.00638 -0.02255 -0.00011 0.00567 101 2PZ -0.00074 -0.00001 0.00011 -0.00650 0.00005 102 3S -0.01781 -0.02083 -0.00189 -0.00034 0.00296 103 3PX 0.02112 -0.01861 0.00817 -0.00004 -0.00397 104 3PY 0.02826 -0.00365 -0.01026 -0.00008 0.00285 105 3PZ -0.00029 0.00004 0.00005 0.00092 0.00002 106 4XX 0.00270 0.00142 -0.00178 -0.00005 0.00039 107 4YY 0.00201 -0.00277 0.00262 -0.00005 -0.00089 108 4ZZ -0.00384 0.00193 -0.00070 0.00011 0.00052 109 4XY 0.00882 -0.00059 -0.00089 0.00003 0.00008 110 4XZ 0.00005 -0.00006 0.00004 0.00685 -0.00002 111 4YZ 0.00004 0.00003 -0.00006 0.00481 0.00002 112 11 H 1S -0.03688 -0.01615 0.01691 -0.00044 -0.00558 113 2S -0.03201 -0.01445 0.01835 -0.00078 -0.00614 114 12 H 1S -0.02275 0.00979 -0.01090 -0.01970 0.00514 115 2S -0.01926 0.01369 -0.01031 -0.03491 0.00419 116 13 H 1S -0.02195 0.00911 -0.01040 0.02026 0.00483 117 2S -0.01848 0.01300 -0.00984 0.03599 0.00389 118 14 C 1S -0.00521 -0.00231 0.00996 -0.00001 0.00041 119 2S 0.01783 0.00984 -0.01596 0.00001 -0.00062 120 2PX -0.07800 -0.03886 0.03970 -0.00004 0.00178 121 2PY -0.01970 -0.01608 0.01170 -0.00009 -0.00035 122 2PZ -0.00031 -0.00040 0.00025 -0.00140 -0.00001 123 3S 0.04199 0.02991 -0.03525 0.00000 -0.00043 124 3PX -0.04470 -0.02579 0.02635 -0.00013 0.00092 125 3PY -0.01086 -0.00751 0.00445 -0.00041 -0.00021 126 3PZ -0.00022 -0.00019 0.00010 0.00216 -0.00001 127 4XX 0.00108 0.00070 -0.00014 0.00000 0.00004 128 4YY 0.00033 0.00007 -0.00038 0.00000 -0.00005 129 4ZZ -0.00317 -0.00164 0.00150 0.00000 0.00008 130 4XY -0.00224 -0.00051 0.00110 0.00000 0.00014 131 4XZ 0.00001 -0.00004 0.00002 0.00120 0.00000 132 4YZ 0.00005 0.00002 -0.00002 -0.00095 0.00000 133 15 H 1S 0.01305 0.00942 -0.01053 -0.00001 -0.00022 134 2S 0.00405 0.00159 -0.00392 -0.00031 -0.00050 135 16 H 1S -0.02284 -0.01147 0.00953 -0.00161 0.00039 136 2S -0.02336 -0.01169 0.01230 -0.00038 0.00049 137 17 H 1S -0.02262 -0.01173 0.00960 0.00162 0.00037 138 2S -0.02312 -0.01211 0.01251 0.00072 0.00046 139 18 C 1S -0.00225 0.00682 0.00163 -0.00001 0.00020 140 2S 0.01420 -0.01202 0.00507 0.00002 -0.00056 141 2PX -0.00289 0.00981 -0.00738 -0.00014 0.00006 142 2PY -0.06930 0.02791 -0.02926 -0.00004 0.00037 143 2PZ -0.00042 0.00028 -0.00047 -0.01003 0.00001 144 3S 0.03613 -0.02628 0.02149 -0.00001 -0.00200 145 3PX 0.00260 0.00124 0.00003 -0.00059 -0.00034 146 3PY -0.03942 0.01798 -0.01910 -0.00016 0.00046 147 3PZ -0.00032 0.00020 -0.00027 -0.01819 0.00002 148 4XX -0.00198 0.00088 -0.00141 0.00001 0.00004 149 4YY 0.00095 0.00013 0.00067 0.00000 0.00001 150 4ZZ -0.00063 -0.00023 -0.00006 -0.00001 -0.00004 151 4XY -0.00257 0.00102 -0.00026 0.00000 0.00000 152 4XZ 0.00006 -0.00005 0.00006 -0.00056 0.00000 153 4YZ 0.00001 0.00002 -0.00003 0.00039 0.00000 154 19 H 1S -0.02490 0.01209 -0.01180 0.00001 0.00006 155 2S -0.02720 0.01469 -0.01130 0.00025 0.00052 156 20 H 1S -0.00319 -0.00393 -0.00037 0.00182 -0.00015 157 2S -0.00542 -0.00024 -0.00312 -0.01082 0.00016 158 21 H 1S -0.00391 -0.00328 -0.00117 -0.00184 -0.00014 159 2S -0.00591 0.00033 -0.00385 0.01061 0.00016 11 12 13 14 15 11 4YY 0.00142 12 4ZZ 0.00021 0.00085 13 4XY 0.00007 -0.00003 0.00127 14 4XZ 0.00000 0.00000 0.00000 0.00075 15 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00068 16 2 C 1S 0.00285 0.00183 0.00282 0.00000 0.00000 17 2S -0.00719 -0.00418 -0.00507 -0.00001 0.00000 18 2PX 0.01058 0.00579 0.00663 0.00002 -0.00001 19 2PY -0.00711 -0.00206 0.01011 0.00000 -0.00001 20 2PZ -0.00003 0.00000 0.00000 0.01399 -0.00307 21 3S -0.00713 -0.00231 -0.00665 -0.00002 0.00003 22 3PX 0.00315 0.00122 0.00178 0.00005 -0.00002 23 3PY -0.00094 -0.00056 0.00194 0.00001 0.00000 24 3PZ -0.00002 0.00000 0.00001 0.01025 -0.00284 25 4XX -0.00031 -0.00042 0.00029 0.00000 0.00000 26 4YY 0.00066 0.00021 -0.00043 0.00000 0.00000 27 4ZZ 0.00024 0.00028 0.00024 0.00000 0.00000 28 4XY -0.00010 0.00022 0.00081 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00005 -0.00039 30 4YZ 0.00000 0.00000 0.00000 0.00030 -0.00004 31 3 C 1S 0.00038 0.00002 -0.00153 0.00000 0.00000 32 2S -0.00045 0.00028 0.00327 0.00000 0.00000 33 2PX 0.00139 0.00015 -0.00558 0.00000 0.00000 34 2PY 0.00144 0.00010 -0.00501 0.00000 0.00000 35 2PZ -0.00002 0.00000 0.00000 0.00969 -0.00637 36 3S -0.00196 0.00034 0.00438 -0.00001 0.00000 37 3PX 0.00141 0.00023 -0.00111 0.00000 0.00000 38 3PY -0.00140 -0.00026 -0.00338 0.00004 -0.00001 39 3PZ -0.00001 0.00000 0.00000 0.00611 -0.00452 40 4XX -0.00045 -0.00017 -0.00006 0.00000 0.00000 41 4YY 0.00027 0.00007 -0.00023 0.00000 0.00000 42 4ZZ 0.00006 0.00002 -0.00009 0.00000 0.00000 43 4XY -0.00012 -0.00006 0.00016 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00045 0.00008 45 4YZ 0.00000 0.00000 0.00000 -0.00039 0.00008 46 4 C 1S 0.00013 -0.00041 0.00043 0.00000 0.00000 47 2S -0.00036 0.00052 -0.00129 0.00000 0.00000 48 2PX 0.00209 -0.00015 0.00057 0.00000 0.00000 49 2PY -0.00206 -0.00023 0.00046 0.00000 0.00000 50 2PZ 0.00001 -0.00001 0.00000 -0.00044 -0.00026 51 3S 0.00074 0.00114 -0.00118 -0.00001 -0.00002 52 3PX 0.00146 -0.00031 -0.00053 -0.00001 0.00001 53 3PY -0.00261 -0.00036 -0.00105 0.00001 -0.00001 54 3PZ 0.00001 -0.00001 0.00000 -0.00096 -0.00082 55 4XX 0.00013 -0.00001 0.00014 0.00000 0.00000 56 4YY -0.00006 -0.00001 0.00016 0.00000 0.00000 57 4ZZ -0.00001 -0.00001 -0.00002 0.00000 0.00000 58 4XY 0.00013 -0.00003 0.00038 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00028 -0.00042 60 4YZ 0.00000 0.00000 0.00000 -0.00044 0.00029 61 5 C 1S -0.00120 -0.00004 -0.00155 0.00000 0.00000 62 2S 0.00250 0.00037 0.00330 0.00000 0.00000 63 2PX -0.00525 -0.00012 -0.00522 0.00000 0.00000 64 2PY -0.00651 0.00007 -0.00561 0.00000 -0.00001 65 2PZ 0.00003 0.00000 0.00001 -0.00614 0.00959 66 3S 0.00268 0.00052 0.00428 0.00000 -0.00001 67 3PX -0.00085 -0.00035 -0.00267 -0.00001 0.00004 68 3PY -0.00174 0.00028 -0.00114 0.00001 0.00000 69 3PZ 0.00002 0.00000 0.00000 -0.00436 0.00640 70 4XX -0.00017 0.00008 -0.00021 0.00000 0.00000 71 4YY 0.00031 -0.00018 -0.00006 0.00000 0.00000 72 4ZZ -0.00016 0.00001 -0.00010 0.00000 0.00000 73 4XY 0.00044 -0.00006 0.00016 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00036 75 4YZ 0.00000 0.00000 0.00000 0.00007 -0.00045 76 6 C 1S -0.00626 0.00193 0.00284 0.00000 0.00000 77 2S 0.01136 -0.00439 -0.00506 0.00000 -0.00001 78 2PX 0.00707 -0.00203 0.01014 -0.00001 0.00000 79 2PY -0.00378 0.00627 0.00688 0.00000 0.00002 80 2PZ 0.00000 0.00001 0.00000 -0.00282 0.01390 81 3S 0.01101 -0.00237 -0.00773 0.00003 -0.00002 82 3PX 0.00064 -0.00052 0.00210 0.00000 0.00001 83 3PY -0.00178 0.00120 0.00319 -0.00001 0.00005 84 3PZ 0.00000 0.00001 0.00001 -0.00258 0.00990 85 4XX -0.00037 0.00023 -0.00042 0.00000 0.00000 86 4YY 0.00001 -0.00041 0.00026 0.00000 0.00000 87 4ZZ -0.00042 0.00028 0.00025 0.00000 0.00000 88 4XY 0.00033 0.00022 0.00082 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00031 90 4YZ 0.00000 0.00000 0.00000 -0.00038 0.00004 91 7 H 1S 0.00426 0.00060 -0.00778 0.00000 0.00000 92 2S 0.00678 0.00112 -0.00673 0.00000 0.00000 93 8 H 1S 0.00031 0.00000 0.00128 0.00000 0.00000 94 2S 0.00101 -0.00003 0.00351 0.00000 0.00000 95 9 H 1S -0.00154 0.00061 -0.00774 0.00000 0.00000 96 2S -0.00541 0.00127 -0.00683 -0.00001 0.00000 97 10 C 1S -0.00209 0.00137 -0.00572 -0.00001 -0.00001 98 2S 0.00284 -0.00298 0.01060 0.00002 0.00002 99 2PX 0.00678 -0.00451 0.00675 0.00004 0.00000 100 2PY -0.00944 -0.00366 0.00675 0.00000 0.00004 101 2PZ 0.00005 -0.00007 0.00002 -0.00897 -0.00768 102 3S 0.00340 -0.00195 0.01551 0.00001 0.00001 103 3PX 0.00345 -0.00146 0.00471 -0.00002 0.00003 104 3PY -0.00405 -0.00104 0.00368 0.00004 -0.00001 105 3PZ 0.00002 -0.00003 0.00005 -0.00357 -0.00422 106 4XX -0.00048 -0.00012 -0.00004 -0.00001 -0.00001 107 4YY 0.00088 -0.00017 -0.00007 -0.00001 -0.00001 108 4ZZ -0.00040 0.00024 -0.00014 0.00002 0.00002 109 4XY -0.00041 -0.00039 0.00027 0.00001 0.00001 110 4XZ 0.00002 0.00000 0.00000 0.00075 0.00061 111 4YZ -0.00002 0.00000 0.00000 0.00003 0.00013 112 11 H 1S 0.00926 -0.00007 0.00118 -0.00010 -0.00013 113 2S 0.00808 0.00046 -0.00229 -0.00007 -0.00016 114 12 H 1S -0.00259 0.00045 0.00144 -0.00527 -0.00443 115 2S -0.00329 0.00093 -0.00125 -0.00556 -0.00377 116 13 H 1S -0.00237 0.00050 0.00145 0.00538 0.00457 117 2S -0.00308 0.00098 -0.00122 0.00563 0.00392 118 14 C 1S 0.00028 -0.00002 0.00028 0.00000 0.00000 119 2S -0.00066 -0.00019 -0.00059 0.00000 0.00000 120 2PX 0.00061 0.00018 0.00185 0.00000 0.00000 121 2PY 0.00035 0.00032 -0.00048 -0.00001 0.00000 122 2PZ 0.00001 0.00000 0.00000 -0.00165 0.00097 123 3S -0.00226 -0.00065 -0.00219 0.00000 -0.00001 124 3PX 0.00072 0.00025 0.00179 0.00000 0.00000 125 3PY 0.00029 0.00012 -0.00038 -0.00003 0.00000 126 3PZ 0.00001 0.00000 0.00000 -0.00011 -0.00020 127 4XX 0.00001 0.00003 0.00009 0.00000 0.00000 128 4YY 0.00001 -0.00002 -0.00005 0.00000 0.00000 129 4ZZ -0.00001 0.00001 0.00006 0.00000 0.00000 130 4XY 0.00001 0.00002 0.00014 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00046 0.00033 132 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00001 133 15 H 1S -0.00026 -0.00026 -0.00024 0.00002 -0.00002 134 2S 0.00033 -0.00014 -0.00057 0.00001 -0.00002 135 16 H 1S 0.00005 0.00009 0.00045 0.00169 -0.00116 136 2S 0.00034 0.00016 0.00080 0.00275 -0.00198 137 17 H 1S 0.00005 0.00009 0.00044 -0.00172 0.00117 138 2S 0.00035 0.00016 0.00078 -0.00276 0.00201 139 18 C 1S 0.00047 -0.00007 0.00028 0.00000 0.00000 140 2S -0.00070 -0.00016 -0.00061 0.00000 0.00000 141 2PX -0.00003 0.00010 -0.00044 0.00000 -0.00001 142 2PY 0.00193 0.00014 0.00179 0.00000 0.00000 143 2PZ -0.00001 0.00000 0.00000 0.00101 -0.00191 144 3S -0.00059 -0.00071 -0.00219 -0.00001 0.00000 145 3PX 0.00011 -0.00009 -0.00039 0.00000 -0.00004 146 3PY 0.00103 0.00025 0.00165 0.00000 -0.00001 147 3PZ -0.00001 0.00000 0.00000 -0.00006 -0.00133 148 4XX -0.00002 0.00000 -0.00003 0.00000 0.00001 149 4YY 0.00005 0.00003 0.00011 0.00000 0.00000 150 4ZZ 0.00003 -0.00001 0.00002 0.00000 -0.00001 151 4XY 0.00016 0.00003 0.00016 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 -0.00016 0.00021 153 4YZ 0.00000 0.00000 0.00000 0.00028 -0.00040 154 19 H 1S 0.00072 0.00011 0.00068 -0.00002 0.00003 155 2S 0.00089 0.00028 0.00136 -0.00003 0.00006 156 20 H 1S -0.00009 -0.00010 -0.00001 -0.00113 0.00170 157 2S -0.00019 -0.00004 -0.00013 -0.00181 0.00179 158 21 H 1S -0.00009 -0.00009 0.00001 0.00115 -0.00173 159 2S -0.00018 -0.00003 -0.00011 0.00185 -0.00186 16 17 18 19 20 16 2 C 1S 2.05317 17 2S -0.06276 0.32641 18 2PX -0.00018 -0.00113 0.41963 19 2PY 0.00025 0.00454 0.00179 0.41466 20 2PZ -0.00001 0.00003 0.00001 -0.00002 0.34254 21 3S -0.18172 0.27615 -0.00236 0.01203 -0.00022 22 3PX 0.00067 0.00457 0.14833 0.00637 0.00079 23 3PY -0.00197 -0.01855 0.00640 0.12678 0.00012 24 3PZ 0.00000 0.00002 0.00007 0.00006 0.24614 25 4XX -0.01699 -0.00327 -0.00993 0.00855 0.00000 26 4YY -0.02032 0.00212 0.01198 -0.01648 0.00000 27 4ZZ -0.01121 -0.01597 -0.00013 0.00043 0.00000 28 4XY 0.00110 -0.00178 0.01164 0.01339 0.00000 29 4XZ 0.00000 0.00001 -0.00001 0.00000 -0.00173 30 4YZ 0.00000 0.00000 -0.00001 0.00000 0.00721 31 3 C 1S 0.01716 -0.03440 -0.05661 -0.05570 0.00004 32 2S -0.03463 0.06026 0.11770 0.11198 -0.00006 33 2PX 0.05685 -0.11158 -0.15270 -0.16663 0.00002 34 2PY 0.05714 -0.11975 -0.17320 -0.14937 0.00014 35 2PZ -0.00003 0.00013 0.00006 0.00017 0.21587 36 3S 0.00819 0.01878 0.08005 0.12204 -0.00024 37 3PX -0.00291 -0.01875 0.01000 -0.03226 0.00001 38 3PY 0.01028 -0.02424 -0.06002 -0.01904 0.00081 39 3PZ -0.00001 0.00006 -0.00003 0.00011 0.13197 40 4XX -0.00193 0.00300 -0.00960 0.00690 0.00000 41 4YY -0.00154 0.00125 0.00387 -0.01085 0.00001 42 4ZZ 0.00184 -0.00420 -0.00401 -0.00470 0.00000 43 4XY -0.00600 0.01186 0.00814 0.00674 -0.00001 44 4XZ 0.00000 -0.00001 -0.00001 -0.00001 -0.01066 45 4YZ 0.00000 -0.00001 -0.00001 0.00000 -0.00963 46 4 C 1S -0.00362 0.00960 0.00704 0.01344 -0.00001 47 2S 0.00976 -0.02273 -0.01977 -0.03365 0.00006 48 2PX -0.00071 0.00064 0.00507 0.00000 0.00000 49 2PY -0.01550 0.03978 0.02393 0.04430 -0.00006 50 2PZ 0.00002 0.00001 -0.00004 0.00005 -0.01992 51 3S -0.00730 -0.00787 0.01831 -0.06642 -0.00033 52 3PX 0.01338 -0.01825 -0.03523 -0.04162 -0.00011 53 3PY 0.00095 0.00913 -0.00383 0.04027 0.00021 54 3PZ 0.00000 0.00003 0.00001 0.00007 -0.03023 55 4XX 0.00051 -0.00064 -0.00120 -0.00233 0.00001 56 4YY -0.00148 0.00314 0.00543 0.00747 -0.00002 57 4ZZ 0.00014 0.00006 -0.00011 -0.00024 0.00001 58 4XY -0.00164 0.00350 0.00503 0.00617 0.00000 59 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00574 60 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00981 61 5 C 1S -0.00317 0.00545 -0.00229 0.00847 -0.00002 62 2S 0.00497 -0.01028 0.00495 -0.01767 0.00002 63 2PX 0.00198 -0.00424 -0.02656 -0.01440 -0.00007 64 2PY -0.00772 0.01650 -0.01476 0.02432 0.00004 65 2PZ 0.00001 -0.00003 0.00006 -0.00001 -0.13017 66 3S 0.03175 -0.04490 0.01521 -0.06311 0.00017 67 3PX 0.00384 -0.00451 -0.04835 -0.01245 -0.00019 68 3PY -0.01648 0.02212 -0.01364 0.00009 0.00013 69 3PZ 0.00001 -0.00004 0.00006 -0.00004 -0.09654 70 4XX -0.00024 0.00073 -0.00157 0.00022 -0.00001 71 4YY 0.00044 -0.00128 0.00153 -0.00014 -0.00001 72 4ZZ -0.00042 0.00053 -0.00003 0.00022 0.00001 73 4XY -0.00020 0.00060 0.00275 0.00104 -0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00029 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00041 76 6 C 1S -0.00365 0.00970 -0.01284 0.00822 0.00000 77 2S 0.00986 -0.02301 0.03403 -0.01959 -0.00007 78 2PX 0.00844 -0.02060 0.02537 -0.01121 -0.00012 79 2PY -0.01290 0.03382 -0.03491 0.02369 0.00004 80 2PZ 0.00000 -0.00007 0.00004 -0.00011 -0.02079 81 3S -0.00784 -0.00661 0.01687 -0.06549 0.00071 82 3PX -0.01219 0.01166 -0.03477 -0.00186 -0.00001 83 3PY -0.00612 0.01776 -0.03901 0.04184 -0.00041 84 3PZ 0.00001 -0.00006 0.00008 -0.00006 -0.03000 85 4XX -0.00123 0.00293 -0.00604 0.00200 -0.00001 86 4YY 0.00024 -0.00040 -0.00017 0.00038 0.00002 87 4ZZ 0.00014 0.00005 0.00022 -0.00017 0.00000 88 4XY 0.00182 -0.00364 0.00912 -0.00398 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 -0.00014 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.01106 91 7 H 1S -0.05999 0.11333 0.06872 -0.25725 0.00004 92 2S -0.01390 0.02521 0.06327 -0.23661 -0.00003 93 8 H 1S -0.00798 0.01785 0.02218 0.02561 -0.00001 94 2S -0.01616 0.03268 0.05367 0.05857 -0.00006 95 9 H 1S -0.00799 0.01787 -0.03227 0.01110 0.00001 96 2S -0.01622 0.03285 -0.07518 0.02419 -0.00002 97 10 C 1S -0.00426 0.00869 -0.01452 -0.00567 0.00002 98 2S 0.00879 -0.01861 0.03075 0.01254 -0.00001 99 2PX 0.01680 -0.03627 0.05252 0.01442 -0.00011 100 2PY 0.00342 -0.00470 0.02978 -0.01220 0.00008 101 2PZ 0.00005 -0.00011 0.00007 0.00026 -0.02670 102 3S 0.01857 -0.02954 0.09660 0.04410 -0.00023 103 3PX 0.01099 -0.02151 0.04361 0.01360 -0.00080 104 3PY 0.00242 -0.00130 0.04067 -0.01015 0.00079 105 3PZ 0.00010 -0.00019 0.00028 0.00052 0.00249 106 4XX -0.00172 0.00365 -0.00868 -0.00031 -0.00008 107 4YY 0.00164 -0.00348 0.00649 0.00015 -0.00007 108 4ZZ -0.00066 0.00140 -0.00150 0.00018 0.00016 109 4XY -0.00018 0.00041 -0.00120 0.00024 0.00006 110 4XZ 0.00002 -0.00005 0.00006 0.00001 0.00874 111 4YZ -0.00002 0.00005 -0.00005 -0.00004 0.00364 112 11 H 1S 0.00773 -0.01808 0.02278 0.00940 -0.00068 113 2S 0.00506 -0.01288 0.02813 -0.01074 -0.00029 114 12 H 1S -0.00490 0.01087 -0.01697 -0.00131 -0.03149 115 2S -0.00763 0.01635 -0.03430 -0.00661 -0.05514 116 13 H 1S -0.00460 0.01019 -0.01596 -0.00112 0.03225 117 2S -0.00722 0.01545 -0.03242 -0.00627 0.05567 118 14 C 1S -0.00426 0.00868 0.01538 0.00232 -0.00001 119 2S 0.00879 -0.01858 -0.03285 -0.00445 -0.00001 120 2PX -0.01626 0.03373 0.05534 0.02461 -0.00002 121 2PY -0.00547 0.01416 0.00931 -0.01504 -0.00009 122 2PZ -0.00002 0.00004 0.00010 -0.00012 -0.02733 123 3S 0.01854 -0.02938 -0.10604 -0.00996 0.00018 124 3PX -0.01070 0.01918 0.05377 0.02313 -0.00018 125 3PY -0.00337 0.00959 -0.00396 -0.02035 -0.00059 126 3PZ -0.00005 0.00010 0.00027 -0.00017 0.00220 127 4XX -0.00101 0.00218 0.00502 0.00288 0.00002 128 4YY 0.00093 -0.00199 -0.00302 -0.00191 0.00007 129 4ZZ -0.00067 0.00140 0.00120 0.00091 -0.00009 130 4XY -0.00160 0.00337 0.00624 0.00321 0.00002 131 4XZ 0.00001 -0.00001 -0.00001 -0.00002 -0.00963 132 4YZ 0.00002 -0.00004 -0.00005 0.00000 -0.00125 133 15 H 1S 0.00775 -0.01811 -0.02437 -0.00325 0.00041 134 2S 0.00511 -0.01298 -0.01893 -0.02350 0.00020 135 16 H 1S -0.00485 0.01076 0.01510 0.00731 0.03246 136 2S -0.00756 0.01619 0.03255 0.01130 0.05651 137 17 H 1S -0.00468 0.01035 0.01456 0.00709 -0.03291 138 2S -0.00732 0.01564 0.03155 0.01089 -0.05684 139 18 C 1S -0.00005 0.00058 0.00018 -0.00027 0.00001 140 2S 0.00042 -0.00174 -0.00011 -0.00085 0.00000 141 2PX 0.00004 -0.00025 -0.00446 -0.00015 0.00002 142 2PY 0.00148 -0.00311 0.00093 -0.00865 0.00002 143 2PZ -0.00002 0.00006 -0.00002 0.00006 0.01813 144 3S 0.00481 -0.00831 -0.00199 0.00714 -0.00025 145 3PX 0.00076 -0.00158 0.00743 0.00290 -0.00005 146 3PY 0.00027 -0.00149 0.00482 -0.01046 0.00004 147 3PZ -0.00004 0.00009 -0.00004 0.00009 -0.00465 148 4XX 0.00001 0.00004 0.00006 0.00006 -0.00007 149 4YY 0.00003 0.00001 -0.00018 0.00024 -0.00001 150 4ZZ 0.00016 -0.00034 0.00008 -0.00049 0.00009 151 4XY 0.00002 -0.00005 -0.00015 -0.00021 -0.00001 152 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00337 153 4YZ 0.00000 0.00000 0.00000 0.00001 0.00597 154 19 H 1S 0.00032 -0.00098 -0.00094 -0.00150 -0.00040 155 2S -0.00064 0.00161 -0.00255 0.00110 -0.00065 156 20 H 1S 0.00031 -0.00088 0.00125 -0.00137 -0.02291 157 2S -0.00015 0.00046 0.00093 0.00069 -0.03952 158 21 H 1S 0.00031 -0.00086 0.00120 -0.00138 0.02335 159 2S -0.00014 0.00044 0.00087 0.00064 0.04036 21 22 23 24 25 21 3S 0.27330 22 3PX 0.00045 0.07693 23 3PY 0.00052 0.00727 0.05319 24 3PZ -0.00018 0.00060 0.00010 0.17886 25 4XX -0.00454 -0.00191 0.00121 0.00000 0.00118 26 4YY 0.00415 0.00247 -0.00319 0.00000 -0.00089 27 4ZZ -0.01208 -0.00025 0.00096 0.00000 0.00027 28 4XY -0.00288 0.00244 0.00250 0.00001 0.00016 29 4XZ -0.00003 0.00001 -0.00001 -0.00113 0.00000 30 4YZ -0.00001 0.00001 0.00000 0.00486 0.00000 31 3 C 1S 0.00493 -0.00991 -0.00385 0.00002 -0.00186 32 2S 0.02042 0.02568 0.02402 -0.00003 0.00239 33 2PX -0.13676 -0.01981 -0.06680 -0.00009 0.01001 34 2PY -0.08358 -0.11591 -0.01970 0.00008 -0.00511 35 2PZ -0.00054 0.00057 0.00000 0.14907 -0.00001 36 3S -0.01668 0.00429 0.01874 -0.00015 0.00354 37 3PX -0.01410 0.00866 -0.00516 -0.00001 0.00012 38 3PY -0.01160 -0.01617 0.00706 0.00057 -0.00010 39 3PZ -0.00039 0.00036 0.00000 0.09205 -0.00001 40 4XX 0.00164 -0.00178 0.00093 -0.00001 0.00062 41 4YY 0.00241 0.00045 -0.00207 0.00001 -0.00062 42 4ZZ -0.00233 -0.00083 -0.00110 0.00000 -0.00009 43 4XY 0.01245 0.00288 0.00143 0.00000 -0.00021 44 4XZ 0.00000 -0.00003 -0.00001 -0.00754 0.00000 45 4YZ -0.00002 -0.00003 -0.00001 -0.00753 0.00000 46 4 C 1S -0.00503 0.01257 -0.00648 -0.00001 0.00129 47 2S -0.01248 -0.02323 -0.00061 0.00005 -0.00237 48 2PX 0.03936 -0.00499 0.01985 0.00004 -0.00087 49 2PY 0.04732 0.06785 0.00232 -0.00004 0.00538 50 2PZ -0.00046 -0.00014 -0.00013 -0.03086 -0.00001 51 3S 0.00816 -0.01856 -0.01026 -0.00023 -0.00524 52 3PX -0.00989 -0.01702 -0.00819 -0.00007 0.00036 53 3PY 0.01302 0.02460 0.01052 0.00014 0.00311 54 3PZ -0.00031 -0.00010 -0.00009 -0.03259 -0.00001 55 4XX -0.00213 0.00168 -0.00195 0.00001 0.00026 56 4YY 0.00424 0.00052 0.00315 -0.00001 -0.00012 57 4ZZ -0.00012 0.00058 -0.00042 0.00000 0.00009 58 4XY 0.00515 0.00272 0.00251 0.00001 -0.00012 59 4XZ -0.00002 0.00002 0.00000 0.00484 0.00000 60 4YZ 0.00002 -0.00003 0.00000 -0.00700 0.00000 61 5 C 1S 0.02186 -0.00431 0.01411 -0.00002 -0.00021 62 2S -0.03163 0.00741 -0.02220 0.00002 0.00052 63 2PX -0.01340 0.00850 -0.00436 -0.00011 0.00113 64 2PY 0.05568 0.00027 0.02317 0.00000 0.00015 65 2PZ 0.00019 -0.00058 -0.00009 -0.11418 0.00000 66 3S -0.07839 0.01079 -0.04129 0.00014 0.00136 67 3PX -0.00575 -0.01388 -0.00351 -0.00017 0.00136 68 3PY 0.02562 -0.00284 -0.00366 0.00009 0.00062 69 3PZ 0.00012 -0.00038 -0.00007 -0.08246 0.00000 70 4XX 0.00141 -0.00141 -0.00047 -0.00001 0.00001 71 4YY -0.00037 0.00102 0.00195 -0.00001 -0.00014 72 4ZZ 0.00110 -0.00016 0.00041 0.00001 0.00001 73 4XY 0.00053 0.00262 0.00006 -0.00001 0.00011 74 4XZ -0.00003 0.00001 -0.00001 -0.00046 0.00000 75 4YZ -0.00001 0.00001 0.00000 0.00120 0.00000 76 6 C 1S -0.00499 -0.00719 -0.01191 0.00001 0.00032 77 2S -0.01272 0.01953 0.01106 -0.00007 -0.00057 78 2PX -0.05851 0.03497 -0.00021 -0.00007 0.00058 79 2PY 0.01881 -0.05242 -0.03863 0.00009 0.00000 80 2PZ 0.00066 -0.00046 0.00001 -0.03230 0.00002 81 3S 0.00980 0.01877 -0.00087 0.00051 -0.00169 82 3PX 0.00191 -0.00295 0.00017 -0.00002 0.00066 83 3PY 0.01469 -0.03172 -0.00392 -0.00029 0.00150 84 3PZ 0.00046 -0.00032 0.00000 -0.03290 0.00001 85 4XX 0.00333 -0.00386 -0.00081 -0.00001 0.00002 86 4YY -0.00117 0.00135 0.00071 0.00001 0.00025 87 4ZZ -0.00014 -0.00026 -0.00065 0.00000 -0.00004 88 4XY -0.00583 0.00260 -0.00290 0.00001 -0.00015 89 4XZ 0.00000 -0.00001 0.00000 -0.00075 0.00000 90 4YZ -0.00001 -0.00002 -0.00001 -0.00821 0.00000 91 7 H 1S 0.09829 0.02083 -0.07791 -0.00001 -0.00900 92 2S 0.02734 0.01577 -0.05739 -0.00006 -0.00900 93 8 H 1S 0.04139 0.02426 0.01502 0.00002 0.00070 94 2S 0.05037 0.03504 0.02149 0.00000 0.00040 95 9 H 1S 0.04155 -0.03008 0.00001 -0.00001 -0.00019 96 2S 0.05047 -0.04239 0.00011 -0.00005 0.00067 97 10 C 1S 0.00874 0.00016 -0.00320 -0.00003 -0.00107 98 2S -0.02438 0.00041 0.00271 0.00005 0.00199 99 2PX -0.08972 -0.01597 -0.03023 0.00008 0.00594 100 2PY -0.02721 0.02677 -0.02639 0.00006 0.00318 101 2PZ -0.00036 -0.00057 -0.00020 -0.02339 0.00000 102 3S -0.04583 0.01411 0.00094 -0.00008 0.00154 103 3PX -0.04840 -0.00677 -0.01584 -0.00052 0.00229 104 3PY -0.01328 0.02059 -0.01559 0.00061 0.00065 105 3PZ -0.00039 -0.00015 -0.00001 0.00105 0.00001 106 4XX 0.00277 -0.00319 -0.00118 -0.00006 0.00022 107 4YY -0.00430 0.00135 0.00063 -0.00005 0.00004 108 4ZZ 0.00373 0.00112 0.00135 0.00012 -0.00025 109 4XY -0.00173 0.00033 -0.00135 0.00005 0.00035 110 4XZ -0.00007 -0.00001 0.00001 0.00640 0.00000 111 4YZ 0.00010 0.00005 0.00000 0.00242 0.00000 112 11 H 1S -0.01902 -0.01353 0.00957 -0.00047 -0.00017 113 2S -0.00991 -0.00342 0.00665 -0.00018 -0.00131 114 12 H 1S 0.02719 0.00386 0.00987 -0.02463 -0.00122 115 2S 0.03042 -0.00287 0.00526 -0.04190 -0.00117 116 13 H 1S 0.02632 0.00415 0.01009 0.02514 -0.00118 117 2S 0.02941 -0.00210 0.00561 0.04218 -0.00115 118 14 C 1S 0.00856 0.00155 -0.00282 0.00002 -0.00219 119 2S -0.02412 -0.00196 0.00212 -0.00004 0.00402 120 2PX 0.09105 -0.01914 0.03410 0.00007 -0.01115 121 2PY 0.02102 -0.02329 -0.02234 -0.00002 -0.00011 122 2PZ 0.00026 -0.00042 -0.00006 -0.02419 0.00000 123 3S -0.04525 -0.01402 -0.00661 0.00007 0.00754 124 3PX 0.04824 -0.00601 0.02105 -0.00008 -0.00621 125 3PY 0.01224 -0.01593 -0.01556 -0.00043 -0.00025 126 3PZ 0.00021 -0.00009 -0.00003 0.00067 -0.00001 127 4XX -0.00029 0.00241 -0.00061 0.00001 0.00029 128 4YY -0.00123 -0.00051 0.00106 0.00005 -0.00015 129 4ZZ 0.00371 -0.00164 0.00061 -0.00007 -0.00035 130 4XY 0.00447 0.00219 0.00102 0.00002 -0.00024 131 4XZ 0.00001 -0.00003 0.00000 -0.00698 0.00000 132 4YZ -0.00006 0.00002 0.00002 -0.00113 0.00000 133 15 H 1S -0.01879 0.00713 0.01517 0.00028 0.00041 134 2S -0.01009 0.00013 0.00761 0.00013 -0.00130 135 16 H 1S 0.02692 -0.00820 0.00663 0.02560 -0.00200 136 2S 0.03012 -0.00017 0.00598 0.04319 -0.00256 137 17 H 1S 0.02658 -0.00857 0.00666 -0.02589 -0.00196 138 2S 0.02977 -0.00089 0.00593 -0.04337 -0.00252 139 18 C 1S -0.00782 -0.00009 -0.00629 0.00002 0.00017 140 2S 0.00928 -0.00003 0.00675 -0.00001 -0.00026 141 2PX 0.00605 0.01038 0.00287 0.00001 -0.00042 142 2PY -0.02152 0.00126 -0.00917 0.00002 0.00040 143 2PZ -0.00013 0.00009 0.00009 0.02094 0.00000 144 3S 0.01517 -0.00301 0.02265 -0.00021 -0.00151 145 3PX 0.00322 0.00934 0.00518 -0.00004 -0.00056 146 3PY -0.01675 0.00342 -0.01163 0.00003 0.00056 147 3PZ -0.00003 0.00002 0.00000 0.00027 0.00000 148 4XX -0.00019 0.00055 -0.00002 -0.00007 0.00003 149 4YY 0.00008 -0.00003 -0.00030 -0.00001 -0.00001 150 4ZZ -0.00083 -0.00048 -0.00014 0.00009 0.00002 151 4XY -0.00017 -0.00046 -0.00020 -0.00001 -0.00005 152 4XZ 0.00000 -0.00004 -0.00001 -0.00317 0.00000 153 4YZ -0.00001 0.00002 0.00001 0.00519 0.00000 154 19 H 1S -0.00055 0.00484 0.00050 -0.00039 -0.00023 155 2S -0.00076 0.00163 -0.00275 -0.00058 0.00004 156 20 H 1S -0.00176 -0.00298 0.00026 -0.02220 0.00017 157 2S -0.00256 -0.00127 -0.00112 -0.03493 0.00037 158 21 H 1S -0.00194 -0.00262 0.00036 0.02262 0.00016 159 2S -0.00272 -0.00091 -0.00098 0.03567 0.00036 26 27 28 29 30 26 4YY 0.00178 27 4ZZ -0.00007 0.00092 28 4XY -0.00036 0.00011 0.00123 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00012 0.00025 31 3 C 1S -0.00176 0.00192 -0.00570 0.00000 0.00000 32 2S 0.00220 -0.00438 0.01123 -0.00001 -0.00001 33 2PX -0.00675 0.00515 -0.00817 0.00000 0.00000 34 2PY 0.01056 0.00405 -0.00737 0.00001 0.00000 35 2PZ 0.00001 0.00000 0.00001 0.00917 0.00836 36 3S -0.00111 -0.00192 0.01198 -0.00001 -0.00001 37 3PX 0.00131 0.00081 -0.00105 0.00000 0.00000 38 3PY 0.00121 0.00080 -0.00335 -0.00001 0.00001 39 3PZ 0.00000 0.00000 0.00000 0.00621 0.00515 40 4XX -0.00089 -0.00007 -0.00012 0.00000 0.00000 41 4YY 0.00090 -0.00010 -0.00029 0.00000 0.00000 42 4ZZ -0.00011 0.00028 -0.00043 0.00000 0.00000 43 4XY -0.00006 -0.00045 0.00025 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 -0.00002 -0.00029 45 4YZ 0.00000 0.00000 0.00000 0.00039 0.00001 46 4 C 1S -0.00219 0.00013 -0.00011 0.00000 0.00000 47 2S 0.00471 0.00009 0.00002 0.00000 0.00000 48 2PX 0.00166 0.00008 -0.00042 0.00001 0.00000 49 2PY -0.01201 0.00028 -0.00173 0.00001 0.00001 50 2PZ 0.00001 0.00000 0.00000 0.00991 0.00542 51 3S 0.00724 -0.00030 0.00033 0.00003 0.00000 52 3PX 0.00090 0.00067 -0.00231 -0.00002 -0.00001 53 3PY -0.00533 0.00021 -0.00009 0.00000 0.00001 54 3PZ 0.00001 0.00000 0.00000 0.00763 0.00347 55 4XX -0.00040 0.00008 -0.00018 0.00000 0.00000 56 4YY 0.00019 -0.00018 0.00046 0.00000 0.00000 57 4ZZ -0.00019 0.00004 -0.00007 0.00000 0.00000 58 4XY -0.00023 -0.00010 0.00014 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00014 0.00002 60 4YZ 0.00000 0.00000 0.00000 -0.00028 -0.00030 61 5 C 1S 0.00015 -0.00036 -0.00011 0.00000 0.00000 62 2S -0.00058 0.00046 0.00038 0.00000 0.00000 63 2PX -0.00118 0.00003 -0.00207 0.00000 0.00000 64 2PY 0.00006 -0.00014 -0.00065 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00032 0.00109 66 3S 0.00015 0.00188 0.00033 0.00000 0.00000 67 3PX -0.00137 0.00015 -0.00249 -0.00005 -0.00001 68 3PY -0.00150 -0.00057 -0.00018 0.00000 0.00000 69 3PZ 0.00001 0.00000 0.00000 -0.00032 0.00032 70 4XX -0.00018 0.00000 0.00013 0.00000 0.00000 71 4YY 0.00042 -0.00002 -0.00025 0.00000 0.00000 72 4ZZ -0.00003 -0.00001 0.00001 0.00000 0.00000 73 4XY -0.00026 0.00001 -0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00066 0.00022 75 4YZ 0.00000 0.00000 0.00000 0.00022 -0.00009 76 6 C 1S -0.00123 0.00013 0.00182 0.00000 0.00000 77 2S 0.00295 0.00008 -0.00360 0.00000 0.00000 78 2PX 0.00207 -0.00020 -0.00385 0.00000 0.00000 79 2PY -0.00616 0.00021 0.00866 0.00000 0.00001 80 2PZ -0.00001 0.00000 0.00000 -0.01154 -0.00029 81 3S 0.00345 -0.00032 -0.00626 -0.00001 0.00000 82 3PX -0.00075 -0.00067 -0.00276 -0.00001 0.00000 83 3PY -0.00426 -0.00014 0.00340 -0.00002 -0.00001 84 3PZ -0.00001 0.00000 0.00000 -0.00842 -0.00081 85 4XX -0.00037 -0.00006 0.00020 0.00000 0.00000 86 4YY 0.00002 -0.00004 -0.00016 0.00000 0.00000 87 4ZZ -0.00006 0.00004 0.00018 0.00000 0.00000 88 4XY 0.00021 0.00018 0.00041 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00010 90 4YZ 0.00000 0.00000 0.00000 0.00041 -0.00008 91 7 H 1S 0.01499 -0.00594 -0.00797 0.00000 0.00000 92 2S 0.01514 -0.00218 -0.00800 0.00000 0.00000 93 8 H 1S -0.00294 -0.00017 -0.00002 0.00000 0.00000 94 2S -0.00361 -0.00066 0.00162 0.00001 0.00000 95 9 H 1S -0.00204 -0.00017 0.00177 0.00000 0.00000 96 2S -0.00390 -0.00065 0.00118 0.00001 0.00000 97 10 C 1S 0.00056 -0.00039 -0.00202 0.00000 0.00000 98 2S -0.00109 0.00065 0.00369 0.00000 0.00000 99 2PX -0.00294 0.00063 0.00791 0.00000 -0.00001 100 2PY -0.00200 0.00074 0.00477 0.00001 0.00001 101 2PZ -0.00002 -0.00001 0.00002 -0.00071 -0.00071 102 3S -0.00148 0.00131 0.00889 0.00002 0.00000 103 3PX -0.00125 0.00059 0.00540 -0.00002 -0.00002 104 3PY -0.00019 0.00036 0.00324 0.00003 0.00002 105 3PZ -0.00002 0.00000 0.00004 -0.00039 -0.00025 106 4XX -0.00029 -0.00014 -0.00012 0.00000 0.00000 107 4YY 0.00022 0.00006 0.00008 0.00000 0.00000 108 4ZZ 0.00007 0.00000 -0.00024 0.00000 0.00000 109 4XY -0.00022 -0.00003 0.00017 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 -0.00033 0.00012 111 4YZ 0.00000 0.00000 0.00000 -0.00032 0.00002 112 11 H 1S 0.00100 0.00008 0.00039 0.00001 -0.00002 113 2S 0.00251 -0.00013 -0.00123 0.00005 0.00000 114 12 H 1S 0.00028 -0.00011 -0.00155 0.00058 -0.00054 115 2S 0.00009 -0.00034 -0.00228 0.00138 -0.00075 116 13 H 1S 0.00030 -0.00009 -0.00151 -0.00059 0.00056 117 2S 0.00013 -0.00032 -0.00222 -0.00145 0.00075 118 14 C 1S 0.00167 -0.00039 0.00019 0.00000 0.00000 119 2S -0.00310 0.00065 -0.00031 0.00000 0.00000 120 2PX 0.00794 -0.00093 -0.00052 0.00000 0.00000 121 2PY -0.00041 0.00033 -0.00007 0.00001 0.00000 122 2PZ 0.00002 0.00000 0.00000 0.00097 -0.00025 123 3S -0.00748 0.00132 -0.00292 0.00001 0.00001 124 3PX 0.00507 -0.00069 0.00139 0.00001 0.00000 125 3PY 0.00011 0.00002 -0.00058 0.00002 0.00000 126 3PZ 0.00002 0.00000 0.00000 0.00051 0.00000 127 4XX -0.00018 -0.00011 0.00035 0.00000 0.00000 128 4YY 0.00022 0.00003 -0.00016 0.00000 0.00000 129 4ZZ 0.00017 0.00000 -0.00004 0.00000 0.00000 130 4XY 0.00000 -0.00008 0.00012 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00033 -0.00033 132 4YZ 0.00000 0.00000 0.00000 0.00012 0.00002 133 15 H 1S 0.00043 0.00008 -0.00078 0.00000 0.00001 134 2S 0.00252 -0.00013 -0.00128 0.00003 0.00002 135 16 H 1S 0.00106 -0.00010 0.00003 0.00024 0.00076 136 2S 0.00148 -0.00034 0.00050 0.00088 0.00136 137 17 H 1S 0.00106 -0.00009 0.00002 -0.00024 -0.00078 138 2S 0.00147 -0.00032 0.00047 -0.00091 -0.00138 139 18 C 1S -0.00053 0.00002 0.00020 0.00000 0.00000 140 2S 0.00102 -0.00003 -0.00040 0.00000 0.00000 141 2PX 0.00081 0.00001 0.00036 0.00001 0.00000 142 2PY -0.00135 -0.00010 0.00070 0.00000 0.00000 143 2PZ -0.00001 0.00000 0.00000 0.00030 -0.00035 144 3S 0.00349 -0.00010 -0.00156 0.00000 -0.00001 145 3PX 0.00102 -0.00001 0.00014 0.00005 0.00001 146 3PY -0.00121 0.00004 0.00073 0.00002 0.00001 147 3PZ -0.00002 0.00000 0.00001 0.00098 -0.00022 148 4XX -0.00007 0.00000 0.00001 0.00000 0.00000 149 4YY 0.00001 0.00001 0.00006 0.00000 0.00000 150 4ZZ -0.00001 0.00000 -0.00004 0.00000 0.00000 151 4XY 0.00004 -0.00001 0.00010 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00005 0.00004 153 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00002 154 19 H 1S 0.00021 -0.00006 0.00059 0.00000 0.00000 155 2S -0.00057 -0.00004 0.00105 -0.00003 -0.00001 156 20 H 1S -0.00019 -0.00003 -0.00028 -0.00007 0.00022 157 2S -0.00069 -0.00002 -0.00014 0.00064 0.00024 158 21 H 1S -0.00018 -0.00003 -0.00027 0.00008 -0.00022 159 2S -0.00067 -0.00002 -0.00013 -0.00061 -0.00024 31 32 33 34 35 31 3 C 1S 2.05234 32 2S -0.06458 0.33541 33 2PX 0.00385 -0.00576 0.41539 34 2PY -0.00086 0.00080 0.00370 0.42937 35 2PZ 0.00001 -0.00001 -0.00001 -0.00002 0.32929 36 3S -0.16694 0.25770 -0.01821 0.00783 -0.00010 37 3PX -0.00039 0.01490 0.04533 0.01128 -0.00004 38 3PY -0.00079 0.00080 0.02552 0.07951 0.00031 39 3PZ 0.00001 0.00000 0.00001 0.00007 0.20638 40 4XX -0.01705 -0.00341 0.00824 -0.00991 0.00001 41 4YY -0.01643 -0.00394 -0.00687 0.00987 0.00000 42 4ZZ -0.01128 -0.01555 0.00049 -0.00038 0.00000 43 4XY 0.00018 -0.00019 -0.01031 -0.01257 0.00001 44 4XZ 0.00000 0.00000 0.00002 0.00000 -0.00797 45 4YZ 0.00000 -0.00001 0.00000 0.00001 0.00178 46 4 C 1S 0.01697 -0.03419 0.02076 -0.07769 0.00004 47 2S -0.03389 0.05955 -0.03633 0.15897 -0.00011 48 2PX -0.02105 0.04563 -0.00556 0.08986 0.00007 49 2PY 0.07609 -0.15454 0.08300 -0.29825 0.00016 50 2PZ -0.00001 0.00002 -0.00004 0.00020 0.21148 51 3S 0.00481 0.01711 -0.08735 0.14575 0.00029 52 3PX -0.00497 0.00584 0.04688 0.07009 -0.00037 53 3PY 0.00736 -0.02893 0.03689 -0.10078 0.00024 54 3PZ 0.00002 -0.00003 -0.00008 0.00007 0.14477 55 4XX 0.00236 -0.00594 0.00840 -0.00944 0.00002 56 4YY -0.00606 0.01058 -0.00851 0.00331 -0.00001 57 4ZZ 0.00193 -0.00434 0.00246 -0.00608 0.00001 58 4XY 0.00294 -0.00568 -0.00928 -0.00794 0.00000 59 4XZ 0.00000 0.00000 0.00001 0.00001 0.00356 60 4YZ 0.00000 -0.00001 0.00001 -0.00001 -0.01173 61 5 C 1S -0.00356 0.00877 -0.00931 0.01225 -0.00001 62 2S 0.00867 -0.01898 0.02139 -0.03083 0.00003 63 2PX 0.01217 -0.03072 0.02764 -0.03716 -0.00001 64 2PY -0.00922 0.02113 -0.01519 0.02699 -0.00005 65 2PZ -0.00001 0.00002 -0.00005 0.00000 -0.01562 66 3S -0.00289 -0.00904 0.07710 -0.01545 -0.00001 67 3PX 0.00477 -0.01432 0.04806 0.00611 -0.00086 68 3PY 0.00969 -0.01158 0.01309 -0.02770 0.00000 69 3PZ -0.00002 0.00003 -0.00002 0.00002 -0.02300 70 4XX 0.00038 -0.00075 -0.00041 -0.00025 0.00000 71 4YY -0.00118 0.00278 -0.00201 0.00583 0.00000 72 4ZZ 0.00000 0.00031 0.00015 -0.00011 0.00000 73 4XY 0.00154 -0.00309 0.00295 -0.00840 0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00001 0.01146 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 76 6 C 1S -0.00316 0.00496 -0.00778 0.00218 0.00001 77 2S 0.00522 -0.00993 0.01617 -0.00449 -0.00003 78 2PX 0.00822 -0.01661 0.02341 -0.01429 -0.00002 79 2PY -0.00219 0.00419 -0.01395 -0.02511 0.00008 80 2PZ -0.00002 0.00002 0.00002 -0.00005 -0.13474 81 3S 0.02432 -0.03584 0.06094 -0.01797 0.00011 82 3PX 0.01513 -0.02385 0.02113 -0.00689 -0.00014 83 3PY -0.00359 0.00497 -0.01144 -0.00293 -0.00058 84 3PZ -0.00001 0.00001 0.00000 -0.00010 -0.11404 85 4XX 0.00015 -0.00064 0.00002 -0.00122 0.00000 86 4YY -0.00014 0.00043 0.00031 0.00111 0.00000 87 4ZZ -0.00037 0.00047 -0.00016 0.00005 0.00000 88 4XY -0.00010 0.00034 -0.00079 -0.00228 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00110 90 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00028 91 7 H 1S 0.01232 -0.02717 0.01807 0.04563 -0.00002 92 2S 0.01702 -0.03310 0.01852 0.10538 -0.00008 93 8 H 1S 0.01230 -0.02687 -0.00666 -0.04873 0.00003 94 2S 0.01699 -0.03334 -0.03936 -0.10113 0.00016 95 9 H 1S -0.00128 0.00240 -0.00542 0.00164 0.00001 96 2S 0.00317 -0.00623 0.00230 -0.00005 0.00003 97 10 C 1S 0.00214 -0.00533 0.00808 0.00690 -0.00002 98 2S -0.00476 0.01058 -0.01502 -0.01504 0.00002 99 2PX -0.00938 0.01982 -0.02837 -0.02577 -0.00008 100 2PY -0.00404 0.00999 -0.01719 -0.01011 0.00017 101 2PZ -0.00004 0.00006 -0.00010 -0.00014 -0.00049 102 3S -0.01423 0.02861 -0.06782 -0.04548 0.00024 103 3PX -0.00691 0.01465 -0.03204 -0.01385 -0.00070 104 3PY -0.00398 0.00848 -0.01948 -0.01628 0.00082 105 3PZ -0.00007 0.00012 -0.00030 -0.00027 0.00491 106 4XX 0.00066 -0.00143 0.00201 0.00218 0.00000 107 4YY -0.00055 0.00106 -0.00147 -0.00142 0.00000 108 4ZZ 0.00020 -0.00054 0.00081 0.00027 -0.00001 109 4XY -0.00006 0.00018 -0.00025 -0.00023 0.00000 110 4XZ -0.00001 0.00002 -0.00002 -0.00001 -0.00031 111 4YZ 0.00001 -0.00002 0.00002 0.00002 -0.00169 112 11 H 1S -0.00233 0.00433 -0.00641 -0.00576 0.00005 113 2S -0.00061 0.00117 0.00000 -0.00062 0.00079 114 12 H 1S 0.00234 -0.00474 0.00692 0.00567 0.00173 115 2S 0.00392 -0.00829 0.01475 0.01304 -0.00220 116 13 H 1S 0.00224 -0.00452 0.00662 0.00538 -0.00180 117 2S 0.00375 -0.00793 0.01406 0.01247 0.00129 118 14 C 1S 0.01265 -0.02391 -0.06470 0.01742 -0.00004 119 2S -0.02330 0.04099 0.12447 -0.03339 0.00004 120 2PX 0.06870 -0.14260 -0.29914 0.08232 -0.00013 121 2PY -0.01811 0.03601 0.08046 -0.01176 0.00003 122 2PZ 0.00005 -0.00015 -0.00025 0.00007 0.03092 123 3S -0.00555 0.01447 0.21353 -0.05927 0.00024 124 3PX 0.01770 -0.04376 -0.17431 0.05015 -0.00004 125 3PY -0.00570 0.01016 0.04251 0.00380 0.00003 126 3PZ -0.00002 -0.00006 -0.00032 0.00009 0.02152 127 4XX -0.00630 0.01099 0.00694 -0.00698 0.00001 128 4YY 0.00169 -0.00406 -0.00590 0.00706 0.00001 129 4ZZ 0.00254 -0.00551 -0.00785 0.00156 -0.00003 130 4XY 0.00264 -0.00498 -0.00755 -0.00830 0.00000 131 4XZ -0.00001 0.00001 0.00002 0.00000 -0.01123 132 4YZ 0.00000 0.00000 0.00000 0.00001 0.00253 133 15 H 1S 0.00837 -0.01926 -0.02461 0.02545 0.00011 134 2S 0.01027 -0.02279 -0.04711 0.06056 0.00043 135 16 H 1S 0.00762 -0.01955 -0.03163 -0.00100 0.00946 136 2S 0.01148 -0.02326 -0.05636 -0.00854 0.03722 137 17 H 1S 0.00759 -0.01956 -0.03152 -0.00065 -0.00964 138 2S 0.01150 -0.02329 -0.05590 -0.00775 -0.03788 139 18 C 1S 0.00214 -0.00534 0.00359 -0.01008 0.00002 140 2S -0.00476 0.01061 -0.00555 0.02072 -0.00001 141 2PX -0.00609 0.01234 -0.00510 0.02319 0.00012 142 2PY 0.00816 -0.01868 0.01437 -0.03358 0.00009 143 2PZ 0.00003 -0.00005 0.00002 -0.00014 -0.00025 144 3S -0.01409 0.02899 -0.03425 0.07358 -0.00022 145 3PX -0.00418 0.00893 -0.01240 0.01290 0.00075 146 3PY 0.00675 -0.01465 0.01796 -0.03467 0.00029 147 3PZ 0.00006 -0.00011 0.00007 -0.00030 0.00475 148 4XX 0.00040 -0.00092 0.00050 -0.00193 0.00000 149 4YY -0.00028 0.00057 -0.00035 0.00101 0.00000 150 4ZZ 0.00020 -0.00054 0.00060 -0.00064 0.00000 151 4XY -0.00055 0.00109 -0.00068 0.00225 0.00000 152 4XZ 0.00001 -0.00002 0.00001 -0.00002 0.00056 153 4YZ 0.00000 -0.00001 0.00000 -0.00001 0.00161 154 19 H 1S -0.00229 0.00429 -0.00264 0.00818 -0.00003 155 2S -0.00045 0.00079 -0.00065 0.00023 -0.00060 156 20 H 1S 0.00230 -0.00474 0.00311 -0.00836 -0.00181 157 2S 0.00384 -0.00819 0.00637 -0.01865 0.00207 158 21 H 1S 0.00222 -0.00457 0.00303 -0.00805 0.00186 159 2S 0.00371 -0.00792 0.00616 -0.01799 -0.00139 36 37 38 39 40 36 3S 0.25019 37 3PX 0.00344 0.01378 38 3PY 0.00286 0.00736 0.03950 39 3PZ -0.00008 -0.00003 0.00023 0.13170 40 4XX -0.00172 -0.00081 -0.00081 0.00001 0.00133 41 4YY -0.00433 0.00030 0.00103 0.00000 -0.00069 42 4ZZ -0.01043 -0.00055 -0.00016 0.00000 0.00022 43 4XY -0.00049 -0.00077 -0.00404 0.00000 0.00002 44 4XZ 0.00002 0.00000 -0.00002 -0.00556 0.00000 45 4YZ 0.00000 0.00000 -0.00003 0.00141 0.00000 46 4 C 1S 0.00876 -0.00642 -0.00343 0.00002 0.00258 47 2S 0.01765 -0.00632 0.02273 -0.00007 -0.00609 48 2PX 0.00865 0.03811 0.00536 0.00001 -0.00897 49 2PY -0.14888 -0.00320 -0.05170 0.00001 0.00850 50 2PZ 0.00000 -0.00006 -0.00036 0.13565 0.00001 51 3S -0.02278 -0.00979 0.00406 0.00019 -0.00788 52 3PX -0.00651 0.01645 0.00715 -0.00024 -0.00306 53 3PY -0.01794 -0.00027 -0.00038 0.00013 0.00339 54 3PZ -0.00007 -0.00005 -0.00032 0.09403 0.00001 55 4XX -0.00646 -0.00013 -0.00235 0.00001 0.00050 56 4YY 0.00893 0.00082 0.00054 -0.00001 -0.00044 57 4ZZ -0.00189 0.00037 -0.00077 0.00000 0.00026 58 4XY -0.00847 -0.00061 -0.00408 -0.00001 -0.00021 59 4XZ 0.00000 0.00000 0.00003 0.00245 0.00000 60 4YZ 0.00000 0.00000 -0.00002 -0.00742 0.00000 61 5 C 1S -0.00381 0.00892 0.00164 -0.00001 -0.00111 62 2S -0.00705 -0.00917 -0.00784 0.00003 0.00263 63 2PX -0.01652 -0.02612 0.02286 0.00000 0.00561 64 2PY 0.07819 0.01681 0.05796 -0.00002 -0.00202 65 2PZ 0.00006 0.00002 -0.00069 -0.01661 0.00000 66 3S 0.00961 -0.00222 -0.00854 0.00002 0.00195 67 3PX -0.01516 -0.00268 0.00750 -0.00057 0.00260 68 3PY -0.00571 -0.00019 -0.00228 -0.00001 0.00141 69 3PZ 0.00008 0.00001 -0.00043 -0.01810 0.00000 70 4XX -0.00200 -0.00093 -0.00149 0.00000 0.00003 71 4YY 0.00238 0.00163 0.00294 0.00000 -0.00032 72 4ZZ 0.00034 0.00033 0.00000 0.00000 -0.00006 73 4XY -0.00439 0.00109 -0.00247 0.00001 0.00010 74 4XZ -0.00001 0.00000 -0.00001 0.00775 0.00000 75 4YZ -0.00001 0.00000 0.00001 0.00076 0.00000 76 6 C 1S 0.03193 -0.01509 0.00450 0.00001 0.00039 77 2S -0.04463 0.01915 -0.00634 -0.00003 -0.00118 78 2PX -0.06429 0.00377 -0.01933 -0.00004 -0.00017 79 2PY 0.01931 -0.01805 -0.05748 0.00006 0.00160 80 2PZ 0.00015 0.00006 -0.00022 -0.09975 -0.00001 81 3S -0.08606 0.02252 -0.00677 0.00005 -0.00013 82 3PX -0.04445 -0.00284 -0.00552 -0.00011 0.00188 83 3PY 0.01233 -0.00612 -0.02374 -0.00039 0.00081 84 3PZ 0.00012 0.00004 -0.00019 -0.08241 -0.00001 85 4XX 0.00027 -0.00175 -0.00075 0.00000 0.00041 86 4YY 0.00104 0.00094 0.00121 0.00000 -0.00013 87 4ZZ 0.00189 -0.00048 0.00012 0.00000 -0.00003 88 4XY 0.00034 -0.00021 -0.00341 0.00000 -0.00026 89 4XZ 0.00000 0.00000 -0.00001 0.00042 0.00000 90 4YZ 0.00000 0.00000 -0.00003 0.00011 0.00000 91 7 H 1S -0.05961 0.01546 0.00069 -0.00003 -0.00569 92 2S -0.05953 0.01959 0.01730 -0.00006 -0.00717 93 8 H 1S -0.06120 0.00983 -0.02130 -0.00005 -0.00265 94 2S -0.06056 0.00522 -0.03708 0.00004 -0.00113 95 9 H 1S 0.01856 -0.00172 0.00216 0.00002 0.00126 96 2S 0.01192 -0.01114 0.00664 0.00004 0.00357 97 10 C 1S -0.00500 -0.00298 0.01002 0.00001 0.00058 98 2S 0.01767 -0.00065 -0.01907 -0.00001 -0.00108 99 2PX 0.07745 -0.01653 -0.05622 -0.00011 -0.00222 100 2PY 0.02187 0.00004 -0.01160 0.00014 -0.00190 101 2PZ 0.00057 -0.00022 -0.00051 -0.00161 0.00000 102 3S 0.04216 -0.00877 -0.04623 0.00014 -0.00254 103 3PX 0.04423 -0.01052 -0.03515 -0.00049 -0.00172 104 3PY 0.01320 -0.00105 -0.01149 0.00056 -0.00144 105 3PZ 0.00040 -0.00015 -0.00033 0.00265 0.00000 106 4XX -0.00083 -0.00052 0.00038 0.00000 0.00022 107 4YY 0.00229 0.00011 -0.00117 0.00000 -0.00019 108 4ZZ -0.00318 0.00069 0.00212 0.00000 0.00010 109 4XY 0.00149 -0.00027 -0.00066 0.00000 -0.00002 110 4XZ 0.00006 -0.00001 -0.00002 -0.00050 0.00000 111 4YZ -0.00007 0.00002 0.00006 -0.00141 0.00000 112 11 H 1S 0.01326 -0.00287 -0.01365 0.00000 -0.00042 113 2S 0.00453 0.00089 -0.00350 0.00052 -0.00074 114 12 H 1S -0.02308 0.00533 0.01412 0.00136 0.00065 115 2S -0.02356 0.00403 0.01666 -0.00043 0.00108 116 13 H 1S -0.02267 0.00534 0.01397 -0.00138 0.00061 117 2S -0.02312 0.00406 0.01659 -0.00016 0.00102 118 14 C 1S 0.00655 -0.00626 -0.00317 -0.00002 -0.00624 119 2S 0.00369 0.01982 0.00084 0.00002 0.01068 120 2PX -0.11375 -0.03009 -0.01565 -0.00007 -0.00360 121 2PY 0.04434 0.00136 -0.02907 0.00001 0.00594 122 2PZ 0.00043 0.00000 -0.00010 -0.00616 -0.00003 123 3S -0.01842 0.01814 0.00697 0.00016 0.01474 124 3PX -0.03199 -0.01384 -0.00938 -0.00002 -0.00320 125 3PY 0.01341 0.00092 -0.01497 0.00003 0.00265 126 3PZ 0.00015 0.00002 -0.00003 0.00173 -0.00003 127 4XX 0.00912 0.00073 -0.00115 0.00001 0.00010 128 4YY -0.00446 0.00003 0.00255 0.00004 -0.00045 129 4ZZ -0.00385 -0.00130 -0.00157 -0.00006 0.00018 130 4XY -0.00400 -0.00118 -0.00270 0.00001 0.00024 131 4XZ 0.00003 0.00001 0.00000 -0.00833 0.00000 132 4YZ 0.00000 0.00001 0.00005 0.00070 -0.00001 133 15 H 1S -0.03678 0.00562 0.02301 0.00025 -0.00096 134 2S -0.03185 0.00355 0.02364 0.00045 -0.00428 135 16 H 1S -0.02245 -0.00274 -0.01397 0.01969 0.00424 136 2S -0.01906 -0.00640 -0.01538 0.03554 0.00134 137 17 H 1S -0.02200 -0.00261 -0.01363 -0.02001 0.00415 138 2S -0.01860 -0.00626 -0.01509 -0.03615 0.00126 139 18 C 1S -0.00487 -0.00763 -0.00699 -0.00001 0.00053 140 2S 0.01726 0.00879 0.01588 0.00001 -0.00110 141 2PX 0.05452 0.00901 0.04397 0.00013 -0.00097 142 2PY -0.05605 -0.01124 -0.03319 0.00006 0.00203 143 2PZ -0.00044 -0.00003 -0.00020 -0.00280 0.00001 144 3S 0.04149 0.01462 0.04059 -0.00011 -0.00330 145 3PX 0.03064 0.00480 0.02481 0.00054 -0.00087 146 3PY -0.03253 -0.00768 -0.02360 0.00020 0.00183 147 3PZ -0.00031 -0.00004 -0.00023 0.00241 0.00001 148 4XX -0.00121 -0.00034 -0.00016 0.00001 0.00010 149 4YY 0.00260 0.00040 0.00111 0.00000 -0.00006 150 4ZZ -0.00307 -0.00044 -0.00208 0.00000 0.00005 151 4XY 0.00086 0.00054 -0.00004 0.00001 -0.00014 152 4XZ -0.00006 -0.00001 -0.00007 0.00046 0.00000 153 4YZ -0.00003 0.00000 0.00001 0.00120 0.00000 154 19 H 1S 0.01289 0.00427 0.01330 0.00003 -0.00042 155 2S 0.00434 0.00222 0.00204 -0.00037 -0.00033 156 20 H 1S -0.02241 -0.00231 -0.01436 -0.00012 0.00046 157 2S -0.02306 -0.00455 -0.01539 0.00236 0.00098 158 21 H 1S -0.02212 -0.00219 -0.01385 0.00011 0.00044 159 2S -0.02272 -0.00440 -0.01476 -0.00194 0.00095 41 42 43 44 45 41 4YY 0.00121 42 4ZZ 0.00025 0.00085 43 4XY -0.00012 0.00004 0.00141 44 4XZ 0.00000 0.00000 0.00000 0.00068 45 4YZ 0.00000 0.00000 0.00000 0.00007 0.00074 46 4 C 1S -0.00621 0.00192 0.00309 0.00000 0.00000 47 2S 0.01069 -0.00437 -0.00660 0.00000 -0.00001 48 2PX 0.00635 -0.00135 0.00892 0.00000 0.00000 49 2PY -0.00264 0.00640 0.00931 0.00000 0.00000 50 2PZ 0.00001 -0.00001 0.00001 -0.00445 0.01321 51 3S 0.01250 -0.00241 -0.00494 0.00000 0.00003 52 3PX 0.00256 -0.00006 0.00104 0.00000 0.00000 53 3PY -0.00181 0.00124 0.00179 0.00000 -0.00001 54 3PZ 0.00001 -0.00001 0.00001 -0.00268 0.00981 55 4XX -0.00021 0.00023 -0.00001 0.00000 0.00000 56 4YY 0.00015 -0.00042 0.00045 0.00000 0.00000 57 4ZZ -0.00045 0.00029 0.00020 0.00000 0.00000 58 4XY 0.00043 0.00021 0.00083 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00037 60 4YZ 0.00000 0.00000 0.00000 0.00033 0.00008 61 5 C 1S 0.00034 -0.00002 0.00162 0.00000 0.00000 62 2S -0.00069 0.00034 -0.00322 0.00000 0.00000 63 2PX -0.00012 0.00001 -0.00870 0.00000 0.00001 64 2PY -0.00030 0.00006 0.00288 0.00000 0.00000 65 2PZ 0.00000 -0.00001 0.00001 0.00052 0.01149 66 3S -0.00180 0.00052 -0.00473 0.00000 -0.00001 67 3PX -0.00099 0.00028 -0.00217 0.00001 -0.00002 68 3PY -0.00059 0.00043 0.00133 0.00000 -0.00001 69 3PZ 0.00000 0.00000 0.00001 0.00068 0.00754 70 4XX 0.00025 -0.00003 -0.00010 0.00000 0.00000 71 4YY 0.00003 -0.00008 0.00009 0.00000 0.00000 72 4ZZ -0.00004 0.00002 0.00016 0.00000 0.00000 73 4XY -0.00012 0.00016 0.00052 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00020 0.00052 75 4YZ 0.00000 0.00000 0.00000 0.00007 -0.00019 76 6 C 1S -0.00021 -0.00041 -0.00023 0.00000 0.00000 77 2S 0.00065 0.00050 0.00068 0.00000 0.00000 78 2PX 0.00004 0.00029 0.00118 0.00000 0.00001 79 2PY -0.00156 -0.00011 0.00275 0.00000 0.00000 80 2PZ 0.00000 0.00000 -0.00001 0.00054 0.00005 81 3S 0.00166 0.00118 0.00064 -0.00001 -0.00004 82 3PX -0.00036 0.00050 0.00029 0.00000 0.00000 83 3PY -0.00124 -0.00008 0.00302 0.00001 0.00000 84 3PZ 0.00000 0.00000 -0.00001 0.00123 -0.00018 85 4XX -0.00017 -0.00003 -0.00027 0.00000 0.00000 86 4YY 0.00002 0.00001 0.00012 0.00000 0.00000 87 4ZZ 0.00000 -0.00001 0.00001 0.00000 0.00000 88 4XY 0.00013 0.00002 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00021 90 4YZ 0.00000 0.00000 0.00000 0.00021 0.00064 91 7 H 1S 0.00877 0.00061 0.00118 0.00000 0.00000 92 2S 0.00894 0.00113 -0.00251 0.00000 0.00000 93 8 H 1S 0.00580 0.00060 0.00691 0.00000 -0.00001 94 2S 0.00280 0.00126 0.00962 -0.00001 0.00000 95 9 H 1S -0.00061 -0.00004 -0.00069 0.00000 0.00000 96 2S -0.00162 -0.00004 -0.00185 0.00000 0.00000 97 10 C 1S 0.00012 -0.00002 -0.00008 0.00000 0.00000 98 2S -0.00022 -0.00018 0.00032 0.00000 0.00000 99 2PX 0.00015 -0.00032 0.00035 0.00000 0.00000 100 2PY 0.00069 0.00019 0.00007 -0.00001 0.00000 101 2PZ -0.00001 -0.00001 0.00001 0.00093 0.00162 102 3S -0.00019 -0.00066 0.00197 0.00000 0.00002 103 3PX 0.00025 -0.00028 0.00069 0.00002 0.00002 104 3PY 0.00068 -0.00003 0.00034 -0.00003 -0.00002 105 3PZ -0.00001 -0.00001 0.00002 0.00018 -0.00013 106 4XX -0.00007 0.00003 -0.00003 0.00000 0.00000 107 4YY 0.00007 -0.00002 0.00000 0.00000 0.00000 108 4ZZ -0.00003 0.00001 0.00002 0.00000 -0.00001 109 4XY -0.00001 0.00001 -0.00001 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 -0.00022 -0.00046 111 4YZ 0.00000 0.00000 0.00000 -0.00007 -0.00022 112 11 H 1S -0.00006 -0.00027 0.00014 0.00002 0.00004 113 2S 0.00057 -0.00015 -0.00013 0.00000 0.00004 114 12 H 1S -0.00021 0.00009 -0.00005 0.00087 0.00179 115 2S -0.00023 0.00016 -0.00033 0.00138 0.00299 116 13 H 1S -0.00020 0.00009 -0.00006 -0.00090 -0.00183 117 2S -0.00022 0.00016 -0.00033 -0.00138 -0.00305 118 14 C 1S 0.00226 0.00137 0.00293 -0.00001 0.00000 119 2S -0.00516 -0.00298 -0.00533 0.00001 0.00000 120 2PX 0.00731 0.00574 0.00752 -0.00002 -0.00001 121 2PY -0.00815 -0.00089 0.00929 0.00000 -0.00002 122 2PZ -0.00002 0.00004 0.00000 0.01163 -0.00207 123 3S -0.00836 -0.00195 -0.00786 0.00001 0.00000 124 3PX 0.00425 0.00178 0.00439 -0.00001 0.00001 125 3PY -0.00342 -0.00016 0.00446 0.00001 0.00002 126 3PZ 0.00001 0.00002 0.00001 0.00520 -0.00180 127 4XX -0.00041 -0.00043 0.00021 0.00000 0.00000 128 4YY 0.00067 0.00013 -0.00061 -0.00002 0.00000 129 4ZZ -0.00006 0.00024 0.00053 0.00002 0.00000 130 4XY -0.00012 0.00022 0.00060 -0.00001 0.00000 131 4XZ 0.00000 0.00000 -0.00001 0.00087 -0.00016 132 4YZ 0.00001 0.00000 -0.00002 0.00040 0.00001 133 15 H 1S 0.00465 -0.00007 -0.00803 -0.00008 0.00003 134 2S 0.00624 0.00046 -0.00601 -0.00007 0.00005 135 16 H 1S -0.00172 0.00046 0.00310 -0.00683 0.00113 136 2S -0.00046 0.00094 0.00430 -0.00677 0.00040 137 17 H 1S -0.00167 0.00048 0.00295 0.00692 -0.00116 138 2S -0.00043 0.00097 0.00415 0.00684 -0.00046 139 18 C 1S 0.00016 -0.00001 -0.00020 0.00000 0.00000 140 2S -0.00016 -0.00020 0.00029 0.00000 0.00000 141 2PX -0.00017 -0.00038 0.00023 0.00000 0.00001 142 2PY -0.00003 0.00003 -0.00164 0.00000 0.00000 143 2PZ 0.00000 0.00001 0.00001 -0.00001 -0.00190 144 3S 0.00068 -0.00076 0.00016 0.00001 0.00001 145 3PX 0.00001 -0.00025 0.00011 -0.00001 0.00003 146 3PY -0.00051 0.00021 -0.00111 -0.00001 0.00001 147 3PZ 0.00000 0.00000 0.00001 0.00024 -0.00001 148 4XX -0.00001 0.00001 -0.00008 0.00000 0.00001 149 4YY -0.00002 0.00000 0.00007 0.00000 0.00000 150 4ZZ 0.00001 0.00001 -0.00007 0.00000 -0.00001 151 4XY 0.00003 -0.00004 0.00013 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00033 153 4YZ 0.00000 0.00000 0.00000 -0.00006 -0.00045 154 19 H 1S -0.00003 -0.00027 0.00010 0.00000 0.00004 155 2S 0.00019 -0.00015 0.00073 0.00001 0.00003 156 20 H 1S -0.00005 0.00010 -0.00040 0.00013 0.00202 157 2S -0.00018 0.00018 -0.00049 0.00029 0.00332 158 21 H 1S -0.00005 0.00010 -0.00039 -0.00013 -0.00206 159 2S -0.00018 0.00018 -0.00048 -0.00031 -0.00337 46 47 48 49 50 46 4 C 1S 2.05311 47 2S -0.06234 0.32508 48 2PX 0.00007 -0.00463 0.41615 49 2PY -0.00017 -0.00358 -0.00299 0.41821 50 2PZ 0.00001 -0.00008 -0.00007 -0.00007 0.34458 51 3S -0.18412 0.27992 0.00245 -0.01007 0.00068 52 3PX 0.00043 0.01531 0.14179 -0.01156 -0.00025 53 3PY 0.00351 0.00953 -0.02106 0.13751 -0.00007 54 3PZ 0.00000 -0.00005 0.00006 0.00007 0.24508 55 4XX -0.01872 -0.00045 -0.00728 0.01313 0.00000 56 4YY -0.01868 -0.00058 0.01342 -0.00734 0.00000 57 4ZZ -0.01120 -0.01598 -0.00046 -0.00034 0.00000 58 4XY -0.00217 0.00345 0.01384 0.01414 -0.00002 59 4XZ 0.00000 -0.00001 0.00000 -0.00002 -0.00555 60 4YZ 0.00000 -0.00001 -0.00002 0.00000 -0.00501 61 5 C 1S 0.01720 -0.03456 0.07648 -0.02111 -0.00001 62 2S -0.03477 0.06067 -0.15564 0.04569 0.00003 63 2PX -0.07799 0.16015 -0.29689 0.08948 0.00024 64 2PY 0.02070 -0.03692 0.08273 -0.00466 -0.00007 65 2PZ 0.00004 -0.00011 0.00019 0.00005 0.21631 66 3S 0.00788 0.01977 -0.14442 0.00943 -0.00013 67 3PX -0.00791 0.03146 -0.04961 0.02574 -0.00061 68 3PY -0.00852 -0.00243 -0.00065 0.04246 -0.00015 69 3PZ 0.00003 -0.00007 0.00000 -0.00004 0.13303 70 4XX -0.00611 0.01054 -0.00220 0.00644 0.00001 71 4YY 0.00269 -0.00639 0.00845 -0.00939 0.00001 72 4ZZ 0.00184 -0.00420 0.00609 -0.00114 -0.00002 73 4XY 0.00318 -0.00680 0.00926 0.00851 0.00001 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.01390 75 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00439 76 6 C 1S -0.00367 0.00977 -0.01511 -0.00085 0.00002 77 2S 0.00994 -0.02323 0.03905 0.00023 0.00002 78 2PX 0.01386 -0.03507 0.04475 -0.00061 0.00006 79 2PY 0.00692 -0.01890 0.02284 0.00407 -0.00004 80 2PZ -0.00001 0.00007 -0.00008 -0.00001 -0.02158 81 3S -0.00781 -0.00676 0.04556 0.05035 -0.00063 82 3PX -0.00775 0.00167 0.00242 0.02400 -0.00015 83 3PY 0.01096 -0.02032 0.06549 0.00383 -0.00021 84 3PZ -0.00001 0.00005 -0.00006 0.00002 -0.03133 85 4XX -0.00224 0.00488 -0.01207 0.00167 0.00002 86 4YY 0.00124 -0.00231 0.00548 -0.00063 -0.00001 87 4ZZ 0.00015 0.00004 0.00028 0.00002 0.00000 88 4XY -0.00019 0.00017 -0.00192 -0.00019 0.00000 89 4XZ 0.00000 0.00000 0.00001 0.00000 0.00551 90 4YZ 0.00000 0.00000 0.00001 0.00000 0.00986 91 7 H 1S -0.00793 0.01726 0.00653 -0.03312 0.00001 92 2S -0.01571 0.03132 0.01515 -0.07630 0.00005 93 8 H 1S -0.05984 0.11233 0.18762 0.18865 -0.00016 94 2S -0.01403 0.02487 0.17366 0.17414 0.00003 95 9 H 1S -0.00802 0.01806 -0.03318 0.00619 0.00001 96 2S -0.01635 0.03334 -0.07675 0.01572 0.00008 97 10 C 1S -0.00004 0.00055 0.00021 0.00014 -0.00002 98 2S 0.00040 -0.00172 0.00044 0.00077 0.00000 99 2PX -0.00080 0.00144 -0.00533 -0.00151 0.00003 100 2PY -0.00132 0.00274 -0.00232 -0.00725 0.00003 101 2PZ 0.00003 -0.00008 0.00006 0.00006 0.01846 102 3S 0.00439 -0.00760 -0.00261 -0.00529 0.00045 103 3PX 0.00040 -0.00046 0.00065 -0.00916 0.00008 104 3PY -0.00069 0.00215 -0.01002 -0.00206 0.00008 105 3PZ 0.00004 -0.00011 0.00010 0.00006 -0.00451 106 4XX 0.00000 0.00008 0.00001 -0.00036 0.00005 107 4YY 0.00004 -0.00002 -0.00024 0.00013 0.00005 108 4ZZ 0.00016 -0.00034 0.00032 0.00037 -0.00012 109 4XY 0.00000 0.00003 -0.00011 -0.00016 -0.00004 110 4XZ 0.00000 0.00001 -0.00001 -0.00001 -0.00600 111 4YZ 0.00000 0.00001 -0.00001 0.00000 -0.00357 112 11 H 1S 0.00029 -0.00092 -0.00004 0.00180 0.00054 113 2S -0.00059 0.00150 -0.00318 0.00082 0.00088 114 12 H 1S 0.00034 -0.00093 0.00166 0.00055 0.02324 115 2S -0.00010 0.00040 0.00033 -0.00117 0.03993 116 13 H 1S 0.00033 -0.00088 0.00160 0.00058 -0.02384 117 2S -0.00010 0.00042 0.00029 -0.00113 -0.04110 118 14 C 1S -0.00413 0.00847 0.01161 -0.01015 -0.00001 119 2S 0.00883 -0.01830 -0.02541 0.02086 0.00001 120 2PX -0.01178 0.02247 0.02572 -0.04479 0.00000 121 2PY 0.01166 -0.02615 -0.02419 0.02088 0.00006 122 2PZ -0.00003 0.00007 0.00014 0.00003 -0.03116 123 3S 0.01711 -0.02769 -0.08409 0.06668 0.00004 124 3PX -0.00898 0.01384 0.03407 -0.04769 0.00020 125 3PY 0.00456 -0.01075 -0.00361 0.00816 0.00060 126 3PZ -0.00006 0.00012 0.00033 0.00000 -0.02593 127 4XX 0.00065 -0.00118 -0.00085 0.00138 0.00001 128 4YY -0.00149 0.00342 0.00418 -0.00458 0.00007 129 4ZZ 0.00034 -0.00081 -0.00151 0.00018 -0.00009 130 4XY 0.00148 -0.00311 -0.00338 0.00698 0.00001 131 4XZ -0.00001 0.00002 0.00001 -0.00001 -0.00931 132 4YZ -0.00002 0.00004 0.00003 -0.00002 0.00096 133 15 H 1S -0.00880 0.01945 0.01820 -0.02453 0.00045 134 2S -0.01352 0.02898 0.04244 -0.04768 0.00096 135 16 H 1S 0.00364 -0.00867 -0.01045 0.00590 0.03099 136 2S 0.00268 -0.00619 -0.00309 0.01109 0.03224 137 17 H 1S 0.00347 -0.00826 -0.01008 0.00552 -0.03148 138 2S 0.00253 -0.00580 -0.00287 0.01037 -0.03331 139 18 C 1S -0.00426 0.00867 -0.00971 0.01220 -0.00002 140 2S 0.00879 -0.01861 0.02031 -0.02634 0.00001 141 2PX 0.01287 -0.02909 0.01715 -0.03151 0.00009 142 2PY -0.01138 0.02231 -0.04649 0.02319 0.00001 143 2PZ -0.00004 0.00010 0.00005 0.00020 -0.02741 144 3S 0.01900 -0.03034 0.06029 -0.08699 0.00010 145 3PX 0.00835 -0.01805 0.00660 -0.02358 0.00085 146 3PY -0.00774 0.01220 -0.04991 0.02685 0.00027 147 3PZ -0.00008 0.00016 0.00003 0.00046 0.00226 148 4XX -0.00075 0.00159 -0.00331 0.00234 0.00011 149 4YY 0.00068 -0.00141 0.00144 -0.00110 0.00002 150 4ZZ -0.00066 0.00139 -0.00140 0.00059 -0.00013 151 4XY 0.00176 -0.00376 0.00703 -0.00418 0.00002 152 4XZ -0.00002 0.00005 -0.00003 0.00005 0.00592 153 4YZ -0.00001 0.00002 -0.00001 0.00002 -0.00770 154 19 H 1S 0.00773 -0.01806 0.01487 -0.01954 0.00053 155 2S 0.00501 -0.01280 0.02983 -0.00452 0.00022 156 20 H 1S -0.00488 0.01082 -0.01384 0.00957 0.03244 157 2S -0.00759 0.01627 -0.02603 0.02282 0.05681 158 21 H 1S -0.00465 0.01032 -0.01327 0.00902 -0.03304 159 2S -0.00729 0.01563 -0.02498 0.02181 -0.05722 51 52 53 54 55 51 3S 0.28614 52 3PX 0.00801 0.06356 53 3PY -0.00973 -0.01372 0.06517 54 3PZ 0.00057 -0.00016 -0.00004 0.17612 55 4XX -0.00040 -0.00151 0.00315 0.00000 0.00108 56 4YY 0.00028 0.00310 -0.00180 0.00000 -0.00050 57 4ZZ -0.01238 -0.00082 -0.00055 0.00000 0.00010 58 4XY 0.00633 0.00311 0.00175 0.00000 0.00020 59 4XZ -0.00001 -0.00001 0.00001 -0.00370 0.00000 60 4YZ -0.00002 0.00001 -0.00001 -0.00335 0.00000 61 5 C 1S 0.00603 0.00862 -0.00741 0.00003 -0.00602 62 2S 0.01857 -0.03421 0.01154 -0.00004 0.01062 63 2PX 0.13244 -0.10258 0.07639 0.00010 0.00330 64 2PY -0.07552 0.02137 0.05748 -0.00012 -0.00802 65 2PZ 0.00020 0.00021 -0.00027 0.14718 -0.00001 66 3S -0.01811 -0.02170 -0.00140 -0.00016 0.00889 67 3PX 0.01863 -0.00765 0.01600 -0.00049 0.00121 68 3PY -0.00387 -0.00120 0.01827 -0.00011 0.00090 69 3PZ 0.00011 0.00009 -0.00017 0.09128 -0.00001 70 4XX 0.01159 -0.00084 0.00195 0.00001 0.00014 71 4YY -0.00738 0.00255 -0.00267 0.00001 -0.00044 72 4ZZ -0.00229 0.00140 -0.00021 -0.00001 -0.00042 73 4XY -0.00570 0.00221 0.00071 0.00001 0.00041 74 4XZ 0.00004 -0.00002 0.00000 0.01036 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00270 0.00000 76 6 C 1S -0.00540 -0.00039 0.01405 0.00000 -0.00143 77 2S -0.01166 0.01175 -0.01988 0.00004 0.00303 78 2PX -0.05874 0.03954 -0.04475 0.00007 0.00737 79 2PY 0.01269 0.00661 -0.04082 0.00001 0.00506 80 2PZ -0.00042 0.00030 -0.00014 -0.03200 -0.00002 81 3S 0.01114 0.01517 -0.00722 -0.00044 0.00436 82 3PX -0.00545 0.00994 -0.00787 -0.00010 0.00327 83 3PY -0.01094 0.02316 -0.01711 -0.00013 0.00082 84 3PZ -0.00030 0.00021 -0.00010 -0.03316 -0.00001 85 4XX 0.00618 -0.00495 0.00109 0.00001 0.00018 86 4YY -0.00425 0.00269 0.00045 -0.00001 -0.00010 87 4ZZ -0.00014 0.00011 0.00066 0.00000 -0.00017 88 4XY 0.00089 0.00010 -0.00266 0.00000 0.00045 89 4XZ 0.00000 0.00001 0.00000 0.00350 0.00000 90 4YZ 0.00003 0.00000 -0.00001 0.00755 0.00000 91 7 H 1S 0.04912 0.01499 -0.03003 0.00000 -0.00008 92 2S 0.05602 0.02107 -0.04061 0.00002 -0.00161 93 8 H 1S 0.10490 0.06111 0.05068 0.00000 0.00305 94 2S 0.03428 0.04598 0.03632 0.00014 0.00300 95 9 H 1S 0.03992 -0.02663 0.01613 0.00001 -0.00200 96 2S 0.04704 -0.03813 0.02365 0.00005 -0.00142 97 10 C 1S -0.00777 0.00281 0.00561 -0.00003 -0.00014 98 2S 0.00968 -0.00295 -0.00628 0.00002 0.00035 99 2PX 0.01703 0.00456 -0.01087 0.00003 -0.00009 100 2PY 0.01721 -0.00763 -0.00393 0.00003 0.00067 101 2PZ 0.00028 0.00003 0.00004 0.02083 0.00001 102 3S 0.01783 -0.01160 -0.02016 0.00038 0.00081 103 3PX 0.01252 0.00141 -0.01315 0.00007 -0.00006 104 3PY 0.01425 -0.00945 -0.00358 0.00006 0.00050 105 3PZ 0.00004 0.00000 -0.00001 0.00031 0.00001 106 4XX -0.00009 0.00052 -0.00029 0.00005 0.00006 107 4YY -0.00003 0.00006 0.00033 0.00005 -0.00012 108 4ZZ -0.00087 -0.00036 0.00038 -0.00011 0.00004 109 4XY 0.00027 -0.00001 0.00005 -0.00004 0.00003 110 4XZ -0.00003 0.00002 -0.00001 -0.00533 0.00000 111 4YZ -0.00001 -0.00001 0.00001 -0.00294 0.00000 112 11 H 1S -0.00061 0.00397 -0.00282 0.00052 -0.00057 113 2S -0.00066 0.00272 0.00148 0.00077 -0.00088 114 12 H 1S -0.00200 -0.00289 0.00140 0.02209 0.00030 115 2S -0.00303 -0.00100 0.00207 0.03473 0.00023 116 13 H 1S -0.00242 -0.00272 0.00127 -0.02266 0.00028 117 2S -0.00354 -0.00089 0.00198 -0.03573 0.00020 118 14 C 1S 0.00995 0.00809 -0.00374 0.00001 -0.00137 119 2S -0.02724 -0.00924 0.00542 -0.00001 0.00250 120 2PX 0.08377 -0.01778 -0.04417 0.00004 -0.00522 121 2PY -0.05706 0.00987 -0.00153 -0.00003 0.00326 122 2PZ 0.00015 -0.00013 0.00015 -0.02372 0.00000 123 3S -0.05284 -0.01877 0.02681 -0.00001 0.00603 124 3PX 0.04654 -0.00510 -0.03045 0.00017 -0.00409 125 3PY -0.02307 0.00976 -0.00487 0.00042 0.00169 126 3PZ 0.00019 0.00001 0.00004 -0.01921 -0.00001 127 4XX -0.00389 -0.00001 0.00153 0.00001 0.00014 128 4YY 0.00565 0.00079 -0.00153 0.00006 -0.00033 129 4ZZ 0.00060 -0.00098 -0.00125 -0.00007 -0.00002 130 4XY -0.00133 -0.00262 0.00144 0.00001 0.00017 131 4XZ 0.00000 0.00001 0.00001 -0.00654 0.00000 132 4YZ 0.00006 -0.00001 0.00002 0.00067 0.00000 133 15 H 1S 0.03989 -0.00488 -0.00564 0.00037 -0.00208 134 2S 0.04936 0.00830 -0.01568 0.00075 -0.00315 135 16 H 1S 0.00005 -0.00882 -0.00960 0.02255 0.00029 136 2S 0.00394 -0.00710 -0.00602 0.02292 -0.00004 137 17 H 1S 0.00055 -0.00887 -0.00939 -0.02293 0.00025 138 2S 0.00432 -0.00701 -0.00600 -0.02371 -0.00008 139 18 C 1S 0.00858 0.00167 0.00292 0.00002 0.00085 140 2S -0.02370 -0.00074 -0.00334 -0.00002 -0.00154 141 2PX -0.06382 -0.01653 0.02384 -0.00003 -0.00106 142 2PY 0.06625 -0.03341 -0.02233 0.00006 0.00256 143 2PZ 0.00015 0.00026 -0.00024 -0.02372 0.00002 144 3S -0.04481 0.01300 -0.01070 0.00002 -0.00582 145 3PX -0.03527 -0.01009 0.01195 0.00059 -0.00127 146 3PY 0.03413 -0.02423 -0.00906 0.00022 0.00302 147 3PZ 0.00029 0.00009 -0.00004 0.00083 0.00002 148 4XX 0.00220 -0.00216 0.00098 0.00008 0.00008 149 4YY -0.00378 0.00084 0.00041 0.00001 0.00013 150 4ZZ 0.00365 0.00025 -0.00164 -0.00009 0.00001 151 4XY -0.00249 0.00104 -0.00246 0.00002 -0.00011 152 4XZ 0.00010 0.00003 -0.00002 0.00441 0.00000 153 4YZ 0.00002 0.00001 0.00000 -0.00538 0.00000 154 19 H 1S -0.01888 -0.01646 -0.00159 0.00038 -0.00016 155 2S -0.00917 -0.00626 -0.00403 0.00015 0.00058 156 20 H 1S 0.02680 -0.00183 -0.00996 0.02511 0.00031 157 2S 0.02965 -0.00536 -0.00243 0.04270 0.00084 158 21 H 1S 0.02590 -0.00182 -0.01004 -0.02550 0.00031 159 2S 0.02853 -0.00511 -0.00272 -0.04294 0.00083 56 57 58 59 60 56 4YY 0.00111 57 4ZZ 0.00010 0.00092 58 4XY 0.00022 -0.00023 0.00173 59 4XZ 0.00000 0.00000 0.00000 0.00046 60 4YZ 0.00000 0.00000 0.00000 -0.00023 0.00046 61 5 C 1S 0.00244 0.00191 0.00288 0.00000 0.00000 62 2S -0.00609 -0.00435 -0.00568 -0.00001 0.00000 63 2PX -0.00982 -0.00599 -0.00770 -0.00001 0.00001 64 2PY 0.00818 0.00241 -0.00951 0.00001 0.00001 65 2PZ 0.00002 0.00001 0.00000 -0.01178 0.00378 66 3S -0.00657 -0.00186 -0.00802 0.00000 0.00001 67 3PX -0.00284 -0.00109 -0.00192 -0.00002 0.00003 68 3PY -0.00023 0.00024 -0.00002 0.00000 0.00000 69 3PZ 0.00001 0.00001 -0.00001 -0.00758 0.00283 70 4XX -0.00020 -0.00043 0.00047 0.00000 0.00000 71 4YY 0.00052 0.00026 -0.00026 0.00000 0.00000 72 4ZZ 0.00022 0.00028 0.00020 0.00000 0.00000 73 4XY 0.00001 0.00020 0.00082 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00004 -0.00035 75 4YZ 0.00000 0.00000 0.00000 0.00033 -0.00006 76 6 C 1S 0.00051 0.00013 -0.00168 0.00000 0.00000 77 2S -0.00062 0.00008 0.00354 0.00000 0.00000 78 2PX -0.00197 -0.00030 0.00601 -0.00001 0.00000 79 2PY -0.00110 -0.00009 0.00515 0.00000 -0.00001 80 2PZ 0.00001 0.00001 0.00000 -0.00953 0.00592 81 3S -0.00256 -0.00033 0.00571 0.00002 -0.00001 82 3PX -0.00200 -0.00054 0.00292 0.00000 0.00000 83 3PY 0.00163 0.00042 0.00396 -0.00002 0.00002 84 3PZ 0.00001 0.00000 0.00001 -0.00662 0.00482 85 4XX -0.00043 -0.00019 -0.00020 0.00000 0.00000 86 4YY 0.00026 0.00008 -0.00012 0.00000 0.00000 87 4ZZ 0.00008 0.00004 -0.00010 0.00000 0.00000 88 4XY -0.00017 -0.00008 0.00015 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00030 0.00003 90 4YZ 0.00000 0.00000 0.00000 -0.00028 0.00014 91 7 H 1S -0.00192 -0.00022 -0.00194 0.00000 0.00000 92 2S -0.00138 -0.00068 -0.00306 0.00000 0.00000 93 8 H 1S 0.00315 -0.00602 0.01585 -0.00001 -0.00001 94 2S 0.00334 -0.00226 0.01608 -0.00001 -0.00001 95 9 H 1S -0.00027 -0.00016 -0.00177 0.00000 0.00000 96 2S -0.00193 -0.00063 -0.00284 0.00000 0.00000 97 10 C 1S -0.00021 0.00001 -0.00046 0.00000 0.00000 98 2S 0.00042 -0.00003 0.00084 0.00000 0.00000 99 2PX 0.00089 0.00006 0.00100 -0.00001 0.00000 100 2PY -0.00001 0.00007 0.00083 0.00000 -0.00001 101 2PZ 0.00001 0.00000 0.00000 0.00041 0.00019 102 3S 0.00122 -0.00013 0.00341 -0.00001 -0.00001 103 3PX 0.00081 -0.00003 0.00128 -0.00004 0.00003 104 3PY -0.00013 -0.00004 0.00075 0.00003 -0.00004 105 3PZ 0.00001 0.00000 0.00002 0.00094 -0.00030 106 4XX -0.00009 0.00001 -0.00004 0.00000 0.00000 107 4YY 0.00010 0.00001 -0.00004 0.00000 0.00000 108 4ZZ -0.00003 0.00000 0.00001 0.00000 0.00000 109 4XY 0.00000 0.00001 0.00002 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00006 111 4YZ 0.00000 0.00000 0.00000 -0.00004 0.00003 112 11 H 1S 0.00055 -0.00006 -0.00008 0.00000 0.00000 113 2S 0.00037 -0.00003 -0.00086 0.00003 -0.00003 114 12 H 1S -0.00032 -0.00003 -0.00004 0.00015 0.00017 115 2S -0.00055 -0.00002 -0.00046 -0.00044 0.00056 116 13 H 1S -0.00030 -0.00003 -0.00003 -0.00016 -0.00018 117 2S -0.00053 -0.00001 -0.00044 0.00042 -0.00053 118 14 C 1S 0.00106 -0.00035 0.00172 0.00000 0.00000 119 2S -0.00171 0.00068 -0.00324 0.00000 0.00000 120 2PX 0.00308 -0.00093 0.00855 -0.00001 0.00000 121 2PY -0.00067 0.00043 -0.00435 -0.00001 0.00000 122 2PZ 0.00001 0.00000 0.00001 0.00158 -0.00035 123 3S -0.00611 0.00131 -0.00552 0.00001 0.00000 124 3PX 0.00353 -0.00071 0.00441 -0.00001 0.00000 125 3PY -0.00051 0.00016 -0.00168 -0.00002 0.00001 126 3PZ 0.00002 0.00000 0.00002 0.00151 -0.00061 127 4XX 0.00013 -0.00001 -0.00028 0.00000 0.00000 128 4YY 0.00010 -0.00009 0.00027 0.00000 0.00000 129 4ZZ -0.00001 0.00003 0.00016 0.00000 0.00000 130 4XY -0.00009 0.00011 0.00035 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00044 132 4YZ 0.00000 0.00000 0.00000 0.00004 -0.00005 133 15 H 1S 0.00025 -0.00037 0.00190 0.00000 -0.00001 134 2S 0.00127 -0.00080 0.00213 -0.00001 -0.00002 135 16 H 1S 0.00012 0.00014 0.00068 -0.00043 -0.00077 136 2S 0.00054 0.00004 0.00177 0.00052 -0.00187 137 17 H 1S 0.00013 0.00014 0.00070 0.00043 0.00078 138 2S 0.00054 0.00004 0.00175 -0.00052 0.00190 139 18 C 1S -0.00137 -0.00039 0.00183 0.00000 0.00000 140 2S 0.00246 0.00065 -0.00342 0.00000 0.00000 141 2PX 0.00310 0.00017 -0.00483 0.00000 -0.00001 142 2PY -0.00514 -0.00095 0.00858 0.00000 -0.00001 143 2PZ -0.00001 0.00001 0.00002 -0.00027 0.00094 144 3S 0.00593 0.00133 -0.00614 0.00000 0.00001 145 3PX 0.00198 0.00033 -0.00293 0.00001 -0.00002 146 3PY -0.00399 -0.00060 0.00407 0.00000 -0.00001 147 3PZ -0.00001 0.00000 0.00003 -0.00024 0.00042 148 4XX -0.00017 -0.00007 0.00014 0.00000 0.00000 149 4YY 0.00015 -0.00001 -0.00029 0.00000 0.00000 150 4ZZ -0.00019 0.00000 0.00028 0.00000 0.00000 151 4XY 0.00021 0.00011 0.00031 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 -0.00016 -0.00002 153 4YZ 0.00000 0.00000 0.00000 0.00042 -0.00015 154 19 H 1S 0.00099 0.00008 0.00039 -0.00001 -0.00001 155 2S 0.00063 -0.00014 0.00258 -0.00003 0.00001 156 20 H 1S -0.00126 -0.00010 0.00153 -0.00077 -0.00017 157 2S -0.00193 -0.00033 0.00179 -0.00160 0.00007 158 21 H 1S -0.00122 -0.00009 0.00151 0.00079 0.00017 159 2S -0.00188 -0.00031 0.00178 0.00164 -0.00010 61 62 63 64 65 61 5 C 1S 2.05236 62 2S -0.06462 0.33554 63 2PX -0.00118 0.00218 0.42909 64 2PY 0.00374 -0.00540 0.00420 0.41562 65 2PZ 0.00001 -0.00002 -0.00003 0.00000 0.32841 66 3S -0.16673 0.25733 0.00198 -0.01815 -0.00014 67 3PX 0.00075 -0.00792 0.08421 -0.00231 0.00024 68 3PY 0.00052 0.01175 0.01163 0.03960 -0.00009 69 3PZ 0.00001 0.00000 0.00008 0.00001 0.20684 70 4XX -0.01645 -0.00393 0.00934 -0.00715 0.00000 71 4YY -0.01701 -0.00342 -0.01000 0.00835 0.00001 72 4ZZ -0.01126 -0.01557 0.00008 0.00060 0.00000 73 4XY 0.00022 -0.00016 -0.01280 -0.01021 0.00001 74 4XZ 0.00000 -0.00001 0.00001 0.00000 0.00245 75 4YZ 0.00000 0.00001 0.00000 0.00003 -0.00784 76 6 C 1S 0.01701 -0.03434 0.05692 0.05695 -0.00003 77 2S -0.03406 0.06000 -0.11994 -0.11153 0.00013 78 2PX -0.05536 0.11103 -0.15002 -0.16622 0.00018 79 2PY -0.05616 0.11644 -0.17301 -0.15322 0.00005 80 2PZ 0.00004 -0.00008 0.00016 0.00000 0.21192 81 3S 0.00592 0.01519 -0.07544 -0.14324 -0.00059 82 3PX -0.00378 0.02195 -0.01801 -0.07345 0.00003 83 3PY -0.00883 0.02109 -0.11305 -0.04088 0.00049 84 3PZ 0.00002 -0.00005 0.00008 -0.00011 0.14289 85 4XX -0.00174 0.00216 0.01065 -0.00680 0.00001 86 4YY -0.00192 0.00241 -0.00515 0.00990 -0.00001 87 4ZZ 0.00191 -0.00430 0.00396 0.00510 0.00000 88 4XY -0.00565 0.01106 -0.00702 -0.00840 0.00000 89 4XZ 0.00000 -0.00001 0.00000 0.00000 0.00832 90 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00895 91 7 H 1S -0.00128 0.00286 0.00135 -0.00580 0.00000 92 2S 0.00250 -0.00466 -0.00086 0.00088 0.00006 93 8 H 1S 0.01228 -0.02710 -0.04824 -0.00737 0.00003 94 2S 0.01715 -0.03342 -0.10064 -0.03560 0.00014 95 9 H 1S 0.01225 -0.02680 0.04531 0.01828 -0.00002 96 2S 0.01718 -0.03378 0.10697 0.01743 -0.00004 97 10 C 1S 0.00204 -0.00533 0.00688 0.00797 -0.00002 98 2S -0.00467 0.01054 -0.01472 -0.01497 0.00001 99 2PX -0.00464 0.01076 -0.01358 -0.01877 0.00017 100 2PY -0.00877 0.01954 -0.02410 -0.02703 -0.00008 101 2PZ -0.00004 0.00006 -0.00015 -0.00010 -0.00695 102 3S -0.01331 0.02801 -0.04877 -0.06527 0.00027 103 3PX -0.00550 0.01118 -0.02409 -0.02631 0.00082 104 3PY -0.00534 0.01238 -0.00836 -0.02540 -0.00067 105 3PZ -0.00007 0.00013 -0.00033 -0.00028 -0.02322 106 4XX -0.00036 0.00065 -0.00097 -0.00106 0.00000 107 4YY 0.00076 -0.00169 0.00238 0.00262 0.00000 108 4ZZ -0.00010 0.00012 -0.00032 -0.00018 0.00000 109 4XY -0.00023 0.00057 -0.00065 -0.00080 0.00000 110 4XZ 0.00001 -0.00002 0.00002 0.00003 -0.00128 111 4YZ -0.00001 0.00001 -0.00001 -0.00002 0.00004 112 11 H 1S 0.00358 -0.00778 0.00941 0.01078 0.00000 113 2S 0.00636 -0.01360 0.02344 0.02540 -0.00046 114 12 H 1S -0.00083 0.00171 -0.00244 -0.00220 0.00112 115 2S 0.00009 -0.00039 0.00141 0.00073 0.01868 116 13 H 1S -0.00071 0.00149 -0.00217 -0.00188 -0.00114 117 2S 0.00017 -0.00057 0.00159 0.00102 -0.01839 118 14 C 1S 0.00204 -0.00537 -0.00987 0.00339 0.00001 119 2S -0.00466 0.01050 0.02006 -0.00565 -0.00001 120 2PX 0.00843 -0.01902 -0.03517 0.01383 0.00008 121 2PY -0.00528 0.01142 0.01900 -0.00524 0.00008 122 2PZ 0.00002 -0.00003 -0.00011 0.00002 -0.00727 123 3S -0.01353 0.02797 0.07453 -0.03319 -0.00023 124 3PX 0.00757 -0.01588 -0.03931 0.01844 0.00024 125 3PY -0.00170 0.00482 0.00000 -0.01081 0.00053 126 3PZ 0.00004 -0.00007 -0.00024 0.00005 -0.02335 127 4XX -0.00026 0.00050 0.00090 -0.00034 0.00000 128 4YY 0.00066 -0.00156 -0.00289 0.00089 0.00000 129 4ZZ -0.00010 0.00011 0.00036 -0.00004 0.00000 130 4XY -0.00047 0.00095 0.00190 -0.00044 0.00000 131 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00110 132 4YZ 0.00000 -0.00001 -0.00002 0.00001 0.00069 133 15 H 1S 0.00363 -0.00779 -0.01350 0.00463 0.00000 134 2S 0.00648 -0.01375 -0.03278 0.01006 0.00026 135 16 H 1S -0.00082 0.00170 0.00315 -0.00068 -0.00105 136 2S 0.00005 -0.00034 -0.00152 0.00006 -0.01877 137 17 H 1S -0.00075 0.00157 0.00294 -0.00059 0.00107 138 2S 0.00011 -0.00045 -0.00167 0.00013 0.01862 139 18 C 1S 0.01263 -0.02387 0.01730 -0.06477 -0.00005 140 2S -0.02327 0.04094 -0.03342 0.12450 0.00007 141 2PX -0.01872 0.04021 -0.01321 0.08498 0.00005 142 2PY 0.06849 -0.14137 0.08297 -0.29768 -0.00019 143 2PZ 0.00006 -0.00021 0.00010 -0.00034 0.03085 144 3S -0.00579 0.01480 -0.05519 0.21365 0.00031 145 3PX -0.00398 0.01320 -0.00094 0.05765 0.00005 146 3PY 0.01823 -0.04300 0.05009 -0.16955 -0.00006 147 3PZ -0.00002 -0.00009 0.00011 -0.00044 0.02093 148 4XX 0.00166 -0.00402 0.00650 -0.00590 0.00001 149 4YY -0.00629 0.01097 -0.00710 0.00671 0.00002 150 4ZZ 0.00254 -0.00550 0.00259 -0.00759 -0.00004 151 4XY 0.00268 -0.00505 -0.00835 -0.00788 0.00000 152 4XZ 0.00000 0.00000 0.00002 0.00000 0.00340 153 4YZ -0.00001 0.00001 0.00000 0.00002 -0.01091 154 19 H 1S 0.00837 -0.01926 -0.00967 -0.03406 0.00014 155 2S 0.01030 -0.02285 -0.02885 -0.07095 0.00057 156 20 H 1S 0.00763 -0.01954 0.01674 -0.02686 0.00929 157 2S 0.01147 -0.02325 0.03573 -0.04460 0.03656 158 21 H 1S 0.00759 -0.01955 0.01623 -0.02697 -0.00952 159 2S 0.01150 -0.02327 0.03442 -0.04464 -0.03743 66 67 68 69 70 66 3S 0.24284 67 3PX -0.00451 0.02988 68 3PY 0.00119 0.00483 0.01341 69 3PZ -0.00011 0.00020 -0.00007 0.13273 70 4XX -0.00401 0.00234 0.00076 0.00000 0.00118 71 4YY -0.00200 -0.00229 -0.00122 0.00001 -0.00070 72 4ZZ -0.01039 0.00041 -0.00038 -0.00001 0.00027 73 4XY -0.00103 -0.00288 -0.00063 0.00000 -0.00008 74 4XZ -0.00001 -0.00004 -0.00001 0.00158 0.00000 75 4YZ 0.00003 -0.00002 0.00000 -0.00561 0.00000 76 6 C 1S 0.00844 0.00696 -0.00433 0.00000 -0.00168 77 2S 0.01870 -0.01819 -0.01600 0.00005 0.00149 78 2PX 0.12300 -0.02533 -0.03593 0.00014 -0.01079 79 2PY 0.08199 -0.04315 0.01308 -0.00006 0.00450 80 2PZ -0.00021 0.00099 0.00004 0.13690 0.00002 81 3S -0.02477 -0.00107 -0.00910 -0.00044 0.00386 82 3PX 0.01927 0.00489 -0.00649 0.00003 -0.00172 83 3PY 0.00825 -0.01977 0.00596 0.00032 0.00111 84 3PZ -0.00013 0.00070 0.00002 0.09333 0.00001 85 4XX -0.00117 0.00230 0.00156 0.00000 0.00092 86 4YY 0.00352 -0.00111 -0.00008 0.00000 -0.00061 87 4ZZ -0.00182 0.00051 0.00065 0.00000 -0.00012 88 4XY 0.01171 -0.00296 -0.00103 0.00000 -0.00026 89 4XZ -0.00001 0.00001 0.00000 0.00520 0.00000 90 4YZ -0.00001 -0.00001 -0.00001 0.00586 0.00000 91 7 H 1S 0.01689 -0.00213 0.00211 0.00003 -0.00073 92 2S 0.01286 -0.00112 -0.00884 0.00007 -0.00181 93 8 H 1S -0.05797 -0.00512 0.01490 -0.00007 0.00603 94 2S -0.05903 -0.02135 0.00968 0.00001 0.00301 95 9 H 1S -0.05968 0.01002 0.01918 -0.00005 0.00888 96 2S -0.06034 0.02595 0.02255 -0.00004 0.00906 97 10 C 1S -0.00242 0.00494 -0.00481 0.00001 0.00005 98 2S 0.01432 -0.01266 0.00174 -0.00001 -0.00013 99 2PX 0.03197 -0.00850 -0.00422 0.00015 0.00062 100 2PY 0.06170 -0.03920 -0.01014 -0.00010 0.00033 101 2PZ 0.00056 -0.00053 -0.00026 -0.00968 -0.00001 102 3S 0.03587 -0.03295 -0.00505 0.00014 0.00002 103 3PX 0.02170 -0.01139 -0.00414 0.00057 0.00038 104 3PY 0.03290 -0.02196 -0.00576 -0.00049 0.00053 105 3PZ 0.00041 -0.00037 -0.00016 -0.01795 -0.00001 106 4XX 0.00060 0.00016 0.00055 -0.00001 0.00008 107 4YY -0.00166 0.00105 -0.00044 0.00000 -0.00009 108 4ZZ -0.00063 -0.00018 0.00015 0.00001 -0.00003 109 4XY 0.00274 -0.00136 -0.00057 0.00001 -0.00001 110 4XZ -0.00006 0.00009 0.00002 -0.00072 0.00000 111 4YZ 0.00005 -0.00002 -0.00001 -0.00011 0.00000 112 11 H 1S -0.02486 0.01647 0.00421 -0.00002 -0.00028 113 2S -0.02709 0.01867 0.00279 -0.00032 -0.00040 114 12 H 1S -0.00310 -0.00335 0.00222 -0.00159 -0.00013 115 2S -0.00548 0.00100 0.00265 0.01087 0.00017 116 13 H 1S -0.00403 -0.00230 0.00253 0.00159 -0.00014 117 2S -0.00614 0.00185 0.00285 -0.01064 0.00015 118 14 C 1S -0.00220 -0.00192 -0.00650 -0.00001 0.00021 119 2S 0.01437 0.01085 0.00792 0.00001 -0.00023 120 2PX -0.05973 -0.03126 -0.00654 0.00006 0.00002 121 2PY 0.03833 0.02844 0.00878 0.00010 -0.00041 122 2PZ -0.00032 -0.00007 0.00000 -0.00835 0.00000 123 3S 0.03612 0.03460 0.01292 -0.00013 0.00075 124 3PX -0.03592 -0.02428 -0.00548 0.00016 -0.00045 125 3PY 0.01852 0.01325 0.00407 0.00037 -0.00005 126 3PZ -0.00020 -0.00012 0.00000 -0.01729 0.00000 127 4XX 0.00210 0.00070 0.00023 0.00000 -0.00002 128 4YY -0.00319 -0.00185 -0.00075 0.00000 0.00001 129 4ZZ -0.00065 -0.00001 0.00021 0.00000 0.00000 130 4XY -0.00031 -0.00040 0.00063 0.00000 0.00002 131 4XZ -0.00002 0.00003 0.00000 0.00102 0.00000 132 4YZ -0.00004 -0.00003 -0.00001 0.00028 0.00000 133 15 H 1S -0.02542 -0.01673 -0.00464 -0.00001 0.00007 134 2S -0.02726 -0.01916 -0.00734 0.00015 -0.00019 135 16 H 1S -0.00344 0.00074 0.00340 0.00029 -0.00011 136 2S -0.00580 -0.00290 0.00175 -0.01256 -0.00001 137 17 H 1S -0.00399 0.00063 0.00330 -0.00026 -0.00011 138 2S -0.00625 -0.00276 0.00162 0.01248 -0.00002 139 18 C 1S 0.00664 0.00579 -0.00385 -0.00003 0.00233 140 2S 0.00369 -0.01062 0.01700 0.00003 -0.00521 141 2PX 0.01907 -0.03528 -0.00392 0.00004 -0.00715 142 2PY -0.12147 0.01259 -0.02490 -0.00011 0.00771 143 2PZ 0.00059 0.00002 0.00004 -0.00655 -0.00003 144 3S -0.01704 -0.01490 0.01308 0.00022 -0.00854 145 3PX 0.00501 -0.01741 -0.00295 0.00003 -0.00410 146 3PY -0.03531 0.00703 -0.01124 -0.00004 0.00421 147 3PZ 0.00022 -0.00003 0.00005 0.00113 0.00001 148 4XX -0.00405 0.00072 -0.00041 0.00006 0.00024 149 4YY 0.00880 -0.00228 0.00035 0.00002 -0.00043 150 4ZZ -0.00385 0.00198 -0.00039 -0.00008 0.00040 151 4XY -0.00482 -0.00288 -0.00141 0.00001 -0.00018 152 4XZ -0.00002 0.00007 0.00002 0.00358 0.00001 153 4YZ 0.00004 0.00001 0.00001 -0.00755 0.00000 154 19 H 1S -0.03677 -0.02231 -0.00668 0.00035 -0.00277 155 2S -0.03208 -0.02187 -0.00887 0.00059 -0.00088 156 20 H 1S -0.02282 0.01349 0.00435 0.01980 0.00212 157 2S -0.01931 0.01651 0.00185 0.03535 0.00324 158 21 H 1S -0.02220 0.01278 0.00420 -0.02023 0.00197 159 2S -0.01871 0.01578 0.00169 -0.03616 0.00309 71 72 73 74 75 71 4YY 0.00138 72 4ZZ 0.00020 0.00086 73 4XY 0.00006 -0.00001 0.00140 74 4XZ 0.00000 0.00000 0.00000 0.00081 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 76 6 C 1S -0.00191 0.00191 -0.00593 0.00001 0.00001 77 2S 0.00302 -0.00436 0.01170 -0.00001 -0.00001 78 2PX 0.00705 -0.00487 0.00730 0.00000 -0.00002 79 2PY -0.00964 -0.00439 0.00789 -0.00002 -0.00001 80 2PZ -0.00001 0.00000 -0.00002 -0.00943 -0.01054 81 3S 0.00092 -0.00235 0.01256 -0.00003 0.00000 82 3PX 0.00063 -0.00105 0.00190 -0.00001 -0.00001 83 3PY -0.00247 -0.00074 0.00393 -0.00003 -0.00004 84 3PZ -0.00001 0.00000 -0.00001 -0.00725 -0.00720 85 4XX -0.00090 -0.00010 -0.00010 0.00000 0.00000 86 4YY 0.00060 -0.00008 -0.00019 0.00000 0.00000 87 4ZZ -0.00006 0.00028 -0.00045 0.00000 0.00000 88 4XY -0.00014 -0.00043 0.00026 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00003 -0.00029 90 4YZ 0.00000 0.00000 0.00000 0.00041 0.00000 91 7 H 1S 0.00125 0.00003 -0.00060 0.00000 0.00000 92 2S 0.00354 -0.00002 -0.00167 0.00000 0.00000 93 8 H 1S -0.00297 0.00060 0.00667 -0.00001 0.00000 94 2S -0.00120 0.00113 0.00933 0.00000 -0.00001 95 9 H 1S -0.00576 0.00060 0.00076 0.00000 0.00000 96 2S -0.00736 0.00126 -0.00288 0.00000 0.00000 97 10 C 1S 0.00061 -0.00006 0.00000 0.00000 0.00000 98 2S -0.00112 -0.00016 0.00024 0.00000 0.00000 99 2PX -0.00172 0.00002 0.00022 0.00000 -0.00001 100 2PY -0.00233 -0.00017 0.00002 0.00000 0.00000 101 2PZ 0.00001 -0.00001 0.00002 0.00187 0.00115 102 3S -0.00255 -0.00070 0.00185 0.00002 -0.00001 103 3PX -0.00130 -0.00020 0.00064 -0.00002 -0.00003 104 3PY -0.00170 -0.00017 0.00029 0.00002 0.00002 105 3PZ 0.00000 -0.00001 0.00002 0.00062 0.00118 106 4XX -0.00017 -0.00001 -0.00002 0.00000 0.00000 107 4YY 0.00026 0.00004 -0.00003 0.00000 0.00000 108 4ZZ 0.00002 -0.00001 0.00003 -0.00001 0.00000 109 4XY -0.00005 0.00000 -0.00001 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 -0.00044 -0.00019 111 4YZ 0.00000 0.00000 0.00000 -0.00027 -0.00013 112 11 H 1S 0.00106 0.00011 -0.00001 0.00004 0.00002 113 2S 0.00179 0.00027 -0.00049 0.00008 0.00005 114 12 H 1S -0.00011 -0.00010 0.00003 0.00187 0.00091 115 2S -0.00020 -0.00004 -0.00011 0.00253 0.00067 116 13 H 1S -0.00009 -0.00009 0.00002 -0.00192 -0.00093 117 2S -0.00016 -0.00003 -0.00013 -0.00263 -0.00071 118 14 C 1S 0.00047 -0.00009 -0.00028 0.00000 0.00000 119 2S -0.00106 -0.00013 0.00037 0.00000 0.00000 120 2PX 0.00201 0.00002 -0.00154 0.00000 0.00000 121 2PY -0.00082 -0.00014 0.00064 0.00000 0.00000 122 2PZ 0.00000 0.00001 0.00000 -0.00219 0.00007 123 3S -0.00340 -0.00060 0.00040 0.00001 0.00001 124 3PX 0.00192 0.00020 -0.00093 0.00001 0.00000 125 3PY -0.00054 -0.00003 0.00058 0.00003 -0.00001 126 3PZ 0.00001 0.00001 0.00001 -0.00116 0.00067 127 4XX -0.00005 0.00001 0.00008 0.00000 0.00000 128 4YY 0.00015 0.00003 -0.00010 0.00000 0.00000 129 4ZZ -0.00001 -0.00001 -0.00004 -0.00001 0.00000 130 4XY -0.00013 -0.00002 0.00013 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00056 -0.00006 132 4YZ 0.00000 0.00000 0.00000 0.00002 -0.00001 133 15 H 1S 0.00075 0.00009 -0.00067 0.00003 0.00000 134 2S 0.00165 0.00023 -0.00083 0.00005 0.00000 135 16 H 1S -0.00014 -0.00009 -0.00002 0.00206 0.00015 136 2S -0.00003 -0.00004 0.00024 0.00248 0.00069 137 17 H 1S -0.00013 -0.00008 -0.00003 -0.00209 -0.00015 138 2S -0.00001 -0.00003 0.00022 -0.00254 -0.00069 139 18 C 1S -0.00632 0.00137 0.00280 0.00000 -0.00001 140 2S 0.01073 -0.00298 -0.00528 0.00000 0.00002 141 2PX 0.00720 -0.00211 0.00923 -0.00003 0.00000 142 2PY -0.00339 0.00543 0.00735 0.00000 -0.00003 143 2PZ -0.00005 0.00005 0.00000 -0.00403 0.01112 144 3S 0.01485 -0.00196 -0.00767 0.00000 0.00001 145 3PX 0.00423 -0.00076 0.00377 0.00004 0.00001 146 3PY -0.00290 0.00164 0.00397 0.00001 -0.00001 147 3PZ -0.00004 0.00002 0.00002 -0.00102 0.00544 148 4XX -0.00006 0.00015 0.00020 0.00001 -0.00002 149 4YY 0.00016 -0.00045 0.00030 0.00000 0.00000 150 4ZZ -0.00027 0.00024 -0.00038 -0.00001 0.00003 151 4XY 0.00039 0.00017 0.00085 0.00000 -0.00001 152 4XZ -0.00001 0.00000 -0.00002 0.00033 -0.00072 153 4YZ 0.00000 0.00000 -0.00001 -0.00015 0.00055 154 19 H 1S 0.00646 -0.00007 0.00680 0.00002 -0.00013 155 2S 0.00284 0.00046 0.00826 -0.00001 -0.00013 156 20 H 1S 0.00042 0.00045 -0.00455 0.00244 -0.00647 157 2S -0.00236 0.00094 -0.00306 0.00307 -0.00604 158 21 H 1S 0.00049 0.00050 -0.00434 -0.00246 0.00661 159 2S -0.00227 0.00098 -0.00287 -0.00306 0.00617 76 77 78 79 80 76 6 C 1S 2.05305 77 2S -0.06192 0.32377 78 2PX -0.00012 0.00675 0.41447 79 2PY 0.00015 -0.00190 0.00120 0.41987 80 2PZ 0.00000 0.00002 -0.00002 0.00002 0.34672 81 3S -0.18660 0.28385 -0.00222 -0.00049 -0.00010 82 3PX -0.00340 -0.01537 0.12418 0.00990 0.00019 83 3PY 0.00080 0.00449 0.01009 0.15905 0.00079 84 3PZ 0.00000 0.00002 0.00006 0.00007 0.24397 85 4XX -0.02033 0.00199 -0.01656 0.01195 0.00001 86 4YY -0.01716 -0.00292 0.00817 -0.00962 0.00000 87 4ZZ -0.01119 -0.01599 0.00067 -0.00016 0.00000 88 4XY 0.00106 -0.00166 0.01328 0.01133 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00720 90 4YZ 0.00000 0.00001 0.00000 -0.00001 -0.00213 91 7 H 1S -0.00797 0.01746 0.01104 -0.03153 0.00001 92 2S -0.01585 0.03183 0.02562 -0.07279 0.00002 93 8 H 1S -0.00798 0.01745 0.02547 0.02200 -0.00002 94 2S -0.01587 0.03192 0.05854 0.04951 -0.00009 95 9 H 1S -0.05967 0.11123 -0.25671 0.06912 0.00006 96 2S -0.01413 0.02445 -0.23862 0.06416 0.00002 97 10 C 1S -0.00413 0.00845 -0.00503 -0.01459 0.00002 98 2S 0.00884 -0.01832 0.01172 0.03071 -0.00001 99 2PX 0.00437 -0.00646 -0.00526 0.02953 0.00008 100 2PY 0.01604 -0.03397 0.00933 0.05182 -0.00010 101 2PZ 0.00005 -0.00009 0.00026 0.00007 -0.03190 102 3S 0.01752 -0.02841 0.04052 0.09907 -0.00020 103 3PX 0.00567 -0.00697 0.00581 0.04566 0.00080 104 3PY 0.00851 -0.01636 0.00219 0.03674 -0.00077 105 3PZ 0.00010 -0.00019 0.00051 0.00030 -0.02679 106 4XX 0.00123 -0.00237 -0.00071 0.00546 -0.00008 107 4YY -0.00206 0.00459 -0.00055 -0.00996 -0.00008 108 4ZZ 0.00034 -0.00081 0.00124 0.00090 0.00016 109 4XY 0.00034 -0.00076 0.00098 -0.00001 0.00006 110 4XZ -0.00002 0.00005 -0.00004 -0.00005 0.00778 111 4YZ 0.00002 -0.00005 0.00001 0.00005 0.00563 112 11 H 1S -0.00882 0.01948 -0.00362 -0.03019 -0.00080 113 2S -0.01359 0.02913 -0.01335 -0.06226 -0.00171 114 12 H 1S 0.00370 -0.00876 0.00623 0.01046 -0.03166 115 2S 0.00276 -0.00634 -0.00287 0.01131 -0.03279 116 13 H 1S 0.00340 -0.00810 0.00594 0.00956 0.03254 117 2S 0.00249 -0.00573 -0.00270 0.01001 0.03469 118 14 C 1S -0.00003 0.00052 -0.00021 -0.00004 0.00001 119 2S 0.00036 -0.00168 -0.00080 0.00060 0.00001 120 2PX 0.00143 -0.00267 -0.00730 0.00100 0.00002 121 2PY -0.00081 0.00182 0.00209 -0.00481 0.00002 122 2PZ -0.00001 0.00004 0.00004 -0.00002 0.01879 123 3S 0.00398 -0.00687 0.00377 -0.00128 -0.00020 124 3PX 0.00019 -0.00098 -0.00764 0.00464 0.00002 125 3PY -0.00077 0.00205 0.00672 0.00734 -0.00005 126 3PZ -0.00002 0.00005 0.00005 -0.00001 -0.00463 127 4XX -0.00001 0.00010 0.00027 -0.00021 -0.00001 128 4YY 0.00003 -0.00001 0.00003 0.00018 -0.00005 129 4ZZ 0.00015 -0.00033 -0.00046 0.00018 0.00006 130 4XY -0.00001 0.00003 -0.00010 -0.00030 -0.00001 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00711 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00007 133 15 H 1S 0.00034 -0.00101 -0.00076 0.00148 -0.00033 134 2S -0.00047 0.00133 0.00263 0.00213 -0.00054 135 16 H 1S 0.00033 -0.00087 -0.00171 -0.00035 -0.02380 136 2S -0.00011 0.00043 0.00020 -0.00127 -0.04106 137 17 H 1S 0.00032 -0.00086 -0.00170 -0.00034 0.02416 138 2S -0.00011 0.00043 0.00022 -0.00126 0.04176 139 18 C 1S -0.00414 0.00847 0.00297 0.01518 -0.00001 140 2S 0.00886 -0.01836 -0.00525 -0.03253 0.00000 141 2PX -0.00419 0.01127 -0.00797 0.00484 -0.00012 142 2PY -0.01608 0.03270 0.02517 0.05443 -0.00003 143 2PZ -0.00003 0.00006 -0.00017 0.00013 -0.03132 144 3S 0.01754 -0.02860 -0.01470 -0.10557 0.00017 145 3PX 0.00065 0.00213 -0.00710 -0.02012 -0.00084 146 3PY -0.01020 0.01772 0.02336 0.04949 -0.00022 147 3PZ -0.00008 0.00014 -0.00023 0.00038 -0.02669 148 4XX 0.00016 -0.00008 -0.00204 -0.00071 0.00010 149 4YY -0.00098 0.00229 0.00320 0.00524 0.00002 150 4ZZ 0.00034 -0.00082 0.00062 -0.00141 -0.00012 151 4XY -0.00181 0.00385 0.00347 0.00686 0.00002 152 4XZ 0.00002 -0.00005 0.00000 -0.00006 0.00382 153 4YZ 0.00001 -0.00002 -0.00002 -0.00001 -0.00855 154 19 H 1S -0.00881 0.01945 0.01194 0.02804 0.00059 155 2S -0.01358 0.02913 0.01955 0.06064 0.00128 156 20 H 1S 0.00367 -0.00869 0.00021 -0.01215 0.03098 157 2S 0.00271 -0.00622 -0.00794 -0.00828 0.03163 158 21 H 1S 0.00344 -0.00819 0.00033 -0.01142 -0.03163 159 2S 0.00251 -0.00577 -0.00737 -0.00746 -0.03304 81 82 83 84 85 81 3S 0.29957 82 3PX 0.00165 0.05176 83 3PY -0.00110 0.00662 0.07601 84 3PZ -0.00008 0.00016 0.00060 0.17329 85 4XX 0.00524 -0.00293 0.00265 0.00000 0.00178 86 4YY -0.00510 0.00088 -0.00213 0.00000 -0.00086 87 4ZZ -0.01268 0.00091 -0.00025 0.00000 -0.00008 88 4XY -0.00349 0.00257 0.00317 0.00000 -0.00035 89 4XZ -0.00001 0.00000 0.00001 0.00475 0.00000 90 4YZ -0.00003 -0.00001 0.00000 -0.00144 0.00000 91 7 H 1S 0.04763 0.00142 -0.03439 -0.00001 -0.00200 92 2S 0.05271 0.00060 -0.04790 -0.00001 -0.00388 93 8 H 1S 0.04784 0.01856 0.03100 0.00002 -0.00288 94 2S 0.05270 0.02436 0.04293 -0.00002 -0.00380 95 9 H 1S 0.11193 -0.07473 0.01998 0.00000 0.01497 96 2S 0.04160 -0.05503 0.01421 -0.00003 0.01533 97 10 C 1S 0.00994 -0.00519 -0.00728 -0.00003 0.00053 98 2S -0.02678 0.00573 0.00969 0.00004 -0.00100 99 2PX -0.04227 -0.02713 0.03034 0.00006 -0.00233 100 2PY -0.09075 -0.02442 0.01057 0.00008 -0.00251 101 2PZ -0.00051 -0.00021 -0.00051 -0.02391 -0.00002 102 3S -0.05182 0.00454 0.03465 -0.00006 -0.00125 103 3PX -0.02769 -0.01293 0.02624 0.00060 -0.00093 104 3PY -0.04271 -0.01411 0.00570 -0.00050 -0.00070 105 3PZ -0.00042 -0.00003 -0.00014 -0.01955 -0.00003 106 4XX -0.00238 0.00065 0.00251 -0.00006 0.00022 107 4YY 0.00406 -0.00135 -0.00293 -0.00006 -0.00032 108 4ZZ 0.00054 0.00144 -0.00063 0.00012 0.00010 109 4XY -0.00411 -0.00116 0.00029 0.00005 -0.00021 110 4XZ 0.00011 0.00000 0.00006 0.00541 0.00000 111 4YZ -0.00006 0.00001 -0.00001 0.00391 0.00000 112 11 H 1S 0.03966 0.00674 -0.00281 -0.00065 -0.00007 113 2S 0.04850 -0.00007 -0.01849 -0.00132 -0.00043 114 12 H 1S -0.00057 0.01211 -0.00452 -0.02275 0.00076 115 2S 0.00343 0.00884 -0.00214 -0.02307 0.00144 116 13 H 1S 0.00078 0.01222 -0.00382 0.02344 0.00074 117 2S 0.00467 0.00895 -0.00180 0.02447 0.00138 118 14 C 1S -0.00760 -0.00520 0.00309 0.00002 -0.00051 119 2S 0.00997 0.00583 -0.00327 -0.00001 0.00100 120 2PX -0.02516 -0.00614 0.00802 0.00002 -0.00137 121 2PY 0.00585 0.00621 0.00622 0.00001 0.00053 122 2PZ -0.00009 0.00008 0.00011 0.02073 -0.00001 123 3S 0.02034 0.02069 -0.00867 -0.00017 0.00361 124 3PX -0.01986 -0.01008 0.00781 0.00002 -0.00149 125 3PY 0.00609 0.00598 0.00759 -0.00004 0.00023 126 3PZ 0.00005 0.00002 0.00002 0.00019 -0.00001 127 4XX 0.00019 -0.00028 -0.00021 -0.00001 0.00000 128 4YY -0.00028 -0.00025 -0.00007 -0.00005 -0.00010 129 4ZZ -0.00092 0.00011 0.00049 0.00006 0.00003 130 4XY -0.00009 0.00003 -0.00029 -0.00001 0.00002 131 4XZ 0.00000 0.00001 0.00003 0.00609 0.00000 132 4YZ -0.00001 -0.00001 -0.00001 0.00014 0.00000 133 15 H 1S -0.00069 -0.00196 -0.00473 -0.00031 -0.00035 134 2S -0.00137 -0.00339 -0.00136 -0.00046 -0.00123 135 16 H 1S -0.00253 0.00162 0.00237 -0.02219 0.00012 136 2S -0.00333 -0.00024 0.00203 -0.03506 -0.00031 137 17 H 1S -0.00266 0.00167 0.00250 0.02252 0.00011 138 2S -0.00356 -0.00014 0.00230 0.03565 -0.00030 139 18 C 1S 0.00998 -0.00088 0.00881 0.00002 0.00174 140 2S -0.02692 0.00013 -0.01099 -0.00004 -0.00309 141 2PX 0.00907 -0.02033 -0.01217 -0.00003 -0.00114 142 2PY 0.09955 0.04196 0.00270 0.00007 0.00789 143 2PZ 0.00040 -0.00007 -0.00048 -0.02319 0.00002 144 3S -0.05203 -0.01301 -0.03083 0.00006 -0.00719 145 3PX -0.00216 -0.01339 -0.01459 -0.00060 -0.00139 146 3PY 0.05085 0.02502 0.00532 -0.00011 0.00487 147 3PZ 0.00032 -0.00005 -0.00013 -0.01939 0.00003 148 4XX 0.00233 0.00041 -0.00136 0.00007 0.00031 149 4YY -0.00063 -0.00080 0.00207 0.00001 -0.00020 150 4ZZ 0.00051 0.00156 -0.00021 -0.00009 0.00010 151 4XY 0.00522 0.00107 0.00273 0.00002 0.00001 152 4XZ -0.00011 0.00002 0.00004 0.00263 0.00000 153 4YZ 0.00001 0.00000 -0.00003 -0.00590 0.00000 154 19 H 1S 0.03971 0.00722 -0.00082 0.00048 0.00110 155 2S 0.04833 0.00909 0.01617 0.00099 0.00177 156 20 H 1S -0.00068 0.01266 -0.00243 0.02202 0.00066 157 2S 0.00354 0.00867 -0.00294 0.02189 0.00171 158 21 H 1S 0.00043 0.01245 -0.00304 -0.02253 0.00068 159 2S 0.00459 0.00859 -0.00333 -0.02294 0.00169 86 87 88 89 90 86 4YY 0.00113 87 4ZZ 0.00027 0.00093 88 4XY 0.00014 0.00012 0.00123 89 4XZ 0.00000 0.00000 0.00000 0.00026 90 4YZ 0.00000 0.00000 0.00000 0.00011 0.00065 91 7 H 1S -0.00005 -0.00020 0.00189 0.00000 0.00000 92 2S 0.00077 -0.00065 0.00141 0.00000 0.00000 93 8 H 1S 0.00084 -0.00021 0.00009 0.00000 0.00000 94 2S 0.00067 -0.00065 0.00170 0.00000 0.00001 95 9 H 1S -0.00855 -0.00611 -0.00790 0.00000 0.00000 96 2S -0.00879 -0.00235 -0.00811 0.00000 0.00000 97 10 C 1S -0.00084 -0.00035 -0.00208 0.00000 0.00000 98 2S 0.00180 0.00067 0.00373 0.00000 0.00000 99 2PX 0.00293 0.00058 0.00526 0.00001 0.00001 100 2PY 0.00585 0.00083 0.00783 0.00000 0.00000 101 2PZ 0.00000 -0.00001 0.00002 -0.00117 -0.00107 102 3S 0.00122 0.00133 0.00887 0.00000 0.00002 103 3PX 0.00085 0.00054 0.00426 0.00002 0.00002 104 3PY 0.00203 0.00049 0.00472 -0.00002 -0.00002 105 3PZ 0.00001 0.00000 0.00004 -0.00101 -0.00123 106 4XX -0.00001 0.00005 -0.00002 0.00000 0.00000 107 4YY 0.00014 -0.00016 -0.00018 0.00000 0.00000 108 4ZZ -0.00013 0.00003 -0.00009 0.00000 0.00000 109 4XY 0.00042 -0.00001 0.00027 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00012 -0.00034 111 4YZ 0.00000 0.00000 0.00000 0.00006 -0.00027 112 11 H 1S -0.00178 -0.00037 -0.00210 -0.00001 0.00001 113 2S -0.00149 -0.00079 -0.00327 -0.00003 0.00002 114 12 H 1S -0.00034 0.00014 -0.00027 -0.00074 0.00045 115 2S -0.00094 0.00003 -0.00119 -0.00046 0.00184 116 13 H 1S -0.00036 0.00014 -0.00031 0.00075 -0.00047 117 2S -0.00092 0.00004 -0.00121 0.00048 -0.00188 118 14 C 1S 0.00016 0.00001 0.00025 0.00000 0.00000 119 2S -0.00024 -0.00003 -0.00044 0.00000 0.00000 120 2PX 0.00032 -0.00008 0.00085 0.00000 0.00000 121 2PY -0.00039 0.00004 0.00044 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00047 -0.00007 123 3S -0.00154 -0.00016 -0.00184 -0.00001 -0.00001 124 3PX 0.00063 0.00006 0.00092 0.00001 0.00001 125 3PY -0.00029 -0.00001 0.00051 0.00001 0.00003 126 3PZ 0.00001 0.00000 0.00001 -0.00068 -0.00070 127 4XX -0.00001 0.00001 0.00005 0.00000 0.00000 128 4YY 0.00006 0.00000 -0.00005 0.00000 0.00000 129 4ZZ -0.00003 0.00000 0.00003 0.00000 0.00000 130 4XY -0.00004 -0.00001 0.00009 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00004 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00006 133 15 H 1S 0.00034 -0.00006 -0.00054 0.00000 0.00000 134 2S 0.00071 -0.00003 -0.00023 0.00001 0.00002 135 16 H 1S -0.00014 -0.00003 0.00033 0.00023 -0.00005 136 2S -0.00001 -0.00001 0.00061 -0.00010 -0.00064 137 17 H 1S -0.00014 -0.00003 0.00031 -0.00023 0.00005 138 2S -0.00001 -0.00001 0.00059 0.00009 0.00062 139 18 C 1S -0.00204 -0.00035 0.00035 0.00000 0.00000 140 2S 0.00388 0.00067 -0.00046 0.00000 0.00000 141 2PX 0.00002 0.00008 -0.00012 -0.00001 0.00001 142 2PY -0.01108 -0.00100 -0.00025 0.00000 0.00000 143 2PZ -0.00001 0.00001 0.00000 -0.00048 0.00153 144 3S 0.00717 0.00132 -0.00321 0.00001 0.00001 145 3PX 0.00068 0.00022 -0.00056 -0.00001 0.00003 146 3PY -0.00599 -0.00068 0.00148 0.00000 0.00001 147 3PZ -0.00002 0.00000 0.00000 -0.00026 0.00159 148 4XX -0.00035 0.00001 -0.00014 0.00000 0.00000 149 4YY 0.00027 -0.00012 0.00035 0.00000 0.00000 150 4ZZ -0.00014 0.00003 -0.00007 0.00000 0.00000 151 4XY -0.00030 -0.00010 0.00013 0.00000 0.00000 152 4XZ 0.00001 0.00000 0.00000 0.00015 0.00010 153 4YZ 0.00000 0.00000 0.00000 -0.00030 -0.00029 154 19 H 1S -0.00293 -0.00037 0.00020 0.00001 0.00000 155 2S -0.00367 -0.00079 0.00112 0.00002 0.00000 156 20 H 1S -0.00027 0.00014 -0.00042 0.00087 0.00002 157 2S -0.00123 0.00004 -0.00059 0.00133 0.00137 158 21 H 1S -0.00031 0.00014 -0.00040 -0.00088 -0.00002 159 2S -0.00124 0.00004 -0.00056 -0.00136 -0.00139 91 92 93 94 95 91 7 H 1S 0.21836 92 2S 0.17912 0.17461 93 8 H 1S -0.01090 -0.02257 0.21792 94 2S -0.02168 -0.03743 0.17973 0.17636 95 9 H 1S -0.01090 -0.02270 -0.01087 -0.02287 0.21747 96 2S -0.02188 -0.03814 -0.02196 -0.03879 0.18045 97 10 C 1S 0.00683 0.00399 -0.00155 -0.00513 0.00619 98 2S -0.01453 -0.01012 0.00336 0.00945 -0.01386 99 2PX -0.02744 -0.02866 0.00196 0.00791 -0.00849 100 2PY -0.00430 -0.02874 0.00079 0.00704 -0.02401 101 2PZ -0.00019 -0.00021 0.00005 0.00009 -0.00019 102 3S -0.03249 -0.03174 0.00640 0.02819 -0.02943 103 3PX -0.01703 -0.01840 0.00125 0.00922 -0.00704 104 3PY 0.00445 -0.00959 -0.00098 0.00477 -0.00887 105 3PZ -0.00037 -0.00036 0.00010 0.00021 -0.00037 106 4XX -0.00038 -0.00195 -0.00023 -0.00046 0.00086 107 4YY 0.00019 0.00217 -0.00018 -0.00034 -0.00011 108 4ZZ 0.00057 0.00039 0.00016 0.00023 -0.00037 109 4XY -0.00094 -0.00210 0.00000 0.00014 -0.00156 110 4XZ -0.00002 0.00002 0.00000 -0.00001 0.00003 111 4YZ 0.00003 -0.00001 0.00000 -0.00001 -0.00002 112 11 H 1S -0.00375 0.01460 0.00013 -0.00026 0.00638 113 2S 0.01374 0.03014 -0.00323 -0.00744 0.01054 114 12 H 1S 0.00419 0.00317 0.00037 0.00052 -0.00176 115 2S 0.00663 0.00309 -0.00178 -0.00400 0.00614 116 13 H 1S 0.00400 0.00344 0.00038 0.00049 -0.00156 117 2S 0.00644 0.00340 -0.00172 -0.00391 0.00589 118 14 C 1S 0.00686 0.00406 0.00616 0.00442 -0.00156 119 2S -0.01460 -0.01026 -0.01372 -0.01004 0.00337 120 2PX 0.02608 0.03956 0.01904 0.04382 -0.00219 121 2PY 0.00995 -0.01069 -0.01633 -0.00678 -0.00020 122 2PZ 0.00010 0.00013 0.00011 0.00008 -0.00003 123 3S -0.03284 -0.03251 -0.02828 -0.03028 0.00760 124 3PX 0.01274 0.02120 0.00998 0.02426 -0.00120 125 3PY 0.01241 0.00092 -0.00415 -0.00029 -0.00163 126 3PZ 0.00020 0.00019 0.00021 0.00019 -0.00005 127 4XX -0.00095 -0.00251 -0.00053 -0.00055 -0.00019 128 4YY 0.00076 0.00272 0.00132 0.00024 -0.00018 129 4ZZ 0.00057 0.00039 -0.00036 0.00107 0.00017 130 4XY 0.00018 -0.00102 0.00125 0.00324 -0.00004 131 4XZ 0.00000 0.00001 0.00001 -0.00001 0.00000 132 4YZ -0.00002 0.00001 0.00002 -0.00001 0.00000 133 15 H 1S -0.00371 0.01471 0.00628 -0.00016 0.00008 134 2S 0.01387 0.03040 0.01020 0.00062 -0.00338 135 16 H 1S 0.00415 0.00320 -0.00172 0.01091 0.00038 136 2S 0.00660 0.00316 0.00607 0.01732 -0.00173 137 17 H 1S 0.00405 0.00339 -0.00161 0.01071 0.00039 138 2S 0.00650 0.00339 0.00592 0.01685 -0.00170 139 18 C 1S -0.00153 -0.00509 0.00687 0.00399 0.00617 140 2S 0.00335 0.00939 -0.01464 -0.01007 -0.01384 141 2PX 0.00120 0.00350 -0.02182 -0.01035 0.00469 142 2PY -0.00154 -0.00976 0.01776 0.03880 0.02489 143 2PZ -0.00004 -0.00006 0.00015 0.00013 0.00014 144 3S 0.00500 0.02658 -0.03381 -0.03241 -0.02902 145 3PX 0.00157 0.00564 -0.01731 -0.01120 -0.00167 146 3PY 0.00083 -0.00797 0.00508 0.01739 0.01094 147 3PZ -0.00007 -0.00015 0.00030 0.00028 0.00028 148 4XX -0.00021 -0.00051 0.00046 0.00063 0.00179 149 4YY -0.00020 -0.00028 -0.00067 -0.00042 -0.00104 150 4ZZ 0.00016 0.00022 0.00056 0.00035 -0.00038 151 4XY 0.00004 -0.00003 0.00078 0.00313 0.00031 152 4XZ 0.00000 0.00000 0.00002 -0.00001 -0.00003 153 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00000 154 19 H 1S 0.00012 -0.00024 -0.00380 0.01456 0.00642 155 2S -0.00315 -0.00744 0.01404 0.03039 0.01055 156 20 H 1S 0.00042 0.00053 0.00425 0.00309 -0.00179 157 2S -0.00170 -0.00386 0.00674 0.00308 0.00601 158 21 H 1S 0.00043 0.00053 0.00410 0.00327 -0.00164 159 2S -0.00165 -0.00377 0.00658 0.00325 0.00583 96 97 98 99 100 96 2S 0.17834 97 10 C 1S 0.00447 2.05060 98 2S -0.01009 -0.05256 0.29891 99 2PX -0.03418 0.00062 -0.00216 0.39898 100 2PY -0.02767 0.00137 -0.00356 -0.01025 0.39631 101 2PZ -0.00020 -0.00002 0.00005 0.00002 0.00003 102 3S -0.03088 -0.18579 0.28994 0.06085 0.05325 103 3PX -0.02096 -0.00177 -0.00002 0.20606 0.00731 104 3PY -0.01229 -0.00080 -0.00246 0.00040 0.19556 105 3PZ -0.00036 -0.00002 0.00007 0.00035 0.00026 106 4XX 0.00207 -0.01784 -0.00178 -0.00154 0.00533 107 4YY -0.00242 -0.01766 -0.00193 0.01651 -0.01294 108 4ZZ 0.00103 -0.01861 0.00020 -0.01902 0.00361 109 4XY -0.00200 0.00116 -0.00265 0.00562 0.01817 110 4XZ -0.00001 0.00000 -0.00001 0.00061 -0.00053 111 4YZ 0.00001 0.00000 0.00000 -0.00053 0.00056 112 11 H 1S -0.00022 -0.05303 0.10276 0.11144 -0.24236 113 2S 0.00074 -0.00685 0.02394 0.08726 -0.20915 114 12 H 1S 0.01081 -0.05254 0.10175 -0.15675 0.02770 115 2S 0.01737 -0.00710 0.02465 -0.13187 0.02437 116 13 H 1S 0.01054 -0.05252 0.10170 -0.14994 0.02180 117 2S 0.01662 -0.00707 0.02464 -0.12582 0.01959 118 14 C 1S -0.00519 -0.00067 0.00114 0.00269 0.00246 119 2S 0.00957 0.00114 -0.00239 -0.00441 -0.00393 120 2PX -0.01061 -0.00356 0.00578 0.01261 0.01150 121 2PY 0.00200 0.00077 -0.00117 -0.00324 -0.00155 122 2PZ -0.00005 0.00000 0.00000 0.00001 -0.00001 123 3S 0.02964 0.00759 -0.01192 -0.02885 -0.02085 124 3PX -0.01113 -0.00473 0.00746 0.01880 0.01236 125 3PY -0.00067 0.00068 -0.00044 0.00051 -0.00056 126 3PZ -0.00012 -0.00001 0.00002 0.00006 0.00003 127 4XX -0.00030 -0.00009 0.00026 0.00033 0.00023 128 4YY -0.00048 0.00006 -0.00018 -0.00028 -0.00004 129 4ZZ 0.00023 -0.00010 0.00012 0.00038 0.00043 130 4XY -0.00011 -0.00024 0.00042 0.00069 0.00064 131 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00001 132 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 133 15 H 1S -0.00027 0.00034 -0.00113 -0.00211 -0.00128 134 2S -0.00773 0.00073 -0.00138 -0.00150 0.00082 135 16 H 1S 0.00050 -0.00083 0.00133 0.00280 0.00238 136 2S -0.00391 -0.00148 0.00270 0.00596 0.00479 137 17 H 1S 0.00051 -0.00080 0.00129 0.00277 0.00227 138 2S -0.00384 -0.00143 0.00261 0.00584 0.00458 139 18 C 1S 0.00441 -0.00073 0.00112 0.00237 0.00267 140 2S -0.01000 0.00112 -0.00238 -0.00386 -0.00454 141 2PX -0.01575 0.00073 -0.00110 -0.00208 -0.00258 142 2PY 0.04072 -0.00350 0.00587 0.01081 0.01234 143 2PZ 0.00016 0.00000 0.00000 -0.00002 0.00002 144 3S -0.02999 0.00802 -0.01237 -0.01870 -0.02725 145 3PX -0.01195 0.00118 -0.00162 -0.00276 -0.00214 146 3PY 0.02066 -0.00451 0.00718 0.01090 0.01775 147 3PZ 0.00028 -0.00002 0.00003 0.00003 0.00006 148 4XX 0.00246 0.00001 -0.00005 0.00010 0.00002 149 4YY -0.00280 -0.00017 0.00032 0.00029 0.00050 150 4ZZ 0.00103 -0.00005 -0.00004 0.00010 -0.00003 151 4XY -0.00123 -0.00033 0.00054 0.00075 0.00099 152 4XZ 0.00001 0.00000 0.00000 0.00000 -0.00001 153 4YZ 0.00001 0.00000 0.00000 -0.00001 0.00000 154 19 H 1S -0.00018 -0.00129 0.00227 0.00337 0.00453 155 2S 0.00064 -0.00266 0.00512 0.00843 0.01023 156 20 H 1S 0.01071 0.00000 -0.00031 -0.00006 -0.00059 157 2S 0.01715 0.00010 -0.00045 0.00049 -0.00068 158 21 H 1S 0.01052 -0.00002 -0.00026 -0.00005 -0.00047 159 2S 0.01660 0.00008 -0.00038 0.00047 -0.00051 101 102 103 104 105 101 2PZ 0.40323 102 3S 0.00036 0.33169 103 3PX 0.00015 0.04328 0.11063 104 3PY 0.00005 0.03223 0.00848 0.09918 105 3PZ 0.19017 0.00041 0.00024 0.00021 0.09122 106 4XX 0.00055 -0.00065 -0.00070 0.00223 0.00026 107 4YY 0.00051 -0.00070 0.00764 -0.00614 0.00024 108 4ZZ -0.00106 -0.00060 -0.00950 0.00163 -0.00051 109 4XY -0.00053 0.00009 0.00310 0.00872 -0.00023 110 4XZ -0.02334 -0.00002 0.00029 -0.00025 -0.01073 111 4YZ 0.00319 -0.00002 -0.00025 0.00027 0.00160 112 11 H 1S 0.00496 0.08388 0.04980 -0.11785 0.00228 113 2S 0.00420 0.00223 0.03618 -0.10141 0.00191 114 12 H 1S 0.21185 0.08016 -0.07952 0.01107 0.09910 115 2S 0.18242 0.00532 -0.06722 0.00942 0.08361 116 13 H 1S -0.21729 0.07997 -0.07634 0.00824 -0.10185 117 2S -0.18708 0.00529 -0.06446 0.00725 -0.08603 118 14 C 1S 0.00000 0.00760 0.00373 0.00299 0.00002 119 2S 0.00000 -0.01196 -0.00621 -0.00417 -0.00004 120 2PX 0.00001 0.03559 0.01954 0.01123 0.00012 121 2PY -0.00001 -0.00343 -0.00063 -0.00126 -0.00003 122 2PZ 0.00006 -0.00002 0.00017 -0.00020 0.00010 123 3S -0.00005 -0.03906 -0.02453 -0.01607 -0.00012 124 3PX 0.00006 0.02941 0.01829 0.00995 0.00010 125 3PY 0.00019 -0.00144 0.00116 -0.00071 0.00003 126 3PZ 0.00022 0.00004 0.00006 -0.00001 0.00165 127 4XX 0.00000 0.00044 0.00005 0.00027 0.00000 128 4YY 0.00000 -0.00042 -0.00014 -0.00016 0.00000 129 4ZZ 0.00000 0.00108 0.00066 0.00037 0.00000 130 4XY 0.00000 0.00189 0.00072 0.00080 0.00001 131 4XZ -0.00010 -0.00002 0.00003 -0.00005 -0.00029 132 4YZ 0.00026 -0.00001 -0.00001 -0.00001 0.00006 133 15 H 1S 0.00001 -0.00389 -0.00255 -0.00152 0.00000 134 2S 0.00014 -0.00324 -0.00085 -0.00045 0.00003 135 16 H 1S 0.00006 0.00803 0.00434 0.00264 0.00065 136 2S -0.00070 0.01260 0.00653 0.00491 0.00186 137 17 H 1S -0.00006 0.00778 0.00455 0.00221 -0.00061 138 2S 0.00060 0.01222 0.00684 0.00424 -0.00182 139 18 C 1S 0.00000 0.00802 0.00325 0.00336 0.00002 140 2S -0.00001 -0.01230 -0.00493 -0.00543 -0.00004 141 2PX 0.00001 -0.00273 -0.00150 0.00009 -0.00001 142 2PY 0.00001 0.03266 0.01306 0.01645 0.00009 143 2PZ 0.00213 -0.00003 -0.00022 0.00018 0.00749 144 3S -0.00001 -0.03820 -0.01690 -0.02094 -0.00011 145 3PX 0.00024 -0.00441 -0.00261 -0.00060 0.00009 146 3PY 0.00006 0.02632 0.01079 0.01535 0.00009 147 3PZ 0.00751 0.00009 -0.00007 0.00012 0.00591 148 4XX -0.00001 0.00017 0.00001 0.00033 -0.00002 149 4YY 0.00000 0.00075 0.00042 0.00012 0.00000 150 4ZZ 0.00000 0.00011 0.00006 0.00002 0.00002 151 4XY 0.00000 0.00230 0.00112 0.00081 0.00000 152 4XZ 0.00000 -0.00001 0.00002 -0.00003 -0.00068 153 4YZ 0.00024 -0.00002 -0.00004 0.00003 0.00100 154 19 H 1S -0.00002 0.01164 0.00484 0.00594 -0.00007 155 2S -0.00010 0.02058 0.00978 0.00920 -0.00009 156 20 H 1S -0.00103 -0.00093 -0.00037 -0.00060 -0.00558 157 2S 0.00305 -0.00031 -0.00014 0.00014 -0.00498 158 21 H 1S 0.00106 -0.00082 -0.00066 -0.00020 0.00569 159 2S -0.00292 -0.00023 -0.00047 0.00060 0.00516 106 107 108 109 110 106 4XX 0.00052 107 4YY -0.00029 0.00156 108 4ZZ 0.00028 -0.00077 0.00112 109 4XY 0.00028 -0.00031 -0.00015 0.00101 110 4XZ -0.00004 0.00001 0.00003 0.00002 0.00167 111 4YZ 0.00001 -0.00004 0.00002 0.00001 0.00005 112 11 H 1S -0.00446 0.01246 -0.00693 -0.01038 0.00018 113 2S -0.00432 0.01147 -0.00600 -0.00850 0.00013 114 12 H 1S 0.00124 -0.00763 0.00747 -0.00221 -0.01335 115 2S 0.00159 -0.00664 0.00600 -0.00127 -0.01244 116 13 H 1S 0.00052 -0.00769 0.00825 -0.00181 0.01315 117 2S 0.00094 -0.00669 0.00669 -0.00091 0.01230 118 14 C 1S -0.00023 0.00021 -0.00010 0.00005 0.00000 119 2S 0.00047 -0.00039 0.00012 0.00001 0.00000 120 2PX -0.00094 0.00081 -0.00054 0.00013 0.00001 121 2PY 0.00022 -0.00007 0.00018 -0.00013 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 123 3S 0.00168 -0.00168 0.00107 -0.00052 -0.00002 124 3PX -0.00086 0.00090 -0.00075 0.00032 0.00001 125 3PY 0.00040 -0.00026 -0.00001 -0.00002 -0.00003 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00019 127 4XX -0.00006 0.00004 0.00001 0.00000 0.00000 128 4YY 0.00003 -0.00002 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00001 -0.00001 0.00001 0.00000 130 4XY -0.00010 0.00007 -0.00001 0.00001 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 132 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00006 133 15 H 1S 0.00010 -0.00016 -0.00002 0.00002 0.00000 134 2S 0.00012 -0.00015 -0.00007 0.00005 -0.00003 135 16 H 1S -0.00018 0.00018 -0.00011 0.00002 -0.00001 136 2S -0.00048 0.00043 -0.00019 0.00008 0.00021 137 17 H 1S -0.00018 0.00017 -0.00011 0.00002 0.00002 138 2S -0.00046 0.00042 -0.00019 0.00007 -0.00018 139 18 C 1S 0.00021 -0.00037 -0.00005 0.00008 0.00000 140 2S -0.00035 0.00063 -0.00003 -0.00008 0.00000 141 2PX -0.00006 0.00013 0.00010 -0.00011 -0.00001 142 2PY 0.00071 -0.00136 -0.00003 0.00036 -0.00001 143 2PZ 0.00000 0.00001 -0.00001 -0.00001 -0.00013 144 3S -0.00134 0.00228 0.00012 -0.00087 0.00001 145 3PX -0.00045 0.00059 0.00004 -0.00006 -0.00004 146 3PY 0.00062 -0.00123 -0.00005 0.00062 -0.00002 147 3PZ 0.00002 0.00001 -0.00003 -0.00001 -0.00110 148 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 149 4YY 0.00004 -0.00007 0.00001 0.00001 0.00000 150 4ZZ -0.00001 0.00001 -0.00001 0.00000 0.00000 151 4XY 0.00007 -0.00012 0.00001 0.00002 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00007 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 154 19 H 1S 0.00026 -0.00051 0.00005 0.00012 -0.00001 155 2S 0.00066 -0.00114 0.00000 0.00030 0.00001 156 20 H 1S -0.00007 0.00010 -0.00005 0.00001 -0.00019 157 2S -0.00001 0.00006 -0.00008 -0.00002 -0.00106 158 21 H 1S -0.00006 0.00009 -0.00005 0.00001 0.00019 159 2S -0.00003 0.00004 -0.00003 -0.00001 0.00106 111 112 113 114 115 111 4YZ 0.00021 112 11 H 1S -0.00046 0.21234 113 2S -0.00040 0.16052 0.13688 114 12 H 1S 0.00133 -0.02134 -0.03821 0.21150 115 2S 0.00053 -0.04041 -0.03878 0.16204 0.14000 116 13 H 1S -0.00088 -0.02132 -0.03829 -0.02115 -0.04313 117 2S -0.00013 -0.04055 -0.03898 -0.04321 -0.04783 118 14 C 1S 0.00000 0.00035 0.00075 -0.00084 -0.00150 119 2S 0.00000 -0.00114 -0.00142 0.00134 0.00276 120 2PX -0.00001 0.00248 0.00097 -0.00365 -0.00769 121 2PY 0.00000 -0.00006 0.00140 0.00063 0.00115 122 2PZ 0.00028 -0.00001 -0.00021 -0.00005 0.00082 123 3S 0.00002 -0.00392 -0.00344 0.00803 0.01274 124 3PX -0.00002 0.00298 0.00105 -0.00512 -0.00825 125 3PY -0.00001 -0.00007 -0.00007 0.00004 0.00086 126 3PZ 0.00018 0.00000 -0.00005 -0.00050 -0.00161 127 4XX 0.00000 0.00006 0.00009 -0.00008 -0.00020 128 4YY 0.00000 -0.00011 -0.00013 0.00007 0.00014 129 4ZZ 0.00000 -0.00002 -0.00007 -0.00011 -0.00019 130 4XY 0.00000 0.00013 0.00012 -0.00019 -0.00050 131 4XZ 0.00009 -0.00001 -0.00005 -0.00016 0.00004 132 4YZ -0.00002 0.00000 0.00000 0.00025 0.00039 133 15 H 1S 0.00000 -0.00059 -0.00113 0.00069 0.00106 134 2S -0.00001 -0.00114 -0.00079 0.00044 0.00096 135 16 H 1S -0.00031 0.00068 0.00050 -0.00058 -0.00244 136 2S -0.00034 0.00106 0.00107 -0.00232 -0.00626 137 17 H 1S 0.00031 0.00064 0.00011 -0.00106 -0.00104 138 2S 0.00035 0.00104 0.00057 -0.00126 -0.00056 139 18 C 1S 0.00000 -0.00129 -0.00262 0.00000 0.00010 140 2S 0.00000 0.00227 0.00506 -0.00031 -0.00045 141 2PX 0.00000 0.00066 0.00219 0.00024 0.00077 142 2PY 0.00001 -0.00558 -0.01291 0.00056 0.00034 143 2PZ -0.00021 0.00003 0.00014 0.00105 -0.00295 144 3S -0.00002 0.01161 0.02026 -0.00092 -0.00023 145 3PX -0.00002 0.00122 0.00384 -0.00005 -0.00018 146 3PY 0.00001 -0.00755 -0.01267 0.00071 -0.00008 147 3PZ -0.00053 0.00011 0.00016 0.00561 0.00503 148 4XX 0.00000 -0.00002 0.00000 -0.00003 0.00002 149 4YY 0.00000 -0.00023 -0.00047 0.00006 0.00002 150 4ZZ 0.00000 0.00005 0.00000 -0.00005 -0.00007 151 4XY 0.00000 -0.00045 -0.00106 0.00008 0.00004 152 4XZ -0.00002 0.00001 0.00000 0.00018 0.00075 153 4YZ -0.00001 0.00000 0.00002 -0.00006 -0.00081 154 19 H 1S 0.00001 -0.00219 -0.00457 0.00044 0.00041 155 2S 0.00002 -0.00457 -0.00974 0.00029 0.00020 156 20 H 1S 0.00003 0.00043 0.00029 0.00002 0.00361 157 2S -0.00034 0.00043 0.00025 0.00367 0.00945 158 21 H 1S -0.00004 0.00040 0.00041 -0.00029 -0.00427 159 2S 0.00033 0.00020 0.00016 -0.00417 -0.00982 116 117 118 119 120 116 13 H 1S 0.21148 117 2S 0.16207 0.14005 118 14 C 1S -0.00080 -0.00143 2.05060 119 2S 0.00128 0.00260 -0.05256 0.29893 120 2PX -0.00351 -0.00731 -0.00124 0.00367 0.38946 121 2PY 0.00059 0.00107 0.00088 -0.00202 0.00622 122 2PZ 0.00006 -0.00064 0.00001 -0.00003 0.00002 123 3S 0.00774 0.01222 -0.18573 0.28992 -0.07956 124 3PX -0.00499 -0.00799 0.00190 0.00127 0.20688 125 3PY -0.00027 0.00039 0.00016 -0.00208 0.00598 126 3PZ 0.00048 0.00162 0.00001 -0.00004 0.00024 127 4XX -0.00007 -0.00018 -0.01691 -0.00382 -0.01349 128 4YY 0.00007 0.00014 -0.01858 0.00011 0.00434 129 4ZZ -0.00010 -0.00019 -0.01860 0.00019 0.01464 130 4XY -0.00018 -0.00047 -0.00067 0.00139 0.01019 131 4XZ 0.00017 0.00001 0.00000 0.00000 -0.00007 132 4YZ -0.00026 -0.00039 0.00000 0.00000 -0.00016 133 15 H 1S 0.00064 0.00100 -0.05305 0.10279 0.02524 134 2S 0.00016 0.00061 -0.00688 0.02399 0.02949 135 16 H 1S -0.00105 -0.00118 -0.05254 0.10173 0.12102 136 2S -0.00113 -0.00059 -0.00709 0.02464 0.10117 137 17 H 1S -0.00050 -0.00213 -0.05252 0.10170 0.11943 138 2S -0.00209 -0.00565 -0.00708 0.02464 0.09962 139 18 C 1S -0.00002 0.00006 -0.00069 0.00117 -0.00341 140 2S -0.00026 -0.00036 0.00114 -0.00245 0.00551 141 2PX 0.00021 0.00069 0.00103 -0.00202 0.00505 142 2PY 0.00041 0.00014 -0.00342 0.00577 -0.01530 143 2PZ -0.00109 0.00279 0.00000 0.00001 -0.00002 144 3S -0.00069 0.00004 0.00746 -0.01201 0.03018 145 3PX -0.00042 -0.00060 0.00124 -0.00289 0.00910 146 3PY 0.00045 -0.00037 -0.00457 0.00706 -0.01695 147 3PZ -0.00574 -0.00526 0.00000 0.00002 -0.00008 148 4XX -0.00003 0.00000 -0.00020 0.00029 -0.00067 149 4YY 0.00006 0.00002 0.00014 -0.00019 0.00045 150 4ZZ -0.00005 -0.00004 -0.00012 0.00014 -0.00056 151 4XY 0.00007 0.00003 0.00026 -0.00047 0.00083 152 4XZ -0.00019 -0.00075 0.00000 0.00000 -0.00001 153 4YZ 0.00006 0.00079 0.00000 0.00000 -0.00001 154 19 H 1S 0.00039 0.00020 0.00033 -0.00113 0.00212 155 2S 0.00034 0.00007 0.00101 -0.00174 0.00075 156 20 H 1S -0.00029 -0.00409 -0.00080 0.00138 -0.00332 157 2S -0.00434 -0.00984 -0.00156 0.00287 -0.00711 158 21 H 1S 0.00003 0.00362 -0.00077 0.00134 -0.00324 159 2S 0.00372 0.00951 -0.00151 0.00276 -0.00689 121 122 123 124 125 121 2PY 0.40588 122 2PZ -0.00001 0.40321 123 3S 0.01560 -0.00019 0.33185 124 3PX -0.00082 0.00008 -0.05377 0.11524 125 3PY 0.19487 0.00001 0.00638 0.00067 0.09478 126 3PZ -0.00003 0.18995 -0.00022 0.00017 -0.00004 127 4XX 0.00882 -0.00008 -0.00059 -0.00659 0.00390 128 4YY -0.02292 -0.00050 -0.00074 0.00253 -0.01077 129 4ZZ 0.01269 0.00058 -0.00060 0.00740 0.00619 130 4XY 0.00604 -0.00016 -0.00003 0.00503 0.00273 131 4XZ -0.00016 0.01859 -0.00001 -0.00003 -0.00007 132 4YZ -0.00057 0.01452 0.00000 -0.00007 -0.00027 133 15 H 1S -0.26558 -0.00274 0.08380 0.01610 -0.12693 134 2S -0.22472 -0.00232 0.00219 0.01964 -0.10588 135 16 H 1S 0.10074 -0.21309 0.08006 0.06295 0.04857 136 2S 0.08562 -0.18364 0.00530 0.05312 0.04110 137 17 H 1S 0.09605 0.21607 0.07996 0.06223 0.04634 138 2S 0.08168 0.18619 0.00529 0.05240 0.03930 139 18 C 1S 0.00122 0.00000 0.00778 -0.00440 0.00166 140 2S -0.00201 0.00000 -0.01201 0.00678 -0.00254 141 2PX -0.00141 -0.00003 -0.01377 0.00824 -0.00546 142 2PY 0.00553 -0.00002 0.03151 -0.01835 0.00662 143 2PZ -0.00002 0.00110 0.00006 -0.00006 -0.00009 144 3S -0.01455 0.00004 -0.03804 0.02542 -0.01046 145 3PX -0.00397 -0.00015 -0.01197 0.00844 -0.00513 146 3PY 0.00922 -0.00007 0.02557 -0.01583 0.00664 147 3PZ -0.00001 0.00064 0.00009 -0.00007 0.00001 148 4XX 0.00020 0.00000 0.00131 -0.00076 0.00001 149 4YY -0.00016 0.00000 -0.00120 0.00069 -0.00015 150 4ZZ 0.00017 0.00001 0.00103 -0.00067 0.00033 151 4XY -0.00043 0.00000 -0.00153 0.00088 0.00005 152 4XZ 0.00001 -0.00038 0.00002 -0.00001 0.00003 153 4YZ 0.00000 0.00005 0.00001 -0.00001 -0.00002 154 19 H 1S -0.00121 -0.00001 -0.00378 0.00249 -0.00143 155 2S -0.00275 0.00011 -0.00386 0.00147 -0.00048 156 20 H 1S 0.00139 -0.00114 0.00752 -0.00447 0.00217 157 2S 0.00312 -0.00285 0.01249 -0.00768 0.00269 158 21 H 1S 0.00131 0.00115 0.00736 -0.00442 0.00190 159 2S 0.00296 0.00273 0.01217 -0.00755 0.00229 126 127 128 129 130 126 3PZ 0.09100 127 4XX -0.00004 0.00105 128 4YY -0.00023 -0.00058 0.00161 129 4ZZ 0.00028 -0.00010 -0.00039 0.00112 130 4XY -0.00007 -0.00015 -0.00035 0.00060 0.00062 131 4XZ 0.00844 0.00000 -0.00002 0.00002 -0.00001 132 4YZ 0.00679 -0.00001 0.00001 0.00000 -0.00002 133 15 H 1S -0.00125 -0.00800 0.01600 -0.00694 -0.00332 134 2S -0.00105 -0.00674 0.01388 -0.00600 -0.00369 135 16 H 1S -0.09955 -0.00272 -0.00385 0.00764 0.00543 136 2S -0.08402 -0.00149 -0.00371 0.00615 0.00465 137 17 H 1S 0.10106 -0.00286 -0.00414 0.00807 0.00514 138 2S 0.08534 -0.00162 -0.00397 0.00653 0.00439 139 18 C 1S 0.00000 0.00012 -0.00024 -0.00001 0.00018 140 2S 0.00001 -0.00017 0.00040 -0.00007 -0.00041 141 2PX -0.00001 -0.00017 0.00030 -0.00017 -0.00033 142 2PY -0.00006 0.00047 -0.00101 -0.00006 0.00066 143 2PZ 0.00621 0.00000 0.00000 0.00000 0.00000 144 3S 0.00004 -0.00111 0.00196 0.00010 -0.00128 145 3PX -0.00007 -0.00020 0.00036 0.00003 -0.00001 146 3PY -0.00007 0.00064 -0.00121 -0.00003 0.00068 147 3PZ 0.00244 0.00000 0.00000 0.00000 0.00000 148 4XX -0.00002 0.00002 -0.00005 0.00000 0.00006 149 4YY 0.00000 -0.00002 0.00003 0.00000 -0.00003 150 4ZZ 0.00002 0.00002 -0.00002 0.00000 0.00000 151 4XY 0.00000 -0.00003 0.00008 -0.00001 -0.00007 152 4XZ -0.00081 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00089 0.00000 0.00000 0.00000 0.00000 154 19 H 1S -0.00010 -0.00007 0.00012 -0.00012 -0.00013 155 2S -0.00005 -0.00007 0.00021 -0.00020 -0.00012 156 20 H 1S -0.00520 0.00011 -0.00022 0.00004 0.00016 157 2S -0.00727 0.00026 -0.00050 0.00003 0.00038 158 21 H 1S 0.00528 0.00011 -0.00022 0.00004 0.00015 159 2S 0.00731 0.00025 -0.00049 0.00004 0.00036 131 132 133 134 135 131 4XZ 0.00135 132 4YZ 0.00062 0.00054 133 15 H 1S -0.00004 0.00027 0.21234 134 2S -0.00005 0.00023 0.16053 0.13688 135 16 H 1S -0.01090 -0.00776 -0.02134 -0.03821 0.21151 136 2S -0.01056 -0.00663 -0.04040 -0.03880 0.16219 137 17 H 1S 0.01093 0.00749 -0.02133 -0.03826 -0.02116 138 2S 0.01060 0.00640 -0.04050 -0.03893 -0.04337 139 18 C 1S 0.00000 0.00000 -0.00131 -0.00249 0.00001 140 2S 0.00000 0.00000 0.00225 0.00496 -0.00036 141 2PX -0.00001 0.00000 0.00215 0.00495 -0.00045 142 2PY -0.00001 -0.00001 -0.00530 -0.01219 0.00036 143 2PZ -0.00012 -0.00013 0.00000 -0.00008 0.00014 144 3S 0.00001 0.00002 0.01189 0.02011 -0.00075 145 3PX -0.00004 0.00001 0.00297 0.00450 0.00052 146 3PY -0.00002 -0.00001 -0.00716 -0.01260 0.00094 147 3PZ -0.00026 0.00006 0.00000 -0.00002 0.00036 148 4XX 0.00000 0.00000 -0.00023 -0.00063 0.00002 149 4YY 0.00000 0.00000 0.00016 0.00046 -0.00003 150 4ZZ 0.00000 0.00000 -0.00016 -0.00033 -0.00003 151 4XY 0.00000 0.00000 0.00036 0.00083 -0.00009 152 4XZ -0.00002 0.00002 0.00000 0.00000 0.00015 153 4YZ -0.00009 -0.00003 0.00000 -0.00001 0.00025 154 19 H 1S 0.00000 0.00000 0.00109 0.00183 -0.00025 155 2S 0.00003 0.00001 0.00148 0.00238 -0.00121 156 20 H 1S 0.00017 0.00013 -0.00132 -0.00294 0.00003 157 2S -0.00004 0.00022 -0.00287 -0.00583 0.00112 158 21 H 1S -0.00017 -0.00014 -0.00127 -0.00295 0.00044 159 2S 0.00000 -0.00023 -0.00280 -0.00585 -0.00040 136 137 138 139 140 136 2S 0.14036 137 17 H 1S -0.04332 0.21150 138 2S -0.04825 0.16221 0.14040 139 18 C 1S 0.00011 -0.00001 0.00007 2.05060 140 2S -0.00047 -0.00032 -0.00041 -0.05256 0.29892 141 2PX -0.00089 -0.00047 -0.00089 -0.00015 -0.00007 142 2PY -0.00024 0.00026 -0.00035 -0.00148 0.00413 143 2PZ 0.00426 -0.00014 -0.00420 0.00002 -0.00004 144 3S -0.00023 -0.00052 0.00008 -0.18581 0.28992 145 3PX 0.00077 0.00026 0.00044 -0.00110 0.00118 146 3PY 0.00011 0.00073 -0.00013 0.00161 0.00211 147 3PZ 0.00210 -0.00038 -0.00213 0.00001 -0.00006 148 4XX 0.00000 0.00002 0.00001 -0.01866 0.00016 149 4YY -0.00003 -0.00003 -0.00002 -0.01684 -0.00388 150 4ZZ -0.00002 -0.00003 -0.00005 -0.01861 0.00019 151 4XY -0.00005 -0.00009 -0.00004 -0.00051 0.00128 152 4XZ -0.00032 -0.00016 0.00031 0.00000 0.00000 153 4YZ 0.00105 -0.00025 -0.00105 0.00000 0.00000 154 19 H 1S -0.00049 -0.00022 -0.00032 -0.05305 0.10280 155 2S -0.00086 -0.00094 -0.00038 -0.00688 0.02400 156 20 H 1S -0.00374 0.00043 0.00398 -0.05253 0.10173 157 2S -0.00367 -0.00057 0.00390 -0.00708 0.02461 158 21 H 1S 0.00411 -0.00002 -0.00381 -0.05252 0.10168 159 2S 0.00429 0.00096 -0.00389 -0.00706 0.02461 141 142 143 144 145 141 2PX 0.40714 142 2PY 0.00403 0.38816 143 2PZ -0.00001 0.00003 0.40318 144 3S 0.02612 -0.07611 -0.00026 0.33117 145 3PX 0.19999 -0.00977 -0.00009 0.02115 0.10021 146 3PY -0.00303 0.20137 0.00008 -0.04920 -0.00909 147 3PZ -0.00013 0.00030 0.19013 -0.00031 -0.00007 148 4XX 0.00522 0.01173 -0.00074 -0.00073 0.00232 149 4YY 0.01154 -0.01255 -0.00009 -0.00063 0.00564 150 4ZZ -0.01830 0.00632 0.00084 -0.00058 -0.00905 151 4XY 0.01444 0.01278 -0.00020 -0.00004 0.00652 152 4XZ -0.00084 -0.00020 -0.02187 0.00000 -0.00039 153 4YZ -0.00020 -0.00009 0.00881 -0.00001 -0.00010 154 19 H 1S 0.21719 0.15488 -0.00394 0.08388 0.10177 155 2S 0.17976 0.13803 -0.00333 0.00232 0.08187 156 20 H 1S -0.14888 0.05402 -0.21242 0.08024 -0.07401 157 2S -0.12574 0.04457 -0.18299 0.00539 -0.06259 158 21 H 1S -0.14190 0.05545 0.21669 0.08012 -0.07075 159 2S -0.11972 0.04553 0.18665 0.00541 -0.05987 146 147 148 149 150 146 3PY 0.10919 147 3PZ 0.00022 0.09121 148 4XX 0.00600 -0.00034 0.00064 149 4YY -0.00605 -0.00005 -0.00014 0.00113 150 4ZZ 0.00330 0.00040 0.00014 -0.00062 0.00112 151 4XY 0.00613 -0.00009 0.00046 0.00008 -0.00045 152 4XZ -0.00009 -0.01012 0.00003 -0.00001 -0.00001 153 4YZ -0.00004 0.00393 -0.00002 -0.00001 0.00003 154 19 H 1S 0.07745 -0.00181 0.00747 0.00053 -0.00693 155 2S 0.06991 -0.00152 0.00594 0.00122 -0.00601 156 20 H 1S 0.02998 -0.09936 0.00062 -0.00709 0.00755 157 2S 0.02531 -0.08383 0.00044 -0.00556 0.00607 158 21 H 1S 0.03068 0.10152 -0.00006 -0.00703 0.00816 159 2S 0.02571 0.08572 -0.00017 -0.00549 0.00662 151 152 153 154 155 151 4XY 0.00121 152 4XZ -0.00003 0.00127 153 4YZ -0.00001 -0.00066 0.00061 154 19 H 1S 0.01368 -0.00030 -0.00024 0.21234 155 2S 0.01216 -0.00025 -0.00022 0.16055 0.13693 156 20 H 1S -0.00329 0.01222 -0.00549 -0.02136 -0.03826 157 2S -0.00345 0.01105 -0.00574 -0.04040 -0.03881 158 21 H 1S -0.00319 -0.01191 0.00572 -0.02134 -0.03831 159 2S -0.00336 -0.01080 0.00597 -0.04051 -0.03895 156 157 158 159 156 20 H 1S 0.21149 157 2S 0.16210 0.14021 158 21 H 1S -0.02112 -0.04318 0.21147 159 2S -0.04324 -0.04801 0.16212 0.14023 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 2.05235 2 2S -0.01415 0.33546 3 2PX 0.00000 0.00000 0.42164 4 2PY 0.00000 0.00000 0.00000 0.42309 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.32885 6 3S -0.03074 0.20920 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.04037 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03040 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.11780 10 4XX -0.00133 -0.00263 0.00000 0.00000 0.00000 11 4YY -0.00132 -0.00258 0.00000 0.00000 0.00000 12 4ZZ -0.00089 -0.01105 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 -0.00052 -0.00256 -0.00018 0.00000 17 2S -0.00051 0.01060 0.03832 0.00297 0.00000 18 2PX -0.00253 0.03865 0.08611 0.00849 0.00000 19 2PY -0.00017 0.00236 0.00784 -0.00024 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.02077 21 3S 0.00029 0.00682 0.03777 0.00013 0.00000 22 3PX -0.00119 0.01754 0.01652 0.00723 0.00000 23 3PY 0.00004 0.00114 0.00206 0.01216 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.03264 25 4XX -0.00023 0.00311 0.00130 0.00076 0.00000 26 4YY 0.00001 -0.00056 -0.00134 0.00007 0.00000 27 4ZZ 0.00000 -0.00034 -0.00077 -0.00003 0.00000 28 4XY -0.00004 0.00051 0.00122 0.00105 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00184 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 0.00000 -0.00008 -0.00032 -0.00001 0.00000 33 2PX 0.00000 -0.00029 -0.00085 -0.00001 0.00000 34 2PY 0.00000 -0.00004 -0.00012 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 36 3S -0.00002 -0.00039 -0.00335 -0.00108 0.00000 37 3PX -0.00013 0.00039 0.00270 -0.00140 0.00000 38 3PY 0.00005 -0.00063 -0.00172 0.00111 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 40 4XX 0.00000 0.00003 0.00018 -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 0.00000 0.00001 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00001 -0.00001 -0.00001 0.00000 48 2PX 0.00000 -0.00001 0.00000 -0.00006 0.00000 49 2PY 0.00000 -0.00001 -0.00006 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S 0.00004 -0.00078 -0.00101 -0.00089 0.00000 52 3PX 0.00006 -0.00088 -0.00038 -0.00034 0.00000 53 3PY 0.00007 -0.00095 -0.00086 -0.00057 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00165 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00007 -0.00001 -0.00032 0.00000 63 2PX 0.00000 -0.00004 0.00000 -0.00012 0.00000 64 2PY 0.00000 -0.00029 -0.00001 -0.00086 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00002 -0.00047 -0.00095 -0.00333 0.00000 67 3PX 0.00004 -0.00056 0.00089 -0.00094 0.00000 68 3PY -0.00014 0.00065 -0.00121 0.00300 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00056 70 4XX 0.00000 0.00000 0.00000 -0.00002 0.00000 71 4YY 0.00000 0.00003 -0.00001 0.00019 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00001 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 76 6 C 1S 0.00000 -0.00053 -0.00018 -0.00261 0.00000 77 2S -0.00052 0.01077 0.00303 0.03874 0.00000 78 2PX -0.00017 0.00238 -0.00027 0.00789 0.00000 79 2PY -0.00256 0.03871 0.00858 0.08645 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02155 81 3S 0.00035 0.00510 -0.00027 0.03914 0.00000 82 3PX 0.00004 0.00107 0.01126 0.00172 0.00000 83 3PY -0.00121 0.01611 0.00536 0.01901 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03345 85 4XX 0.00001 -0.00056 0.00007 -0.00135 0.00000 86 4YY -0.00023 0.00306 0.00071 0.00129 0.00000 87 4ZZ 0.00000 -0.00034 -0.00003 -0.00078 0.00000 88 4XY -0.00004 0.00050 0.00110 0.00122 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00011 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00185 91 7 H 1S 0.00000 -0.00019 -0.00046 -0.00031 0.00000 92 2S 0.00023 -0.00349 -0.00578 -0.00584 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 -0.00019 -0.00030 -0.00046 0.00000 96 2S 0.00023 -0.00357 -0.00601 -0.00573 0.00000 97 10 C 1S 0.00000 -0.00020 -0.00070 -0.00070 0.00000 98 2S -0.00020 0.00538 0.01283 0.01280 0.00000 99 2PX -0.00075 0.01484 0.01542 0.02785 0.00000 100 2PY -0.00074 0.01439 0.02756 0.01501 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00215 102 3S -0.00028 0.00425 0.02503 0.02536 0.00000 103 3PX -0.00098 0.01184 0.00140 0.02167 0.00000 104 3PY -0.00108 0.01110 0.02009 0.00109 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00401 106 4XX -0.00002 0.00050 -0.00067 0.00144 0.00000 107 4YY -0.00002 0.00051 0.00146 -0.00071 0.00000 108 4ZZ 0.00000 -0.00030 -0.00039 -0.00034 0.00000 109 4XY -0.00009 0.00159 0.00108 0.00110 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00068 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 112 11 H 1S 0.00000 -0.00013 -0.00004 -0.00048 0.00000 113 2S 0.00013 -0.00234 -0.00033 -0.00783 0.00000 114 12 H 1S 0.00000 -0.00013 -0.00032 -0.00010 -0.00005 115 2S 0.00015 -0.00238 -0.00458 -0.00100 -0.00156 116 13 H 1S 0.00000 -0.00013 -0.00031 -0.00010 -0.00006 117 2S 0.00015 -0.00238 -0.00439 -0.00106 -0.00166 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00003 0.00015 0.00000 0.00000 124 3PX 0.00000 0.00008 0.00033 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00003 0.00000 0.00015 0.00000 145 3PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 146 3PY 0.00000 0.00008 0.00000 0.00031 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.24680 7 3PX 0.00000 0.02421 8 3PY 0.00000 0.00000 0.02426 9 3PZ 0.00000 0.00000 0.00000 0.13248 10 4XX -0.00168 0.00000 0.00000 0.00000 0.00135 11 4YY -0.00212 0.00000 0.00000 0.00000 -0.00027 12 4ZZ -0.00656 0.00000 0.00000 0.00000 0.00009 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 0.00049 -0.00030 -0.00031 0.00000 -0.00024 17 2S 0.00626 0.01487 0.00154 0.00000 0.00331 18 2PX 0.03105 0.00649 0.00498 0.00000 0.00131 19 2PY 0.00401 0.00214 0.00567 0.00000 0.00088 20 2PZ 0.00000 0.00000 0.00000 0.02890 0.00000 21 3S -0.00934 0.01068 0.00053 0.00000 0.00369 22 3PX 0.00639 0.00020 0.00204 0.00000 0.00062 23 3PY 0.00226 0.00007 0.00877 0.00000 0.00008 24 3PZ 0.00000 0.00000 0.00000 0.04888 0.00000 25 4XX 0.00376 0.00058 0.00026 0.00000 0.00000 26 4YY -0.00218 -0.00133 -0.00013 0.00000 -0.00006 27 4ZZ -0.00045 -0.00046 -0.00003 0.00000 -0.00005 28 4XY 0.00014 0.00002 -0.00013 0.00000 -0.00006 29 4XZ 0.00000 0.00000 0.00000 0.00120 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00005 0.00000 31 3 C 1S -0.00002 -0.00004 -0.00006 0.00000 0.00000 32 2S -0.00039 -0.00064 0.00059 0.00000 0.00002 33 2PX -0.00489 -0.00386 0.00240 0.00000 0.00010 34 2PY 0.00050 0.00185 0.00008 0.00000 0.00003 35 2PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 36 3S 0.00136 -0.00317 0.00092 0.00000 0.00017 37 3PX -0.00152 0.00156 -0.00015 0.00000 0.00028 38 3PY -0.00135 0.00004 -0.00044 0.00000 0.00004 39 3PZ 0.00000 0.00000 0.00000 -0.00385 0.00000 40 4XX 0.00033 0.00053 -0.00011 0.00000 0.00000 41 4YY -0.00015 -0.00021 0.00001 0.00000 0.00000 42 4ZZ 0.00001 -0.00001 -0.00001 0.00000 0.00000 43 4XY 0.00000 -0.00001 -0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00011 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00006 0.00000 46 4 C 1S 0.00006 0.00007 0.00007 0.00000 0.00000 47 2S -0.00105 -0.00081 -0.00083 0.00000 0.00000 48 2PX -0.00097 0.00099 -0.00178 0.00000 0.00000 49 2PY -0.00110 -0.00159 0.00098 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00142 0.00000 51 3S -0.00778 -0.00309 -0.00205 0.00000 0.00001 52 3PX -0.00399 0.00125 -0.00179 0.00000 0.00011 53 3PY -0.00512 -0.00229 0.00162 0.00000 -0.00008 54 3PZ 0.00000 0.00000 0.00000 -0.00779 0.00000 55 4XX 0.00002 0.00010 -0.00010 0.00000 0.00000 56 4YY 0.00001 -0.00011 0.00012 0.00000 0.00000 57 4ZZ 0.00002 0.00001 0.00001 0.00000 0.00000 58 4XY -0.00001 0.00001 0.00004 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S -0.00002 -0.00005 -0.00004 0.00000 0.00000 62 2S -0.00046 0.00058 -0.00069 0.00000 0.00000 63 2PX 0.00036 0.00018 0.00220 0.00000 0.00000 64 2PY -0.00468 0.00169 -0.00208 0.00000 -0.00001 65 2PZ 0.00000 0.00000 0.00000 -0.00054 0.00000 66 3S 0.00183 0.00060 -0.00182 0.00000 -0.00009 67 3PX -0.00064 0.00059 0.00161 0.00000 0.00001 68 3PY -0.00002 -0.00045 0.00283 0.00000 -0.00019 69 3PZ 0.00000 0.00000 0.00000 -0.00212 0.00000 70 4XX -0.00015 0.00001 -0.00023 0.00000 0.00000 71 4YY 0.00032 -0.00009 0.00051 0.00000 0.00000 72 4ZZ 0.00002 -0.00001 0.00000 0.00000 0.00000 73 4XY 0.00001 -0.00004 0.00002 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00007 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 76 6 C 1S 0.00050 -0.00025 0.00003 0.00000 0.00001 77 2S 0.00631 0.00107 0.01231 0.00000 -0.00064 78 2PX 0.00392 0.00371 0.00332 0.00000 0.00006 79 2PY 0.03165 0.00391 0.00473 0.00000 -0.00150 80 2PZ 0.00000 0.00000 0.00000 0.03199 0.00000 81 3S -0.01351 -0.00063 0.00471 0.00000 -0.00154 82 3PX 0.00169 0.00836 0.00008 0.00000 -0.00005 83 3PY 0.01104 0.00188 0.00020 0.00000 -0.00154 84 3PZ 0.00000 0.00000 0.00000 0.05384 0.00000 85 4XX -0.00213 -0.00014 -0.00154 0.00000 0.00003 86 4YY 0.00365 0.00028 0.00065 0.00000 -0.00005 87 4ZZ -0.00044 -0.00001 -0.00033 0.00000 0.00001 88 4XY 0.00015 0.00002 -0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00006 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00116 0.00000 91 7 H 1S -0.00427 -0.00195 0.00089 0.00000 -0.00001 92 2S -0.01540 -0.00778 -0.00133 0.00000 -0.00051 93 8 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 94 2S 0.00014 0.00008 0.00028 0.00000 0.00000 95 9 H 1S -0.00419 0.00009 -0.00320 0.00000 0.00003 96 2S -0.01522 -0.00315 -0.01077 0.00000 0.00066 97 10 C 1S 0.00032 -0.00055 -0.00002 0.00000 -0.00002 98 2S 0.00108 0.00647 0.00324 0.00000 0.00039 99 2PX 0.01237 0.00058 -0.00253 0.00000 -0.00091 100 2PY 0.01537 0.00133 0.00030 0.00000 0.00111 101 2PZ 0.00000 0.00000 0.00000 -0.00126 0.00000 102 3S -0.00894 0.00870 0.00079 0.00000 0.00074 103 3PX 0.00883 -0.00287 -0.00282 0.00000 -0.00090 104 3PY 0.01175 0.00126 -0.00162 0.00000 0.00098 105 3PZ 0.00000 0.00000 0.00000 0.00046 0.00000 106 4XX 0.00068 -0.00032 0.00061 0.00000 0.00004 107 4YY 0.00050 0.00095 -0.00059 0.00000 -0.00021 108 4ZZ -0.00078 -0.00053 0.00019 0.00000 0.00003 109 4XY 0.00074 0.00001 0.00001 0.00000 0.00001 110 4XZ 0.00000 0.00000 0.00000 0.00069 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00048 0.00000 112 11 H 1S -0.00254 0.00088 -0.00300 0.00000 -0.00001 113 2S -0.00803 0.00175 -0.00723 0.00000 -0.00043 114 12 H 1S -0.00156 -0.00145 0.00090 -0.00146 0.00005 115 2S -0.00482 -0.00450 0.00190 -0.00575 0.00043 116 13 H 1S -0.00150 -0.00133 0.00088 -0.00155 0.00004 117 2S -0.00462 -0.00421 0.00186 -0.00611 0.00040 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 0.00005 0.00000 0.00000 0.00000 120 2PX 0.00014 0.00029 -0.00002 0.00000 0.00000 121 2PY 0.00000 0.00001 0.00001 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00051 0.00107 -0.00008 0.00000 0.00000 124 3PX 0.00160 0.00242 -0.00018 0.00000 -0.00001 125 3PY 0.00003 0.00005 0.00005 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 127 4XX 0.00000 0.00001 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 134 2S 0.00003 0.00004 0.00002 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00006 -0.00010 0.00002 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00006 -0.00011 0.00002 0.00000 0.00000 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00000 0.00002 0.00000 0.00000 141 2PX 0.00000 0.00001 0.00000 0.00000 0.00000 142 2PY 0.00013 -0.00001 0.00023 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 144 3S 0.00044 -0.00006 0.00078 0.00000 0.00000 145 3PX -0.00001 0.00001 0.00000 0.00000 0.00000 146 3PY 0.00143 -0.00012 0.00182 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00005 0.00002 -0.00007 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00003 0.00000 -0.00006 0.00004 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00003 0.00000 -0.00007 0.00004 0.00000 11 12 13 14 15 11 4YY 0.00142 12 4ZZ 0.00007 0.00085 13 4XY 0.00000 0.00000 0.00127 14 4XZ 0.00000 0.00000 0.00000 0.00075 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00068 16 2 C 1S 0.00001 0.00000 -0.00004 0.00000 0.00000 17 2S -0.00066 -0.00033 0.00047 0.00000 0.00000 18 2PX -0.00154 -0.00069 0.00093 0.00000 0.00000 19 2PY 0.00006 -0.00006 0.00109 0.00000 0.00000 20 2PZ 0.00000 0.00000 0.00000 0.00214 0.00012 21 3S -0.00173 -0.00055 0.00027 0.00000 0.00000 22 3PX -0.00133 -0.00050 0.00006 0.00000 0.00000 23 3PY -0.00006 -0.00006 0.00026 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00155 0.00011 25 4XX -0.00005 -0.00005 -0.00006 0.00000 0.00000 26 4YY 0.00003 0.00001 -0.00001 0.00000 0.00000 27 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 28 4XY 0.00000 -0.00001 -0.00014 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 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 0.00000 0.00000 0.00004 0.00000 0.00000 34 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 36 3S -0.00007 0.00001 0.00008 0.00000 0.00000 37 3PX -0.00015 -0.00002 0.00005 0.00000 0.00000 38 3PY 0.00002 0.00001 -0.00007 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00022 -0.00004 40 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 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 0.00002 0.00001 -0.00002 0.00000 0.00000 52 3PX -0.00009 0.00001 0.00002 0.00000 0.00000 53 3PY 0.00012 0.00001 0.00004 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00001 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00002 0.00000 0.00001 0.00000 0.00000 63 2PX 0.00003 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00011 0.00000 0.00004 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S 0.00019 0.00002 0.00008 0.00000 0.00000 67 3PX 0.00005 0.00001 -0.00006 0.00000 0.00000 68 3PY 0.00030 -0.00003 0.00005 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00023 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S -0.00024 0.00000 -0.00005 0.00000 0.00000 77 2S 0.00328 -0.00035 0.00047 0.00000 0.00000 78 2PX 0.00095 -0.00006 0.00110 0.00000 0.00000 79 2PY 0.00133 -0.00076 0.00097 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00011 0.00214 81 3S 0.00364 -0.00057 0.00031 0.00000 0.00000 82 3PX 0.00009 -0.00005 0.00028 0.00000 0.00000 83 3PY 0.00071 -0.00050 0.00010 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00010 0.00150 85 4XX -0.00006 0.00001 -0.00001 0.00000 0.00000 86 4YY 0.00000 -0.00005 -0.00005 0.00000 0.00000 87 4ZZ -0.00005 0.00002 -0.00001 0.00000 0.00000 88 4XY -0.00007 -0.00001 -0.00014 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00003 90 4YZ 0.00000 0.00000 0.00000 -0.00003 -0.00001 91 7 H 1S 0.00003 0.00000 0.00009 0.00000 0.00000 92 2S 0.00063 0.00008 0.00035 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S -0.00001 0.00000 0.00009 0.00000 0.00000 96 2S -0.00055 0.00009 0.00035 0.00000 0.00000 97 10 C 1S -0.00002 0.00000 -0.00010 0.00000 0.00000 98 2S 0.00041 -0.00016 0.00168 0.00000 0.00000 99 2PX 0.00132 -0.00029 0.00099 0.00000 0.00000 100 2PY -0.00095 -0.00023 0.00098 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00072 0.00062 102 3S 0.00085 -0.00039 0.00130 0.00000 0.00000 103 3PX 0.00119 -0.00041 0.00007 0.00000 0.00000 104 3PY -0.00091 -0.00029 0.00005 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00036 0.00043 106 4XX -0.00011 -0.00001 -0.00001 0.00000 0.00000 107 4YY 0.00008 -0.00001 -0.00001 0.00000 0.00000 108 4ZZ -0.00002 0.00001 -0.00001 0.00000 0.00000 109 4XY -0.00007 -0.00003 0.00005 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 -0.00007 -0.00008 111 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00001 112 11 H 1S 0.00012 0.00000 0.00001 0.00000 0.00000 113 2S 0.00097 0.00003 -0.00007 0.00000 0.00000 114 12 H 1S -0.00001 0.00000 0.00001 0.00004 0.00002 115 2S -0.00025 0.00007 -0.00005 0.00018 0.00007 116 13 H 1S -0.00001 0.00000 0.00001 0.00004 0.00002 117 2S -0.00024 0.00007 -0.00005 0.00019 0.00008 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 C 1S 2.05317 17 2S -0.01375 0.32641 18 2PX 0.00000 0.00000 0.41963 19 2PY 0.00000 0.00000 0.00000 0.41466 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.34254 21 3S -0.03348 0.22431 0.00000 0.00000 0.00000 22 3PX 0.00000 0.00000 0.08451 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.07223 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.14024 25 4XX -0.00134 -0.00232 0.00000 0.00000 0.00000 26 4YY -0.00161 0.00151 0.00000 0.00000 0.00000 27 4ZZ -0.00089 -0.01134 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 -0.00052 -0.00140 -0.00134 0.00000 32 2S -0.00053 0.01075 0.02149 0.01989 0.00000 33 2PX -0.00141 0.02037 0.01724 0.03442 0.00000 34 2PY -0.00137 0.02127 0.03577 0.01518 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.02145 36 3S 0.00049 0.00632 0.01412 0.02095 0.00000 37 3PX 0.00026 0.00736 0.00013 0.00672 0.00000 38 3PY -0.00089 0.00926 0.01251 -0.00046 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994 40 4XX -0.00004 0.00058 -0.00118 0.00171 0.00000 41 4YY -0.00003 0.00023 0.00095 -0.00120 0.00000 42 4ZZ 0.00000 -0.00033 -0.00036 -0.00041 0.00000 43 4XY -0.00020 0.00230 0.00136 0.00106 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00122 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00107 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00000 -0.00011 -0.00005 -0.00034 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00000 -0.00040 -0.00014 -0.00088 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 51 3S -0.00005 -0.00047 0.00033 -0.00451 0.00000 52 3PX -0.00008 0.00079 -0.00085 0.00212 0.00000 53 3PY -0.00002 -0.00148 0.00019 -0.00614 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00114 55 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 56 4YY 0.00000 0.00003 0.00003 0.00015 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00001 0.00000 0.00005 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00003 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00001 0.00000 -0.00003 0.00000 63 2PX 0.00000 0.00000 0.00000 -0.00002 0.00000 64 2PY 0.00000 -0.00003 -0.00002 -0.00009 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 66 3S 0.00006 -0.00105 -0.00012 -0.00192 0.00000 67 3PX 0.00001 -0.00009 -0.00036 -0.00033 0.00000 68 3PY 0.00013 -0.00165 -0.00036 -0.00001 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00140 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00011 -0.00025 -0.00014 0.00000 78 2PX 0.00000 -0.00015 -0.00025 -0.00013 0.00000 79 2PY 0.00000 -0.00025 -0.00041 -0.00023 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S -0.00005 -0.00039 -0.00084 -0.00325 0.00000 82 3PX -0.00020 0.00138 0.00224 -0.00019 0.00000 83 3PY 0.00010 -0.00210 -0.00397 -0.00268 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00113 85 4XX 0.00000 0.00002 0.00004 0.00002 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00003 0.00011 0.00005 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 91 7 H 1S -0.00198 0.03112 0.00657 0.09202 0.00000 92 2S -0.00128 0.01202 0.00435 0.06075 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00017 0.00017 0.00042 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00017 0.00048 0.00011 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00005 -0.00017 -0.00002 0.00000 99 2PX 0.00000 -0.00020 -0.00061 -0.00005 0.00000 100 2PY 0.00000 -0.00001 -0.00011 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 102 3S 0.00008 -0.00131 -0.00508 -0.00069 0.00000 103 3PX 0.00018 -0.00272 -0.00549 -0.00062 0.00000 104 3PY 0.00001 -0.00005 -0.00186 -0.00015 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 106 4XX 0.00000 0.00002 0.00009 0.00000 0.00000 107 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 -0.00001 -0.00003 -0.00001 0.00000 113 2S 0.00002 -0.00049 -0.00100 0.00033 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00012 0.00035 0.00001 -0.00016 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00012 0.00034 0.00001 -0.00017 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00005 -0.00019 -0.00001 0.00000 120 2PX 0.00000 -0.00019 -0.00066 -0.00008 0.00000 121 2PY 0.00000 -0.00002 -0.00003 -0.00001 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 123 3S 0.00008 -0.00131 -0.00568 -0.00013 0.00000 124 3PX 0.00017 -0.00246 -0.00703 -0.00088 0.00000 125 3PY 0.00001 -0.00030 0.00015 -0.00038 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 127 4XX 0.00000 0.00001 0.00006 0.00001 0.00000 128 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00001 0.00003 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 -0.00001 -0.00004 0.00000 0.00000 134 2S 0.00002 -0.00049 -0.00088 0.00021 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00012 0.00033 0.00004 -0.00017 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00012 0.00032 0.00004 -0.00017 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PY 0.00000 0.00000 0.00000 0.00002 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3S 0.27330 22 3PX 0.00000 0.07693 23 3PY 0.00000 0.00000 0.05319 24 3PZ 0.00000 0.00000 0.00000 0.17886 25 4XX -0.00286 0.00000 0.00000 0.00000 0.00118 26 4YY 0.00262 0.00000 0.00000 0.00000 -0.00030 27 4ZZ -0.00761 0.00000 0.00000 0.00000 0.00009 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 0.00029 -0.00088 -0.00033 0.00000 -0.00004 32 2S 0.00688 0.01008 0.00917 0.00000 0.00046 33 2PX 0.02413 -0.00025 0.01392 0.00000 -0.00123 34 2PY 0.01435 0.02416 -0.00047 0.00000 0.00127 35 2PZ 0.00000 0.00000 0.00000 0.03382 0.00000 36 3S -0.00926 0.00185 0.00787 0.00000 0.00102 37 3PX 0.00609 0.00190 0.00169 0.00000 -0.00003 38 3PY 0.00487 0.00528 0.00168 0.00000 0.00004 39 3PZ 0.00000 0.00000 0.00000 0.05110 0.00000 40 4XX 0.00047 -0.00043 0.00033 0.00000 0.00007 41 4YY 0.00069 0.00017 -0.00048 0.00000 -0.00018 42 4ZZ -0.00055 -0.00025 -0.00033 0.00000 -0.00001 43 4XY 0.00105 0.00000 -0.00001 0.00000 -0.00004 44 4XZ 0.00000 0.00000 0.00000 0.00084 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00082 0.00000 46 4 C 1S -0.00003 0.00007 -0.00014 0.00000 0.00000 47 2S -0.00074 -0.00100 -0.00010 0.00000 0.00000 48 2PX -0.00072 -0.00012 -0.00101 0.00000 0.00000 49 2PY -0.00322 -0.00345 -0.00035 0.00000 -0.00002 50 2PZ 0.00000 0.00000 0.00000 -0.00116 0.00000 51 3S 0.00143 -0.00157 -0.00324 0.00000 -0.00020 52 3PX 0.00084 -0.00229 0.00125 0.00000 -0.00001 53 3PY -0.00411 -0.00375 -0.00415 0.00000 -0.00036 54 3PZ 0.00000 0.00000 0.00000 -0.00571 0.00000 55 4XX -0.00008 0.00003 -0.00022 0.00000 0.00000 56 4YY 0.00032 0.00003 0.00057 0.00000 0.00000 57 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 58 4XY 0.00010 -0.00006 0.00011 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00005 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00027 0.00000 61 5 C 1S 0.00004 0.00001 0.00011 0.00000 0.00000 62 2S -0.00074 -0.00015 -0.00165 0.00000 0.00000 63 2PX -0.00011 0.00006 -0.00012 0.00000 0.00000 64 2PY -0.00170 0.00001 -0.00196 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00166 0.00000 66 3S -0.00742 -0.00057 -0.00820 0.00000 0.00002 67 3PX -0.00031 -0.00090 -0.00039 0.00000 0.00001 68 3PY -0.00509 -0.00032 0.00118 0.00000 -0.00003 69 3PZ 0.00000 0.00000 0.00000 -0.00781 0.00000 70 4XX 0.00002 0.00001 -0.00002 0.00000 0.00000 71 4YY -0.00001 -0.00003 0.00018 0.00000 0.00000 72 4ZZ 0.00001 0.00000 0.00002 0.00000 0.00000 73 4XY 0.00000 -0.00002 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 76 6 C 1S -0.00003 0.00012 -0.00019 0.00000 0.00000 77 2S -0.00076 -0.00231 0.00131 0.00000 0.00000 78 2PX -0.00291 -0.00225 -0.00002 0.00000 0.00000 79 2PY -0.00093 -0.00534 0.00247 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00122 0.00000 81 3S 0.00172 -0.00434 -0.00020 0.00000 -0.00010 82 3PX 0.00044 0.00039 0.00005 0.00000 0.00006 83 3PY -0.00339 -0.00968 0.00051 0.00000 -0.00019 84 3PZ 0.00000 0.00000 0.00000 -0.00576 0.00000 85 4XX 0.00019 0.00035 -0.00010 0.00000 0.00000 86 4YY -0.00007 -0.00017 0.00007 0.00000 0.00000 87 4ZZ -0.00001 0.00002 -0.00005 0.00000 0.00000 88 4XY 0.00022 0.00014 0.00015 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00023 0.00000 91 7 H 1S 0.03712 0.00277 0.03877 0.00000 -0.00127 92 2S 0.01928 0.00237 0.03229 0.00000 -0.00321 93 8 H 1S 0.00011 0.00011 0.00015 0.00000 0.00000 94 2S 0.00170 0.00125 0.00170 0.00000 0.00000 95 9 H 1S 0.00011 0.00026 0.00000 0.00000 0.00000 96 2S 0.00170 0.00298 0.00001 0.00000 0.00000 97 10 C 1S 0.00004 0.00000 0.00002 0.00000 0.00000 98 2S -0.00108 -0.00005 -0.00010 0.00000 0.00001 99 2PX -0.00472 0.00201 0.00138 0.00000 0.00006 100 2PY -0.00043 -0.00122 -0.00038 0.00000 0.00001 101 2PZ 0.00000 0.00000 0.00000 -0.00065 0.00000 102 3S -0.00661 -0.00384 -0.00008 0.00000 0.00009 103 3PX -0.01317 0.00250 0.00242 0.00000 0.00033 104 3PY -0.00107 -0.00314 -0.00154 0.00000 0.00003 105 3PZ 0.00000 0.00000 0.00000 0.00015 0.00000 106 4XX 0.00016 0.00046 0.00006 0.00000 0.00000 107 4YY -0.00012 -0.00012 -0.00001 0.00000 0.00000 108 4ZZ 0.00010 -0.00009 -0.00003 0.00000 0.00000 109 4XY -0.00003 -0.00001 -0.00002 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00019 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 112 11 H 1S -0.00044 0.00077 -0.00047 0.00000 0.00000 113 2S -0.00128 0.00067 -0.00112 0.00000 -0.00005 114 12 H 1S 0.00010 -0.00006 -0.00003 -0.00010 0.00000 115 2S 0.00130 0.00029 -0.00011 -0.00118 -0.00001 116 13 H 1S 0.00010 -0.00006 -0.00003 -0.00011 0.00000 117 2S 0.00129 0.00021 -0.00012 -0.00126 -0.00001 118 14 C 1S 0.00004 0.00003 -0.00001 0.00000 0.00000 119 2S -0.00107 -0.00025 0.00007 0.00000 0.00002 120 2PX -0.00487 0.00250 -0.00130 0.00000 0.00012 121 2PY -0.00027 0.00089 -0.00042 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 123 3S -0.00654 -0.00388 -0.00044 0.00000 0.00044 124 3PX -0.01334 0.00231 -0.00267 0.00000 0.00094 125 3PY -0.00081 0.00202 -0.00178 0.00000 0.00001 126 3PZ 0.00000 0.00000 0.00000 0.00010 0.00000 127 4XX -0.00002 0.00036 -0.00003 0.00000 0.00000 128 4YY -0.00003 -0.00004 0.00001 0.00000 0.00000 129 4ZZ 0.00010 -0.00013 0.00001 0.00000 0.00000 130 4XY 0.00006 0.00008 -0.00002 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00021 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 133 15 H 1S -0.00043 0.00053 -0.00022 0.00000 0.00000 134 2S -0.00130 0.00003 -0.00037 0.00000 -0.00007 135 16 H 1S 0.00010 -0.00012 0.00003 -0.00011 0.00000 136 2S 0.00130 -0.00002 0.00020 -0.00124 -0.00003 137 17 H 1S 0.00010 -0.00012 0.00003 -0.00011 0.00000 138 2S 0.00130 -0.00009 0.00019 -0.00128 -0.00003 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00001 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00001 0.00000 0.00001 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00006 0.00001 0.00027 0.00000 0.00000 145 3PX 0.00001 0.00001 0.00005 0.00000 0.00000 146 3PY 0.00020 0.00004 0.00041 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00002 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00003 0.00000 26 27 28 29 30 26 4YY 0.00178 27 4ZZ -0.00002 0.00092 28 4XY 0.00000 0.00000 0.00123 29 4XZ 0.00000 0.00000 0.00000 0.00067 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00025 31 3 C 1S -0.00003 0.00000 -0.00019 0.00000 0.00000 32 2S 0.00041 -0.00034 0.00218 0.00000 0.00000 33 2PX 0.00166 -0.00046 0.00137 0.00000 0.00000 34 2PY -0.00117 -0.00035 0.00116 0.00000 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00105 0.00093 36 3S -0.00032 -0.00046 0.00101 0.00000 0.00000 37 3PX -0.00048 -0.00025 0.00000 0.00000 0.00000 38 3PY -0.00028 -0.00024 -0.00002 0.00000 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00069 0.00056 40 4XX -0.00026 -0.00001 -0.00002 0.00000 0.00000 41 4YY 0.00009 -0.00001 -0.00005 0.00000 0.00000 42 4ZZ -0.00001 0.00002 -0.00004 0.00000 0.00000 43 4XY -0.00001 -0.00004 0.00005 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 45 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 46 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S 0.00004 0.00000 0.00000 0.00000 0.00000 48 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 49 2PY 0.00024 0.00000 0.00002 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00001 0.00002 51 3S 0.00055 -0.00001 0.00001 0.00000 0.00000 52 3PX -0.00005 -0.00002 -0.00005 0.00000 0.00000 53 3PY 0.00096 -0.00002 0.00000 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00008 0.00013 55 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 56 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S 0.00001 0.00002 0.00000 0.00000 0.00000 67 3PX -0.00004 0.00000 -0.00002 0.00000 0.00000 68 3PY 0.00014 0.00003 -0.00001 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00002 0.00000 0.00003 0.00000 0.00000 78 2PX 0.00002 0.00000 0.00005 0.00000 0.00000 79 2PY 0.00005 0.00000 0.00010 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00002 0.00000 81 3S 0.00020 -0.00001 0.00023 0.00000 0.00000 82 3PX -0.00009 -0.00005 0.00015 0.00000 0.00000 83 3PY 0.00039 0.00001 0.00018 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00024 -0.00002 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00652 -0.00070 0.00117 0.00000 0.00000 92 2S 0.00646 -0.00077 0.00028 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S -0.00003 0.00000 0.00001 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S -0.00002 0.00000 -0.00001 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00001 0.00000 0.00000 99 2PX -0.00001 0.00000 0.00004 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S -0.00004 0.00003 0.00015 0.00000 0.00000 103 3PX -0.00011 0.00005 0.00023 0.00000 0.00000 104 3PY 0.00000 0.00001 -0.00005 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00001 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00009 0.00000 -0.00003 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX -0.00001 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00021 0.00003 -0.00004 0.00000 0.00000 124 3PX -0.00044 0.00006 -0.00005 0.00000 0.00000 125 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00002 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00006 0.00000 0.00001 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 0.00000 0.00000 0.00000 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3 C 1S 2.05234 32 2S -0.01415 0.33541 33 2PX 0.00000 0.00000 0.41539 34 2PY 0.00000 0.00000 0.00000 0.42937 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.32929 36 3S -0.03076 0.20933 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.02583 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.04530 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.11759 40 4XX -0.00135 -0.00242 0.00000 0.00000 0.00000 41 4YY -0.00130 -0.00280 0.00000 0.00000 0.00000 42 4ZZ -0.00089 -0.01104 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 -0.00051 -0.00019 -0.00255 0.00000 47 2S -0.00051 0.01054 0.00250 0.03872 0.00000 48 2PX -0.00019 0.00314 -0.00038 0.00966 0.00000 49 2PY -0.00249 0.03765 0.00892 0.08420 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.02082 51 3S 0.00028 0.00574 0.00583 0.03447 0.00000 52 3PX -0.00017 0.00087 0.00915 0.00764 0.00000 53 3PY -0.00087 0.01522 0.00402 0.01617 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.03271 55 4XX 0.00001 -0.00056 0.00006 -0.00142 0.00000 56 4YY -0.00022 0.00301 0.00124 0.00113 0.00000 57 4ZZ 0.00000 -0.00034 -0.00008 -0.00072 0.00000 58 4XY -0.00005 0.00057 0.00090 0.00120 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00015 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00007 -0.00013 -0.00019 0.00000 63 2PX 0.00000 -0.00019 -0.00023 -0.00038 0.00000 64 2PY 0.00000 -0.00013 -0.00015 -0.00023 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 66 3S -0.00002 -0.00050 -0.00358 -0.00072 0.00000 67 3PX 0.00007 -0.00159 -0.00297 0.00059 0.00000 68 3PY -0.00014 0.00128 0.00126 0.00172 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00080 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00001 0.00002 0.00004 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00002 0.00003 0.00008 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00001 -0.00003 0.00000 0.00000 78 2PX 0.00000 -0.00003 -0.00009 -0.00002 0.00000 79 2PY 0.00000 0.00000 -0.00001 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S 0.00005 -0.00084 -0.00185 -0.00015 0.00000 82 3PX 0.00012 -0.00177 -0.00178 -0.00018 0.00000 83 3PY 0.00001 -0.00010 -0.00030 -0.00002 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00165 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00020 -0.00009 -0.00067 0.00000 92 2S 0.00023 -0.00351 -0.00069 -0.01096 0.00000 93 8 H 1S 0.00000 -0.00019 -0.00002 -0.00074 0.00000 94 2S 0.00023 -0.00351 -0.00078 -0.01092 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00003 0.00011 0.00004 0.00000 103 3PX 0.00000 0.00006 0.00019 0.00005 0.00000 104 3PY 0.00000 0.00002 0.00006 0.00002 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 -0.00021 -0.00131 -0.00009 0.00000 119 2S -0.00020 0.00539 0.02395 0.00169 0.00000 120 2PX -0.00139 0.02744 0.07301 0.00680 0.00000 121 2PY -0.00010 0.00182 0.00664 -0.00057 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00216 123 3S -0.00027 0.00419 0.04704 0.00343 0.00000 124 3PX -0.00189 0.02160 0.03417 0.00514 0.00000 125 3PY -0.00016 0.00132 0.00436 0.00064 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00418 127 4XX -0.00012 0.00247 0.00205 0.00078 0.00000 128 4YY 0.00000 -0.00027 -0.00066 0.00003 0.00000 129 4ZZ 0.00000 -0.00030 -0.00069 -0.00004 0.00000 130 4XY -0.00002 0.00039 0.00093 0.00058 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00124 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00007 133 15 H 1S 0.00000 -0.00013 -0.00027 -0.00025 0.00000 134 2S 0.00013 -0.00234 -0.00373 -0.00444 0.00000 135 16 H 1S 0.00000 -0.00013 -0.00042 0.00000 -0.00006 136 2S 0.00015 -0.00238 -0.00554 -0.00001 -0.00161 137 17 H 1S 0.00000 -0.00013 -0.00042 0.00000 -0.00006 138 2S 0.00015 -0.00238 -0.00548 0.00000 -0.00167 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00003 0.00003 0.00011 0.00000 145 3PX 0.00000 0.00002 0.00002 0.00005 0.00000 146 3PY 0.00000 0.00006 0.00007 0.00018 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.25019 37 3PX 0.00000 0.01378 38 3PY 0.00000 0.00000 0.03950 39 3PZ 0.00000 0.00000 0.00000 0.13170 40 4XX -0.00108 0.00000 0.00000 0.00000 0.00133 41 4YY -0.00273 0.00000 0.00000 0.00000 -0.00023 42 4ZZ -0.00657 0.00000 0.00000 0.00000 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4 C 1S 0.00052 0.00022 -0.00041 0.00000 0.00001 47 2S 0.00592 0.00094 0.01196 0.00000 -0.00057 48 2PX 0.00058 0.00744 0.00058 0.00000 0.00006 49 2PY 0.03520 -0.00035 0.00829 0.00000 -0.00128 50 2PZ 0.00000 0.00000 0.00000 0.03065 0.00000 51 3S -0.01261 0.00160 0.00235 0.00000 -0.00193 52 3PX -0.00106 0.00831 0.00122 0.00000 -0.00022 53 3PY 0.01039 -0.00005 0.00002 0.00000 -0.00143 54 3PZ 0.00000 0.00000 0.00000 0.05206 0.00000 55 4XX -0.00158 0.00001 -0.00099 0.00000 0.00002 56 4YY 0.00293 -0.00013 0.00021 0.00000 -0.00008 57 4ZZ -0.00045 -0.00004 -0.00032 0.00000 0.00001 58 4XY 0.00037 0.00008 0.00014 0.00000 -0.00001 59 4XZ 0.00000 0.00000 0.00000 0.00010 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00111 0.00000 61 5 C 1S -0.00002 -0.00013 0.00002 0.00000 0.00000 62 2S -0.00039 0.00102 -0.00087 0.00000 0.00001 63 2PX -0.00077 0.00162 0.00221 0.00000 0.00004 64 2PY -0.00363 0.00162 -0.00359 0.00000 0.00002 65 2PZ 0.00000 0.00000 0.00000 -0.00058 0.00000 66 3S 0.00159 0.00049 -0.00190 0.00000 0.00010 67 3PX -0.00337 0.00035 0.00224 0.00000 0.00022 68 3PY 0.00127 -0.00006 0.00030 0.00000 -0.00016 69 3PZ 0.00000 0.00000 0.00000 -0.00300 0.00000 70 4XX -0.00011 0.00008 -0.00017 0.00000 0.00000 71 4YY 0.00013 -0.00019 0.00025 0.00000 0.00000 72 4ZZ 0.00001 -0.00002 0.00000 0.00000 0.00000 73 4XY 0.00015 0.00006 0.00013 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00020 0.00000 75 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 76 6 C 1S 0.00006 0.00012 0.00001 0.00000 0.00000 77 2S -0.00104 -0.00142 -0.00013 0.00000 0.00000 78 2PX -0.00195 -0.00032 -0.00051 0.00000 0.00000 79 2PY -0.00016 -0.00048 -0.00042 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 -0.00144 0.00000 81 3S -0.00812 -0.00446 -0.00036 0.00000 0.00000 82 3PX -0.00880 0.00091 -0.00061 0.00000 0.00018 83 3PY -0.00065 -0.00068 -0.00153 0.00000 -0.00002 84 3PZ 0.00000 0.00000 0.00000 -0.00778 0.00000 85 4XX 0.00001 0.00016 -0.00002 0.00000 0.00000 86 4YY 0.00001 -0.00005 0.00001 0.00000 0.00000 87 4ZZ 0.00002 0.00002 0.00000 0.00000 0.00000 88 4XY 0.00000 -0.00001 -0.00003 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00424 -0.00099 -0.00012 0.00000 -0.00002 92 2S -0.01524 -0.00274 -0.00681 0.00000 -0.00053 93 8 H 1S -0.00432 0.00034 -0.00397 0.00000 0.00000 94 2S -0.01543 0.00039 -0.01519 0.00000 -0.00008 95 9 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 96 2S 0.00014 0.00037 0.00006 0.00000 0.00001 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00002 0.00000 0.00004 0.00000 0.00000 99 2PX 0.00013 0.00010 0.00018 0.00000 0.00000 100 2PY 0.00002 0.00000 0.00001 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00051 0.00028 0.00074 0.00000 0.00000 103 3PX 0.00142 0.00077 0.00149 0.00000 -0.00001 104 3PY 0.00021 0.00004 0.00010 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000 113 2S 0.00004 -0.00002 0.00006 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00006 -0.00003 -0.00005 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00006 -0.00003 -0.00006 0.00000 0.00000 118 14 C 1S 0.00032 -0.00067 0.00009 0.00000 -0.00012 119 2S 0.00107 0.00978 -0.00011 0.00000 0.00240 120 2PX 0.02506 0.00590 -0.00160 0.00000 0.00106 121 2PY 0.00257 0.00014 -0.00486 0.00000 0.00066 122 2PZ 0.00000 0.00000 0.00000 -0.00120 0.00000 123 3S -0.00925 0.01034 -0.00104 0.00000 0.00431 124 3PX 0.01824 0.00200 -0.00159 0.00000 0.00124 125 3PY 0.00201 0.00016 -0.00685 0.00000 0.00038 126 3PZ 0.00000 0.00000 0.00000 0.00087 0.00000 127 4XX 0.00267 0.00028 0.00017 0.00000 0.00004 128 4YY -0.00093 0.00001 -0.00015 0.00000 -0.00006 129 4ZZ -0.00078 -0.00049 0.00016 0.00000 0.00002 130 4XY 0.00017 0.00005 0.00032 0.00000 -0.00004 131 4XZ 0.00000 0.00000 0.00000 0.00115 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 133 15 H 1S -0.00253 0.00077 -0.00291 0.00000 -0.00001 134 2S -0.00799 0.00107 -0.00662 0.00000 -0.00042 135 16 H 1S -0.00154 -0.00046 -0.00003 -0.00147 0.00005 136 2S -0.00477 -0.00241 -0.00006 -0.00590 0.00015 137 17 H 1S -0.00151 -0.00044 0.00000 -0.00152 0.00005 138 2S -0.00466 -0.00235 -0.00001 -0.00610 0.00014 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00002 -0.00002 0.00006 0.00000 0.00000 141 2PX 0.00005 -0.00002 0.00017 0.00000 0.00000 142 2PY 0.00008 -0.00004 0.00017 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00050 -0.00029 0.00121 0.00000 0.00000 145 3PX 0.00061 -0.00010 0.00122 0.00000 0.00000 146 3PY 0.00097 -0.00038 0.00146 0.00000 -0.00001 147 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00001 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00002 0.00000 0.00000 155 2S 0.00004 -0.00002 0.00005 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00006 0.00003 -0.00011 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00006 0.00003 -0.00011 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00121 42 4ZZ 0.00008 0.00085 43 4XY 0.00000 0.00000 0.00141 44 4XZ 0.00000 0.00000 0.00000 0.00068 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00074 46 4 C 1S -0.00023 0.00000 -0.00005 0.00000 0.00000 47 2S 0.00304 -0.00034 0.00067 0.00000 0.00000 48 2PX 0.00093 -0.00005 0.00086 0.00000 0.00000 49 2PY 0.00090 -0.00076 0.00141 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00019 0.00200 51 3S 0.00410 -0.00057 0.00022 0.00000 0.00000 52 3PX 0.00041 -0.00001 0.00013 0.00000 0.00000 53 3PY 0.00071 -0.00051 0.00006 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00011 0.00147 55 4XX -0.00004 0.00001 0.00000 0.00000 0.00000 56 4YY 0.00006 -0.00005 -0.00010 0.00000 0.00000 57 4ZZ -0.00006 0.00002 -0.00001 0.00000 0.00000 58 4XY -0.00009 -0.00001 -0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00003 60 4YZ 0.00000 0.00000 0.00000 0.00003 -0.00002 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00002 0.00000 0.00000 63 2PX 0.00000 0.00000 0.00009 0.00000 0.00000 64 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00002 66 3S -0.00009 0.00002 0.00017 0.00000 0.00000 67 3PX -0.00012 0.00002 0.00011 0.00000 0.00000 68 3PY 0.00005 -0.00003 0.00007 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00020 70 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 71 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 72 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00002 0.00002 -0.00001 0.00000 0.00000 82 3PX -0.00002 0.00002 -0.00001 0.00000 0.00000 83 3PY 0.00001 0.00000 -0.00002 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00012 0.00000 0.00001 0.00000 0.00000 92 2S 0.00108 0.00008 -0.00008 0.00000 0.00000 93 8 H 1S 0.00008 0.00000 0.00003 0.00000 0.00000 94 2S 0.00035 0.00008 0.00018 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 119 2S -0.00034 -0.00016 0.00042 0.00000 0.00000 120 2PX -0.00081 -0.00050 0.00093 0.00000 0.00000 121 2PY 0.00003 -0.00002 0.00065 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00128 0.00006 123 3S -0.00174 -0.00039 0.00032 0.00000 0.00000 124 3PX -0.00166 -0.00068 0.00018 0.00000 0.00000 125 3PY -0.00021 -0.00002 0.00053 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00072 0.00007 127 4XX -0.00005 -0.00004 -0.00004 0.00000 0.00000 128 4YY 0.00002 0.00000 -0.00001 0.00000 0.00000 129 4ZZ 0.00000 0.00001 -0.00002 0.00000 0.00000 130 4XY 0.00000 -0.00001 -0.00007 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 -0.00017 -0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00002 0.00000 133 15 H 1S 0.00003 0.00000 0.00009 0.00000 0.00000 134 2S 0.00058 0.00003 0.00031 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 136 2S -0.00003 0.00007 0.00000 0.00026 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00006 0.00000 138 2S -0.00003 0.00007 0.00000 0.00026 0.00000 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4 C 1S 2.05311 47 2S -0.01366 0.32508 48 2PX 0.00000 0.00000 0.41615 49 2PY 0.00000 0.00000 0.00000 0.41821 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.34458 51 3S -0.03393 0.22737 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.08079 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07835 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13964 55 4XX -0.00148 -0.00032 0.00000 0.00000 0.00000 56 4YY -0.00148 -0.00041 0.00000 0.00000 0.00000 57 4ZZ -0.00089 -0.01135 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00000 -0.00053 -0.00254 -0.00020 0.00000 62 2S -0.00053 0.01083 0.03817 0.00316 0.00000 63 2PX -0.00259 0.03928 0.08419 0.00965 0.00000 64 2PY -0.00019 0.00255 0.00892 -0.00032 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.02150 66 3S 0.00047 0.00666 0.03422 0.00063 0.00000 67 3PX -0.00094 0.01659 0.00791 0.00280 0.00000 68 3PY 0.00029 0.00036 -0.00007 0.00833 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.03019 70 4XX -0.00023 0.00302 0.00075 0.00094 0.00000 71 4YY 0.00001 -0.00061 -0.00128 0.00007 0.00000 72 4ZZ 0.00000 -0.00033 -0.00073 -0.00004 0.00000 73 4XY -0.00006 0.00069 0.00141 0.00084 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00213 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 -0.00011 -0.00039 0.00000 0.00000 78 2PX 0.00000 -0.00035 -0.00088 0.00000 0.00000 79 2PY 0.00000 -0.00005 -0.00013 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 81 3S -0.00005 -0.00040 -0.00309 -0.00092 0.00000 82 3PX -0.00017 0.00027 -0.00037 -0.00122 0.00000 83 3PY 0.00007 -0.00088 -0.00334 0.00009 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00118 85 4XX 0.00000 0.00004 0.00023 -0.00001 0.00000 86 4YY 0.00000 0.00000 -0.00002 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00002 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00016 -0.00001 0.00060 0.00000 93 8 H 1S -0.00197 0.03082 0.04903 0.04942 0.00000 94 2S -0.00130 0.01186 0.03260 0.03276 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00017 0.00060 -0.00001 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00001 0.00000 104 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 -0.00005 -0.00011 -0.00009 0.00000 120 2PX 0.00000 -0.00010 -0.00016 -0.00032 0.00000 121 2PY 0.00000 -0.00011 -0.00017 -0.00011 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 123 3S 0.00008 -0.00124 -0.00340 -0.00254 0.00000 124 3PX 0.00011 -0.00134 -0.00209 -0.00402 0.00000 125 3PY 0.00005 -0.00098 -0.00030 -0.00042 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00073 127 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 128 4YY 0.00000 0.00001 0.00002 0.00002 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00001 0.00002 0.00005 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00013 0.00017 0.00027 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 -0.00014 -0.00008 -0.00016 -0.00030 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 -0.00013 -0.00007 -0.00015 -0.00031 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00005 -0.00008 -0.00011 0.00000 141 2PX 0.00000 -0.00012 -0.00009 -0.00022 0.00000 142 2PY 0.00000 -0.00010 -0.00032 -0.00014 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 144 3S 0.00008 -0.00135 -0.00229 -0.00347 0.00000 145 3PX 0.00010 -0.00164 -0.00034 -0.00198 0.00000 146 3PY 0.00009 -0.00117 -0.00418 -0.00162 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00006 148 4XX 0.00000 0.00000 0.00001 0.00001 0.00000 149 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00001 0.00005 0.00003 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 154 19 H 1S 0.00000 -0.00001 -0.00001 -0.00003 0.00000 155 2S 0.00002 -0.00049 -0.00046 -0.00020 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00012 0.00021 0.00016 -0.00017 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00012 0.00020 0.00016 -0.00018 51 52 53 54 55 51 3S 0.28614 52 3PX 0.00000 0.06356 53 3PY 0.00000 0.00000 0.06517 54 3PZ 0.00000 0.00000 0.00000 0.17612 55 4XX -0.00025 0.00000 0.00000 0.00000 0.00108 56 4YY 0.00017 0.00000 0.00000 0.00000 -0.00017 57 4ZZ -0.00780 0.00000 0.00000 0.00000 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 5 C 1S 0.00036 -0.00103 -0.00025 0.00000 -0.00022 62 2S 0.00626 0.01804 0.00171 0.00000 0.00304 63 2PX 0.03138 0.01636 0.00831 0.00000 0.00113 64 2PY 0.00504 0.00233 0.01128 0.00000 0.00118 65 2PZ 0.00000 0.00000 0.00000 0.03340 0.00000 66 3S -0.01005 0.01258 -0.00023 0.00000 0.00292 67 3PX 0.01080 0.00038 0.00273 0.00000 0.00048 68 3PY 0.00063 -0.00020 0.00927 0.00000 -0.00014 69 3PZ 0.00000 0.00000 0.00000 0.05067 0.00000 70 4XX 0.00381 0.00033 0.00031 0.00000 0.00006 71 4YY -0.00181 -0.00108 -0.00019 0.00000 -0.00008 72 4ZZ -0.00054 -0.00058 -0.00002 0.00000 -0.00005 73 4XY 0.00025 0.00007 0.00009 0.00000 -0.00009 74 4XZ 0.00000 0.00000 0.00000 0.00155 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00011 0.00000 76 6 C 1S -0.00003 0.00001 -0.00008 0.00000 0.00000 77 2S -0.00069 -0.00189 0.00086 0.00000 0.00003 78 2PX -0.00398 -0.00602 0.00228 0.00000 0.00014 79 2PY 0.00023 -0.00034 -0.00098 0.00000 0.00003 80 2PZ 0.00000 0.00000 0.00000 -0.00120 0.00000 81 3S 0.00195 -0.00478 0.00061 0.00000 0.00033 82 3PX -0.00172 -0.00392 0.00120 0.00000 0.00059 83 3PY -0.00093 -0.00354 -0.00229 0.00000 0.00005 84 3PZ 0.00000 0.00000 0.00000 -0.00580 0.00000 85 4XX 0.00047 0.00089 -0.00007 0.00000 0.00000 86 4YY -0.00016 -0.00031 -0.00001 0.00000 0.00000 87 4ZZ -0.00001 -0.00001 -0.00002 0.00000 0.00000 88 4XY 0.00002 0.00000 -0.00006 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00013 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00008 0.00000 91 7 H 1S 0.00013 -0.00002 0.00032 0.00000 0.00000 92 2S 0.00189 -0.00018 0.00351 0.00000 0.00000 93 8 H 1S 0.03960 0.02223 0.01848 0.00000 0.00087 94 2S 0.02417 0.01891 0.01498 0.00000 0.00118 95 9 H 1S 0.00010 0.00029 -0.00002 0.00000 0.00000 96 2S 0.00159 0.00329 -0.00021 0.00000 -0.00001 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 100 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00007 0.00010 0.00018 0.00000 0.00000 103 3PX 0.00011 -0.00002 0.00027 0.00000 0.00000 104 3PY 0.00012 0.00020 0.00006 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00002 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00003 0.00000 118 14 C 1S 0.00004 0.00010 0.00004 0.00000 0.00000 119 2S -0.00122 -0.00090 -0.00049 0.00000 0.00001 120 2PX -0.00339 0.00109 -0.00372 0.00000 0.00002 121 2PY -0.00217 0.00083 0.00008 0.00000 0.00002 122 2PZ 0.00000 0.00000 0.00000 -0.00067 0.00000 123 3S -0.00769 -0.00391 -0.00525 0.00000 0.00027 124 3PX -0.00969 0.00078 -0.00852 0.00000 0.00033 125 3PY -0.00452 0.00273 0.00057 0.00000 0.00017 126 3PZ 0.00000 0.00000 0.00000 -0.00280 0.00000 127 4XX -0.00017 0.00000 -0.00015 0.00000 0.00000 128 4YY 0.00024 0.00008 0.00011 0.00000 0.00000 129 4ZZ 0.00002 -0.00006 0.00007 0.00000 0.00000 130 4XY 0.00004 0.00013 0.00006 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 133 15 H 1S 0.00009 -0.00003 0.00004 0.00000 0.00000 134 2S 0.00151 0.00038 0.00103 0.00000 -0.00001 135 16 H 1S 0.00000 -0.00034 0.00021 -0.00032 0.00000 136 2S 0.00036 -0.00117 0.00056 -0.00139 0.00000 137 17 H 1S 0.00001 -0.00033 0.00020 -0.00033 0.00000 138 2S 0.00039 -0.00113 0.00055 -0.00144 0.00000 139 18 C 1S 0.00004 -0.00002 0.00004 0.00000 0.00000 140 2S -0.00105 0.00007 -0.00032 0.00000 0.00000 141 2PX -0.00242 0.00085 0.00200 0.00000 0.00000 142 2PY -0.00264 -0.00280 0.00135 0.00000 -0.00001 143 2PZ 0.00000 0.00000 0.00000 -0.00066 0.00000 144 3S -0.00648 -0.00255 -0.00221 0.00000 -0.00025 145 3PX -0.00691 0.00122 0.00334 0.00000 -0.00009 146 3PY -0.00704 -0.00677 0.00135 0.00000 -0.00030 147 3PZ 0.00000 0.00000 0.00000 0.00012 0.00000 148 4XX 0.00009 0.00015 0.00010 0.00000 0.00000 149 4YY -0.00017 -0.00008 0.00003 0.00000 0.00000 150 4ZZ 0.00009 -0.00001 -0.00010 0.00000 0.00000 151 4XY 0.00007 0.00005 0.00012 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00009 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 154 19 H 1S -0.00043 0.00041 -0.00011 0.00000 0.00000 155 2S -0.00118 0.00053 -0.00098 0.00000 0.00001 156 20 H 1S 0.00010 0.00002 -0.00010 -0.00010 0.00000 157 2S 0.00128 0.00041 -0.00017 -0.00121 0.00001 158 21 H 1S 0.00010 0.00002 -0.00010 -0.00011 0.00000 159 2S 0.00125 0.00040 -0.00019 -0.00128 0.00001 56 57 58 59 60 56 4YY 0.00111 57 4ZZ 0.00003 0.00092 58 4XY 0.00000 0.00000 0.00173 59 4XZ 0.00000 0.00000 0.00000 0.00046 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00046 61 5 C 1S 0.00001 0.00000 -0.00005 0.00000 0.00000 62 2S -0.00058 -0.00034 0.00058 0.00000 0.00000 63 2PX -0.00149 -0.00072 0.00117 0.00000 0.00000 64 2PY 0.00006 -0.00008 0.00093 0.00000 0.00000 65 2PZ 0.00000 0.00000 0.00000 0.00180 0.00016 66 3S -0.00161 -0.00044 0.00035 0.00000 0.00000 67 3PX -0.00120 -0.00045 0.00007 0.00000 0.00000 68 3PY 0.00002 -0.00003 0.00000 0.00000 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00114 0.00012 70 4XX -0.00004 -0.00005 -0.00010 0.00000 0.00000 71 4YY 0.00002 0.00001 -0.00001 0.00000 0.00000 72 4ZZ 0.00001 0.00002 -0.00001 0.00000 0.00000 73 4XY 0.00000 -0.00001 -0.00012 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 75 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 76 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 77 2S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2PX -0.00001 0.00000 0.00005 0.00000 0.00000 79 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00003 0.00000 81 3S -0.00010 -0.00001 0.00011 0.00000 0.00000 82 3PX -0.00023 -0.00006 0.00013 0.00000 0.00000 83 3PY 0.00003 0.00001 -0.00009 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00025 -0.00005 85 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 86 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 87 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S -0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00091 -0.00071 0.00465 0.00000 0.00000 94 2S 0.00131 -0.00079 0.00112 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00001 0.00000 0.00000 120 2PX -0.00002 0.00000 0.00006 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00003 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00026 0.00003 0.00017 0.00000 0.00000 124 3PX -0.00036 0.00004 0.00022 0.00000 0.00000 125 3PY -0.00004 0.00001 0.00008 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00003 0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00001 0.00000 -0.00001 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00001 0.00000 -0.00002 0.00000 -0.00001 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00001 0.00000 -0.00002 0.00000 -0.00001 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00001 0.00000 0.00001 0.00000 0.00000 141 2PX 0.00002 0.00000 0.00003 0.00000 0.00000 142 2PY 0.00002 0.00000 0.00006 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00026 0.00003 0.00018 0.00000 0.00000 145 3PX 0.00019 0.00002 0.00013 0.00000 0.00000 146 3PY 0.00031 0.00004 0.00020 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00001 0.00001 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00003 0.00000 -0.00004 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 61 62 63 64 65 61 5 C 1S 2.05236 62 2S -0.01416 0.33554 63 2PX 0.00000 0.00000 0.42909 64 2PY 0.00000 0.00000 0.00000 0.41562 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.32841 66 3S -0.03072 0.20902 0.00000 0.00000 0.00000 67 3PX 0.00000 0.00000 0.04798 0.00000 0.00000 68 3PY 0.00000 0.00000 0.00000 0.02256 0.00000 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.11785 70 4XX -0.00130 -0.00279 0.00000 0.00000 0.00000 71 4YY -0.00135 -0.00243 0.00000 0.00000 0.00000 72 4ZZ -0.00089 -0.01106 0.00000 0.00000 0.00000 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00000 -0.00051 -0.00135 -0.00139 0.00000 77 2S -0.00051 0.01062 0.02120 0.02021 0.00000 78 2PX -0.00132 0.01962 0.01529 0.03416 0.00000 79 2PY -0.00137 0.02111 0.03555 0.01721 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.02086 81 3S 0.00035 0.00510 0.01294 0.02520 0.00000 82 3PX -0.00033 0.00838 -0.00041 0.01531 0.00000 83 3PY -0.00078 0.00826 0.02357 -0.00050 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.03229 85 4XX -0.00003 0.00040 -0.00118 0.00166 0.00000 86 4YY -0.00004 0.00046 0.00127 -0.00121 0.00000 87 4ZZ 0.00000 -0.00034 -0.00034 -0.00045 0.00000 88 4XY -0.00019 0.00213 0.00110 0.00140 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00092 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00101 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 0.00000 0.00000 0.00000 93 8 H 1S 0.00000 -0.00020 -0.00074 -0.00002 0.00000 94 2S 0.00023 -0.00354 -0.01093 -0.00072 0.00000 95 9 H 1S 0.00000 -0.00019 -0.00066 -0.00009 0.00000 96 2S 0.00023 -0.00356 -0.01108 -0.00064 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00003 0.00004 0.00011 0.00000 103 3PX 0.00000 0.00002 0.00003 0.00009 0.00000 104 3PY 0.00000 0.00005 0.00003 0.00015 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00003 0.00011 0.00003 0.00000 124 3PX 0.00000 0.00006 0.00020 0.00007 0.00000 125 3PY 0.00000 0.00001 0.00000 0.00002 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 C 1S 0.00000 -0.00020 -0.00010 -0.00131 0.00000 140 2S -0.00020 0.00538 0.00175 0.02388 0.00000 141 2PX -0.00010 0.00211 -0.00061 0.00726 0.00000 142 2PY -0.00138 0.02712 0.00709 0.07212 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00216 144 3S -0.00028 0.00429 0.00332 0.04693 0.00000 145 3PX -0.00012 0.00178 -0.00015 0.00612 0.00000 146 3PY -0.00194 0.02116 0.00532 0.03289 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00406 148 4XX 0.00000 -0.00027 0.00003 -0.00066 0.00000 149 4YY -0.00012 0.00246 0.00082 0.00196 0.00000 150 4ZZ 0.00000 -0.00030 -0.00006 -0.00067 0.00000 151 4XY -0.00002 0.00041 0.00056 0.00100 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00010 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00120 154 19 H 1S 0.00000 -0.00013 -0.00003 -0.00049 0.00000 155 2S 0.00014 -0.00235 -0.00069 -0.00746 0.00000 156 20 H 1S 0.00000 -0.00013 -0.00011 -0.00031 -0.00005 157 2S 0.00015 -0.00238 -0.00180 -0.00377 -0.00158 158 21 H 1S 0.00000 -0.00013 -0.00011 -0.00031 -0.00006 159 2S 0.00015 -0.00238 -0.00169 -0.00379 -0.00166 66 67 68 69 70 66 3S 0.24284 67 3PX 0.00000 0.02988 68 3PY 0.00000 0.00000 0.01341 69 3PZ 0.00000 0.00000 0.00000 0.13273 70 4XX -0.00253 0.00000 0.00000 0.00000 0.00118 71 4YY -0.00126 0.00000 0.00000 0.00000 -0.00023 72 4ZZ -0.00655 0.00000 0.00000 0.00000 0.00009 73 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 6 C 1S 0.00050 -0.00060 0.00038 0.00000 -0.00003 77 2S 0.00627 0.00695 0.00627 0.00000 0.00028 78 2PX 0.02110 -0.00057 0.00749 0.00000 -0.00120 79 2PY 0.01443 0.00900 0.00016 0.00000 0.00110 80 2PZ 0.00000 0.00000 0.00000 0.03094 0.00000 81 3S -0.01372 0.00045 0.00392 0.00000 0.00110 82 3PX 0.00810 0.00115 0.00212 0.00000 -0.00040 83 3PY 0.00356 0.00647 0.00130 0.00000 0.00041 84 3PZ 0.00000 0.00000 0.00000 0.05168 0.00000 85 4XX -0.00033 -0.00053 -0.00057 0.00000 0.00009 86 4YY 0.00101 0.00040 0.00002 0.00000 -0.00018 87 4ZZ -0.00043 -0.00015 -0.00020 0.00000 -0.00001 88 4XY 0.00099 -0.00002 0.00000 0.00000 -0.00004 89 4XZ 0.00000 0.00000 0.00000 0.00057 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00065 0.00000 91 7 H 1S 0.00001 0.00000 0.00000 0.00000 0.00000 92 2S 0.00015 -0.00001 0.00029 0.00000 0.00000 93 8 H 1S -0.00413 -0.00096 0.00052 0.00000 0.00009 94 2S -0.01512 -0.00877 0.00074 0.00000 0.00038 95 9 H 1S -0.00422 -0.00179 -0.00122 0.00000 0.00012 96 2S -0.01539 -0.01019 -0.00314 0.00000 0.00109 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00001 0.00003 -0.00001 0.00000 0.00000 99 2PX 0.00003 0.00001 0.00001 0.00000 0.00000 100 2PY 0.00010 0.00013 0.00006 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 102 3S 0.00044 0.00053 0.00016 0.00000 0.00000 103 3PX 0.00035 0.00010 0.00018 0.00000 0.00000 104 3PY 0.00106 0.00094 0.00043 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00005 -0.00003 -0.00002 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00003 -0.00001 -0.00004 0.00004 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00004 -0.00002 -0.00004 0.00004 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00002 0.00004 -0.00002 0.00000 0.00000 120 2PX 0.00009 0.00016 -0.00003 0.00000 0.00000 121 2PY 0.00004 0.00011 -0.00002 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 123 3S 0.00044 0.00105 -0.00026 0.00000 0.00000 124 3PX 0.00109 0.00152 -0.00027 0.00000 0.00000 125 3PY 0.00037 0.00066 -0.00008 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 -0.00021 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 -0.00001 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S -0.00005 -0.00009 0.00003 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S -0.00003 -0.00005 -0.00001 0.00005 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S -0.00004 -0.00005 -0.00001 0.00005 0.00000 139 18 C 1S 0.00032 -0.00017 -0.00041 0.00000 0.00000 140 2S 0.00107 0.00143 0.00837 0.00000 -0.00035 141 2PX 0.00115 -0.00582 -0.00042 0.00000 0.00003 142 2PY 0.02668 0.00134 0.00483 0.00000 -0.00087 143 2PZ 0.00000 0.00000 0.00000 -0.00127 0.00000 144 3S -0.00856 0.00232 0.00744 0.00000 -0.00178 145 3PX 0.00078 -0.00790 -0.00052 0.00000 -0.00026 146 3PY 0.02007 0.00124 0.00159 0.00000 -0.00164 147 3PZ 0.00000 0.00000 0.00000 0.00057 0.00000 148 4XX -0.00084 -0.00005 -0.00016 0.00000 0.00001 149 4YY 0.00257 0.00034 0.00014 0.00000 -0.00006 150 4ZZ -0.00078 -0.00020 -0.00015 0.00000 0.00001 151 4XY 0.00021 0.00033 0.00006 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00014 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00104 0.00000 154 19 H 1S -0.00253 -0.00091 -0.00121 0.00000 -0.00001 155 2S -0.00805 -0.00199 -0.00357 0.00000 -0.00006 156 20 H 1S -0.00156 -0.00117 0.00063 -0.00147 0.00001 157 2S -0.00483 -0.00319 0.00060 -0.00585 0.00025 158 21 H 1S -0.00152 -0.00108 0.00062 -0.00154 0.00001 159 2S -0.00468 -0.00296 0.00055 -0.00612 0.00024 71 72 73 74 75 71 4YY 0.00138 72 4ZZ 0.00007 0.00086 73 4XY 0.00000 0.00000 0.00140 74 4XZ 0.00000 0.00000 0.00000 0.00081 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00064 76 6 C 1S -0.00004 0.00000 -0.00020 0.00000 0.00000 77 2S 0.00058 -0.00034 0.00226 0.00000 0.00000 78 2PX 0.00173 -0.00042 0.00115 0.00000 0.00000 79 2PY -0.00118 -0.00039 0.00132 0.00000 0.00000 80 2PZ 0.00000 0.00000 0.00000 0.00104 0.00119 81 3S 0.00026 -0.00056 0.00106 0.00000 0.00000 82 3PX 0.00023 -0.00031 -0.00001 0.00000 0.00000 83 3PY -0.00059 -0.00023 0.00000 0.00000 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00079 0.00080 85 4XX -0.00026 -0.00001 -0.00002 0.00000 0.00000 86 4YY 0.00007 -0.00001 -0.00003 0.00000 0.00000 87 4ZZ 0.00000 0.00002 -0.00004 0.00000 0.00000 88 4XY -0.00002 -0.00004 0.00005 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 90 4YZ 0.00000 0.00000 0.00000 -0.00007 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00001 0.00000 0.00000 0.00000 0.00000 93 8 H 1S -0.00001 0.00000 0.00003 0.00000 0.00000 94 2S -0.00008 0.00008 0.00018 0.00000 0.00000 95 9 H 1S -0.00002 0.00000 0.00001 0.00000 0.00000 96 2S -0.00054 0.00008 -0.00009 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 0.00000 0.00000 0.00000 0.00000 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX -0.00001 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 C 1S -0.00012 0.00000 -0.00003 0.00000 0.00000 140 2S 0.00240 -0.00016 0.00043 0.00000 0.00000 141 2PX 0.00083 -0.00005 0.00062 0.00000 0.00000 142 2PY 0.00099 -0.00048 0.00093 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00012 0.00122 144 3S 0.00434 -0.00040 0.00033 0.00000 0.00000 145 3PX 0.00063 -0.00008 0.00044 0.00000 0.00000 146 3PY 0.00112 -0.00062 0.00017 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00004 0.00075 148 4XX -0.00001 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00006 -0.00004 -0.00006 0.00000 0.00000 150 4ZZ -0.00002 0.00001 0.00001 0.00000 0.00000 151 4XY -0.00007 -0.00001 -0.00009 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00001 -0.00005 153 4YZ 0.00000 0.00000 0.00000 -0.00001 -0.00011 154 19 H 1S 0.00009 0.00000 0.00003 0.00000 0.00000 155 2S 0.00035 0.00003 0.00018 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00004 0.00001 0.00005 157 2S -0.00024 0.00007 0.00012 0.00006 0.00020 158 21 H 1S 0.00000 0.00000 0.00003 0.00001 0.00005 159 2S -0.00023 0.00007 0.00011 0.00006 0.00021 76 77 78 79 80 76 6 C 1S 2.05305 77 2S -0.01356 0.32377 78 2PX 0.00000 0.00000 0.41447 79 2PY 0.00000 0.00000 0.00000 0.41987 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.34672 81 3S -0.03438 0.23057 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.07075 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.09062 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.13900 85 4XX -0.00161 0.00141 0.00000 0.00000 0.00000 86 4YY -0.00136 -0.00207 0.00000 0.00000 0.00000 87 4ZZ -0.00089 -0.01135 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00016 0.00012 0.00047 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00016 0.00042 0.00016 0.00000 95 9 H 1S -0.00196 0.03048 0.09165 0.00664 0.00000 96 2S -0.00130 0.01165 0.06124 0.00443 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00005 -0.00002 -0.00018 0.00000 99 2PX 0.00000 -0.00001 0.00000 -0.00012 0.00000 100 2PY 0.00000 -0.00020 -0.00004 -0.00062 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 102 3S 0.00008 -0.00128 -0.00065 -0.00528 0.00000 103 3PX 0.00003 -0.00027 0.00008 -0.00213 0.00000 104 3PY 0.00014 -0.00209 -0.00010 -0.00466 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00076 106 4XX 0.00000 0.00000 0.00000 -0.00001 0.00000 107 4YY 0.00000 0.00002 0.00000 0.00011 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S 0.00000 0.00013 0.00001 0.00043 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 115 2S 0.00001 -0.00015 0.00004 -0.00028 -0.00031 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S 0.00000 -0.00013 0.00004 -0.00024 -0.00032 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00001 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 -0.00005 -0.00001 -0.00019 0.00000 141 2PX 0.00000 -0.00002 0.00000 -0.00002 0.00000 142 2PY 0.00000 -0.00019 -0.00008 -0.00067 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00004 144 3S 0.00008 -0.00129 -0.00019 -0.00571 0.00000 145 3PX 0.00000 -0.00007 -0.00014 0.00076 0.00000 146 3PY 0.00017 -0.00230 -0.00088 -0.00653 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00076 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00001 0.00001 0.00006 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00001 0.00000 0.00003 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00013 0.00006 0.00038 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 157 2S 0.00001 -0.00014 0.00000 -0.00024 -0.00030 158 21 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000 159 2S 0.00000 -0.00013 0.00000 -0.00021 -0.00031 81 82 83 84 85 81 3S 0.29957 82 3PX 0.00000 0.05176 83 3PY 0.00000 0.00000 0.07601 84 3PZ 0.00000 0.00000 0.00000 0.17329 85 4XX 0.00330 0.00000 0.00000 0.00000 0.00178 86 4YY -0.00321 0.00000 0.00000 0.00000 -0.00029 87 4ZZ -0.00799 0.00000 0.00000 0.00000 -0.00003 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00012 0.00001 0.00030 0.00000 0.00000 92 2S 0.00178 0.00003 0.00338 0.00000 -0.00002 93 8 H 1S 0.00012 0.00018 0.00014 0.00000 0.00000 94 2S 0.00178 0.00193 0.00153 0.00000 -0.00003 95 9 H 1S 0.04223 0.03717 0.00267 0.00000 0.00649 96 2S 0.02932 0.03095 0.00215 0.00000 0.00654 97 10 C 1S 0.00004 0.00003 0.00012 0.00000 0.00000 98 2S -0.00121 -0.00022 -0.00124 0.00000 0.00000 99 2PX -0.00068 -0.00039 -0.00142 0.00000 0.00000 100 2PY -0.00484 0.00114 -0.00134 0.00000 -0.00001 101 2PZ 0.00000 0.00000 0.00000 -0.00068 0.00000 102 3S -0.00755 -0.00037 -0.00949 0.00000 -0.00004 103 3PX -0.00228 -0.00128 -0.00406 0.00000 -0.00002 104 3PY -0.01170 0.00218 -0.00210 0.00000 -0.00006 105 3PZ 0.00000 0.00000 0.00000 -0.00285 0.00000 106 4XX -0.00007 -0.00001 -0.00023 0.00000 0.00000 107 4YY 0.00024 0.00007 0.00043 0.00000 0.00000 108 4ZZ 0.00001 -0.00004 0.00005 0.00000 0.00000 109 4XY -0.00007 -0.00002 -0.00001 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00005 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00012 0.00000 112 11 H 1S 0.00009 -0.00001 0.00003 0.00000 0.00000 113 2S 0.00149 0.00000 0.00148 0.00000 0.00000 114 12 H 1S -0.00001 -0.00028 0.00017 -0.00033 0.00000 115 2S 0.00032 -0.00086 0.00035 -0.00140 0.00003 116 13 H 1S 0.00001 -0.00026 0.00014 -0.00033 0.00000 117 2S 0.00042 -0.00083 0.00029 -0.00149 0.00002 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00001 0.00001 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00008 0.00025 0.00003 0.00000 0.00000 124 3PX 0.00024 0.00035 0.00008 0.00000 0.00000 125 3PY 0.00002 0.00006 0.00001 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 -0.00001 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00002 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00003 0.00000 139 18 C 1S 0.00004 0.00000 0.00015 0.00000 0.00000 140 2S -0.00121 0.00000 -0.00143 0.00000 0.00000 141 2PX -0.00012 -0.00040 0.00046 0.00000 0.00000 142 2PY -0.00539 -0.00158 -0.00036 0.00000 -0.00002 143 2PZ 0.00000 0.00000 0.00000 -0.00066 0.00000 144 3S -0.00758 -0.00085 -0.00858 0.00000 -0.00020 145 3PX 0.00014 -0.00156 0.00182 0.00000 0.00002 146 3PY -0.01416 -0.00313 -0.00205 0.00000 -0.00043 147 3PZ 0.00000 0.00000 0.00000 -0.00283 0.00000 148 4XX 0.00007 0.00001 -0.00012 0.00000 0.00000 149 4YY -0.00004 -0.00004 0.00032 0.00000 0.00000 150 4ZZ 0.00001 0.00003 -0.00002 0.00000 0.00000 151 4XY 0.00007 -0.00002 0.00010 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00018 0.00000 154 19 H 1S 0.00009 0.00003 -0.00001 0.00000 0.00000 155 2S 0.00148 0.00031 0.00117 0.00000 0.00001 156 20 H 1S -0.00001 -0.00001 -0.00011 -0.00032 0.00000 157 2S 0.00033 -0.00002 -0.00056 -0.00133 0.00002 158 21 H 1S 0.00001 0.00000 -0.00013 -0.00032 0.00000 159 2S 0.00041 -0.00001 -0.00062 -0.00140 0.00002 86 87 88 89 90 86 4YY 0.00113 87 4ZZ 0.00009 0.00093 88 4XY 0.00000 0.00000 0.00123 89 4XZ 0.00000 0.00000 0.00000 0.00026 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00065 91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 92 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00001 0.00000 0.00000 95 9 H 1S -0.00120 -0.00072 0.00116 0.00000 0.00000 96 2S -0.00314 -0.00082 0.00028 0.00000 0.00000 97 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00001 0.00000 0.00001 0.00000 0.00000 99 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 100 2PY 0.00006 0.00000 0.00004 0.00000 0.00000 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00007 0.00003 0.00015 0.00000 0.00000 103 3PX 0.00005 0.00001 -0.00006 0.00000 0.00000 104 3PY 0.00030 0.00004 0.00020 0.00000 0.00000 105 3PZ 0.00000 0.00000 0.00000 0.00001 0.00004 106 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 113 2S -0.00001 0.00000 0.00000 0.00000 0.00000 114 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 115 2S -0.00002 0.00000 -0.00002 0.00000 -0.00002 116 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2S -0.00002 0.00000 -0.00002 0.00000 -0.00002 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00002 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00013 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00043 0.00003 -0.00004 0.00000 0.00000 145 3PX -0.00003 0.00000 -0.00001 0.00000 0.00000 146 3PY 0.00091 0.00006 -0.00005 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S -0.00002 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S -0.00004 0.00000 0.00000 0.00000 -0.00001 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S -0.00004 0.00000 0.00000 0.00000 -0.00001 91 92 93 94 95 91 7 H 1S 0.21836 92 2S 0.11792 0.17461 93 8 H 1S 0.00000 0.00000 0.21792 94 2S 0.00000 -0.00019 0.11831 0.17636 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.21747 96 2S 0.00000 -0.00019 0.00000 -0.00019 0.11879 97 10 C 1S 0.00000 0.00001 0.00000 0.00000 0.00000 98 2S -0.00001 -0.00031 0.00000 0.00000 -0.00001 99 2PX -0.00003 -0.00111 0.00000 0.00000 0.00000 100 2PY 0.00000 0.00014 0.00000 0.00000 -0.00002 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S -0.00059 -0.00353 0.00000 0.00001 -0.00054 103 3PX -0.00104 -0.00421 0.00000 0.00000 0.00005 104 3PY -0.00003 0.00027 0.00000 0.00000 -0.00055 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00000 -0.00008 0.00000 0.00000 0.00000 107 4YY 0.00000 0.00004 0.00000 0.00000 0.00000 108 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00001 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 0.00069 0.00000 0.00000 0.00000 113 2S 0.00065 0.00595 0.00000 0.00000 0.00001 114 12 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 115 2S 0.00001 0.00009 0.00000 0.00000 0.00011 116 13 H 1S 0.00000 0.00001 0.00000 0.00000 0.00000 117 2S 0.00001 0.00010 0.00000 0.00000 0.00010 118 14 C 1S 0.00000 0.00001 0.00000 0.00001 0.00000 119 2S -0.00001 -0.00031 -0.00001 -0.00031 0.00000 120 2PX -0.00002 -0.00123 -0.00001 -0.00068 0.00000 121 2PY -0.00001 0.00025 -0.00002 -0.00025 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S -0.00059 -0.00361 -0.00052 -0.00340 0.00000 124 3PX -0.00063 -0.00390 -0.00025 -0.00222 0.00000 125 3PY -0.00046 -0.00013 -0.00024 -0.00006 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 -0.00008 0.00000 -0.00001 0.00000 128 4YY 0.00000 0.00007 0.00000 0.00001 0.00000 129 4ZZ 0.00000 0.00001 0.00000 0.00002 0.00000 130 4XY 0.00000 -0.00002 0.00000 -0.00005 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00069 0.00000 0.00000 0.00000 134 2S 0.00065 0.00598 0.00001 0.00001 0.00000 135 16 H 1S 0.00000 0.00001 0.00000 0.00020 0.00000 136 2S 0.00001 0.00009 0.00011 0.00188 0.00000 137 17 H 1S 0.00000 0.00001 0.00000 0.00018 0.00000 138 2S 0.00001 0.00010 0.00010 0.00178 0.00000 139 18 C 1S 0.00000 0.00000 0.00000 0.00001 0.00000 140 2S 0.00000 0.00000 -0.00001 -0.00031 -0.00001 141 2PX 0.00000 0.00000 -0.00002 -0.00037 0.00000 142 2PY 0.00000 0.00000 -0.00001 -0.00059 -0.00002 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 -0.00061 -0.00361 -0.00054 145 3PX 0.00000 0.00000 -0.00098 -0.00238 0.00006 146 3PY 0.00000 0.00001 -0.00012 -0.00157 -0.00055 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00002 0.00000 149 4YY 0.00000 0.00000 0.00000 -0.00001 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00001 0.00000 151 4XY 0.00000 0.00000 0.00000 -0.00005 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00068 0.00000 155 2S 0.00000 0.00000 0.00066 0.00598 0.00001 156 20 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 157 2S 0.00000 0.00000 0.00001 0.00009 0.00011 158 21 H 1S 0.00000 0.00000 0.00000 0.00001 0.00000 159 2S 0.00000 0.00000 0.00001 0.00010 0.00010 96 97 98 99 100 96 2S 0.17834 97 10 C 1S 0.00001 2.05060 98 2S -0.00031 -0.01151 0.29891 99 2PX 0.00016 0.00000 0.00000 0.39898 100 2PY -0.00109 0.00000 0.00000 0.00000 0.39631 101 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S -0.00347 -0.03423 0.23551 0.00000 0.00000 103 3PX 0.00058 0.00000 0.00000 0.11740 0.00000 104 3PY -0.00284 0.00000 0.00000 0.00000 0.11142 105 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4XX 0.00004 -0.00141 -0.00126 0.00000 0.00000 107 4YY -0.00010 -0.00140 -0.00137 0.00000 0.00000 108 4ZZ 0.00002 -0.00147 0.00014 0.00000 0.00000 109 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00000 -0.00170 0.02782 0.01622 0.08147 113 2S 0.00001 -0.00063 0.01135 0.00921 0.05098 114 12 H 1S 0.00020 -0.00167 0.02739 0.03448 0.00087 115 2S 0.00190 -0.00065 0.01165 0.02112 0.00056 116 13 H 1S 0.00018 -0.00166 0.02736 0.03159 0.00051 117 2S 0.00174 -0.00065 0.01165 0.01931 0.00033 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00001 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00001 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 C 1S 0.00001 0.00000 0.00000 0.00000 0.00000 140 2S -0.00031 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00038 0.00000 0.00000 0.00000 0.00000 142 2PY -0.00130 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S -0.00339 0.00000 0.00000 0.00000 0.00000 145 3PX 0.00167 0.00000 0.00000 0.00000 0.00000 146 3PY -0.00386 0.00000 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00007 0.00000 0.00000 0.00000 0.00000 149 4YY -0.00010 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00002 0.00000 0.00000 0.00000 0.00000 151 4XY -0.00003 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00001 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00020 0.00000 0.00000 0.00000 0.00000 157 2S 0.00188 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00018 0.00000 0.00000 0.00000 0.00000 159 2S 0.00176 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 2PZ 0.40323 102 3S 0.00000 0.33169 103 3PX 0.00000 0.00000 0.11063 104 3PY 0.00000 0.00000 0.00000 0.09918 105 3PZ 0.10835 0.00000 0.00000 0.00000 0.09122 106 4XX 0.00000 -0.00041 0.00000 0.00000 0.00000 107 4YY 0.00000 -0.00044 0.00000 0.00000 0.00000 108 4ZZ 0.00000 -0.00038 0.00000 0.00000 0.00000 109 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S 0.00003 0.03147 0.01018 0.05564 0.00002 113 2S 0.00002 0.00157 0.00839 0.05428 0.00002 114 12 H 1S 0.06129 0.02999 0.02467 0.00049 0.04043 115 2S 0.03843 0.00373 0.02366 0.00047 0.03871 116 13 H 1S 0.06448 0.02992 0.02269 0.00027 0.04264 117 2S 0.04043 0.00371 0.02174 0.00027 0.04087 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 -0.00002 -0.00004 -0.00001 0.00000 124 3PX 0.00000 -0.00005 -0.00011 -0.00002 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 -0.00002 -0.00001 -0.00004 0.00000 145 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PY 0.00000 -0.00005 -0.00002 -0.00009 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4XX 0.00052 107 4YY -0.00010 0.00156 108 4ZZ 0.00009 -0.00026 0.00112 109 4XY 0.00000 0.00000 0.00000 0.00101 110 4XZ 0.00000 0.00000 0.00000 0.00000 0.00167 111 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 11 H 1S -0.00075 0.00497 -0.00081 0.00220 0.00000 113 2S -0.00156 0.00479 -0.00210 0.00043 0.00000 114 12 H 1S 0.00029 -0.00090 0.00243 0.00007 0.00371 115 2S 0.00060 -0.00232 0.00240 0.00001 0.00084 116 13 H 1S 0.00012 -0.00090 0.00278 0.00004 0.00359 117 2S 0.00035 -0.00233 0.00269 0.00000 0.00081 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 4YZ 0.00021 112 11 H 1S 0.00000 0.21234 113 2S 0.00000 0.10567 0.13688 114 12 H 1S 0.00005 -0.00041 -0.00580 0.21150 115 2S 0.00001 -0.00613 -0.01574 0.10667 0.14000 116 13 H 1S 0.00003 -0.00041 -0.00581 -0.00042 -0.00661 117 2S 0.00000 -0.00615 -0.01582 -0.00662 -0.01953 118 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 119 2S 0.00000 0.00000 0.00000 0.00000 0.00000 120 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 0.00000 0.00000 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 128 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 129 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 134 2S 0.00000 0.00000 0.00000 0.00000 0.00000 135 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 136 2S 0.00000 0.00000 0.00000 0.00000 0.00000 137 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 138 2S 0.00000 0.00000 0.00000 0.00000 0.00000 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 13 H 1S 0.21148 117 2S 0.10669 0.14005 118 14 C 1S 0.00000 0.00000 2.05060 119 2S 0.00000 0.00000 -0.01151 0.29893 120 2PX 0.00000 0.00000 0.00000 0.00000 0.38946 121 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 122 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 123 3S 0.00000 0.00000 -0.03422 0.23549 0.00000 124 3PX 0.00000 0.00000 0.00000 0.00000 0.11787 125 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 126 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00134 -0.00271 0.00000 128 4YY 0.00000 0.00000 -0.00147 0.00008 0.00000 129 4ZZ 0.00000 0.00000 -0.00147 0.00014 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00000 0.00000 -0.00170 0.02783 0.00108 134 2S 0.00000 0.00000 -0.00063 0.01137 0.00091 135 16 H 1S 0.00000 0.00000 -0.00167 0.02738 0.02101 136 2S 0.00000 0.00000 -0.00065 0.01165 0.01279 137 17 H 1S 0.00000 0.00000 -0.00166 0.02737 0.02047 138 2S 0.00000 0.00000 -0.00065 0.01165 0.01244 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 2PY 0.40588 122 2PZ 0.00000 0.40321 123 3S 0.00000 0.00000 0.33185 124 3PX 0.00000 0.00000 0.00000 0.11524 125 3PY 0.11103 0.00000 0.00000 0.00000 0.09478 126 3PZ 0.00000 0.10823 0.00000 0.00000 0.00000 127 4XX 0.00000 0.00000 -0.00037 0.00000 0.00000 128 4YY 0.00000 0.00000 -0.00047 0.00000 0.00000 129 4ZZ 0.00000 0.00000 -0.00038 0.00000 0.00000 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.09664 0.00001 0.03144 0.00097 0.06488 134 2S 0.05929 0.00001 0.00154 0.00134 0.06134 135 16 H 1S 0.01360 0.06201 0.02995 0.01541 0.00925 136 2S 0.00842 0.03891 0.00372 0.01476 0.00888 137 17 H 1S 0.01235 0.06376 0.02992 0.01505 0.00841 138 2S 0.00765 0.04001 0.00371 0.01438 0.00809 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 -0.00002 -0.00003 -0.00001 145 3PX 0.00000 0.00000 -0.00001 -0.00003 -0.00002 146 3PY 0.00000 0.00000 -0.00003 -0.00005 -0.00002 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 3PZ 0.09100 127 4XX 0.00000 0.00105 128 4YY 0.00000 -0.00019 0.00161 129 4ZZ 0.00000 -0.00003 -0.00013 0.00112 130 4XY 0.00000 0.00000 0.00000 0.00000 0.00062 131 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 132 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 15 H 1S 0.00001 -0.00097 0.00717 -0.00081 0.00022 134 2S 0.00001 -0.00236 0.00596 -0.00210 0.00006 135 16 H 1S 0.04086 -0.00052 -0.00062 0.00251 0.00056 136 2S 0.03913 -0.00055 -0.00134 0.00246 0.00012 137 17 H 1S 0.04206 -0.00054 -0.00065 0.00270 0.00049 138 2S 0.04031 -0.00059 -0.00143 0.00262 0.00010 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 134 135 131 4XZ 0.00135 132 4YZ 0.00000 0.00054 133 15 H 1S 0.00000 0.00000 0.21234 134 2S 0.00000 0.00000 0.10568 0.13688 135 16 H 1S 0.00240 0.00133 -0.00041 -0.00580 0.21151 136 2S 0.00056 0.00027 -0.00613 -0.01574 0.10677 137 17 H 1S 0.00241 0.00124 -0.00041 -0.00581 -0.00042 138 2S 0.00057 0.00026 -0.00614 -0.01580 -0.00665 139 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 140 2S 0.00000 0.00000 0.00000 0.00000 0.00000 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 0.00000 0.00000 0.00000 145 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 149 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 150 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 155 2S 0.00000 0.00000 0.00000 0.00000 0.00000 156 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 157 2S 0.00000 0.00000 0.00000 0.00000 0.00000 158 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 159 2S 0.00000 0.00000 0.00000 0.00000 0.00000 136 137 138 139 140 136 2S 0.14036 137 17 H 1S -0.00664 0.21150 138 2S -0.01970 0.10678 0.14040 139 18 C 1S 0.00000 0.00000 0.00000 2.05060 140 2S 0.00000 0.00000 0.00000 -0.01151 0.29892 141 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 142 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 143 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 144 3S 0.00000 0.00000 0.00000 -0.03424 0.23549 145 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 146 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 -0.00148 0.00012 149 4YY 0.00000 0.00000 0.00000 -0.00133 -0.00275 150 4ZZ 0.00000 0.00000 0.00000 -0.00147 0.00014 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.00000 0.00000 0.00000 -0.00170 0.02783 155 2S 0.00000 0.00000 0.00000 -0.00063 0.01138 156 20 H 1S 0.00000 0.00000 0.00000 -0.00167 0.02738 157 2S 0.00000 0.00000 0.00000 -0.00065 0.01164 158 21 H 1S 0.00000 0.00000 0.00000 -0.00166 0.02736 159 2S 0.00000 0.00000 0.00000 -0.00064 0.01163 141 142 143 144 145 141 2PX 0.40714 142 2PY 0.00000 0.38816 143 2PZ 0.00000 0.00000 0.40318 144 3S 0.00000 0.00000 0.00000 0.33117 145 3PX 0.11394 0.00000 0.00000 0.00000 0.10021 146 3PY 0.00000 0.11473 0.00000 0.00000 0.00000 147 3PZ 0.00000 0.00000 0.10833 0.00000 0.00000 148 4XX 0.00000 0.00000 0.00000 -0.00046 0.00000 149 4YY 0.00000 0.00000 0.00000 -0.00040 0.00000 150 4ZZ 0.00000 0.00000 0.00000 -0.00037 0.00000 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.06374 0.03397 0.00002 0.03147 0.04195 155 2S 0.03825 0.02195 0.00001 0.00163 0.03826 156 20 H 1S 0.03056 0.00444 0.06162 0.03002 0.02143 157 2S 0.01879 0.00267 0.03865 0.00378 0.02056 158 21 H 1S 0.02778 0.00467 0.06413 0.02997 0.01954 159 2S 0.01707 0.00279 0.04023 0.00379 0.01876 146 147 148 149 150 146 3PY 0.10919 147 3PZ 0.00000 0.09121 148 4XX 0.00000 0.00000 0.00064 149 4YY 0.00000 0.00000 -0.00005 0.00113 150 4ZZ 0.00000 0.00000 0.00005 -0.00021 0.00112 151 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 152 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 153 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 154 19 H 1S 0.02386 0.00001 0.00248 0.00012 -0.00081 155 2S 0.02441 0.00001 0.00238 0.00046 -0.00210 156 20 H 1S 0.00348 0.04065 0.00014 -0.00094 0.00247 157 2S 0.00333 0.03892 0.00016 -0.00196 0.00243 158 21 H 1S 0.00364 0.04238 -0.00001 -0.00094 0.00274 159 2S 0.00347 0.04061 -0.00006 -0.00194 0.00266 151 152 153 154 155 151 4XY 0.00121 152 4XZ 0.00000 0.00127 153 4YZ 0.00000 0.00000 0.00061 154 19 H 1S 0.00382 0.00000 0.00000 0.21234 155 2S 0.00082 0.00000 0.00000 0.10569 0.13693 156 20 H 1S 0.00024 0.00317 0.00057 -0.00041 -0.00580 157 2S 0.00006 0.00069 0.00014 -0.00613 -0.01575 158 21 H 1S 0.00023 0.00301 0.00062 -0.00041 -0.00581 159 2S 0.00006 0.00066 0.00016 -0.00615 -0.01581 156 157 158 159 156 20 H 1S 0.21149 157 2S 0.10671 0.14021 158 21 H 1S -0.00042 -0.00662 0.21147 159 2S -0.00663 -0.01961 0.10672 0.14023 Gross orbital populations: 1 1 1 C 1S 1.99194 2 2S 0.71459 3 2PX 0.75175 4 2PY 0.75304 5 2PZ 0.56002 6 3S 0.45462 7 3PX 0.10634 8 3PY 0.08499 9 3PZ 0.38557 10 4XX 0.00211 11 4YY 0.00246 12 4ZZ -0.02348 13 4XY 0.01303 14 4XZ 0.00627 15 4YZ 0.00586 16 2 C 1S 1.99192 17 2S 0.70755 18 2PX 0.75772 19 2PY 0.73940 20 2PZ 0.58407 21 3S 0.53551 22 3PX 0.22577 23 3PY 0.23778 24 3PZ 0.45996 25 4XX 0.00177 26 4YY 0.01274 27 4ZZ -0.02446 28 4XY 0.01160 29 4XZ 0.00571 30 4YZ 0.00210 31 3 C 1S 1.99194 32 2S 0.71454 33 2PX 0.73832 34 2PY 0.76661 35 2PZ 0.56050 36 3S 0.45430 37 3PX 0.10263 38 3PY 0.08717 39 3PZ 0.38433 40 4XX 0.00267 41 4YY 0.00108 42 4ZZ -0.02347 43 4XY 0.01380 44 4XZ 0.00569 45 4YZ 0.00639 46 4 C 1S 1.99191 47 2S 0.70596 48 2PX 0.74758 49 2PY 0.74995 50 2PZ 0.58637 51 3S 0.54553 52 3PX 0.22851 53 3PY 0.22186 54 3PZ 0.45518 55 4XX 0.00573 56 4YY 0.00567 57 4ZZ -0.02451 58 4XY 0.01483 59 4XZ 0.00390 60 4YZ 0.00386 61 5 C 1S 1.99194 62 2S 0.71468 63 2PX 0.76669 64 2PY 0.73796 65 2PZ 0.55953 66 3S 0.45477 67 3PX 0.09854 68 3PY 0.09534 69 3PZ 0.38642 70 4XX 0.00098 71 4YY 0.00278 72 4ZZ -0.02350 73 4XY 0.01384 74 4XZ 0.00680 75 4YZ 0.00542 76 6 C 1S 1.99190 77 2S 0.70440 78 2PX 0.73935 79 2PY 0.75843 80 2PZ 0.58880 81 3S 0.55566 82 3PX 0.23012 83 3PY 0.20778 84 3PZ 0.45027 85 4XX 0.01265 86 4YY 0.00210 87 4ZZ -0.02455 88 4XY 0.01158 89 4XZ 0.00213 90 4YZ 0.00558 91 7 H 1S 0.53482 92 2S 0.35496 93 8 H 1S 0.53428 94 2S 0.35582 95 9 H 1S 0.53374 96 2S 0.35679 97 10 C 1S 1.99188 98 2S 0.67667 99 2PX 0.71202 100 2PY 0.70801 101 2PZ 0.71711 102 3S 0.64300 103 3PX 0.35035 104 3PY 0.33898 105 3PZ 0.36400 106 4XX -0.00096 107 4YY 0.00381 108 4ZZ 0.00454 109 4XY 0.00805 110 4XZ 0.01210 111 4YZ 0.00154 112 11 H 1S 0.52712 113 2S 0.31996 114 12 H 1S 0.52413 115 2S 0.31602 116 13 H 1S 0.52400 117 2S 0.31569 118 14 C 1S 1.99188 119 2S 0.67670 120 2PX 0.69961 121 2PY 0.72051 122 2PZ 0.71704 123 3S 0.64290 124 3PX 0.32414 125 3PY 0.36534 126 3PZ 0.36393 127 4XX -0.00096 128 4YY 0.00699 129 4ZZ 0.00453 130 4XY 0.00487 131 4XZ 0.00989 132 4YZ 0.00379 133 15 H 1S 0.52712 134 2S 0.32004 135 16 H 1S 0.52410 136 2S 0.31607 137 17 H 1S 0.52403 138 2S 0.31588 139 18 C 1S 1.99188 140 2S 0.67669 141 2PX 0.72242 142 2PY 0.69766 143 2PZ 0.71702 144 3S 0.64289 145 3PX 0.37056 146 3PY 0.31815 147 3PZ 0.36401 148 4XX 0.00237 149 4YY -0.00073 150 4ZZ 0.00453 151 4XY 0.00925 152 4XZ 0.00910 153 4YZ 0.00455 154 19 H 1S 0.52714 155 2S 0.32017 156 20 H 1S 0.52411 157 2S 0.31609 158 21 H 1S 0.52400 159 2S 0.31583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.640666 0.535434 -0.017473 -0.046488 -0.004992 0.529989 2 C 0.535434 5.044680 0.542391 -0.043971 -0.044733 -0.042880 3 C -0.017473 0.542391 4.648976 0.521131 -0.011223 -0.048161 4 C -0.046488 -0.043971 0.521131 5.063180 0.544943 -0.041724 5 C -0.004992 -0.044733 -0.011223 0.544943 4.630759 0.523014 6 C 0.529989 -0.042880 -0.048161 -0.041724 0.523014 5.082514 7 H -0.045032 0.344649 -0.045382 0.006379 0.000437 0.006355 8 H 0.000506 0.005752 -0.053477 0.350122 -0.042979 0.006401 9 H -0.051802 0.005795 0.000577 0.005780 -0.051296 0.355925 10 C 0.337937 -0.046930 0.006667 0.001138 0.004859 -0.066815 11 H -0.028580 -0.003059 0.000099 -0.000011 -0.000112 0.003628 12 H -0.026149 0.000519 -0.000161 0.000020 -0.000039 -0.002758 13 H -0.025978 0.000302 -0.000165 0.000021 -0.000055 -0.002747 14 C 0.006541 -0.047757 0.337427 -0.065245 0.005204 0.001163 15 H 0.000112 -0.002941 -0.028629 0.003574 -0.000118 -0.000011 16 H -0.000159 0.000445 -0.026095 -0.002808 -0.000046 0.000020 17 H -0.000164 0.000305 -0.026027 -0.002777 -0.000045 0.000021 18 C 0.004967 0.001111 0.006259 -0.048884 0.339689 -0.065853 19 H -0.000109 -0.000012 0.000086 -0.002946 -0.028648 0.003618 20 H -0.000046 0.000021 -0.000158 0.000524 -0.026273 -0.002742 21 H -0.000063 0.000022 -0.000157 0.000367 -0.026159 -0.002742 7 8 9 10 11 12 1 C -0.045032 0.000506 -0.051802 0.337937 -0.028580 -0.026149 2 C 0.344649 0.005752 0.005795 -0.046930 -0.003059 0.000519 3 C -0.045382 -0.053477 0.000577 0.006667 0.000099 -0.000161 4 C 0.006379 0.350122 0.005780 0.001138 -0.000011 0.000020 5 C 0.000437 -0.042979 -0.051296 0.004859 -0.000112 -0.000039 6 C 0.006355 0.006401 0.355925 -0.066815 0.003628 -0.002758 7 H 0.628804 -0.000192 -0.000195 -0.010460 0.007276 0.000110 8 H -0.000192 0.630905 -0.000199 0.000013 0.000000 0.000000 9 H -0.000195 -0.000199 0.633395 -0.008067 0.000021 0.002212 10 C -0.010460 0.000013 -0.008067 5.224215 0.363537 0.362815 11 H 0.007276 0.000000 0.000021 0.363537 0.560563 -0.028075 12 H 0.000110 0.000000 0.002212 0.362815 -0.028075 0.564840 13 H 0.000125 0.000000 0.002018 0.362642 -0.028200 -0.033184 14 C -0.010660 -0.007988 0.000014 -0.000244 -0.000004 0.000003 15 H 0.007316 0.000018 0.000000 -0.000004 -0.000001 0.000000 16 H 0.000113 0.002187 0.000000 0.000003 0.000000 0.000000 17 H 0.000123 0.002070 0.000000 0.000003 0.000000 0.000000 18 C 0.000012 -0.010583 -0.007890 -0.000218 0.000002 0.000001 19 H 0.000000 0.007321 0.000019 0.000002 0.000000 0.000000 20 H 0.000000 0.000110 0.002188 0.000001 0.000000 0.000002 21 H 0.000000 0.000120 0.002042 0.000002 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.025978 0.006541 0.000112 -0.000159 -0.000164 0.004967 2 C 0.000302 -0.047757 -0.002941 0.000445 0.000305 0.001111 3 C -0.000165 0.337427 -0.028629 -0.026095 -0.026027 0.006259 4 C 0.000021 -0.065245 0.003574 -0.002808 -0.002777 -0.048884 5 C -0.000055 0.005204 -0.000118 -0.000046 -0.000045 0.339689 6 C -0.002747 0.001163 -0.000011 0.000020 0.000021 -0.065853 7 H 0.000125 -0.010660 0.007316 0.000113 0.000123 0.000012 8 H 0.000000 -0.007988 0.000018 0.002187 0.002070 -0.010583 9 H 0.002018 0.000014 0.000000 0.000000 0.000000 -0.007890 10 C 0.362642 -0.000244 -0.000004 0.000003 0.000003 -0.000218 11 H -0.028200 -0.000004 -0.000001 0.000000 0.000000 0.000002 12 H -0.033184 0.000003 0.000000 0.000000 0.000000 0.000001 13 H 0.564908 0.000003 0.000000 0.000000 0.000000 0.000002 14 C 0.000003 5.224292 0.363499 0.362605 0.362515 -0.000229 15 H 0.000000 0.363499 0.560577 -0.028077 -0.028157 0.000002 16 H 0.000000 0.362605 -0.028077 0.565399 -0.033413 0.000000 17 H 0.000000 0.362515 -0.028157 -0.033413 0.565464 0.000000 18 C 0.000002 -0.000229 0.000002 0.000000 0.000000 5.222835 19 H 0.000000 -0.000005 0.000000 -0.000001 0.000000 0.363597 20 H -0.000004 0.000003 0.000000 0.000000 0.000000 0.362808 21 H 0.000001 0.000003 0.000000 0.000000 0.000000 0.362710 19 20 21 1 C -0.000109 -0.000046 -0.000063 2 C -0.000012 0.000021 0.000022 3 C 0.000086 -0.000158 -0.000157 4 C -0.002946 0.000524 0.000367 5 C -0.028648 -0.026273 -0.026159 6 C 0.003618 -0.002742 -0.002742 7 H 0.000000 0.000000 0.000000 8 H 0.007321 0.000110 0.000120 9 H 0.000019 0.002188 0.002042 10 C 0.000002 0.000001 0.000002 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000002 -0.000004 13 H 0.000000 -0.000004 0.000001 14 C -0.000005 0.000003 0.000003 15 H 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 C 0.363597 0.362808 0.362710 19 H 0.560649 -0.028086 -0.028175 20 H -0.028086 0.565124 -0.033275 21 H -0.028175 -0.033275 0.565143 Mulliken atomic charges: 1 1 C 0.190883 2 C -0.249143 3 C 0.193494 4 C -0.242326 5 C 0.187814 6 C -0.236214 7 H 0.110219 8 H 0.109892 9 H 0.109466 10 C -0.531095 11 H 0.152916 12 H 0.159850 13 H 0.160313 14 C -0.531139 15 H 0.152840 16 H 0.159829 17 H 0.160082 18 C -0.530340 19 H 0.152691 20 H 0.159805 21 H 0.160164 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.190883 2 C -0.138923 3 C 0.193494 4 C -0.132434 5 C 0.187814 6 C -0.126748 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.058017 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.058389 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.057680 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.121344 2 C -0.135898 3 C 0.132684 4 C -0.130697 5 C 0.109311 6 C -0.126057 7 H 0.004382 8 H 0.005181 9 H 0.005936 10 C 0.090373 11 H -0.016801 12 H -0.033847 13 H -0.034882 14 C 0.090221 15 H -0.017008 16 H -0.034260 17 H -0.034883 18 C 0.089746 19 H -0.016958 20 H -0.033563 21 H -0.034325 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.121344 2 C -0.131516 3 C 0.132684 4 C -0.125516 5 C 0.109311 6 C -0.120122 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.004843 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.004070 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.004900 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1372.9816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0588 Z= 0.0008 Tot= 0.0849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7668 YY= -51.2020 ZZ= -57.3226 XY= 0.0042 XZ= 0.0063 YZ= 0.0087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3303 YY= 1.8951 ZZ= -4.2254 XY= 0.0042 XZ= 0.0063 YZ= 0.0087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0285 YYY= -0.7237 ZZZ= 0.0130 XYY= 0.1622 XXY= 0.5505 XXZ= -0.0074 XZZ= -0.7715 YZZ= 0.7607 YYZ= 0.0019 XYZ= -0.0392 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.6097 YYYY= -883.1479 ZZZZ= -79.0955 XXXY= 2.2189 XXXZ= -0.1385 YYYX= -2.1422 YYYZ= -0.1901 ZZZX= 0.0371 ZZZY= 0.0191 XXYY= -295.5939 XXZZ= -160.0801 YYZZ= -166.6456 XXYZ= -0.0967 YYXZ= -0.0704 ZZXY= 0.0178 N-N= 4.182426117916D+02 E-N=-1.646273570768D+03 KE= 3.466967411612D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.18808 15.88167 2 (A)--O -10.18775 15.88160 3 (A)--O -10.18738 15.88153 4 (A)--O -10.17836 15.88203 5 (A)--O -10.17826 15.88203 6 (A)--O -10.17813 15.88204 7 (A)--O -10.17352 15.88053 8 (A)--O -10.17309 15.88045 9 (A)--O -10.17262 15.88036 10 (A)--O -0.84930 1.47006 11 (A)--O -0.77120 1.47698 12 (A)--O -0.77118 1.47758 13 (A)--O -0.69390 1.34893 14 (A)--O -0.67140 1.49480 15 (A)--O -0.67122 1.49381 16 (A)--O -0.56416 1.45589 17 (A)--O -0.56391 1.45809 18 (A)--O -0.48840 1.04432 19 (A)--O -0.46722 1.19042 20 (A)--O -0.42391 1.40229 21 (A)--O -0.42020 0.90556 22 (A)--O -0.40727 0.94706 23 (A)--O -0.40696 0.94963 24 (A)--O -0.39677 1.19147 25 (A)--O -0.39562 1.18082 26 (A)--O -0.38967 1.17764 27 (A)--O -0.38673 1.16884 28 (A)--O -0.35786 1.26512 29 (A)--O -0.32613 1.48387 30 (A)--O -0.32583 1.01999 31 (A)--O -0.32506 1.48681 32 (A)--O -0.22853 1.15474 33 (A)--O -0.22595 1.17141 34 (A)--V 0.00589 1.30958 35 (A)--V 0.01462 1.38520 36 (A)--V 0.10016 0.91848 37 (A)--V 0.12376 0.95909 38 (A)--V 0.12400 0.96422 39 (A)--V 0.13348 1.22698 40 (A)--V 0.13842 1.08143 41 (A)--V 0.14601 0.99606 42 (A)--V 0.15829 1.12490 43 (A)--V 0.16985 0.94990 44 (A)--V 0.18128 0.94152 45 (A)--V 0.18797 1.12210 46 (A)--V 0.19363 1.05026 47 (A)--V 0.19712 1.21770 48 (A)--V 0.22528 1.42764 49 (A)--V 0.25456 1.68533 50 (A)--V 0.25745 1.62861 51 (A)--V 0.26336 1.58161 52 (A)--V 0.33468 1.57932 53 (A)--V 0.34218 1.64689 54 (A)--V 0.38132 1.87245 55 (A)--V 0.38792 1.89183 56 (A)--V 0.41214 1.31265 57 (A)--V 0.49232 2.14708 58 (A)--V 0.51398 1.83374 59 (A)--V 0.54691 1.80392 60 (A)--V 0.55673 2.11945 61 (A)--V 0.56207 2.53232 62 (A)--V 0.56293 2.44576 63 (A)--V 0.56719 1.79029 64 (A)--V 0.58392 1.85294 65 (A)--V 0.58944 2.03240 66 (A)--V 0.60344 1.89581 67 (A)--V 0.60530 2.00064 68 (A)--V 0.63142 2.37141 69 (A)--V 0.65604 2.09324 70 (A)--V 0.68677 2.09365 71 (A)--V 0.69688 2.02815 72 (A)--V 0.71483 2.04348 73 (A)--V 0.73276 2.37542 74 (A)--V 0.74957 2.19512 75 (A)--V 0.75293 2.36885 76 (A)--V 0.75911 2.31604 77 (A)--V 0.78090 2.18428 78 (A)--V 0.79515 2.27853 79 (A)--V 0.79673 3.07515 80 (A)--V 0.85156 2.58949 81 (A)--V 0.85648 2.59273 82 (A)--V 0.86058 2.52347 83 (A)--V 0.87344 2.49261 84 (A)--V 0.88702 2.51860 85 (A)--V 0.89784 2.53066 86 (A)--V 0.90748 2.46418 87 (A)--V 0.91827 2.44620 88 (A)--V 0.92556 2.59256 89 (A)--V 0.95545 2.72277 90 (A)--V 0.95778 2.69781 91 (A)--V 0.97022 2.73325 92 (A)--V 1.01354 2.57509 93 (A)--V 1.02695 2.49669 94 (A)--V 1.09342 2.60083 95 (A)--V 1.12949 2.31756 96 (A)--V 1.16993 2.35796 97 (A)--V 1.19473 2.28368 98 (A)--V 1.20503 2.43560 99 (A)--V 1.20985 2.41546 100 (A)--V 1.26789 2.39797 101 (A)--V 1.31633 2.43110 102 (A)--V 1.37596 2.50152 103 (A)--V 1.38950 2.47760 104 (A)--V 1.40410 2.56338 105 (A)--V 1.40982 2.50992 106 (A)--V 1.41263 2.57300 107 (A)--V 1.50698 2.67464 108 (A)--V 1.51232 2.68296 109 (A)--V 1.54694 2.84940 110 (A)--V 1.57680 2.89062 111 (A)--V 1.78330 3.14232 112 (A)--V 1.82177 3.21783 113 (A)--V 1.84319 3.12492 114 (A)--V 1.86535 3.33732 115 (A)--V 1.87403 3.37679 116 (A)--V 1.88486 3.01424 117 (A)--V 1.89969 3.04128 118 (A)--V 1.90149 3.10750 119 (A)--V 1.91337 3.06411 120 (A)--V 1.92160 3.13243 121 (A)--V 1.92971 3.15170 122 (A)--V 1.93472 3.13960 123 (A)--V 2.07301 3.56551 124 (A)--V 2.09518 3.58831 125 (A)--V 2.12175 3.37877 126 (A)--V 2.14237 3.51984 127 (A)--V 2.16505 3.45087 128 (A)--V 2.17976 3.48594 129 (A)--V 2.21260 3.56451 130 (A)--V 2.28238 3.66189 131 (A)--V 2.29513 3.55653 132 (A)--V 2.30639 3.69926 133 (A)--V 2.31688 3.76012 134 (A)--V 2.34314 3.61646 135 (A)--V 2.35136 3.70958 136 (A)--V 2.36901 3.65470 137 (A)--V 2.38607 3.87786 138 (A)--V 2.39544 3.82285 139 (A)--V 2.39600 3.73496 140 (A)--V 2.48222 3.76242 141 (A)--V 2.67596 3.95073 142 (A)--V 2.68322 4.27964 143 (A)--V 2.69598 4.28863 144 (A)--V 2.81330 4.58982 145 (A)--V 2.81638 4.59137 146 (A)--V 2.83350 4.56000 147 (A)--V 2.83585 4.56497 148 (A)--V 2.98079 4.57617 149 (A)--V 3.11601 4.99828 150 (A)--V 3.42118 5.30499 151 (A)--V 4.10883 10.20709 152 (A)--V 4.12513 10.24174 153 (A)--V 4.13101 10.25045 154 (A)--V 4.22563 10.18366 155 (A)--V 4.24549 10.20615 156 (A)--V 4.26586 10.14663 157 (A)--V 4.43285 10.17521 158 (A)--V 4.44273 10.18344 159 (A)--V 4.74403 10.43399 Total kinetic energy from orbitals= 3.466967411612D+02 Exact polarizability: 113.930 0.008 111.255 0.029 0.043 50.029 Approx polarizability: 171.425 0.011 166.118 0.026 0.046 73.136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010082 0.000078871 -0.000000882 2 6 0.000034962 -0.000041781 -0.000000741 3 6 -0.000054677 0.000023615 0.000000110 4 6 0.000014152 0.000021160 0.000001563 5 6 0.000024374 -0.000079084 0.000000506 6 6 -0.000002482 -0.000005731 0.000000137 7 1 -0.000014697 0.000012626 0.000000146 8 1 -0.000014213 -0.000011385 -0.000000871 9 1 0.000014888 0.000008447 0.000000076 10 6 0.000012629 -0.000040325 0.000002293 11 1 -0.000003747 0.000010156 0.000002785 12 1 -0.000003007 0.000002872 0.000001029 13 1 0.000001410 0.000000968 -0.000004619 14 6 0.000025381 -0.000018323 -0.000001392 15 1 -0.000006010 0.000007358 -0.000001473 16 1 -0.000003678 0.000002082 -0.000002774 17 1 -0.000003673 -0.000000195 0.000004328 18 6 -0.000004406 0.000039789 -0.000002631 19 1 -0.000006790 -0.000008309 -0.000002769 20 1 -0.000002748 -0.000002841 -0.000000544 21 1 0.000002413 0.000000027 0.000005724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079084 RMS 0.000020414 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000010( 1) 0.000079( 22) -0.000001( 43) 2 C 0.000035( 2) -0.000042( 23) -0.000001( 44) 3 C -0.000055( 3) 0.000024( 24) 0.000000( 45) 4 C 0.000014( 4) 0.000021( 25) 0.000002( 46) 5 C 0.000024( 5) -0.000079( 26) 0.000001( 47) 6 C -0.000002( 6) -0.000006( 27) 0.000000( 48) 7 H -0.000015( 7) 0.000013( 28) 0.000000( 49) 8 H -0.000014( 8) -0.000011( 29) -0.000001( 50) 9 H 0.000015( 9) 0.000008( 30) 0.000000( 51) 10 C 0.000013( 10) -0.000040( 31) 0.000002( 52) 11 H -0.000004( 11) 0.000010( 32) 0.000003( 53) 12 H -0.000003( 12) 0.000003( 33) 0.000001( 54) 13 H 0.000001( 13) 0.000001( 34) -0.000005( 55) 14 C 0.000025( 14) -0.000018( 35) -0.000001( 56) 15 H -0.000006( 15) 0.000007( 36) -0.000001( 57) 16 H -0.000004( 16) 0.000002( 37) -0.000003( 58) 17 H -0.000004( 17) 0.000000( 38) 0.000004( 59) 18 C -0.000004( 18) 0.000040( 39) -0.000003( 60) 19 H -0.000007( 19) -0.000008( 40) -0.000003( 61) 20 H -0.000003( 20) -0.000003( 41) -0.000001( 62) 21 H 0.000002( 21) 0.000000( 42) 0.000006( 63) ------------------------------------------------------------------------ Internal Forces: Max 0.000079084 RMS 0.000020414 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2426117916 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 418.2426117916 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -350.202667483 A.U. after 9 cycles Convg = 0.4326D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 159 NOA= 33 NOB= 33 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 4.48D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 91.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18893 -10.18768 -10.18659 -10.18490 -10.17654 Alpha occ. eigenvalues -- -10.17412 -10.17393 -10.17329 -10.17116 -0.84933 Alpha occ. eigenvalues -- -0.77277 -0.76970 -0.69427 -0.67192 -0.67027 Alpha occ. eigenvalues -- -0.56475 -0.56332 -0.48842 -0.46736 -0.42398 Alpha occ. eigenvalues -- -0.42168 -0.40923 -0.40313 -0.39820 -0.39513 Alpha occ. eigenvalues -- -0.38943 -0.38676 -0.35749 -0.32590 -0.32576 Alpha occ. eigenvalues -- -0.32511 -0.22832 -0.22605 Alpha virt. eigenvalues -- 0.00581 0.01485 0.09892 0.11960 0.12689 Alpha virt. eigenvalues -- 0.13289 0.13860 0.14518 0.16166 0.16939 Alpha virt. eigenvalues -- 0.18467 0.18765 0.19101 0.19675 0.22686 Alpha virt. eigenvalues -- 0.25044 0.26034 0.26428 0.33557 0.34157 Alpha virt. eigenvalues -- 0.38168 0.38715 0.41180 0.49211 0.51328 Alpha virt. eigenvalues -- 0.54739 0.55724 0.56079 0.56427 0.56610 Alpha virt. eigenvalues -- 0.58268 0.58976 0.60444 0.60655 0.63119 Alpha virt. eigenvalues -- 0.65553 0.68644 0.69570 0.71788 0.73180 Alpha virt. eigenvalues -- 0.74974 0.75122 0.76178 0.77906 0.79598 Alpha virt. eigenvalues -- 0.79716 0.85026 0.85381 0.86439 0.87110 Alpha virt. eigenvalues -- 0.88929 0.89900 0.90453 0.92055 0.92548 Alpha virt. eigenvalues -- 0.95145 0.96032 0.97151 1.01375 1.02635 Alpha virt. eigenvalues -- 1.09274 1.12938 1.17116 1.19405 1.20491 Alpha virt. eigenvalues -- 1.21033 1.26785 1.31636 1.37619 1.39007 Alpha virt. eigenvalues -- 1.40219 1.40937 1.41429 1.50657 1.51282 Alpha virt. eigenvalues -- 1.54574 1.57801 1.78331 1.82176 1.84270 Alpha virt. eigenvalues -- 1.86620 1.87341 1.88379 1.90055 1.90073 Alpha virt. eigenvalues -- 1.91342 1.92285 1.92942 1.93493 2.07292 Alpha virt. eigenvalues -- 2.09486 2.12176 2.14246 2.16489 2.18016 Alpha virt. eigenvalues -- 2.21279 2.28357 2.29503 2.30480 2.31674 Alpha virt. eigenvalues -- 2.34358 2.35153 2.36858 2.38611 2.39564 Alpha virt. eigenvalues -- 2.39607 2.48240 2.67599 2.68306 2.69621 Alpha virt. eigenvalues -- 2.81355 2.81613 2.83341 2.83597 2.98079 Alpha virt. eigenvalues -- 3.11603 3.42119 4.10851 4.12554 4.13085 Alpha virt. eigenvalues -- 4.22539 4.24644 4.26512 4.43367 4.44205 Alpha virt. eigenvalues -- 4.74406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.637659 0.536059 -0.017361 -0.046471 -0.005319 0.529925 2 C 0.536059 5.045941 0.541506 -0.043114 -0.044678 -0.043565 3 C -0.017361 0.541506 4.653656 0.520524 -0.010885 -0.048181 4 C -0.046471 -0.043114 0.520524 5.066791 0.545023 -0.041989 5 C -0.005319 -0.044678 -0.010885 0.545023 4.629161 0.522777 6 C 0.529925 -0.043565 -0.048181 -0.041989 0.522777 5.079694 7 H -0.044208 0.344137 -0.046912 0.006383 0.000425 0.006430 8 H 0.000479 0.005807 -0.055781 0.348866 -0.042907 0.006549 9 H -0.049902 0.005677 0.000611 0.005631 -0.050195 0.357483 10 C 0.339597 -0.046742 0.006601 0.001166 0.004730 -0.065617 11 H -0.029215 -0.003365 0.000127 -0.000012 -0.000116 0.003702 12 H -0.025875 0.000572 -0.000162 0.000018 -0.000034 -0.002928 13 H -0.025700 0.000358 -0.000165 0.000019 -0.000050 -0.002920 14 C 0.006669 -0.048418 0.335295 -0.066666 0.005350 0.001121 15 H 0.000073 -0.002745 -0.027970 0.003535 -0.000116 -0.000009 16 H -0.000157 0.000402 -0.026191 -0.002636 -0.000052 0.000022 17 H -0.000162 0.000264 -0.026135 -0.002605 -0.000050 0.000022 18 C 0.004884 0.001122 0.006281 -0.049129 0.340777 -0.065224 19 H -0.000114 -0.000011 0.000093 -0.003298 -0.029098 0.003707 20 H -0.000042 0.000019 -0.000157 0.000576 -0.025879 -0.002869 21 H -0.000059 0.000020 -0.000156 0.000424 -0.025776 -0.002873 7 8 9 10 11 12 1 C -0.044208 0.000479 -0.049902 0.339597 -0.029215 -0.025875 2 C 0.344137 0.005807 0.005677 -0.046742 -0.003365 0.000572 3 C -0.046912 -0.055781 0.000611 0.006601 0.000127 -0.000162 4 C 0.006383 0.348866 0.005631 0.001166 -0.000012 0.000018 5 C 0.000425 -0.042907 -0.050195 0.004730 -0.000116 -0.000034 6 C 0.006430 0.006549 0.357483 -0.065617 0.003702 -0.002928 7 H 0.632875 -0.000195 -0.000193 -0.010333 0.007283 0.000104 8 H -0.000195 0.642371 -0.000198 0.000013 0.000000 0.000000 9 H -0.000193 -0.000198 0.617988 -0.007684 0.000021 0.002120 10 C -0.010333 0.000013 -0.007684 5.218453 0.363271 0.364285 11 H 0.007283 0.000000 0.000021 0.363271 0.563006 -0.027893 12 H 0.000104 0.000000 0.002120 0.364285 -0.027893 0.555050 13 H 0.000119 0.000000 0.001935 0.364055 -0.028022 -0.031714 14 C -0.011057 -0.008362 0.000014 -0.000245 -0.000004 0.000003 15 H 0.007467 0.000020 0.000000 -0.000004 -0.000001 0.000000 16 H 0.000120 0.002265 0.000000 0.000003 0.000000 0.000000 17 H 0.000131 0.002145 0.000000 0.000003 0.000000 0.000000 18 C 0.000012 -0.010776 -0.007582 -0.000214 0.000002 0.000001 19 H 0.000000 0.007484 0.000022 0.000002 0.000000 0.000000 20 H 0.000000 0.000106 0.002106 0.000001 0.000000 0.000001 21 H 0.000000 0.000116 0.001966 0.000002 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.025700 0.006669 0.000073 -0.000157 -0.000162 0.004884 2 C 0.000358 -0.048418 -0.002745 0.000402 0.000264 0.001122 3 C -0.000165 0.335295 -0.027970 -0.026191 -0.026135 0.006281 4 C 0.000019 -0.066666 0.003535 -0.002636 -0.002605 -0.049129 5 C -0.000050 0.005350 -0.000116 -0.000052 -0.000050 0.340777 6 C -0.002920 0.001121 -0.000009 0.000022 0.000022 -0.065224 7 H 0.000119 -0.011057 0.007467 0.000120 0.000131 0.000012 8 H 0.000000 -0.008362 0.000020 0.002265 0.002145 -0.010776 9 H 0.001935 0.000014 0.000000 0.000000 0.000000 -0.007582 10 C 0.364055 -0.000245 -0.000004 0.000003 0.000003 -0.000214 11 H -0.028022 -0.000004 -0.000001 0.000000 0.000000 0.000002 12 H -0.031714 0.000003 0.000000 0.000000 0.000000 0.000001 13 H 0.555346 0.000003 0.000000 0.000000 0.000000 0.000002 14 C 0.000003 5.232569 0.362381 0.361058 0.360986 -0.000231 15 H 0.000000 0.362381 0.564934 -0.028627 -0.028718 0.000002 16 H 0.000000 0.361058 -0.028627 0.575179 -0.034907 0.000000 17 H 0.000000 0.360986 -0.028718 -0.034907 0.575225 0.000000 18 C 0.000002 -0.000231 0.000002 0.000000 0.000000 5.220343 19 H 0.000000 -0.000005 0.000000 -0.000001 0.000000 0.362042 20 H -0.000004 0.000003 0.000000 0.000000 0.000000 0.363954 21 H 0.000001 0.000003 0.000000 0.000000 0.000000 0.363803 19 20 21 1 C -0.000114 -0.000042 -0.000059 2 C -0.000011 0.000019 0.000020 3 C 0.000093 -0.000157 -0.000156 4 C -0.003298 0.000576 0.000424 5 C -0.029098 -0.025879 -0.025776 6 C 0.003707 -0.002869 -0.002873 7 H 0.000000 0.000000 0.000000 8 H 0.007484 0.000106 0.000116 9 H 0.000022 0.002106 0.001966 10 C 0.000002 0.000001 0.000002 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000001 -0.000004 13 H 0.000000 -0.000004 0.000001 14 C -0.000005 0.000003 0.000003 15 H 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 C 0.362042 0.363954 0.363803 19 H 0.569162 -0.028310 -0.028416 20 H -0.028310 0.557684 -0.032146 21 H -0.028416 -0.032146 0.557980 Mulliken atomic charges: 1 1 C 0.189238 2 C -0.249248 3 C 0.195362 4 C -0.243037 5 C 0.186911 6 C -0.235258 7 H 0.107412 8 H 0.101999 9 H 0.120181 10 C -0.531343 11 H 0.151216 12 H 0.166454 13 H 0.166736 14 C -0.530465 15 H 0.149778 16 H 0.153520 17 H 0.153803 18 C -0.530070 19 H 0.146742 20 H 0.164955 21 H 0.165114 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.189238 2 C -0.141836 3 C 0.195362 4 C -0.141038 5 C 0.186911 6 C -0.115078 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.046936 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.073365 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.053259 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.127754 2 C -0.135711 3 C 0.123779 4 C -0.130993 5 C 0.112185 6 C -0.126040 7 H 0.002374 8 H -0.000329 9 H 0.013635 10 C 0.082041 11 H -0.017468 12 H -0.026287 13 H -0.027382 14 C 0.101130 15 H -0.020166 16 H -0.042366 17 H -0.043031 18 C 0.085832 19 H -0.021248 20 H -0.028405 21 H -0.029305 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.127754 2 C -0.133337 3 C 0.123779 4 C -0.131321 5 C 0.112185 6 C -0.112405 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.010905 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.004433 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.006874 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1372.9774 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6084 Y= 0.0586 Z= 0.0007 Tot= 0.6112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8692 YY= -51.1164 ZZ= -57.3001 XY= 0.0766 XZ= 0.0066 YZ= 0.0103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2260 YY= 1.9788 ZZ= -4.2049 XY= 0.0766 XZ= 0.0066 YZ= 0.0103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0270 YYY= -0.6542 ZZZ= 0.0111 XYY= -1.5230 XXY= 0.4654 XXZ= -0.0083 XZZ= -1.3284 YZZ= 0.7791 YYZ= 0.0011 XYZ= -0.0377 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -895.0839 YYYY= -882.4611 ZZZZ= -79.0167 XXXY= 5.1076 XXXZ= -0.1484 YYYX= -2.6467 YYYZ= -0.1723 ZZZX= 0.0372 ZZZY= 0.0265 XXYY= -294.0139 XXZZ= -160.1987 YYZZ= -166.2104 XXYZ= -0.0955 YYXZ= -0.0566 ZZXY= 0.1485 N-N= 4.182426117916D+02 E-N=-1.646274350006D+03 KE= 3.466966353641D+02 Exact polarizability: 113.888 0.087 111.350 0.028 0.042 49.982 Approx polarizability: 171.344 0.155 166.300 0.025 0.045 73.079 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406366 -0.000224278 -0.000008230 2 6 0.000526208 0.000103293 0.000000177 3 6 -0.000696385 0.000118782 -0.000005471 4 6 0.000237089 -0.000273926 0.000001843 5 6 -0.000036571 0.000110901 0.000003885 6 6 -0.000072210 0.000129669 0.000000753 7 1 -0.000091344 -0.000079988 -0.000000141 8 1 0.000055649 0.000190402 -0.000001492 9 1 0.000235093 -0.000089403 -0.000000335 10 6 -0.000059390 -0.000046883 0.000011117 11 1 -0.000015433 -0.000002650 0.000003449 12 1 0.000085639 0.000056353 -0.000206095 13 1 0.000081555 0.000065657 0.000199554 14 6 -0.000059865 0.000077079 0.000005129 15 1 -0.000042429 -0.000144456 -0.000003276 16 1 0.000150271 0.000040648 -0.000200734 17 1 0.000151445 0.000031876 0.000202602 18 6 -0.000154126 0.000004549 -0.000005663 19 1 0.000130388 0.000066989 -0.000006287 20 1 -0.000006959 -0.000066434 0.000173845 21 1 -0.000012260 -0.000068180 -0.000164631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696385 RMS 0.000162812 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2426117916 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 418.2426117916 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -350.202576457 A.U. after 10 cycles Convg = 0.3961D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 159 NOA= 33 NOB= 33 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 1 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.55D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 91.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18893 -10.18850 -10.18586 -10.18325 -10.18020 Alpha occ. eigenvalues -- -10.17411 -10.17313 -10.17209 -10.17139 -0.84937 Alpha occ. eigenvalues -- -0.77277 -0.76978 -0.69426 -0.67240 -0.66988 Alpha occ. eigenvalues -- -0.56498 -0.56313 -0.48848 -0.46727 -0.42413 Alpha occ. eigenvalues -- -0.42169 -0.41053 -0.40282 -0.39706 -0.39624 Alpha occ. eigenvalues -- -0.39066 -0.38473 -0.35746 -0.32626 -0.32585 Alpha occ. eigenvalues -- -0.32474 -0.22879 -0.22578 Alpha virt. eigenvalues -- 0.00586 0.01439 0.09969 0.12016 0.12667 Alpha virt. eigenvalues -- 0.13345 0.13962 0.14680 0.15492 0.17108 Alpha virt. eigenvalues -- 0.17653 0.18850 0.19712 0.19853 0.22486 Alpha virt. eigenvalues -- 0.25364 0.25857 0.26346 0.33346 0.34319 Alpha virt. eigenvalues -- 0.38091 0.38869 0.41242 0.49235 0.51428 Alpha virt. eigenvalues -- 0.54612 0.55605 0.55997 0.56499 0.56863 Alpha virt. eigenvalues -- 0.58501 0.58924 0.60237 0.60437 0.63162 Alpha virt. eigenvalues -- 0.65669 0.68713 0.69764 0.71169 0.73414 Alpha virt. eigenvalues -- 0.74795 0.75470 0.75770 0.78278 0.79432 Alpha virt. eigenvalues -- 0.79660 0.85262 0.85678 0.85921 0.87236 Alpha virt. eigenvalues -- 0.88479 0.90014 0.90768 0.91620 0.92791 Alpha virt. eigenvalues -- 0.95229 0.95883 0.97281 1.01326 1.02761 Alpha virt. eigenvalues -- 1.09407 1.12942 1.16860 1.19555 1.20450 Alpha virt. eigenvalues -- 1.21013 1.26791 1.31620 1.37539 1.38885 Alpha virt. eigenvalues -- 1.40596 1.41035 1.41132 1.50728 1.51190 Alpha virt. eigenvalues -- 1.54815 1.57569 1.78321 1.82167 1.84346 Alpha virt. eigenvalues -- 1.86446 1.87467 1.88527 1.89882 1.90154 Alpha virt. eigenvalues -- 1.91393 1.92047 1.93068 1.93462 2.07302 Alpha virt. eigenvalues -- 2.09554 2.12135 2.14225 2.16462 2.18019 Alpha virt. eigenvalues -- 2.21238 2.28090 2.29520 2.30768 2.31703 Alpha virt. eigenvalues -- 2.34269 2.35127 2.36916 2.38621 2.39549 Alpha virt. eigenvalues -- 2.39623 2.48216 2.67593 2.68336 2.69574 Alpha virt. eigenvalues -- 2.81300 2.81662 2.83356 2.83576 2.98080 Alpha virt. eigenvalues -- 3.11599 3.42116 4.10881 4.12460 4.13141 Alpha virt. eigenvalues -- 4.22518 4.24445 4.26736 4.43191 4.44357 Alpha virt. eigenvalues -- 4.74401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.644179 0.534586 -0.017569 -0.046506 -0.004633 0.529936 2 C 0.534586 5.043881 0.543093 -0.044865 -0.044774 -0.042221 3 C -0.017569 0.543093 4.644982 0.521599 -0.011539 -0.048157 4 C -0.046506 -0.044865 0.521599 5.059997 0.544707 -0.041462 5 C -0.004633 -0.044774 -0.011539 0.544707 4.632601 0.523119 6 C 0.529936 -0.042221 -0.048157 -0.041462 0.523119 5.085766 7 H -0.045834 0.345124 -0.043860 0.006376 0.000448 0.006281 8 H 0.000533 0.005698 -0.051242 0.351262 -0.043027 0.006257 9 H -0.053770 0.005916 0.000540 0.005934 -0.052420 0.354155 10 C 0.336061 -0.047104 0.006735 0.001109 0.004992 -0.068067 11 H -0.027942 -0.002751 0.000072 -0.000011 -0.000107 0.003557 12 H -0.026422 0.000463 -0.000161 0.000021 -0.000045 -0.002582 13 H -0.026256 0.000243 -0.000164 0.000022 -0.000060 -0.002569 14 C 0.006419 -0.047104 0.339151 -0.063890 0.005062 0.001203 15 H 0.000149 -0.003133 -0.029264 0.003616 -0.000121 -0.000012 16 H -0.000161 0.000486 -0.025994 -0.002975 -0.000041 0.000018 17 H -0.000166 0.000346 -0.025914 -0.002942 -0.000040 0.000019 18 C 0.005053 0.001100 0.006239 -0.048620 0.338556 -0.066497 19 H -0.000104 -0.000013 0.000078 -0.002601 -0.028198 0.003531 20 H -0.000050 0.000022 -0.000160 0.000470 -0.026670 -0.002613 21 H -0.000067 0.000023 -0.000158 0.000309 -0.026545 -0.002608 7 8 9 10 11 12 1 C -0.045834 0.000533 -0.053770 0.336061 -0.027942 -0.026422 2 C 0.345124 0.005698 0.005916 -0.047104 -0.002751 0.000463 3 C -0.043860 -0.051242 0.000540 0.006735 0.000072 -0.000161 4 C 0.006376 0.351262 0.005934 0.001109 -0.000011 0.000021 5 C 0.000448 -0.043027 -0.052420 0.004992 -0.000107 -0.000045 6 C 0.006281 0.006257 0.354155 -0.068067 0.003557 -0.002582 7 H 0.624747 -0.000189 -0.000198 -0.010587 0.007275 0.000116 8 H -0.000189 0.619676 -0.000200 0.000013 0.000000 0.000000 9 H -0.000198 -0.000200 0.649267 -0.008472 0.000020 0.002308 10 C -0.010587 0.000013 -0.008472 5.230553 0.363777 0.361207 11 H 0.007275 0.000000 0.000020 0.363777 0.558109 -0.028255 12 H 0.000116 0.000000 0.002308 0.361207 -0.028255 0.574825 13 H 0.000132 0.000000 0.002104 0.361097 -0.028378 -0.034696 14 C -0.010272 -0.007630 0.000014 -0.000243 -0.000004 0.000003 15 H 0.007175 0.000017 0.000000 -0.000004 -0.000001 0.000000 16 H 0.000106 0.002112 0.000000 0.000003 0.000000 0.000000 17 H 0.000116 0.001999 0.000000 0.000003 0.000000 0.000000 18 C 0.000012 -0.010395 -0.008215 -0.000221 0.000002 0.000001 19 H 0.000000 0.007164 0.000016 0.000002 0.000000 0.000000 20 H 0.000000 0.000115 0.002273 0.000001 0.000000 0.000002 21 H 0.000000 0.000124 0.002120 0.000002 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.026256 0.006419 0.000149 -0.000161 -0.000166 0.005053 2 C 0.000243 -0.047104 -0.003133 0.000486 0.000346 0.001100 3 C -0.000164 0.339151 -0.029264 -0.025994 -0.025914 0.006239 4 C 0.000022 -0.063890 0.003616 -0.002975 -0.002942 -0.048620 5 C -0.000060 0.005062 -0.000121 -0.000041 -0.000040 0.338556 6 C -0.002569 0.001203 -0.000012 0.000018 0.000019 -0.066497 7 H 0.000132 -0.010272 0.007175 0.000106 0.000116 0.000012 8 H 0.000000 -0.007630 0.000017 0.002112 0.001999 -0.010395 9 H 0.002104 0.000014 0.000000 0.000000 0.000000 -0.008215 10 C 0.361097 -0.000243 -0.000004 0.000003 0.000003 -0.000221 11 H -0.028378 -0.000004 -0.000001 0.000000 0.000000 0.000002 12 H -0.034696 0.000003 0.000000 0.000000 0.000000 0.000001 13 H 0.574656 0.000003 0.000000 0.000000 0.000000 0.000002 14 C 0.000003 5.216939 0.364549 0.363997 0.363890 -0.000227 15 H 0.000000 0.364549 0.556257 -0.027533 -0.027603 0.000002 16 H 0.000000 0.363997 -0.027533 0.555838 -0.031974 0.000000 17 H 0.000000 0.363890 -0.027603 -0.031974 0.555924 0.000000 18 C 0.000002 -0.000227 0.000002 0.000000 0.000000 5.225575 19 H 0.000000 -0.000005 0.000000 -0.000001 0.000000 0.365054 20 H -0.000004 0.000003 0.000000 0.000000 0.000000 0.361597 21 H 0.000001 0.000003 0.000000 0.000000 0.000000 0.361559 19 20 21 1 C -0.000104 -0.000050 -0.000067 2 C -0.000013 0.000022 0.000023 3 C 0.000078 -0.000160 -0.000158 4 C -0.002601 0.000470 0.000309 5 C -0.028198 -0.026670 -0.026545 6 C 0.003531 -0.002613 -0.002608 7 H 0.000000 0.000000 0.000000 8 H 0.007164 0.000115 0.000124 9 H 0.000016 0.002273 0.002120 10 C 0.000002 0.000001 0.000002 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000002 -0.000004 13 H 0.000000 -0.000004 0.000001 14 C -0.000005 0.000003 0.000003 15 H 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 C 0.365054 0.361597 0.361559 19 H 0.552234 -0.027859 -0.027929 20 H -0.027859 0.572649 -0.034422 21 H -0.027929 -0.034422 0.572385 Mulliken atomic charges: 1 1 C 0.192565 2 C -0.249016 3 C 0.191691 4 C -0.241552 5 C 0.188735 6 C -0.237055 7 H 0.113032 8 H 0.117714 9 H 0.098607 10 C -0.530856 11 H 0.154636 12 H 0.153219 13 H 0.153866 14 C -0.531859 15 H 0.155907 16 H 0.166120 17 H 0.166344 18 C -0.530579 19 H 0.158630 20 H 0.154645 21 H 0.155207 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.192565 2 C -0.135984 3 C 0.191691 4 C -0.123838 5 C 0.188735 6 C -0.138448 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.069134 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.043488 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.062097 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.114918 2 C -0.135993 3 C 0.141702 4 C -0.130515 5 C 0.106552 6 C -0.126114 7 H 0.006401 8 H 0.010669 9 H -0.001841 10 C 0.098691 11 H -0.016085 12 H -0.041433 13 H -0.042404 14 C 0.079260 15 H -0.013820 16 H -0.026179 17 H -0.026758 18 C 0.093637 19 H -0.012657 20 H -0.038705 21 H -0.039326 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.114918 2 C -0.129592 3 C 0.141702 4 C -0.119846 5 C 0.106552 6 C -0.127956 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.001231 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.012503 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.002950 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1372.9920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4861 Y= 0.0587 Z= 0.0009 Tot= 0.4897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6707 YY= -51.2885 ZZ= -57.3464 XY= -0.0687 XZ= 0.0061 YZ= 0.0073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4312 YY= 1.8134 ZZ= -4.2446 XY= -0.0687 XZ= 0.0061 YZ= 0.0073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.9727 YYY= -0.7963 ZZZ= 0.0150 XYY= 1.8467 XXY= 0.6339 XXZ= -0.0067 XZZ= -0.2145 YZZ= 0.7425 YYZ= 0.0027 XYZ= -0.0408 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.2485 YYYY= -883.8499 ZZZZ= -79.1794 XXXY= -0.6754 XXXZ= -0.1283 YYYX= -1.6400 YYYZ= -0.2075 ZZZX= 0.0370 ZZZY= 0.0118 XXYY= -297.1932 XXZZ= -159.9763 YYZZ= -167.0862 XXYZ= -0.0978 YYXZ= -0.0842 ZZXY= -0.1144 N-N= 4.182426117916D+02 E-N=-1.646272196194D+03 KE= 3.466968587598D+02 Exact polarizability: 114.007 -0.074 111.164 0.029 0.044 50.075 Approx polarizability: 171.578 -0.131 165.957 0.026 0.047 73.198 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414055 0.000357943 0.000006720 2 6 -0.000485988 -0.000214234 -0.000001630 3 6 0.000646589 -0.000058429 0.000005507 4 6 -0.000201689 0.000322774 0.000001255 5 6 0.000045307 -0.000267319 -0.000002987 6 6 0.000058909 -0.000132136 -0.000000467 7 1 0.000073493 0.000107825 0.000000437 8 1 -0.000072593 -0.000195698 -0.000000257 9 1 -0.000233960 0.000103960 0.000000485 10 6 0.000087937 -0.000032555 -0.000006637 11 1 0.000018159 0.000023512 0.000002136 12 1 -0.000113843 -0.000049166 0.000218594 13 1 -0.000101573 -0.000064754 -0.000219327 14 6 0.000065547 -0.000133640 -0.000008120 15 1 0.000037589 0.000154659 0.000000322 16 1 -0.000131164 -0.000025578 0.000181917 17 1 -0.000133453 -0.000021552 -0.000180301 18 6 0.000168276 0.000065752 0.000000803 19 1 -0.000136266 -0.000076344 0.000000645 20 1 -0.000011323 0.000065233 -0.000179756 21 1 0.000005990 0.000069749 0.000180663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646589 RMS 0.000168312 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2426117916 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 418.2426117916 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -350.202573388 A.U. after 9 cycles Convg = 0.5597D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 159 NOA= 33 NOB= 33 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 6.04D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 91.75 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18970 -10.18696 -10.18664 -10.18518 -10.17633 Alpha occ. eigenvalues -- -10.17426 -10.17332 -10.17303 -10.17205 -0.84937 Alpha occ. eigenvalues -- -0.77282 -0.76973 -0.69428 -0.67205 -0.67020 Alpha occ. eigenvalues -- -0.56494 -0.56318 -0.48849 -0.46728 -0.42412 Alpha occ. eigenvalues -- -0.42197 -0.40914 -0.40390 -0.39796 -0.39560 Alpha occ. eigenvalues -- -0.39069 -0.38444 -0.35742 -0.32632 -0.32586 Alpha occ. eigenvalues -- -0.32469 -0.22875 -0.22582 Alpha virt. eigenvalues -- 0.00602 0.01424 0.09921 0.12043 0.12793 Alpha virt. eigenvalues -- 0.13333 0.13846 0.14433 0.15835 0.17312 Alpha virt. eigenvalues -- 0.17823 0.18339 0.19540 0.20051 0.22500 Alpha virt. eigenvalues -- 0.25479 0.25742 0.26363 0.33390 0.34281 Alpha virt. eigenvalues -- 0.38130 0.38826 0.41241 0.49234 0.51453 Alpha virt. eigenvalues -- 0.54513 0.55693 0.56095 0.56350 0.56925 Alpha virt. eigenvalues -- 0.58333 0.58998 0.60276 0.60499 0.63163 Alpha virt. eigenvalues -- 0.65554 0.68802 0.69608 0.71438 0.73400 Alpha virt. eigenvalues -- 0.74860 0.75209 0.75925 0.78135 0.79502 Alpha virt. eigenvalues -- 0.79666 0.85314 0.85591 0.85945 0.87591 Alpha virt. eigenvalues -- 0.88058 0.90084 0.90517 0.92272 0.92422 Alpha virt. eigenvalues -- 0.95211 0.95905 0.97239 1.01331 1.02782 Alpha virt. eigenvalues -- 1.09436 1.12887 1.16854 1.19556 1.20641 Alpha virt. eigenvalues -- 1.20857 1.26790 1.31640 1.37555 1.38834 Alpha virt. eigenvalues -- 1.40487 1.41058 1.41223 1.50724 1.51192 Alpha virt. eigenvalues -- 1.54783 1.57602 1.78320 1.82145 1.84387 Alpha virt. eigenvalues -- 1.86365 1.87503 1.88598 1.89749 1.90347 Alpha virt. eigenvalues -- 1.91451 1.91798 1.93171 1.93458 2.07220 Alpha virt. eigenvalues -- 2.09610 2.12190 2.14224 2.16244 2.18194 Alpha virt. eigenvalues -- 2.21230 2.28219 2.29463 2.30561 2.31794 Alpha virt. eigenvalues -- 2.34297 2.35152 2.37105 2.38575 2.39411 Alpha virt. eigenvalues -- 2.39590 2.48239 2.67593 2.68340 2.69571 Alpha virt. eigenvalues -- 2.81310 2.81649 2.83363 2.83569 2.98080 Alpha virt. eigenvalues -- 3.11599 3.42116 4.10882 4.12457 4.13144 Alpha virt. eigenvalues -- 4.22626 4.24251 4.26824 4.43182 4.44365 Alpha virt. eigenvalues -- 4.74400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.638870 0.535671 -0.017916 -0.046384 -0.004881 0.529985 2 C 0.535671 5.040791 0.542322 -0.044171 -0.044905 -0.043450 3 C -0.017916 0.542322 4.648953 0.521426 -0.010969 -0.048154 4 C -0.046384 -0.044171 0.521426 5.065211 0.544806 -0.040909 5 C -0.004881 -0.044905 -0.010969 0.544806 4.633912 0.522889 6 C 0.529985 -0.043450 -0.048154 -0.040909 0.522889 5.083544 7 H -0.043430 0.346450 -0.044407 0.006221 0.000478 0.006214 8 H 0.000475 0.005888 -0.053592 0.348632 -0.044791 0.006489 9 H -0.050642 0.005891 0.000567 0.005759 -0.053260 0.355450 10 C 0.338513 -0.045977 0.006536 0.001170 0.004800 -0.066012 11 H -0.028754 -0.002906 0.000129 -0.000013 -0.000110 0.003578 12 H -0.026447 0.000506 -0.000165 0.000019 -0.000038 -0.002797 13 H -0.026245 0.000282 -0.000168 0.000020 -0.000054 -0.002779 14 C 0.006462 -0.046987 0.337170 -0.065218 0.005208 0.001174 15 H 0.000124 -0.002659 -0.028468 0.003497 -0.000114 -0.000012 16 H -0.000162 0.000403 -0.026497 -0.002753 -0.000047 0.000020 17 H -0.000167 0.000260 -0.026418 -0.002716 -0.000046 0.000021 18 C 0.005086 0.001068 0.006412 -0.049894 0.338031 -0.067147 19 H -0.000109 -0.000010 0.000045 -0.002924 -0.028155 0.003626 20 H -0.000050 0.000022 -0.000155 0.000510 -0.026149 -0.002622 21 H -0.000066 0.000023 -0.000154 0.000357 -0.026059 -0.002625 7 8 9 10 11 12 1 C -0.043430 0.000475 -0.050642 0.338513 -0.028754 -0.026447 2 C 0.346450 0.005888 0.005891 -0.045977 -0.002906 0.000506 3 C -0.044407 -0.053592 0.000567 0.006536 0.000129 -0.000165 4 C 0.006221 0.348632 0.005759 0.001170 -0.000013 0.000019 5 C 0.000478 -0.044791 -0.053260 0.004800 -0.000110 -0.000038 6 C 0.006214 0.006489 0.355450 -0.066012 0.003578 -0.002797 7 H 0.613844 -0.000191 -0.000193 -0.009913 0.006984 0.000107 8 H -0.000191 0.642215 -0.000202 0.000013 0.000000 0.000000 9 H -0.000193 -0.000202 0.637601 -0.008012 0.000016 0.002218 10 C -0.009913 0.000013 -0.008012 5.219385 0.365990 0.363081 11 H 0.006984 0.000000 0.000016 0.365990 0.547914 -0.027311 12 H 0.000107 0.000000 0.002218 0.363081 -0.027311 0.562687 13 H 0.000122 0.000000 0.002022 0.362950 -0.027398 -0.032866 14 C -0.010250 -0.008126 0.000014 -0.000241 -0.000004 0.000003 15 H 0.007060 0.000014 0.000000 -0.000004 -0.000001 0.000000 16 H 0.000114 0.002238 0.000000 0.000003 0.000000 0.000000 17 H 0.000124 0.002118 0.000000 0.000003 0.000000 0.000000 18 C 0.000012 -0.011146 -0.008136 -0.000219 0.000002 0.000001 19 H 0.000000 0.007586 0.000023 0.000002 0.000000 0.000000 20 H 0.000000 0.000116 0.002231 0.000001 0.000000 0.000002 21 H 0.000000 0.000126 0.002082 0.000001 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.026245 0.006462 0.000124 -0.000162 -0.000167 0.005086 2 C 0.000282 -0.046987 -0.002659 0.000403 0.000260 0.001068 3 C -0.000168 0.337170 -0.028468 -0.026497 -0.026418 0.006412 4 C 0.000020 -0.065218 0.003497 -0.002753 -0.002716 -0.049894 5 C -0.000054 0.005208 -0.000114 -0.000047 -0.000046 0.338031 6 C -0.002779 0.001174 -0.000012 0.000020 0.000021 -0.067147 7 H 0.000122 -0.010250 0.007060 0.000114 0.000124 0.000012 8 H 0.000000 -0.008126 0.000014 0.002238 0.002118 -0.011146 9 H 0.002022 0.000014 0.000000 0.000000 0.000000 -0.008136 10 C 0.362950 -0.000241 -0.000004 0.000003 0.000003 -0.000219 11 H -0.027398 -0.000004 -0.000001 0.000000 0.000000 0.000002 12 H -0.032866 0.000003 0.000000 0.000000 0.000000 0.000001 13 H 0.562447 0.000003 0.000000 0.000000 0.000000 0.000002 14 C 0.000003 5.222953 0.365759 0.362090 0.362040 -0.000231 15 H 0.000000 0.365759 0.548393 -0.027496 -0.027557 0.000002 16 H 0.000000 0.362090 -0.027496 0.568448 -0.033893 0.000000 17 H 0.000000 0.362040 -0.027557 -0.033893 0.568301 0.000000 18 C 0.000002 -0.000231 0.000002 0.000000 0.000000 5.230784 19 H 0.000000 -0.000006 0.000000 -0.000001 0.000000 0.361390 20 H -0.000004 0.000003 0.000000 0.000000 0.000000 0.361750 21 H 0.000001 0.000003 0.000000 0.000000 0.000000 0.361646 19 20 21 1 C -0.000109 -0.000050 -0.000066 2 C -0.000010 0.000022 0.000023 3 C 0.000045 -0.000155 -0.000154 4 C -0.002924 0.000510 0.000357 5 C -0.028155 -0.026149 -0.026059 6 C 0.003626 -0.002622 -0.002625 7 H 0.000000 0.000000 0.000000 8 H 0.007586 0.000116 0.000126 9 H 0.000023 0.002231 0.002082 10 C 0.000002 0.000001 0.000001 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000002 -0.000004 13 H 0.000000 -0.000004 0.000001 14 C -0.000006 0.000003 0.000003 15 H 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 C 0.361390 0.361750 0.361646 19 H 0.570639 -0.028851 -0.028965 20 H -0.028851 0.571969 -0.034315 21 H -0.028965 -0.034315 0.572112 Mulliken atomic charges: 1 1 C 0.190065 2 C -0.248513 3 C 0.193501 4 C -0.242647 5 C 0.189451 6 C -0.236483 7 H 0.120655 8 H 0.102138 9 H 0.106571 10 C -0.532071 11 H 0.161884 12 H 0.161004 13 H 0.161664 14 C -0.531820 15 H 0.161461 16 H 0.157534 17 H 0.157931 18 C -0.529415 19 H 0.145709 20 H 0.155543 21 H 0.155837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.190065 2 C -0.127858 3 C 0.193501 4 C -0.140509 5 C 0.189451 6 C -0.129912 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.047519 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.054893 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.072326 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.127114 2 C -0.135335 3 C 0.134379 4 C -0.130875 5 C 0.101616 6 C -0.126315 7 H 0.011925 8 H -0.000540 9 H 0.003849 10 C 0.083374 11 H -0.009339 12 H -0.030924 13 H -0.031712 14 C 0.088416 15 H -0.010207 16 H -0.035508 17 H -0.035996 18 C 0.099743 19 H -0.023101 20 H -0.039829 21 H -0.040734 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.127114 2 C -0.123410 3 C 0.134379 4 C -0.131415 5 C 0.101616 6 C -0.122466 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.011398 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.006705 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.003921 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1372.9924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0615 Y= -0.4753 Z= 0.0006 Tot= 0.4793 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.6903 YY= -51.2698 ZZ= -57.3460 XY= 0.0941 XZ= 0.0079 YZ= 0.0087 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4117 YY= 1.8323 ZZ= -4.2440 XY= 0.0941 XZ= 0.0079 YZ= 0.0087 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1021 YYY= -5.7217 ZZZ= 0.0105 XYY= 0.2450 XXY= -1.0988 XXZ= -0.0088 XZZ= -0.7907 YZZ= 0.3792 YYZ= 0.0008 XYZ= -0.0379 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -889.4210 YYYY= -886.6826 ZZZZ= -79.1777 XXXY= 2.1799 XXXZ= -0.1232 YYYX= 0.3898 YYYZ= -0.2023 ZZZX= 0.0442 ZZZY= 0.0173 XXYY= -294.2006 XXZZ= -160.1420 YYZZ= -166.9157 XXYZ= -0.0844 YYXZ= -0.0656 ZZXY= 0.2636 N-N= 4.182426117916D+02 E-N=-1.646272162767D+03 KE= 3.466968613637D+02 Exact polarizability: 114.014 0.098 111.155 0.027 0.043 50.075 Approx polarizability: 171.582 0.184 165.949 0.025 0.046 73.197 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000379012 -0.000208898 -0.000007991 2 6 0.000214057 -0.000079117 -0.000000155 3 6 0.000102890 -0.000034613 0.000002757 4 6 -0.000306666 0.000249064 0.000002097 5 6 0.000238674 -0.000661437 -0.000006965 6 6 0.000149202 0.000491428 0.000001195 7 1 -0.000100980 0.000241332 -0.000000296 8 1 0.000171890 0.000085391 -0.000001573 9 1 -0.000080353 -0.000090033 -0.000000388 10 6 0.000130850 -0.000258512 0.000011136 11 1 -0.000187427 0.000234437 -0.000004780 12 1 0.000099261 -0.000012559 -0.000011354 13 1 0.000110170 -0.000014819 0.000012884 14 6 -0.000011280 -0.000251711 -0.000003478 15 1 0.000025220 0.000258864 0.000002240 16 1 -0.000015623 -0.000052813 -0.000097230 17 1 -0.000019825 -0.000060497 0.000095394 18 6 -0.000151843 -0.000103698 0.000006398 19 1 0.000246531 0.000092334 -0.000007865 20 1 -0.000121445 0.000084341 -0.000123381 21 1 -0.000114291 0.000091516 0.000131355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661437 RMS 0.000169876 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2426117916 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 418.2426117916 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -350.202660992 A.U. after 10 cycles Convg = 0.3853D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 159 NOA= 33 NOB= 33 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 2 vectors were produced by pass 12. 2 vectors were produced by pass 13. Inv2: IOpt= 1 Iter= 1 AM= 5.53D-16 Conv= 1.00D-12. Inverted reduced A of dimension 40 with in-core refinement. Isotropic polarizability for W= 0.000000 91.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18888 -10.18782 -10.18648 -10.18322 -10.17995 Alpha occ. eigenvalues -- -10.17501 -10.17224 -10.17196 -10.17158 -0.84933 Alpha occ. eigenvalues -- -0.77273 -0.76974 -0.69426 -0.67224 -0.66996 Alpha occ. eigenvalues -- -0.56476 -0.56331 -0.48841 -0.46738 -0.42398 Alpha occ. eigenvalues -- -0.42114 -0.41012 -0.40278 -0.39800 -0.39530 Alpha occ. eigenvalues -- -0.38950 -0.38687 -0.35734 -0.32587 -0.32576 Alpha occ. eigenvalues -- -0.32511 -0.22828 -0.22609 Alpha virt. eigenvalues -- 0.00572 0.01496 0.09867 0.11980 0.12769 Alpha virt. eigenvalues -- 0.13317 0.13625 0.15003 0.15737 0.16838 Alpha virt. eigenvalues -- 0.18270 0.19242 0.19331 0.19393 0.22634 Alpha virt. eigenvalues -- 0.25252 0.25634 0.26620 0.33546 0.34162 Alpha virt. eigenvalues -- 0.38116 0.38778 0.41185 0.49208 0.51281 Alpha virt. eigenvalues -- 0.54881 0.55641 0.56079 0.56466 0.56517 Alpha virt. eigenvalues -- 0.58438 0.58900 0.60429 0.60593 0.63126 Alpha virt. eigenvalues -- 0.65652 0.68555 0.69717 0.71514 0.73156 Alpha virt. eigenvalues -- 0.75042 0.75348 0.75956 0.78054 0.79542 Alpha virt. eigenvalues -- 0.79713 0.84742 0.85950 0.86164 0.87038 Alpha virt. eigenvalues -- 0.89302 0.89591 0.90692 0.91409 0.92950 Alpha virt. eigenvalues -- 0.95146 0.95990 0.97204 1.01388 1.02604 Alpha virt. eigenvalues -- 1.09243 1.13006 1.17120 1.19383 1.20380 Alpha virt. eigenvalues -- 1.21125 1.26786 1.31616 1.37596 1.39071 Alpha virt. eigenvalues -- 1.40299 1.40906 1.41372 1.50666 1.51275 Alpha virt. eigenvalues -- 1.54601 1.57772 1.78331 1.82200 1.84242 Alpha virt. eigenvalues -- 1.86662 1.87342 1.88311 1.89942 1.90212 Alpha virt. eigenvalues -- 1.91255 1.92410 1.92893 1.93495 2.07380 Alpha virt. eigenvalues -- 2.09421 2.12128 2.14247 2.16780 2.17759 Alpha virt. eigenvalues -- 2.21286 2.28230 2.29558 2.30623 2.31658 Alpha virt. eigenvalues -- 2.34330 2.35107 2.36697 2.38680 2.39546 Alpha virt. eigenvalues -- 2.39758 2.48215 2.67598 2.68302 2.69623 Alpha virt. eigenvalues -- 2.81342 2.81627 2.83337 2.83601 2.98079 Alpha virt. eigenvalues -- 3.11603 3.42120 4.10843 4.12589 4.13060 Alpha virt. eigenvalues -- 4.22456 4.24845 4.26392 4.43373 4.44201 Alpha virt. eigenvalues -- 4.74407 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.642878 0.535133 -0.017003 -0.046602 -0.005093 0.529819 2 C 0.535133 5.048910 0.542357 -0.043764 -0.044590 -0.042313 3 C -0.017003 0.542357 4.649274 0.520651 -0.011458 -0.048158 4 C -0.046602 -0.043764 0.520651 5.061525 0.544984 -0.042557 5 C -0.005093 -0.044590 -0.011458 0.544984 4.628247 0.522977 6 C 0.529819 -0.042313 -0.048158 -0.042557 0.522977 5.081861 7 H -0.046682 0.342629 -0.046375 0.006543 0.000393 0.006501 8 H 0.000536 0.005620 -0.053349 0.351485 -0.041210 0.006315 9 H -0.052943 0.005699 0.000586 0.005799 -0.049356 0.356381 10 C 0.337099 -0.047907 0.006804 0.001105 0.004921 -0.067618 11 H -0.028365 -0.003223 0.000067 -0.000009 -0.000114 0.003680 12 H -0.025852 0.000532 -0.000158 0.000020 -0.000041 -0.002717 13 H -0.025713 0.000321 -0.000161 0.000021 -0.000055 -0.002715 14 C 0.006624 -0.048529 0.337619 -0.065263 0.005203 0.001151 15 H 0.000098 -0.003239 -0.028772 0.003654 -0.000122 -0.000009 16 H -0.000156 0.000486 -0.025697 -0.002863 -0.000046 0.000020 17 H -0.000162 0.000351 -0.025640 -0.002836 -0.000044 0.000020 18 C 0.004851 0.001153 0.006113 -0.047901 0.340914 -0.064597 19 H -0.000110 -0.000014 0.000125 -0.002970 -0.029099 0.003610 20 H -0.000041 0.000019 -0.000161 0.000538 -0.026394 -0.002859 21 H -0.000059 0.000020 -0.000160 0.000378 -0.026256 -0.002855 7 8 9 10 11 12 1 C -0.046682 0.000536 -0.052943 0.337099 -0.028365 -0.025852 2 C 0.342629 0.005620 0.005699 -0.047907 -0.003223 0.000532 3 C -0.046375 -0.053349 0.000586 0.006804 0.000067 -0.000158 4 C 0.006543 0.351485 0.005799 0.001105 -0.000009 0.000020 5 C 0.000393 -0.041210 -0.049356 0.004921 -0.000114 -0.000041 6 C 0.006501 0.006315 0.356381 -0.067618 0.003680 -0.002717 7 H 0.644197 -0.000193 -0.000197 -0.011034 0.007584 0.000113 8 H -0.000193 0.619822 -0.000196 0.000013 0.000000 0.000000 9 H -0.000197 -0.000196 0.629211 -0.008122 0.000025 0.002206 10 C -0.011034 0.000013 -0.008122 5.229657 0.360825 0.362527 11 H 0.007584 0.000000 0.000025 0.360825 0.573521 -0.028846 12 H 0.000113 0.000000 0.002206 0.362527 -0.028846 0.567016 13 H 0.000129 0.000000 0.002014 0.362309 -0.029012 -0.033518 14 C -0.011089 -0.007855 0.000014 -0.000247 -0.000005 0.000003 15 H 0.007584 0.000023 0.000000 -0.000004 -0.000001 0.000000 16 H 0.000112 0.002137 0.000000 0.000003 0.000000 0.000000 17 H 0.000123 0.002024 0.000000 0.000003 0.000000 0.000000 18 C 0.000012 -0.010042 -0.007650 -0.000217 0.000002 0.000001 19 H 0.000000 0.007070 0.000015 0.000002 0.000000 0.000000 20 H 0.000000 0.000105 0.002148 0.000001 0.000000 0.000002 21 H 0.000000 0.000114 0.002003 0.000002 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.025713 0.006624 0.000098 -0.000156 -0.000162 0.004851 2 C 0.000321 -0.048529 -0.003239 0.000486 0.000351 0.001153 3 C -0.000161 0.337619 -0.028772 -0.025697 -0.025640 0.006113 4 C 0.000021 -0.065263 0.003654 -0.002863 -0.002836 -0.047901 5 C -0.000055 0.005203 -0.000122 -0.000046 -0.000044 0.340914 6 C -0.002715 0.001151 -0.000009 0.000020 0.000020 -0.064597 7 H 0.000129 -0.011089 0.007584 0.000112 0.000123 0.000012 8 H 0.000000 -0.007855 0.000023 0.002137 0.002024 -0.010042 9 H 0.002014 0.000014 0.000000 0.000000 0.000000 -0.007650 10 C 0.362309 -0.000247 -0.000004 0.000003 0.000003 -0.000217 11 H -0.029012 -0.000005 -0.000001 0.000000 0.000000 0.000002 12 H -0.033518 0.000003 0.000000 0.000000 0.000000 0.000001 13 H 0.567396 0.000003 0.000000 0.000000 0.000000 0.000002 14 C 0.000003 5.225895 0.361025 0.363115 0.362986 -0.000226 15 H 0.000000 0.361025 0.573022 -0.028659 -0.028758 0.000002 16 H 0.000000 0.363115 -0.028659 0.562350 -0.032938 0.000000 17 H 0.000000 0.362986 -0.028758 -0.032938 0.562627 0.000000 18 C 0.000002 -0.000226 0.000002 0.000000 0.000000 5.215824 19 H 0.000000 -0.000005 0.000000 -0.000001 0.000000 0.365617 20 H -0.000004 0.000003 0.000000 0.000000 0.000000 0.363771 21 H 0.000001 0.000003 0.000000 0.000000 0.000000 0.363678 19 20 21 1 C -0.000110 -0.000041 -0.000059 2 C -0.000014 0.000019 0.000020 3 C 0.000125 -0.000161 -0.000160 4 C -0.002970 0.000538 0.000378 5 C -0.029099 -0.026394 -0.026256 6 C 0.003610 -0.002859 -0.002855 7 H 0.000000 0.000000 0.000000 8 H 0.007070 0.000105 0.000114 9 H 0.000015 0.002148 0.002003 10 C 0.000002 0.000001 0.000002 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000002 -0.000004 13 H 0.000000 -0.000004 0.000001 14 C -0.000005 0.000003 0.000003 15 H 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 C 0.365617 0.363771 0.363678 19 H 0.550857 -0.027333 -0.027397 20 H -0.027333 0.558410 -0.032275 21 H -0.027397 -0.032275 0.558311 Mulliken atomic charges: 1 1 C 0.191743 2 C -0.249651 3 C 0.193497 4 C -0.241938 5 C 0.186240 6 C -0.235936 7 H 0.099653 8 H 0.117582 9 H 0.112363 10 C -0.530123 11 H 0.143872 12 H 0.158716 13 H 0.158981 14 C -0.530424 15 H 0.144158 16 H 0.162135 17 H 0.162245 18 C -0.531307 19 H 0.159631 20 H 0.164070 21 H 0.164495 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.191743 2 C -0.149999 3 C 0.193497 4 C -0.124357 5 C 0.186240 6 C -0.123573 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.068555 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.061886 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.043111 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.115552 2 C -0.136394 3 C 0.131052 4 C -0.130570 5 C 0.117112 6 C -0.125794 7 H -0.003219 8 H 0.010875 9 H 0.008033 10 C 0.097299 11 H -0.024294 12 H -0.036736 13 H -0.038017 14 C 0.091980 15 H -0.023849 16 H -0.032966 17 H -0.033721 18 C 0.079687 19 H -0.010818 20 H -0.027296 21 H -0.027916 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.115552 2 C -0.139613 3 C 0.131052 4 C -0.119695 5 C 0.117112 6 C -0.117761 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.001747 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.001444 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.013657 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1372.9770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0615 Y= 0.5935 Z= 0.0010 Tot= 0.5967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.8439 YY= -51.1417 ZZ= -57.2997 XY= -0.0853 XZ= 0.0048 YZ= 0.0088 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2512 YY= 1.9534 ZZ= -4.2046 XY= -0.0853 XZ= 0.0048 YZ= 0.0088 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0433 YYY= 4.2814 ZZZ= 0.0155 XYY= 0.0761 XXY= 2.2005 XXZ= -0.0061 XZZ= -0.7522 YZZ= 1.1419 YYZ= 0.0028 XYZ= -0.0406 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.8053 YYYY= -879.7482 ZZZZ= -79.0150 XXXY= 2.2673 XXXZ= -0.1536 YYYX= -4.6761 YYYZ= -0.1776 ZZZX= 0.0301 ZZZY= 0.0209 XXYY= -297.0129 XXZZ= -160.0199 YYZZ= -166.3830 XXYZ= -0.1091 YYXZ= -0.0749 ZZXY= -0.2267 N-N= 4.182426117916D+02 E-N=-1.646274408162D+03 KE= 3.466966494886D+02 Exact polarizability: 113.853 -0.087 111.382 0.030 0.043 49.980 Approx polarizability: 171.290 -0.164 166.351 0.027 0.047 73.077 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000379704 0.000355366 0.000006505 2 6 -0.000158443 -0.000024119 -0.000001339 3 6 -0.000191169 0.000108981 -0.000002617 4 6 0.000361437 -0.000220876 0.000001016 5 6 -0.000248315 0.000534263 0.000007737 6 6 -0.000166803 -0.000504763 -0.000000900 7 1 0.000084598 -0.000240316 0.000000577 8 1 -0.000196011 -0.000082787 -0.000000177 9 1 0.000109606 0.000102370 0.000000541 10 6 -0.000126918 0.000191722 -0.000006628 11 1 0.000190448 -0.000243252 0.000010629 12 1 -0.000106646 0.000016478 0.000017550 13 1 -0.000110122 0.000012036 -0.000026660 14 6 0.000050464 0.000217935 0.000000992 15 1 -0.000028723 -0.000266208 -0.000005338 16 1 0.000009679 0.000060395 0.000090032 17 1 0.000012698 0.000063383 -0.000085184 18 6 0.000172809 0.000159681 -0.000011937 19 1 -0.000251713 -0.000085935 0.000002199 20 1 0.000104447 -0.000075305 0.000112518 21 1 0.000108974 -0.000079048 -0.000109514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000534263 RMS 0.000168586 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2426117916 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 418.2426117916 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -350.202507283 A.U. after 8 cycles Convg = 0.4902D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 159 NOA= 33 NOB= 33 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.24D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 91.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18808 -10.18775 -10.18739 -10.17837 -10.17826 Alpha occ. eigenvalues -- -10.17814 -10.17352 -10.17310 -10.17263 -0.84930 Alpha occ. eigenvalues -- -0.77121 -0.77119 -0.69391 -0.67140 -0.67123 Alpha occ. eigenvalues -- -0.56417 -0.56391 -0.48841 -0.46722 -0.42394 Alpha occ. eigenvalues -- -0.42019 -0.40728 -0.40699 -0.39676 -0.39562 Alpha occ. eigenvalues -- -0.38966 -0.38673 -0.35786 -0.32615 -0.32582 Alpha occ. eigenvalues -- -0.32507 -0.22853 -0.22596 Alpha virt. eigenvalues -- 0.00588 0.01462 0.10014 0.12370 0.12394 Alpha virt. eigenvalues -- 0.13303 0.13881 0.14596 0.15824 0.16978 Alpha virt. eigenvalues -- 0.18141 0.18796 0.19379 0.19712 0.22531 Alpha virt. eigenvalues -- 0.25456 0.25745 0.26335 0.33468 0.34218 Alpha virt. eigenvalues -- 0.38131 0.38792 0.41213 0.49231 0.51396 Alpha virt. eigenvalues -- 0.54687 0.55673 0.56203 0.56294 0.56721 Alpha virt. eigenvalues -- 0.58390 0.58942 0.60338 0.60540 0.63142 Alpha virt. eigenvalues -- 0.65607 0.68666 0.69692 0.71489 0.73273 Alpha virt. eigenvalues -- 0.74957 0.75291 0.75915 0.78087 0.79513 Alpha virt. eigenvalues -- 0.79674 0.85155 0.85647 0.86057 0.87340 Alpha virt. eigenvalues -- 0.88693 0.89776 0.90753 0.91831 0.92559 Alpha virt. eigenvalues -- 0.95548 0.95780 0.97024 1.01355 1.02695 Alpha virt. eigenvalues -- 1.09342 1.12948 1.16992 1.19473 1.20503 Alpha virt. eigenvalues -- 1.20985 1.26789 1.31633 1.37596 1.38950 Alpha virt. eigenvalues -- 1.40409 1.40982 1.41263 1.50697 1.51232 Alpha virt. eigenvalues -- 1.54694 1.57680 1.78330 1.82177 1.84318 Alpha virt. eigenvalues -- 1.86534 1.87403 1.88486 1.89968 1.90149 Alpha virt. eigenvalues -- 1.91336 1.92159 1.92971 1.93471 2.07301 Alpha virt. eigenvalues -- 2.09517 2.12174 2.14236 2.16505 2.17976 Alpha virt. eigenvalues -- 2.21260 2.28238 2.29512 2.30638 2.31687 Alpha virt. eigenvalues -- 2.34314 2.35135 2.36901 2.38607 2.39546 Alpha virt. eigenvalues -- 2.39596 2.48221 2.67596 2.68322 2.69598 Alpha virt. eigenvalues -- 2.81329 2.81637 2.83350 2.83584 2.98078 Alpha virt. eigenvalues -- 3.11601 3.42118 4.10882 4.12512 4.13100 Alpha virt. eigenvalues -- 4.22563 4.24548 4.26585 4.43285 4.44273 Alpha virt. eigenvalues -- 4.74403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.640648 0.535430 -0.017468 -0.046492 -0.004989 0.529985 2 C 0.535430 5.044735 0.542359 -0.043967 -0.044734 -0.042896 3 C -0.017468 0.542359 4.649057 0.521109 -0.011226 -0.048161 4 C -0.046492 -0.043967 0.521109 5.063204 0.544921 -0.041720 5 C -0.004989 -0.044734 -0.011226 0.544921 4.630850 0.522979 6 C 0.529985 -0.042896 -0.048161 -0.041720 0.522979 5.082573 7 H -0.045022 0.344649 -0.045390 0.006379 0.000437 0.006356 8 H 0.000506 0.005752 -0.053479 0.350130 -0.042985 0.006400 9 H -0.051794 0.005796 0.000577 0.005779 -0.051303 0.355925 10 C 0.337998 -0.046947 0.006667 0.001138 0.004859 -0.066828 11 H -0.028579 -0.003073 0.000099 -0.000011 -0.000112 0.003633 12 H -0.026592 0.000581 -0.000165 0.000021 -0.000036 -0.002928 13 H -0.025509 0.000247 -0.000161 0.000020 -0.000058 -0.002595 14 C 0.006541 -0.047750 0.337383 -0.065233 0.005205 0.001163 15 H 0.000112 -0.002934 -0.028629 0.003572 -0.000118 -0.000011 16 H -0.000156 0.000386 -0.025645 -0.002649 -0.000050 0.000019 17 H -0.000168 0.000363 -0.026496 -0.002936 -0.000041 0.000022 18 C 0.004967 0.001111 0.006260 -0.048872 0.339631 -0.065840 19 H -0.000109 -0.000012 0.000086 -0.002935 -0.028648 0.003615 20 H -0.000050 0.000020 -0.000156 0.000464 -0.025829 -0.002580 21 H -0.000059 0.000022 -0.000160 0.000425 -0.026628 -0.002901 7 8 9 10 11 12 1 C -0.045022 0.000506 -0.051794 0.337998 -0.028579 -0.026592 2 C 0.344649 0.005752 0.005796 -0.046947 -0.003073 0.000581 3 C -0.045390 -0.053479 0.000577 0.006667 0.000099 -0.000165 4 C 0.006379 0.350130 0.005779 0.001138 -0.000011 0.000021 5 C 0.000437 -0.042985 -0.051303 0.004859 -0.000112 -0.000036 6 C 0.006356 0.006400 0.355925 -0.066828 0.003633 -0.002928 7 H 0.628800 -0.000192 -0.000195 -0.010465 0.007277 0.000109 8 H -0.000192 0.630897 -0.000199 0.000013 0.000000 0.000000 9 H -0.000195 -0.000199 0.633391 -0.008071 0.000020 0.002237 10 C -0.010465 0.000013 -0.008071 5.224243 0.363498 0.361012 11 H 0.007277 0.000000 0.000020 0.363498 0.560827 -0.028885 12 H 0.000109 0.000000 0.002237 0.361012 -0.028885 0.575428 13 H 0.000126 0.000000 0.001994 0.364337 -0.027421 -0.033161 14 C -0.010656 -0.007986 0.000014 -0.000244 -0.000004 0.000003 15 H 0.007316 0.000018 0.000000 -0.000004 -0.000001 0.000000 16 H 0.000113 0.002162 0.000000 0.000003 0.000000 0.000000 17 H 0.000123 0.002094 0.000000 0.000003 0.000000 0.000000 18 C 0.000012 -0.010579 -0.007887 -0.000218 0.000002 0.000001 19 H 0.000000 0.007320 0.000019 0.000002 0.000000 0.000000 20 H 0.000000 0.000111 0.002163 0.000001 0.000000 0.000002 21 H 0.000000 0.000120 0.002065 0.000002 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.025509 0.006541 0.000112 -0.000156 -0.000168 0.004967 2 C 0.000247 -0.047750 -0.002934 0.000386 0.000363 0.001111 3 C -0.000161 0.337383 -0.028629 -0.025645 -0.026496 0.006260 4 C 0.000020 -0.065233 0.003572 -0.002649 -0.002936 -0.048872 5 C -0.000058 0.005205 -0.000118 -0.000050 -0.000041 0.339631 6 C -0.002595 0.001163 -0.000011 0.000019 0.000022 -0.065840 7 H 0.000126 -0.010656 0.007316 0.000113 0.000123 0.000012 8 H 0.000000 -0.007986 0.000018 0.002162 0.002094 -0.010579 9 H 0.001994 0.000014 0.000000 0.000000 0.000000 -0.007887 10 C 0.364337 -0.000244 -0.000004 0.000003 0.000003 -0.000218 11 H -0.027421 -0.000004 -0.000001 0.000000 0.000000 0.000002 12 H -0.033161 0.000003 0.000000 0.000000 0.000000 0.000001 13 H 0.554254 0.000003 0.000000 0.000000 0.000000 0.000002 14 C 0.000003 5.224443 0.363534 0.364290 0.360679 -0.000229 15 H 0.000000 0.363534 0.560419 -0.027278 -0.028952 0.000002 16 H 0.000000 0.364290 -0.027278 0.554906 -0.033420 0.000000 17 H 0.000000 0.360679 -0.028952 -0.033420 0.576269 0.000000 18 C 0.000002 -0.000229 0.000002 0.000000 0.000000 5.223001 19 H 0.000000 -0.000005 0.000000 -0.000001 0.000000 0.363642 20 H -0.000004 0.000003 0.000000 0.000000 0.000000 0.364483 21 H 0.000001 0.000003 0.000000 0.000000 0.000000 0.360878 19 20 21 1 C -0.000109 -0.000050 -0.000059 2 C -0.000012 0.000020 0.000022 3 C 0.000086 -0.000156 -0.000160 4 C -0.002935 0.000464 0.000425 5 C -0.028648 -0.025829 -0.026628 6 C 0.003615 -0.002580 -0.002901 7 H 0.000000 0.000000 0.000000 8 H 0.007320 0.000111 0.000120 9 H 0.000019 0.002163 0.002065 10 C 0.000002 0.000001 0.000002 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000002 -0.000004 13 H 0.000000 -0.000004 0.000001 14 C -0.000005 0.000003 0.000003 15 H 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 C 0.363642 0.364483 0.360878 19 H 0.560429 -0.027288 -0.028964 20 H -0.027288 0.554688 -0.033286 21 H -0.028964 -0.033286 0.575949 Mulliken atomic charges: 1 1 C 0.190800 2 C -0.249138 3 C 0.193539 4 C -0.242348 5 C 0.187876 6 C -0.236212 7 H 0.110224 8 H 0.109898 9 H 0.109470 10 C -0.530998 11 H 0.152730 12 H 0.152375 13 H 0.167926 14 C -0.531154 15 H 0.152955 16 H 0.167320 17 H 0.152459 18 C -0.530368 19 H 0.152850 20 H 0.167258 21 H 0.152537 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.190800 2 C -0.138914 3 C 0.193539 4 C -0.132450 5 C 0.187876 6 C -0.126741 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.057967 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.058420 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.057722 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.121310 2 C -0.135870 3 C 0.132703 4 C -0.130746 5 C 0.109336 6 C -0.126058 7 H 0.004393 8 H 0.005194 9 H 0.005942 10 C 0.090300 11 H -0.016913 12 H -0.039915 13 H -0.028637 14 C 0.090248 15 H -0.016925 16 H -0.028138 17 H -0.041121 18 C 0.089791 19 H -0.016841 20 H -0.027494 21 H -0.040557 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.121310 2 C -0.131477 3 C 0.132703 4 C -0.125551 5 C 0.109336 6 C -0.120117 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.004834 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.004064 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.004899 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1372.9833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= 0.0585 Z= -0.2395 Tot= 0.2541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7678 YY= -51.2021 ZZ= -57.3239 XY= 0.0056 XZ= 0.0335 YZ= -0.0185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3301 YY= 1.8959 ZZ= -4.2260 XY= 0.0056 XZ= 0.0335 YZ= -0.0185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0274 YYY= -0.7240 ZZZ= -0.4262 XYY= 0.1658 XXY= 0.5518 XXZ= -1.2122 XZZ= -0.7765 YZZ= 0.7537 YYZ= -0.9191 XYZ= -0.0396 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.6491 YYYY= -883.1670 ZZZZ= -79.1011 XXXY= 2.2163 XXXZ= -0.8590 YYYX= -2.1320 YYYZ= -1.2341 ZZZX= 0.1076 ZZZY= -0.0517 XXYY= -295.5781 XXZZ= -160.0879 YYZZ= -166.6546 XXYZ= 0.5554 YYXZ= 1.0417 ZZXY= 0.0336 N-N= 4.182426117916D+02 E-N=-1.646273338107D+03 KE= 3.466967111812D+02 Exact polarizability: 113.928 0.005 111.251 -0.018 0.090 50.028 Approx polarizability: 171.426 0.009 166.119 -0.040 0.113 73.139 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008462 0.000078185 0.000003588 2 6 0.000023499 -0.000050253 0.000290954 3 6 -0.000048152 0.000038616 -0.000008916 4 6 0.000019996 0.000017753 0.000288202 5 6 0.000003131 -0.000085145 0.000019361 6 6 -0.000004246 -0.000004403 0.000282312 7 1 -0.000011062 0.000015234 -0.000183106 8 1 -0.000016455 -0.000007269 -0.000178419 9 1 0.000015902 0.000004108 -0.000171875 10 6 0.000008426 -0.000044254 -0.000210684 11 1 0.000002586 0.000004804 -0.000123970 12 1 -0.000175577 0.000065010 0.000115991 13 1 0.000166097 -0.000052878 0.000106133 14 6 0.000014592 -0.000029122 -0.000215329 15 1 -0.000002823 0.000012403 -0.000127686 16 1 -0.000118042 -0.000131528 0.000098822 17 1 0.000117705 0.000135098 0.000130293 18 6 0.000012580 0.000037554 -0.000218648 19 1 -0.000013993 -0.000007898 -0.000129216 20 1 0.000170814 -0.000032276 0.000099307 21 1 -0.000173442 0.000036262 0.000132888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290954 RMS 0.000114520 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 159 basis functions, 300 primitive gaussians, 159 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.2426117916 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 159 RedAO= T NBF= 159 NBsUse= 159 1.00D-06 NBFU= 159 The nuclear repulsion energy is now 418.2426117916 hartrees. Initial guess read from the read-write file: 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(RB+HF-LYP) = -350.202508452 A.U. after 8 cycles Convg = 0.4999D-08 -V/T = 2.0101 S**2 = 0.0000 Range of M.O.s used for correlation: 1 159 NBasis= 159 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 159 NOA= 33 NOB= 33 NVA= 126 NVB= 126 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.37D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 91.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18808 -10.18775 -10.18739 -10.17837 -10.17827 Alpha occ. eigenvalues -- -10.17814 -10.17352 -10.17310 -10.17263 -0.84930 Alpha occ. eigenvalues -- -0.77120 -0.77119 -0.69391 -0.67140 -0.67123 Alpha occ. eigenvalues -- -0.56417 -0.56391 -0.48841 -0.46722 -0.42394 Alpha occ. eigenvalues -- -0.42018 -0.40728 -0.40698 -0.39677 -0.39562 Alpha occ. eigenvalues -- -0.38967 -0.38673 -0.35787 -0.32614 -0.32583 Alpha occ. eigenvalues -- -0.32506 -0.22853 -0.22596 Alpha virt. eigenvalues -- 0.00588 0.01462 0.10014 0.12370 0.12394 Alpha virt. eigenvalues -- 0.13305 0.13882 0.14593 0.15831 0.16968 Alpha virt. eigenvalues -- 0.18143 0.18799 0.19377 0.19713 0.22532 Alpha virt. eigenvalues -- 0.25456 0.25745 0.26335 0.33468 0.34218 Alpha virt. eigenvalues -- 0.38132 0.38791 0.41214 0.49231 0.51395 Alpha virt. eigenvalues -- 0.54687 0.55674 0.56205 0.56288 0.56723 Alpha virt. eigenvalues -- 0.58394 0.58942 0.60331 0.60546 0.63140 Alpha virt. eigenvalues -- 0.65601 0.68668 0.69699 0.71481 0.73278 Alpha virt. eigenvalues -- 0.74953 0.75297 0.75909 0.78092 0.79512 Alpha virt. eigenvalues -- 0.79675 0.85156 0.85647 0.86057 0.87339 Alpha virt. eigenvalues -- 0.88698 0.89776 0.90750 0.91834 0.92558 Alpha virt. eigenvalues -- 0.95548 0.95780 0.97023 1.01354 1.02695 Alpha virt. eigenvalues -- 1.09342 1.12949 1.16993 1.19473 1.20503 Alpha virt. eigenvalues -- 1.20985 1.26789 1.31633 1.37596 1.38950 Alpha virt. eigenvalues -- 1.40409 1.40982 1.41263 1.50698 1.51232 Alpha virt. eigenvalues -- 1.54694 1.57680 1.78330 1.82177 1.84318 Alpha virt. eigenvalues -- 1.86535 1.87402 1.88486 1.89968 1.90148 Alpha virt. eigenvalues -- 1.91337 1.92159 1.92971 1.93472 2.07301 Alpha virt. eigenvalues -- 2.09517 2.12174 2.14237 2.16504 2.17976 Alpha virt. eigenvalues -- 2.21259 2.28238 2.29512 2.30639 2.31687 Alpha virt. eigenvalues -- 2.34313 2.35135 2.36901 2.38607 2.39540 Alpha virt. eigenvalues -- 2.39602 2.48221 2.67596 2.68322 2.69598 Alpha virt. eigenvalues -- 2.81329 2.81637 2.83350 2.83584 2.98078 Alpha virt. eigenvalues -- 3.11601 3.42118 4.10882 4.12512 4.13100 Alpha virt. eigenvalues -- 4.22563 4.24549 4.26585 4.43285 4.44273 Alpha virt. eigenvalues -- 4.74403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.640776 0.535398 -0.017472 -0.046487 -0.004990 0.529952 2 C 0.535398 5.044720 0.542384 -0.043980 -0.044736 -0.042872 3 C -0.017472 0.542384 4.648989 0.521111 -0.011215 -0.048163 4 C -0.046487 -0.043980 0.521111 5.063256 0.544929 -0.041736 5 C -0.004990 -0.044736 -0.011215 0.544929 4.630757 0.523007 6 C 0.529952 -0.042872 -0.048163 -0.041736 0.523007 5.082563 7 H -0.045043 0.344653 -0.045375 0.006380 0.000437 0.006355 8 H 0.000506 0.005753 -0.053475 0.350118 -0.042974 0.006401 9 H -0.051811 0.005794 0.000577 0.005780 -0.051289 0.355929 10 C 0.337863 -0.046915 0.006667 0.001138 0.004859 -0.066797 11 H -0.028580 -0.003045 0.000099 -0.000011 -0.000112 0.003625 12 H -0.025709 0.000459 -0.000158 0.000019 -0.000043 -0.002594 13 H -0.026450 0.000358 -0.000168 0.000021 -0.000051 -0.002906 14 C 0.006542 -0.047766 0.337459 -0.065253 0.005204 0.001163 15 H 0.000112 -0.002950 -0.028629 0.003577 -0.000118 -0.000011 16 H -0.000162 0.000506 -0.026547 -0.002974 -0.000043 0.000021 17 H -0.000161 0.000250 -0.025561 -0.002623 -0.000049 0.000020 18 C 0.004968 0.001111 0.006259 -0.048898 0.339735 -0.065861 19 H -0.000109 -0.000012 0.000086 -0.002957 -0.028648 0.003621 20 H -0.000042 0.000021 -0.000161 0.000586 -0.026720 -0.002910 21 H -0.000066 0.000021 -0.000154 0.000312 -0.025692 -0.002589 7 8 9 10 11 12 1 C -0.045043 0.000506 -0.051811 0.337863 -0.028580 -0.025709 2 C 0.344653 0.005753 0.005794 -0.046915 -0.003045 0.000459 3 C -0.045375 -0.053475 0.000577 0.006667 0.000099 -0.000158 4 C 0.006380 0.350118 0.005780 0.001138 -0.000011 0.000019 5 C 0.000437 -0.042974 -0.051289 0.004859 -0.000112 -0.000043 6 C 0.006355 0.006401 0.355929 -0.066797 0.003625 -0.002594 7 H 0.628801 -0.000192 -0.000195 -0.010454 0.007275 0.000110 8 H -0.000192 0.630902 -0.000199 0.000013 0.000000 0.000000 9 H -0.000195 -0.000199 0.633386 -0.008063 0.000021 0.002186 10 C -0.010454 0.000013 -0.008063 5.224400 0.363592 0.364486 11 H 0.007275 0.000000 0.000021 0.363592 0.560285 -0.027273 12 H 0.000110 0.000000 0.002186 0.364486 -0.027273 0.554425 13 H 0.000125 0.000000 0.002042 0.360807 -0.028988 -0.033199 14 C -0.010663 -0.007990 0.000014 -0.000244 -0.000004 0.000003 15 H 0.007317 0.000018 0.000000 -0.000004 -0.000001 0.000000 16 H 0.000113 0.002212 0.000000 0.000003 0.000000 0.000000 17 H 0.000124 0.002046 0.000000 0.000003 0.000000 0.000000 18 C 0.000012 -0.010586 -0.007894 -0.000218 0.000002 0.000001 19 H 0.000000 0.007322 0.000019 0.000002 0.000000 0.000000 20 H 0.000000 0.000110 0.002213 0.000001 0.000000 0.000002 21 H 0.000000 0.000121 0.002018 0.000001 0.000000 -0.000004 13 14 15 16 17 18 1 C -0.026450 0.006542 0.000112 -0.000162 -0.000161 0.004968 2 C 0.000358 -0.047766 -0.002950 0.000506 0.000250 0.001111 3 C -0.000168 0.337459 -0.028629 -0.026547 -0.025561 0.006259 4 C 0.000021 -0.065253 0.003577 -0.002974 -0.002623 -0.048898 5 C -0.000051 0.005204 -0.000118 -0.000043 -0.000049 0.339735 6 C -0.002906 0.001163 -0.000011 0.000021 0.000020 -0.065861 7 H 0.000125 -0.010663 0.007317 0.000113 0.000124 0.000012 8 H 0.000000 -0.007990 0.000018 0.002212 0.002046 -0.010586 9 H 0.002042 0.000014 0.000000 0.000000 0.000000 -0.007894 10 C 0.360807 -0.000244 -0.000004 0.000003 0.000003 -0.000218 11 H -0.028988 -0.000004 -0.000001 0.000000 0.000000 0.000002 12 H -0.033199 0.000003 0.000000 0.000000 0.000000 0.000001 13 H 0.575744 0.000003 0.000000 0.000000 0.000000 0.000002 14 C 0.000003 5.224355 0.363481 0.360786 0.364212 -0.000229 15 H 0.000000 0.363481 0.560720 -0.028884 -0.027371 0.000002 16 H 0.000000 0.360786 -0.028884 0.576068 -0.033399 0.000000 17 H 0.000000 0.364212 -0.027371 -0.033399 0.554842 0.000000 18 C 0.000002 -0.000229 0.000002 0.000000 0.000000 5.222883 19 H 0.000000 -0.000005 0.000000 -0.000001 0.000000 0.363567 20 H -0.000004 0.000003 0.000000 0.000000 0.000000 0.361000 21 H 0.000001 0.000003 0.000000 0.000000 0.000000 0.364404 19 20 21 1 C -0.000109 -0.000042 -0.000066 2 C -0.000012 0.000021 0.000021 3 C 0.000086 -0.000161 -0.000154 4 C -0.002957 0.000586 0.000312 5 C -0.028648 -0.026720 -0.025692 6 C 0.003621 -0.002910 -0.002589 7 H 0.000000 0.000000 0.000000 8 H 0.007322 0.000110 0.000121 9 H 0.000019 0.002213 0.002018 10 C 0.000002 0.000001 0.000001 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000002 -0.000004 13 H 0.000000 -0.000004 0.000001 14 C -0.000005 0.000003 0.000003 15 H 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 C 0.363567 0.361000 0.364404 19 H 0.560854 -0.028893 -0.027394 20 H -0.028893 0.575735 -0.033256 21 H -0.027394 -0.033256 0.554520 Mulliken atomic charges: 1 1 C 0.190966 2 C -0.249152 3 C 0.193448 4 C -0.242308 5 C 0.187752 6 C -0.236217 7 H 0.110222 8 H 0.109896 9 H 0.109473 10 C -0.531140 11 H 0.153116 12 H 0.167289 13 H 0.152662 14 C -0.531073 15 H 0.152740 16 H 0.152302 17 H 0.167667 18 C -0.530260 19 H 0.152548 20 H 0.152316 21 H 0.167754 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.190966 2 C -0.138930 3 C 0.193448 4 C -0.132413 5 C 0.187752 6 C -0.126744 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.058073 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.058363 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.057643 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.121314 2 C -0.135882 3 C 0.132710 4 C -0.130743 5 C 0.109346 6 C -0.126064 7 H 0.004393 8 H 0.005190 9 H 0.005945 10 C 0.090431 11 H -0.016654 12 H -0.027795 13 H -0.041143 14 C 0.090178 15 H -0.017070 16 H -0.040394 17 H -0.028655 18 C 0.089688 19 H -0.017045 20 H -0.039645 21 H -0.028106 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.121314 2 C -0.131488 3 C 0.132710 4 C -0.125553 5 C 0.109346 6 C -0.120119 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.004840 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.004059 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.004892 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1372.9831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0610 Y= 0.0589 Z= 0.2411 Tot= 0.2556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.7685 YY= -51.2020 ZZ= -57.3230 XY= 0.0028 XZ= -0.0209 YZ= 0.0359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3294 YY= 1.8958 ZZ= -4.2252 XY= 0.0028 XZ= -0.0209 YZ= 0.0359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0297 YYY= -0.7269 ZZZ= 0.4522 XYY= 0.1627 XXY= 0.5487 XXZ= 1.1973 XZZ= -0.7660 YZZ= 0.7672 YYZ= 0.9228 XYZ= -0.0387 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -890.6202 YYYY= -883.1348 ZZZZ= -79.0971 XXXY= 2.2134 XXXZ= 0.5815 YYYX= -2.1447 YYYZ= 0.8533 ZZZX= -0.0337 ZZZY= 0.0897 XXYY= -295.6190 XXZZ= -160.0866 YYZZ= -166.6449 XXYZ= -0.7490 YYXZ= -1.1826 ZZXY= 0.0019 N-N= 4.182426117916D+02 E-N=-1.646273371819D+03 KE= 3.466967083002D+02 Exact polarizability: 113.929 0.007 111.251 0.076 -0.004 50.027 Approx polarizability: 171.427 0.013 166.119 0.092 -0.020 73.137 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012542 0.000081790 -0.000005373 2 6 0.000023046 -0.000050904 -0.000292442 3 6 -0.000045999 0.000037372 0.000009147 4 6 0.000019662 0.000017313 -0.000285086 5 6 0.000001427 -0.000081945 -0.000018326 6 6 -0.000005072 -0.000005212 -0.000282034 7 1 -0.000010428 0.000015625 0.000183398 8 1 -0.000016020 -0.000006644 0.000176677 9 1 0.000016313 0.000004719 0.000172030 10 6 0.000008480 -0.000043611 0.000215991 11 1 -0.000005588 0.000015991 0.000129748 12 1 0.000164695 -0.000057079 -0.000097243 13 1 -0.000169468 0.000054693 -0.000133001 14 6 0.000014987 -0.000029211 0.000212153 15 1 -0.000003694 0.000004800 0.000124623 16 1 0.000117337 0.000141480 -0.000121351 17 1 -0.000119530 -0.000129606 -0.000104143 18 6 0.000012910 0.000037929 0.000212819 19 1 -0.000003938 -0.000003469 0.000123513 20 1 -0.000183708 0.000030770 -0.000117175 21 1 0.000172047 -0.000034800 -0.000103926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292442 RMS 0.000114255 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 3 J= 1 Difference= 7.9585454166D-05 Isotropic polarizability= 91.74 Bohr**3. 1 2 3 1 0.113934D+03 2 0.717651D-02 0.111257D+03 3 0.287113D-01 0.430631D-01 0.500271D+02 Max difference between analytic and numerical dipole moments: I= 2 Difference= 3.4870339661D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 1 D= 3.6387196144D-03 Max difference in off-diagonal hyperpolarizabilities= 5.1468531487D-03 YYX Final packed hyperpolarizability: K= 1 block: 1 1 -0.315244D+02 K= 2 block: 1 2 1 0.426696D+02 2 0.491181D+02 -0.598989D+02 K= 3 block: 1 2 3 1 -0.269254D+00 2 -0.619309D+00 -0.129152D+00 3 -0.247867D+02 0.249682D+02 0.420152D+00 Full mass-weighted force constant matrix: Low frequencies --- -52.5405 -42.9408 -38.5247 -6.3690 -0.0004 0.0005 Low frequencies --- 0.0007 7.6632 14.9440 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.2039255 1.0398547 12.0090647 Diagonal vibrational hyperpolarizability: -1.8580666 4.7405659 -0.0806722 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 -- -52.1116 -42.9120 -38.4970 Red. masses -- 1.0276 1.0304 1.0299 Frc consts -- 0.0016 0.0011 0.0009 IR Inten -- 0.1717 0.1178 0.2094 Raman Activ -- 0.1581 0.1180 0.1952 Depolar (P) -- 0.7498 0.7494 0.7500 Depolar (U) -- 0.8570 0.8567 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 5 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.01 7 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 8 1 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.04 9 1 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.01 10 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 11 1 0.00 0.00 0.01 -0.01 0.01 0.53 0.00 0.00 -0.07 12 1 0.01 0.00 0.02 -0.36 0.33 -0.33 0.06 -0.05 0.07 13 1 -0.01 0.00 0.02 0.37 -0.34 -0.31 -0.06 0.05 0.07 14 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.02 15 1 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.01 -0.52 16 1 -0.01 -0.01 -0.03 0.02 0.08 0.04 0.15 0.47 0.33 17 1 0.01 0.01 -0.03 -0.02 -0.08 0.03 -0.15 -0.47 0.32 18 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.02 19 1 0.01 0.00 0.54 0.00 0.00 0.02 0.00 0.00 -0.01 20 1 0.48 0.11 -0.33 0.00 0.00 0.01 0.01 0.00 -0.02 21 1 -0.49 -0.11 -0.31 0.00 0.00 0.01 -0.01 0.00 -0.02 4 5 6 A A A Frequencies -- 174.6635 219.9352 233.5519 Red. masses -- 2.8132 2.9486 2.9828 Frc consts -- 0.0506 0.0840 0.0959 IR Inten -- 3.7440 0.0086 0.0032 Raman Activ -- 0.0021 3.0233 3.6958 Depolar (P) -- 0.7498 0.7500 0.7500 Depolar (U) -- 0.8570 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 0.07 0.00 0.00 0.08 2 6 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 0.29 3 6 0.00 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 0.03 4 6 0.00 0.00 0.12 0.00 0.00 -0.22 0.00 0.00 -0.20 5 6 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 -0.10 6 6 0.00 0.00 0.14 0.00 0.00 0.27 0.00 0.00 -0.08 7 1 0.00 0.00 0.04 0.00 0.00 -0.11 0.00 0.00 0.50 8 1 0.00 0.00 0.04 0.00 0.00 -0.36 0.00 0.00 -0.36 9 1 0.00 0.00 0.07 0.00 0.00 0.48 0.00 0.00 -0.16 10 6 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.10 11 1 0.00 0.00 -0.34 0.00 0.00 -0.26 0.00 0.00 -0.25 12 1 -0.08 -0.18 -0.22 -0.04 -0.14 -0.12 -0.05 -0.14 -0.13 13 1 0.09 0.18 -0.22 0.04 0.15 -0.12 0.06 0.15 -0.13 14 6 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 -0.05 15 1 0.00 0.00 -0.30 0.00 0.00 0.37 0.00 0.00 -0.11 16 1 -0.15 0.10 -0.20 0.16 -0.15 0.18 -0.05 0.04 -0.06 17 1 0.15 -0.10 -0.20 -0.16 0.15 0.18 0.05 -0.04 -0.06 18 6 0.00 0.00 -0.18 0.00 0.00 -0.02 0.00 0.00 0.14 19 1 0.00 0.00 -0.34 0.00 0.00 -0.06 0.00 0.00 0.33 20 1 -0.01 -0.20 -0.23 -0.01 -0.03 -0.03 0.04 0.20 0.17 21 1 0.01 0.20 -0.23 0.01 0.04 -0.03 -0.04 -0.20 0.17 7 8 9 A A A Frequencies -- 270.0838 271.4112 460.3091 Red. masses -- 2.5126 2.5206 2.4548 Frc consts -- 0.1080 0.1094 0.3065 IR Inten -- 0.4818 0.2716 0.0997 Raman Activ -- 1.3482 0.6040 0.6789 Depolar (P) -- 0.6998 0.7232 0.6772 Depolar (U) -- 0.8234 0.8393 0.8075 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.02 0.06 0.00 -0.11 0.09 0.00 2 6 0.05 -0.04 0.00 0.01 0.09 0.00 -0.13 -0.02 0.00 3 6 0.05 -0.02 0.00 0.02 0.05 0.00 -0.04 -0.12 0.00 4 6 0.06 0.00 0.00 0.04 0.08 0.00 0.11 -0.08 0.00 5 6 0.05 -0.02 0.00 0.02 0.05 0.00 0.15 0.03 0.00 6 6 0.09 -0.03 0.00 0.02 0.05 0.00 0.04 0.12 0.00 7 1 0.06 -0.04 0.00 0.01 0.09 0.00 -0.24 -0.05 0.00 8 1 0.06 -0.01 0.00 0.04 0.08 0.00 0.21 -0.17 0.00 9 1 0.09 -0.03 0.00 0.02 0.06 0.00 0.09 0.29 0.00 10 6 -0.15 0.19 0.00 0.12 -0.04 0.00 0.04 -0.07 0.00 11 1 -0.40 0.08 0.00 0.24 0.01 0.00 0.30 0.04 0.00 12 1 -0.12 0.36 0.00 0.11 -0.12 0.00 0.02 -0.25 0.00 13 1 -0.13 0.35 0.00 0.11 -0.11 0.00 0.03 -0.24 0.00 14 6 0.07 0.00 0.00 -0.06 -0.25 0.00 0.01 0.09 0.00 15 1 0.09 0.01 0.00 -0.36 -0.29 0.00 0.27 0.12 0.00 16 1 0.06 0.02 0.00 0.06 -0.41 0.00 -0.10 0.23 0.00 17 1 0.06 0.02 0.00 0.05 -0.40 0.00 -0.09 0.23 0.00 18 6 -0.20 -0.10 0.00 -0.16 0.01 0.00 -0.07 -0.04 0.00 19 1 -0.34 0.10 0.00 -0.26 0.15 0.00 -0.24 0.19 0.00 20 1 -0.26 -0.24 0.00 -0.20 -0.09 0.00 -0.15 -0.21 0.00 21 1 -0.26 -0.23 0.00 -0.20 -0.08 0.00 -0.15 -0.20 0.00 10 11 12 A A A Frequencies -- 522.1698 523.2577 526.4519 Red. masses -- 5.0351 5.0291 3.0800 Frc consts -- 0.8089 0.8113 0.5029 IR Inten -- 0.8540 0.9544 0.0096 Raman Activ -- 4.7261 4.1827 0.3993 Depolar (P) -- 0.7441 0.7499 0.7497 Depolar (U) -- 0.8533 0.8570 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.07 -0.01 -0.06 -0.18 -0.02 0.01 0.00 -0.24 2 6 -0.06 0.28 -0.01 0.00 0.05 0.00 0.00 -0.01 -0.03 3 6 0.15 0.12 0.02 -0.10 0.17 0.01 0.00 -0.01 0.31 4 6 0.07 0.06 0.00 0.17 0.21 -0.01 -0.01 -0.01 -0.09 5 6 0.00 -0.18 -0.01 0.17 0.01 0.01 0.00 0.01 -0.08 6 6 -0.19 0.03 0.01 0.21 -0.09 0.00 0.00 0.00 0.13 7 1 -0.09 0.27 -0.02 0.26 0.12 0.01 0.00 -0.01 -0.09 8 1 -0.11 0.24 -0.01 0.22 0.17 -0.02 0.00 -0.01 -0.32 9 1 -0.14 0.21 0.03 0.24 0.05 0.01 0.00 -0.01 0.45 10 6 -0.11 -0.04 0.00 -0.20 -0.19 0.00 0.01 0.01 0.00 11 1 -0.02 -0.01 0.01 -0.26 -0.22 0.01 0.01 0.01 0.15 12 1 -0.11 -0.09 0.01 -0.18 -0.13 0.01 0.18 0.19 0.11 13 1 -0.12 -0.10 0.00 -0.20 -0.15 0.01 -0.17 -0.18 0.11 14 6 0.19 -0.02 0.00 -0.22 0.07 0.00 0.00 0.00 0.00 15 1 0.09 -0.03 -0.02 -0.33 0.06 -0.01 0.00 0.00 -0.20 16 1 0.21 -0.06 -0.01 -0.18 0.01 0.00 -0.32 0.10 -0.14 17 1 0.25 -0.08 -0.01 -0.16 0.01 0.00 0.31 -0.10 -0.14 18 6 0.08 -0.28 0.00 0.06 -0.03 0.00 -0.01 0.01 0.00 19 1 0.10 -0.31 0.01 0.02 0.02 0.00 -0.01 0.02 0.06 20 1 0.09 -0.24 0.01 0.05 -0.08 0.00 -0.03 0.11 0.04 21 1 0.09 -0.27 0.01 0.04 -0.07 0.00 0.02 -0.09 0.04 13 14 15 A A A Frequencies -- 531.5323 578.8603 707.8268 Red. masses -- 3.1990 4.0764 2.5320 Frc consts -- 0.5325 0.8048 0.7474 IR Inten -- 0.0074 0.0162 3.7333 Raman Activ -- 0.2490 18.1448 0.0020 Depolar (P) -- 0.7458 0.1011 0.7481 Depolar (U) -- 0.8544 0.1837 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.23 -0.09 -0.08 0.00 0.00 0.00 0.16 2 6 0.00 0.00 0.13 0.00 -0.02 0.00 0.00 0.00 -0.14 3 6 0.01 0.00 -0.09 0.12 -0.04 0.00 0.00 0.00 0.17 4 6 0.00 0.00 -0.10 0.01 0.01 0.00 0.00 0.00 -0.14 5 6 0.00 0.00 0.33 -0.03 0.12 0.00 0.00 0.00 0.16 6 6 -0.01 0.00 -0.04 -0.01 0.01 0.00 0.00 0.00 -0.13 7 1 -0.01 0.00 0.43 0.00 -0.03 0.00 0.00 0.00 -0.50 8 1 -0.01 0.00 -0.32 0.02 0.01 0.00 0.00 0.00 -0.48 9 1 -0.01 0.00 -0.14 -0.01 0.01 0.00 0.00 0.00 -0.47 10 6 0.00 0.00 0.00 -0.20 -0.19 0.00 0.00 0.00 0.03 11 1 0.01 0.01 0.14 -0.18 -0.19 0.00 0.00 0.00 -0.04 12 1 0.16 0.18 0.10 -0.20 -0.21 0.00 -0.11 -0.10 -0.05 13 1 -0.16 -0.18 0.10 -0.20 -0.21 0.00 0.12 0.10 -0.05 14 6 0.01 0.00 0.00 0.27 -0.06 0.00 0.00 0.00 0.03 15 1 0.01 0.00 0.05 0.27 -0.07 0.00 0.00 0.00 -0.04 16 1 0.08 -0.03 0.03 0.28 -0.07 0.00 -0.16 0.03 -0.05 17 1 -0.07 0.03 0.03 0.27 -0.07 0.00 0.16 -0.03 -0.05 18 6 0.00 0.00 0.00 -0.08 0.27 0.00 0.00 0.00 0.03 19 1 0.00 -0.01 -0.20 -0.08 0.27 0.00 0.00 0.00 -0.03 20 1 0.07 -0.33 -0.15 -0.08 0.27 0.00 0.05 -0.14 -0.05 21 1 -0.07 0.34 -0.15 -0.08 0.27 0.00 -0.05 0.14 -0.05 16 17 18 A A A Frequencies -- 861.9434 897.6012 901.5738 Red. masses -- 1.2700 1.3036 1.3064 Frc consts -- 0.5559 0.6188 0.6257 IR Inten -- 17.6876 0.0006 0.0062 Raman Activ -- 0.0027 3.1880 4.2671 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 0.04 3 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 0.08 5 6 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.13 7 1 0.00 0.00 0.53 0.00 0.00 0.73 0.00 0.00 -0.25 8 1 0.00 0.00 0.53 0.00 0.00 -0.60 0.00 0.00 -0.50 9 1 0.00 0.00 0.50 0.00 0.00 -0.15 0.00 0.00 0.79 10 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 11 1 0.00 0.00 -0.08 0.00 0.00 -0.05 0.00 0.00 -0.03 12 1 -0.11 -0.10 -0.05 -0.07 -0.05 -0.03 -0.05 -0.05 -0.02 13 1 0.11 0.10 -0.05 0.07 0.05 -0.03 0.05 0.05 -0.02 14 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 15 1 0.00 0.00 -0.09 0.00 0.00 -0.02 0.00 0.00 0.05 16 1 -0.15 0.03 -0.05 -0.02 0.00 -0.01 0.10 -0.02 0.03 17 1 0.15 -0.03 -0.05 0.03 0.00 -0.01 -0.10 0.02 0.03 18 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.00 -0.08 0.00 0.00 0.06 0.00 0.00 -0.01 20 1 0.04 -0.13 -0.05 -0.04 0.10 0.04 0.01 -0.03 -0.01 21 1 -0.04 0.14 -0.05 0.04 -0.10 0.04 -0.01 0.04 -0.01 19 20 21 A A A Frequencies -- 948.0175 955.8587 1014.8457 Red. masses -- 2.7665 2.8840 5.5294 Frc consts -- 1.4649 1.5525 3.3553 IR Inten -- 2.0511 0.2387 0.1281 Raman Activ -- 0.1662 0.0435 22.4602 Depolar (P) -- 0.7370 0.6925 0.0891 Depolar (U) -- 0.8486 0.8183 0.1637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.08 0.00 0.08 0.04 0.00 -0.02 -0.02 0.00 2 6 -0.10 0.14 0.00 0.17 0.08 0.00 -0.08 0.36 0.00 3 6 0.02 -0.04 0.00 0.12 -0.02 0.00 0.07 -0.01 0.00 4 6 0.19 0.01 0.00 0.01 -0.17 0.00 -0.20 -0.31 0.00 5 6 0.02 -0.11 0.00 0.05 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.09 -0.15 0.00 -0.17 0.09 0.00 0.33 -0.09 0.00 7 1 -0.12 0.14 0.00 0.24 0.10 0.00 -0.08 0.37 0.00 8 1 0.22 -0.02 0.00 0.04 -0.19 0.00 -0.17 -0.36 0.00 9 1 -0.10 -0.20 0.00 -0.18 0.09 0.00 0.35 -0.07 0.00 10 6 0.11 0.04 0.00 -0.05 -0.11 0.00 -0.03 0.01 0.00 11 1 -0.18 -0.08 0.00 -0.37 -0.25 0.00 0.09 0.06 0.00 12 1 0.12 0.30 -0.02 -0.05 0.10 -0.02 -0.02 -0.06 0.01 13 1 0.11 0.29 0.02 -0.06 0.10 0.02 -0.02 -0.06 -0.01 14 6 -0.05 -0.05 0.00 -0.15 0.04 0.00 -0.02 0.05 0.00 15 1 0.38 0.00 0.00 -0.24 0.04 0.00 -0.24 0.02 0.00 16 1 -0.21 0.22 0.03 -0.15 0.02 -0.01 0.02 -0.06 -0.02 17 1 -0.20 0.22 -0.03 -0.15 0.02 0.01 0.02 -0.06 0.02 18 6 -0.07 0.13 0.00 0.05 0.07 0.00 -0.06 0.03 0.00 19 1 0.02 0.03 0.00 -0.23 0.44 0.00 0.08 -0.15 0.00 20 1 0.00 0.26 -0.01 -0.11 -0.22 0.03 0.02 0.15 -0.02 21 1 0.00 0.26 0.01 -0.11 -0.20 -0.03 0.02 0.15 0.02 22 23 24 A A A Frequencies -- 1038.9570 1046.3047 1049.5165 Red. masses -- 1.5847 1.6019 1.5651 Frc consts -- 1.0078 1.0332 1.0157 IR Inten -- 7.1302 0.7171 0.7473 Raman Activ -- 0.7679 4.7421 4.4546 Depolar (P) -- 0.3039 0.2516 0.7414 Depolar (U) -- 0.4661 0.4020 0.8515 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.00 -0.01 0.00 0.00 0.05 0.03 0.00 2 6 0.11 0.01 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 3 6 0.06 -0.03 0.00 0.04 0.01 0.00 -0.01 -0.01 0.00 4 6 0.03 0.01 0.00 0.11 -0.05 0.00 -0.01 0.00 0.00 5 6 -0.02 -0.01 0.00 0.01 -0.06 0.00 -0.03 0.05 0.00 6 6 -0.01 0.01 0.00 -0.05 0.01 0.00 0.03 0.12 0.00 7 1 0.21 0.04 0.00 -0.06 -0.08 0.00 -0.06 -0.01 0.00 8 1 0.00 0.04 0.00 0.21 -0.15 0.00 0.03 -0.04 0.00 9 1 -0.01 -0.03 0.00 -0.03 0.09 0.00 0.08 0.28 0.00 10 6 -0.11 0.04 0.00 -0.01 0.03 0.00 0.04 -0.12 0.00 11 1 0.34 0.23 0.00 0.11 0.08 0.00 -0.45 -0.32 0.00 12 1 -0.11 -0.34 0.04 -0.01 -0.07 0.01 0.03 0.26 -0.05 13 1 -0.09 -0.33 -0.04 0.00 -0.07 -0.01 0.01 0.25 0.05 14 6 -0.08 -0.07 0.00 -0.02 0.13 0.00 -0.01 -0.03 0.00 15 1 0.32 -0.02 0.00 -0.60 0.06 0.00 0.16 -0.01 0.00 16 1 -0.23 0.20 0.03 0.19 -0.24 -0.05 -0.06 0.07 0.01 17 1 -0.23 0.20 -0.03 0.17 -0.24 0.05 -0.06 0.07 -0.01 18 6 -0.07 -0.02 0.00 -0.10 0.02 0.00 -0.08 -0.08 0.00 19 1 0.14 -0.29 0.00 0.14 -0.29 0.00 0.21 -0.47 0.00 20 1 0.06 0.20 -0.03 0.06 0.29 -0.03 0.10 0.21 -0.04 21 1 0.07 0.19 0.03 0.07 0.28 0.03 0.11 0.20 0.04 25 26 27 A A A Frequencies -- 1073.0278 1074.5206 1075.0918 Red. masses -- 1.4969 1.5316 1.5120 Frc consts -- 1.0155 1.0419 1.0297 IR Inten -- 0.2607 11.2002 0.9121 Raman Activ -- 0.7800 0.0732 0.6633 Depolar (P) -- 0.7390 0.7305 0.7473 Depolar (U) -- 0.8499 0.8443 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 0.08 2 6 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 -0.09 4 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 0.08 6 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.04 7 1 0.00 0.00 -0.14 0.00 0.00 0.17 0.00 0.00 -0.02 8 1 0.00 0.00 0.10 0.00 0.00 0.17 0.00 0.00 0.01 9 1 0.00 0.00 -0.02 0.00 0.00 0.10 0.00 0.00 0.14 10 6 0.00 0.00 0.12 0.00 0.00 -0.05 0.00 0.00 -0.08 11 1 -0.01 -0.01 -0.24 0.00 0.00 0.10 0.00 0.01 0.17 12 1 -0.37 -0.28 -0.14 0.16 0.12 0.06 0.27 0.20 0.10 13 1 0.38 0.29 -0.13 -0.16 -0.12 0.06 -0.27 -0.21 0.10 14 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.10 15 1 0.00 0.00 -0.03 0.01 0.00 0.24 -0.01 0.00 -0.20 16 1 -0.06 0.01 -0.02 0.47 -0.06 0.14 -0.38 0.04 -0.12 17 1 0.06 -0.01 -0.02 -0.47 0.06 0.14 0.39 -0.05 -0.11 18 6 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.09 19 1 0.00 0.01 0.20 0.00 0.01 0.16 0.00 0.00 0.18 20 1 -0.15 0.36 0.12 -0.12 0.29 0.09 -0.14 0.32 0.10 21 1 0.15 -0.37 0.11 0.12 -0.29 0.09 0.14 -0.32 0.10 28 29 30 A A A Frequencies -- 1197.9947 1205.4160 1323.0827 Red. masses -- 1.4402 1.4205 2.4778 Frc consts -- 1.2178 1.2161 2.5556 IR Inten -- 0.0764 0.1095 0.9881 Raman Activ -- 1.3556 2.6776 4.7537 Depolar (P) -- 0.7486 0.7469 0.1714 Depolar (U) -- 0.8562 0.8551 0.2926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.00 -0.05 -0.07 0.00 0.20 0.01 0.00 2 6 0.02 -0.04 0.00 0.03 0.03 0.00 -0.03 0.00 0.00 3 6 0.03 0.01 0.00 -0.13 0.04 0.00 -0.10 0.17 0.00 4 6 -0.04 -0.01 0.00 0.00 -0.04 0.00 0.02 -0.03 0.00 5 6 0.03 -0.12 0.00 0.00 0.05 0.00 -0.10 -0.18 0.00 6 6 0.02 0.03 0.00 -0.05 0.02 0.00 0.02 0.03 0.00 7 1 0.27 0.02 0.00 0.70 0.21 0.00 -0.49 -0.11 0.00 8 1 -0.38 0.31 0.00 0.40 -0.45 0.00 0.32 -0.34 0.00 9 1 0.21 0.74 0.00 -0.02 0.14 0.00 0.13 0.41 0.00 10 6 0.04 0.03 0.00 0.02 0.03 0.00 -0.06 0.00 0.00 11 1 0.06 0.04 0.00 0.08 0.06 0.00 0.00 0.01 0.00 12 1 0.04 0.07 0.00 0.03 0.03 0.01 -0.05 -0.19 0.03 13 1 0.04 0.06 0.00 0.03 0.02 -0.01 -0.04 -0.19 -0.03 14 6 -0.01 -0.01 0.00 0.06 -0.02 0.00 0.03 -0.05 0.00 15 1 0.03 -0.01 0.00 0.13 -0.02 0.00 0.22 -0.02 0.00 16 1 -0.03 0.03 0.01 0.07 -0.03 0.01 0.04 0.06 0.05 17 1 -0.03 0.03 -0.01 0.07 -0.03 -0.01 0.04 0.06 -0.05 18 6 -0.01 0.06 0.00 0.00 -0.02 0.00 0.03 0.05 0.00 19 1 -0.05 0.10 0.00 0.02 -0.06 0.00 -0.09 0.21 0.00 20 1 -0.01 0.08 0.00 0.01 -0.02 -0.01 -0.07 0.01 0.05 21 1 -0.01 0.08 0.00 0.01 -0.02 0.01 -0.07 0.01 -0.05 31 32 33 A A A Frequencies -- 1332.3090 1357.5968 1440.1336 Red. masses -- 2.4715 3.1044 1.2362 Frc consts -- 2.5847 3.3711 1.5106 IR Inten -- 0.4176 0.3145 0.0048 Raman Activ -- 7.4282 0.5948 22.4848 Depolar (P) -- 0.1732 0.1930 0.7219 Depolar (U) -- 0.2952 0.3235 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.19 0.00 -0.06 0.12 0.00 -0.01 -0.01 0.00 2 6 0.02 -0.01 0.00 0.20 0.06 0.00 -0.01 0.00 0.00 3 6 0.20 0.03 0.00 -0.08 -0.12 0.00 0.00 0.01 0.00 4 6 0.00 0.02 0.00 -0.15 0.14 0.00 0.00 0.00 0.00 5 6 -0.13 0.16 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.01 0.00 -0.05 -0.21 0.00 0.00 0.00 0.00 7 1 -0.46 -0.15 0.00 -0.47 -0.12 0.00 0.03 0.01 0.00 8 1 0.36 -0.32 0.00 0.35 -0.36 0.00 -0.01 0.01 0.00 9 1 0.09 0.44 0.00 0.14 0.50 0.00 0.01 0.01 0.00 10 6 0.02 0.05 0.00 0.01 -0.01 0.00 0.09 0.08 0.00 11 1 0.17 0.12 0.00 -0.10 -0.06 0.00 -0.43 -0.16 -0.01 12 1 0.07 0.03 0.04 -0.03 0.02 -0.04 -0.29 -0.35 -0.22 13 1 0.08 0.03 -0.04 -0.04 0.02 0.04 -0.29 -0.35 0.22 14 6 -0.05 -0.01 0.00 0.02 0.01 0.00 0.02 0.00 0.00 15 1 -0.07 -0.01 0.00 -0.05 0.00 0.00 -0.07 -0.01 0.00 16 1 -0.14 0.12 0.01 0.04 -0.07 -0.03 -0.07 0.03 -0.03 17 1 -0.14 0.12 -0.01 0.04 -0.07 0.03 -0.07 0.03 0.03 18 6 0.04 -0.04 0.00 -0.02 0.01 0.00 -0.02 0.07 0.00 19 1 0.04 -0.06 0.00 0.02 -0.03 0.00 0.17 -0.20 0.00 20 1 -0.03 -0.18 0.01 0.04 0.06 -0.03 0.04 -0.26 -0.12 21 1 -0.04 -0.18 -0.01 0.04 0.06 0.03 0.04 -0.26 0.12 34 35 36 A A A Frequencies -- 1441.1184 1444.6267 1480.4186 Red. masses -- 1.2343 1.2897 2.1587 Frc consts -- 1.5103 1.5859 2.7875 IR Inten -- 0.0008 0.0085 0.0184 Raman Activ -- 16.8880 43.4599 8.3442 Depolar (P) -- 0.7077 0.2653 0.7368 Depolar (U) -- 0.8288 0.4193 0.8484 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.00 0.05 -0.14 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 3 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.07 0.08 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 0.00 5 6 0.01 -0.01 0.00 0.01 -0.03 0.00 0.18 0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.03 0.00 7 1 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.37 -0.07 0.00 8 1 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.26 0.13 0.00 9 1 -0.01 0.00 0.00 0.00 0.01 0.00 -0.14 -0.08 0.00 10 6 -0.03 -0.03 0.00 -0.05 -0.04 0.00 -0.02 0.06 0.00 11 1 0.14 0.05 0.00 0.21 0.08 0.00 -0.11 0.00 -0.01 12 1 0.10 0.11 0.07 0.14 0.16 0.11 0.18 -0.17 0.17 13 1 0.10 0.11 -0.07 0.15 0.16 -0.11 0.19 -0.18 -0.16 14 6 -0.09 0.02 0.00 0.11 -0.02 0.00 0.02 -0.03 0.00 15 1 0.36 0.06 0.00 -0.38 -0.07 0.00 -0.04 -0.03 0.00 16 1 0.34 -0.12 0.18 -0.36 0.13 -0.19 0.04 0.11 0.07 17 1 0.34 -0.12 -0.18 -0.36 0.13 0.19 0.04 0.11 -0.07 18 6 -0.03 0.09 0.00 -0.03 0.08 0.00 -0.07 -0.04 0.00 19 1 0.24 -0.28 -0.01 0.19 -0.22 0.00 -0.14 0.09 0.01 20 1 0.07 -0.35 -0.18 0.05 -0.28 -0.14 0.34 0.10 -0.24 21 1 0.07 -0.35 0.18 0.05 -0.28 0.14 0.36 0.11 0.23 37 38 39 A A A Frequencies -- 1482.3850 1515.0630 1515.4539 Red. masses -- 2.0783 1.0449 1.0446 Frc consts -- 2.6908 1.4131 1.4135 IR Inten -- 0.0977 8.3537 2.1490 Raman Activ -- 8.3732 13.1585 6.5920 Depolar (P) -- 0.7381 0.7499 0.7499 Depolar (U) -- 0.8493 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.06 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.04 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.06 0.17 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.07 -0.07 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.14 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.15 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.07 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.04 -0.04 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 11 1 0.14 0.02 0.01 0.00 0.00 -0.08 -0.01 0.01 0.45 12 1 -0.17 0.20 -0.18 -0.01 0.06 -0.01 0.03 -0.31 0.04 13 1 -0.18 0.22 0.17 0.00 -0.06 0.00 -0.03 0.30 0.03 14 6 -0.01 -0.07 0.00 0.00 0.00 -0.04 0.00 0.00 0.03 15 1 -0.16 -0.07 -0.01 0.00 -0.01 0.46 0.01 0.01 -0.39 16 1 0.07 0.34 0.23 -0.13 0.29 0.04 0.11 -0.25 -0.03 17 1 0.07 0.35 -0.22 0.13 -0.28 0.03 -0.11 0.24 -0.02 18 6 -0.02 0.02 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 19 1 -0.04 0.04 0.00 0.01 0.00 0.55 0.01 0.00 0.40 20 1 0.06 0.05 -0.05 -0.22 -0.30 0.04 -0.16 -0.22 0.03 21 1 0.07 0.05 0.05 0.21 0.30 0.03 0.16 0.22 0.02 40 41 42 A A A Frequencies -- 1516.2603 1524.6397 1538.5931 Red. masses -- 1.0446 1.0491 1.3061 Frc consts -- 1.4150 1.4369 1.8217 IR Inten -- 4.8008 0.1563 16.4240 Raman Activ -- 43.2078 1.7468 10.8630 Depolar (P) -- 0.7500 0.6615 0.7383 Depolar (U) -- 0.8571 0.7962 0.8495 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.02 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.00 3 6 0.00 0.00 -0.01 0.01 0.01 0.00 -0.04 0.07 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 5 6 0.00 0.00 0.01 -0.02 0.00 0.00 0.09 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.03 0.00 7 1 0.00 0.00 0.01 -0.05 -0.01 0.00 -0.24 -0.07 0.00 8 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.13 0.05 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.11 0.00 10 6 0.00 0.00 -0.04 0.01 -0.03 0.00 0.01 0.00 0.00 11 1 -0.01 0.01 0.55 0.25 0.09 0.00 0.13 0.06 0.00 12 1 0.04 -0.37 0.05 -0.26 0.15 -0.22 -0.11 0.06 -0.09 13 1 -0.03 0.37 0.03 -0.27 0.15 0.20 -0.11 0.07 0.09 14 6 0.00 0.00 -0.03 0.00 0.03 0.00 0.01 0.01 0.00 15 1 0.00 0.00 0.39 0.26 0.05 0.01 0.25 0.03 0.01 16 1 -0.11 0.24 0.03 -0.15 -0.25 -0.21 -0.12 -0.19 -0.17 17 1 0.11 -0.24 0.02 -0.15 -0.26 0.20 -0.12 -0.20 0.16 18 6 0.00 0.00 0.02 -0.02 -0.02 0.00 0.02 0.02 0.00 19 1 -0.01 0.00 -0.24 -0.17 0.20 0.00 0.24 -0.30 -0.01 20 1 0.10 0.14 -0.02 0.29 0.00 -0.21 -0.37 0.04 0.27 21 1 -0.09 -0.13 -0.01 0.30 0.00 0.20 -0.39 0.03 -0.26 43 44 45 A A A Frequencies -- 1540.3955 1660.3374 1662.8410 Red. masses -- 1.3219 5.4954 5.3922 Frc consts -- 1.8480 8.9257 8.7846 IR Inten -- 20.1656 19.1272 22.0280 Raman Activ -- 19.7901 18.4476 19.8741 Depolar (P) -- 0.7063 0.7499 0.7499 Depolar (U) -- 0.8279 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 0.00 -0.01 -0.25 0.00 -0.24 0.03 0.00 2 6 0.01 -0.05 0.00 0.10 0.13 0.00 0.34 0.06 0.00 3 6 0.06 0.06 0.00 -0.03 -0.25 0.00 -0.24 0.00 0.00 4 6 -0.04 0.02 0.00 -0.12 0.22 0.00 0.25 -0.15 0.00 5 6 0.00 -0.06 0.00 -0.01 -0.24 0.00 -0.26 0.02 0.00 6 6 0.04 0.03 0.00 0.07 0.36 0.00 0.11 0.03 0.00 7 1 0.04 -0.05 0.00 -0.21 0.04 0.00 -0.47 -0.15 0.00 8 1 0.13 -0.16 0.00 0.30 -0.20 0.00 -0.26 0.35 0.00 9 1 -0.01 -0.19 0.00 -0.17 -0.55 0.00 0.07 -0.11 0.00 10 6 0.00 0.03 0.00 0.01 0.03 0.00 0.02 0.01 0.00 11 1 -0.33 -0.13 -0.01 0.11 0.07 0.00 -0.13 -0.06 0.00 12 1 0.32 -0.14 0.25 -0.03 0.00 -0.03 0.12 0.02 0.07 13 1 0.33 -0.15 -0.24 -0.03 0.01 0.02 0.12 0.02 -0.07 14 6 -0.01 0.02 0.00 0.00 0.02 0.00 0.03 -0.01 0.00 15 1 0.30 0.05 0.01 -0.18 0.00 0.00 -0.04 -0.01 0.00 16 1 -0.18 -0.24 -0.22 0.09 0.04 0.06 0.08 0.02 0.04 17 1 -0.18 -0.25 0.21 0.09 0.04 -0.06 0.08 0.02 -0.04 18 6 -0.01 0.01 0.00 0.00 0.03 0.00 0.02 -0.01 0.00 19 1 -0.04 0.06 0.00 -0.02 0.05 0.00 -0.10 0.14 0.00 20 1 0.06 0.01 -0.04 -0.01 0.02 0.01 0.10 -0.08 -0.08 21 1 0.06 0.01 0.04 -0.01 0.02 -0.01 0.10 -0.08 0.07 46 47 48 A A A Frequencies -- 3041.1782 3041.4784 3042.2392 Red. masses -- 1.0374 1.0374 1.0375 Frc consts -- 5.6529 5.6544 5.6575 IR Inten -- 43.9734 57.5893 0.0990 Raman Activ -- 35.2566 14.5171 471.6397 Depolar (P) -- 0.7454 0.6033 0.0060 Depolar (U) -- 0.8541 0.7526 0.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 8 1 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 10 6 0.03 0.02 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 11 1 0.13 -0.28 0.01 0.08 -0.18 0.00 -0.10 0.22 0.00 12 1 -0.25 0.04 0.35 -0.16 0.03 0.22 0.20 -0.04 -0.28 13 1 -0.25 0.04 -0.37 -0.16 0.02 -0.24 0.20 -0.03 0.30 14 6 0.00 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 15 1 0.00 0.00 0.00 -0.03 0.34 0.00 -0.02 0.27 0.00 16 1 0.00 0.00 0.01 -0.22 -0.18 0.40 -0.18 -0.15 0.32 17 1 0.00 0.00 -0.01 -0.22 -0.18 -0.41 -0.18 -0.14 -0.33 18 6 -0.02 0.03 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 19 1 -0.26 -0.18 0.00 0.16 0.11 0.00 -0.19 -0.14 0.00 20 1 0.25 -0.09 0.36 -0.15 0.06 -0.23 0.19 -0.07 0.27 21 1 0.24 -0.10 -0.38 -0.15 0.06 0.24 0.18 -0.07 -0.28 49 50 51 A A A Frequencies -- 3092.4863 3092.5821 3092.8795 Red. masses -- 1.1008 1.1009 1.1009 Frc consts -- 6.2028 6.2034 6.2045 IR Inten -- 2.8455 6.5911 57.4318 Raman Activ -- 96.9393 149.3505 39.6740 Depolar (P) -- 0.7499 0.7499 0.7499 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.08 11 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.02 12 1 -0.08 0.01 0.11 -0.22 0.04 0.28 0.36 -0.06 -0.47 13 1 0.08 -0.01 0.11 0.21 -0.03 0.29 -0.34 0.05 -0.47 14 6 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.04 15 1 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.01 16 1 -0.12 -0.10 0.20 0.28 0.23 -0.46 0.14 0.12 -0.24 17 1 0.12 0.09 0.20 -0.27 -0.22 -0.47 -0.14 -0.11 -0.24 18 6 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.03 19 1 0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 20 1 -0.37 0.14 -0.51 -0.09 0.03 -0.12 -0.14 0.05 -0.19 21 1 0.35 -0.14 -0.51 0.09 -0.03 -0.12 0.13 -0.05 -0.19 52 53 54 A A A Frequencies -- 3122.1531 3122.6496 3123.1421 Red. masses -- 1.1009 1.1008 1.1007 Frc consts -- 6.3229 6.3240 6.3259 IR Inten -- 16.1465 16.3828 19.2490 Raman Activ -- 52.9481 56.8577 54.6187 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.05 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 8 1 -0.01 -0.01 0.00 0.03 0.04 0.00 -0.02 -0.02 0.00 9 1 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 10 6 0.05 -0.07 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 11 1 -0.34 0.78 -0.02 -0.11 0.26 -0.01 0.01 -0.03 0.00 12 1 -0.17 0.02 0.25 -0.06 0.01 0.08 0.01 0.00 -0.01 13 1 -0.15 0.01 -0.23 -0.05 0.00 -0.08 0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.09 0.00 15 1 0.00 -0.02 0.00 -0.02 0.15 0.00 -0.10 0.88 0.01 16 1 0.00 0.00 0.01 0.02 0.02 -0.04 0.14 0.10 -0.25 17 1 0.00 0.00 -0.01 0.02 0.02 0.04 0.13 0.09 0.24 18 6 -0.03 -0.01 0.00 0.08 0.03 0.00 -0.01 -0.01 0.00 19 1 0.23 0.17 0.00 -0.67 -0.50 0.01 0.12 0.09 0.00 20 1 0.05 -0.02 0.08 -0.15 0.07 -0.24 0.03 -0.01 0.04 21 1 0.04 -0.02 -0.08 -0.13 0.07 0.23 0.02 -0.01 -0.04 55 56 57 A A A Frequencies -- 3160.5198 3166.2985 3169.5391 Red. masses -- 1.0896 1.0896 1.0900 Frc consts -- 6.4127 6.4360 6.4515 IR Inten -- 25.3821 29.1718 11.4781 Raman Activ -- 69.3274 66.0804 127.0158 Depolar (P) -- 0.3904 0.4618 0.1703 Depolar (U) -- 0.5615 0.6318 0.2911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.01 -0.03 0.00 0.02 -0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 -0.06 -0.06 0.00 0.02 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.02 -0.10 0.00 -0.10 0.36 0.00 -0.24 0.88 0.00 8 1 0.10 0.10 0.00 0.65 0.65 0.00 -0.25 -0.26 0.00 9 1 0.95 -0.25 0.00 -0.09 0.02 0.00 0.14 -0.04 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.02 0.05 0.00 12 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.05 0.00 16 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 -0.01 0.00 20 1 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 120.09390 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 1035.225851040.169412041.81905 X 1.00000 -0.00243 -0.00020 Y 0.00243 1.00000 -0.00033 Z 0.00021 0.00033 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08367 0.08327 0.04242 Rotational constants (GHZ): 1.74333 1.73505 0.88389 3 imaginary frequencies ignored. Zero-point vibrational energy 480917.5 (Joules/Mol) 114.94203 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 251.30 316.44 336.03 388.59 390.50 (Kelvin) 662.28 751.28 752.85 757.45 764.76 832.85 1018.40 1240.14 1291.45 1297.16 1363.98 1375.27 1460.13 1494.83 1505.40 1510.02 1543.85 1545.99 1546.82 1723.65 1734.32 1903.62 1916.89 1953.28 2072.03 2073.45 2078.49 2129.99 2132.82 2179.84 2180.40 2181.56 2193.61 2213.69 2216.28 2388.85 2392.45 4375.57 4376.00 4377.10 4449.39 4449.53 4449.96 4492.08 4492.79 4493.50 4547.28 4555.59 4560.25 Zero-point correction= 0.183172 (Hartree/Particle) Thermal correction to Energy= 0.190514 Thermal correction to Enthalpy= 0.191458 Thermal correction to Gibbs Free Energy= 0.151427 Sum of electronic and zero-point Energies= -350.019247 Sum of electronic and thermal Energies= -350.011904 Sum of electronic and thermal Enthalpies= -350.010960 Sum of electronic and thermal Free Energies= -350.050991 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.549 29.305 84.252 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.264 Rotational 0.889 2.981 29.176 Vibrational 117.772 23.343 14.812 Vibration 1 0.627 1.874 2.385 Vibration 2 0.647 1.811 1.960 Vibration 3 0.654 1.790 1.851 Vibration 4 0.674 1.728 1.596 Vibration 5 0.675 1.726 1.587 Vibration 6 0.818 1.338 0.765 Vibration 7 0.877 1.201 0.605 Vibration 8 0.878 1.199 0.602 Vibration 9 0.881 1.191 0.595 Vibration 10 0.887 1.180 0.584 Vibration 11 0.935 1.077 0.487 Q Log10(Q) Ln(Q) Total Bot 0.223050D-69 -69.651598 -160.378731 Total V=0 0.399394D+15 14.601402 33.620970 Vib (Bot) 0.812346D-83 -83.090259 -191.322392 Vib (Bot) 1 0.115202D+01 0.061459 0.141515 Vib (Bot) 2 0.899397D+00 -0.046048 -0.106030 Vib (Bot) 3 0.841998D+00 -0.074689 -0.171977 Vib (Bot) 4 0.715531D+00 -0.145372 -0.334731 Vib (Bot) 5 0.711548D+00 -0.147796 -0.340312 Vib (Bot) 6 0.369414D+00 -0.432487 -0.995837 Vib (Bot) 7 0.308506D+00 -0.510736 -1.176014 Vib (Bot) 8 0.307556D+00 -0.512075 -1.179097 Vib (Bot) 9 0.304789D+00 -0.516000 -1.188134 Vib (Bot) 10 0.300453D+00 -0.522223 -1.202463 Vib (Bot) 11 0.263546D+00 -0.579144 -1.333529 Vib (V=0) 0.145459D+02 1.162741 2.677309 Vib (V=0) 1 0.175584D+01 0.244486 0.562950 Vib (V=0) 2 0.152904D+01 0.184418 0.424638 Vib (V=0) 3 0.147927D+01 0.170046 0.391546 Vib (V=0) 4 0.137292D+01 0.137644 0.316938 Vib (V=0) 5 0.136966D+01 0.136611 0.314559 Vib (V=0) 6 0.112166D+01 0.049863 0.114814 Vib (V=0) 7 0.108752D+01 0.036436 0.083897 Vib (V=0) 8 0.108702D+01 0.036237 0.083439 Vib (V=0) 9 0.108557D+01 0.035659 0.082109 Vib (V=0) 10 0.108333D+01 0.034760 0.080038 Vib (V=0) 11 0.106520D+01 0.027433 0.063167 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517293D+08 7.713737 17.761535 Rotational 0.530792D+06 5.724925 13.182126 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010082 0.000078871 -0.000000882 2 6 0.000034962 -0.000041781 -0.000000741 3 6 -0.000054677 0.000023615 0.000000110 4 6 0.000014152 0.000021160 0.000001563 5 6 0.000024374 -0.000079084 0.000000506 6 6 -0.000002482 -0.000005731 0.000000137 7 1 -0.000014697 0.000012626 0.000000146 8 1 -0.000014213 -0.000011385 -0.000000871 9 1 0.000014888 0.000008447 0.000000076 10 6 0.000012629 -0.000040325 0.000002293 11 1 -0.000003747 0.000010156 0.000002785 12 1 -0.000003007 0.000002872 0.000001029 13 1 0.000001410 0.000000968 -0.000004619 14 6 0.000025381 -0.000018323 -0.000001392 15 1 -0.000006010 0.000007358 -0.000001473 16 1 -0.000003678 0.000002082 -0.000002774 17 1 -0.000003673 -0.000000195 0.000004328 18 6 -0.000004406 0.000039789 -0.000002631 19 1 -0.000006790 -0.000008309 -0.000002769 20 1 -0.000002748 -0.000002841 -0.000000544 21 1 0.000002413 0.000000027 0.000005724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079084 RMS 0.000020414 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C -0.000010( 1) 0.000079( 22) -0.000001( 43) 2 C 0.000035( 2) -0.000042( 23) -0.000001( 44) 3 C -0.000055( 3) 0.000024( 24) 0.000000( 45) 4 C 0.000014( 4) 0.000021( 25) 0.000002( 46) 5 C 0.000024( 5) -0.000079( 26) 0.000001( 47) 6 C -0.000002( 6) -0.000006( 27) 0.000000( 48) 7 H -0.000015( 7) 0.000013( 28) 0.000000( 49) 8 H -0.000014( 8) -0.000011( 29) -0.000001( 50) 9 H 0.000015( 9) 0.000008( 30) 0.000000( 51) 10 C 0.000013( 10) -0.000040( 31) 0.000002( 52) 11 H -0.000004( 11) 0.000010( 32) 0.000003( 53) 12 H -0.000003( 12) 0.000003( 33) 0.000001( 54) 13 H 0.000001( 13) 0.000001( 34) -0.000005( 55) 14 C 0.000025( 14) -0.000018( 35) -0.000001( 56) 15 H -0.000006( 15) 0.000007( 36) -0.000001( 57) 16 H -0.000004( 16) 0.000002( 37) -0.000003( 58) 17 H -0.000004( 17) 0.000000( 38) 0.000004( 59) 18 C -0.000004( 18) 0.000040( 39) -0.000003( 60) 19 H -0.000007( 19) -0.000008( 40) -0.000003( 61) 20 H -0.000003( 20) -0.000003( 41) -0.000001( 62) 21 H 0.000002( 21) 0.000000( 42) 0.000006( 63) ------------------------------------------------------------------------ Internal Forces: Max 0.000079084 RMS 0.000020414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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. Eigenvalues --- -0.00010 -0.00007 -0.00006 0.00371 0.00536 Eigenvalues --- 0.00599 0.00681 0.00691 0.01882 0.02952 Eigenvalues --- 0.03138 0.03243 0.03781 0.03819 0.03869 Eigenvalues --- 0.06313 0.06400 0.06441 0.07292 0.08166 Eigenvalues --- 0.08195 0.09535 0.09817 0.10922 0.11534 Eigenvalues --- 0.11698 0.11746 0.11923 0.12016 0.15522 Eigenvalues --- 0.15536 0.18357 0.20572 0.22592 0.22939 Eigenvalues --- 0.25158 0.29942 0.29997 0.30701 0.51383 Eigenvalues --- 0.53844 0.53990 0.68501 0.68783 0.74190 Eigenvalues --- 0.74286 0.76864 0.77089 0.81631 0.82631 Eigenvalues --- 0.82858 0.85440 0.98746 1.05557 1.05607 Eigenvalues --- 1.24971 1.25119 Eigenvalue 1 out of range, new value = 0.000103 Eigenvector: 1 X1 -0.00002 Y1 0.00019 Z1 0.01701 X2 0.00011 Y2 0.00006 Z2 -0.01197 X3 0.00017 Y3 -0.00012 Z3 -0.02005 X4 0.00019 Y4 0.00006 Z4 0.00038 X5 0.00034 Y5 0.00018 Z5 0.02269 X6 0.00016 Y6 0.00013 Z6 0.03606 X7 -0.00002 Y7 -0.00002 Z7 -0.02072 X8 0.00022 Y8 0.00002 Z8 0.00203 X9 0.00014 Y9 0.00026 Z9 0.06542 X10 -0.00010 Y10 0.00020 Z10 0.03609 X11 0.00019 Y11 0.00025 Z11 0.02845 X12 0.01473 Y12 0.00450 Z12 0.04775 X13 -0.01531 Y13 -0.00415 Z13 0.04726 X14 0.00017 Y14 -0.00016 Z14 -0.04414 X15 -0.00008 Y15 -0.00045 Z15 -0.02635 X16 -0.01371 Y16 -0.02164 Z16 -0.06355 X17 0.01432 Y17 0.02159 Z17 -0.06305 X18 -0.00024 Y18 -0.00006 Z18 -0.00964 X19 0.00757 Y19 0.00391 Z19 0.53945 X20 0.43171 Y20 0.22930 Z20 -0.31875 X21 -0.44169 Y21 -0.23476 Z21 -0.30267 Eigenvalue 2 out of range, new value = 0.000072 Eigenvector: 1 X1 -0.00040 Y1 0.00021 Z1 0.02680 X2 -0.00023 Y2 0.00004 Z2 -0.00257 X3 -0.00021 Y3 -0.00016 Z3 -0.02586 X4 -0.00016 Y4 0.00005 Z4 -0.01826 X5 0.00001 Y5 0.00022 Z5 0.01691 X6 -0.00021 Y6 0.00015 Z6 0.04292 X7 -0.00028 Y7 -0.00001 Z7 -0.00377 X8 0.00000 Y8 -0.00006 Z8 -0.03249 X9 -0.00019 Y9 0.00029 Z9 0.07739 X10 0.00036 Y10 -0.00011 Z10 -0.00371 X11 -0.00951 Y11 0.00475 Z11 0.54031 X12 -0.42736 Y12 0.22450 Z12 -0.31177 X13 0.43992 Y13 -0.23056 Z13 -0.29169 X14 -0.00021 Y14 -0.00021 Z14 -0.04286 X15 -0.00025 Y15 0.00073 Z15 -0.13117 X16 -0.01037 Y16 0.07327 Z16 -0.00278 X17 0.00998 Y17 -0.07468 Z17 -0.00444 X18 0.00010 Y18 0.00024 Z18 0.03068 X19 0.00025 Y19 0.00036 Z19 0.04358 X20 0.00366 Y20 0.01147 Z20 0.02883 X21 -0.00354 Y21 -0.01111 Z21 0.02909 Eigenvalue 3 out of range, new value = 0.000059 Eigenvector: 1 X1 0.00018 Y1 -0.00004 Z1 0.01886 X2 0.00008 Y2 -0.00003 Z2 0.00088 X3 0.00004 Y3 0.00010 Z3 -0.02096 X4 0.00002 Y4 -0.00003 Z4 -0.03695 X5 -0.00007 Y5 -0.00004 Z5 -0.01956 X6 0.00007 Y6 0.00001 Z6 0.00930 X7 0.00014 Y7 -0.00001 Z7 0.00152 X8 0.00001 Y8 -0.00005 Z8 -0.06705 X9 0.00006 Y9 -0.00010 Z9 0.01656 X10 -0.00005 Y10 0.00004 Z10 0.04632 X11 0.00138 Y11 -0.00045 Z11 -0.02325 X12 0.06644 Y12 -0.01928 Z12 0.09558 X13 -0.06840 Y13 0.02005 Z13 0.09274 X14 -0.00001 Y14 0.00003 Z14 0.01567 X15 0.00091 Y15 0.00627 Z15 -0.52579 X16 0.02114 Y16 0.48465 Z16 0.32016 X17 -0.02216 Y17 -0.49125 Z17 0.30907 X18 -0.00003 Y18 0.00001 Z18 -0.04289 X19 0.00039 Y19 -0.00012 Z19 -0.03172 X20 0.01965 Y20 -0.00353 Z20 -0.05826 X21 -0.02012 Y21 0.00371 Z21 -0.05773 Angle between quadratic step and forces= 87.00 degrees. Linear search not attempted -- first point. TrRot= -0.000019 0.000012 -0.000038 0.000000 0.000056 0.000000 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.32811 -0.00001 0.00000 -0.00010 -0.00012 -1.32823 Y1 -2.30973 0.00008 0.00000 0.00017 0.00018 -2.30955 Z1 0.00048 0.00000 0.00000 0.00141 0.00145 0.00193 X2 1.31857 0.00003 0.00000 -0.00008 -0.00010 1.31847 Y2 -2.27109 -0.00004 0.00000 0.00004 0.00005 -2.27104 Z2 0.00033 0.00000 0.00000 0.00053 0.00042 0.00075 X3 2.66851 -0.00005 0.00000 -0.00015 -0.00017 2.66834 Y3 -0.00059 0.00002 0.00000 0.00006 0.00007 -0.00052 Z3 -0.00048 0.00000 0.00000 -0.00121 -0.00140 -0.00188 X4 1.31238 0.00001 0.00000 -0.00005 -0.00006 1.31231 Y4 2.27313 0.00002 0.00000 0.00007 0.00008 2.27322 Z4 -0.00132 0.00000 0.00000 -0.00224 -0.00236 -0.00367 X5 -1.32874 0.00002 0.00000 -0.00001 -0.00003 -1.32876 Y5 2.30430 -0.00008 0.00000 -0.00006 -0.00005 2.30426 Z5 -0.00031 0.00000 0.00000 -0.00060 -0.00056 -0.00087 X6 -2.62111 0.00000 0.00000 -0.00011 -0.00013 -2.62125 Y6 -0.00609 -0.00001 0.00000 0.00007 0.00008 -0.00601 Z6 0.00057 0.00000 0.00000 0.00121 0.00132 0.00189 X7 2.34786 -0.00001 0.00000 -0.00023 -0.00025 2.34761 Y7 -4.05207 0.00001 0.00000 0.00002 0.00003 -4.05204 Z7 0.00059 0.00000 0.00000 0.00096 0.00079 0.00138 X8 2.33761 -0.00001 0.00000 -0.00017 -0.00019 2.33742 Y8 4.05733 -0.00001 0.00000 0.00008 0.00009 4.05742 Z8 -0.00245 0.00000 0.00000 -0.00414 -0.00431 -0.00676 X9 -4.67979 0.00001 0.00000 -0.00006 -0.00008 -4.67987 Y9 -0.00577 0.00001 0.00000 0.00026 0.00027 -0.00549 Z9 0.00100 0.00000 0.00000 0.00215 0.00237 0.00337 X10 -2.76127 0.00001 0.00000 0.00026 0.00024 -2.76103 Y10 -4.78191 -0.00004 0.00000 -0.00013 -0.00012 -4.78202 Z10 -0.00328 0.00000 0.00000 -0.00122 -0.00110 -0.00438 X11 -1.47461 0.00000 0.00000 -0.00016 -0.00018 -1.47479 Y11 -6.40130 0.00001 0.00000 0.00048 0.00049 -6.40081 Z11 0.03486 0.00000 0.00000 0.03717 0.03722 0.07207 X12 -4.01493 0.00000 0.00000 -0.03011 -0.03004 -4.04497 Y12 -4.93437 0.00000 0.00000 0.01537 0.01539 -4.91899 Z12 1.64112 0.00000 0.00000 -0.02312 -0.02293 1.61819 X13 -3.95259 0.00000 0.00000 0.03152 0.03140 -3.92119 Y13 -4.96499 0.00000 0.00000 -0.01633 -0.01632 -4.98131 Z13 -1.69071 0.00000 0.00000 -0.02173 -0.02155 -1.71226 X14 5.52556 0.00003 0.00000 -0.00008 -0.00010 5.52546 Y14 0.01554 -0.00002 0.00000 -0.00016 -0.00015 0.01539 Z14 0.00140 0.00000 0.00000 -0.00011 -0.00046 0.00095 X15 6.29190 -0.00001 0.00000 -0.00026 -0.00028 6.29162 Y15 -1.90575 0.00001 0.00000 0.00003 0.00004 -1.90571 Z15 -0.01964 0.00000 0.00000 -0.02149 -0.02188 -0.04152 X16 6.27912 0.00000 0.00000 0.00054 0.00043 6.27954 Y16 1.01303 0.00000 0.00000 0.01885 0.01886 1.03189 Z16 -1.65289 0.00000 0.00000 0.01173 0.01135 -1.64154 X17 6.27695 0.00000 0.00000 -0.00072 -0.00065 6.27630 Y17 0.97492 0.00000 0.00000 -0.01952 -0.01952 0.95541 Z17 1.67925 0.00000 0.00000 0.01136 0.01097 1.69022 X18 -2.77304 0.00000 0.00000 0.00005 0.00003 -2.77301 Y18 4.76998 0.00004 0.00000 0.00012 0.00013 4.77011 Z18 0.00232 0.00000 0.00000 0.00170 0.00182 0.00414 X19 -1.49453 -0.00001 0.00000 -0.00035 -0.00037 -1.49490 Y19 6.39589 -0.00001 0.00000 -0.00019 -0.00018 6.39572 Z19 -0.02794 0.00000 0.00000 -0.02977 -0.02972 -0.05766 X20 -4.02119 0.00000 0.00000 -0.02488 -0.02498 -4.04618 Y20 4.91843 0.00000 0.00000 -0.01283 -0.01282 4.90561 Z20 -1.64673 0.00000 0.00000 0.01955 0.01973 -1.62700 X21 -3.97228 0.00000 0.00000 0.02557 0.02564 -3.94663 Y21 4.94330 0.00000 0.00000 0.01336 0.01338 4.95668 Z21 1.68518 0.00001 0.00000 0.01867 0.01885 1.70403 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.037216 0.001800 NO RMS Displacement 0.012298 0.001200 NO Predicted change in Energy=-1.202873D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C9H12|PCUSER|17-Dec-2010|0||# B3LYP/ 6-31G* POP=FULL GFPRINT FREQ=RAMAN||Mesitylene ( 1,3,5-Trimethylbenzen e )||0,1|C,-0.7028064141,-1.2222576212,0.0002537413|C,0.6977573028,-1. 2018085789,0.0001767307|C,1.4121123543,-0.0003100984,-0.0002546485|C,0 .6944791666,1.2028909851,-0.0006974491|C,-0.7031366238,1.2193846632,-0 .0001625625|C,-1.3870341787,-0.0032223855,0.0003013001|H,1.2424349776, -2.1442630361,0.0003144812|H,1.2370083323,2.1470467974,-0.0012952078|H ,-2.4764373312,-0.0030508687,0.0005267194|C,-1.4611999998,-2.530475146 7,-0.0017345921|H,-0.7803274402,-3.3874204229,0.018446545|H,-2.1246085 176,-2.6111571859,0.868445753|H,-2.0916218767,-2.627360351,-0.89468538 86|C,2.9240021697,0.0082246572,0.0007421667|H,3.3295297614,-1.00847984 06,-0.0103907632|H,3.3227653494,0.5360736181,-0.874669076|H,3.32161927 13,0.5159054924,0.8886214485|C,-1.4674284467,2.524163716,0.0012289904| H,-0.7908723959,3.3845608164,-0.0147848819|H,-2.1279230127,2.602720253 6,-0.8714122186|H,-2.1020390996,2.6158835818,0.8917605271||Version=x86 -Win32-G03RevB.04|State=1-A|HF=-350.2024185|RMSD=3.328e-009|RMSF=2.041 e-005|Dipole=-0.029286,0.0160909,0.0003095|DipoleDeriv=0.1236047,0.193 7883,0.0007935,0.14713,0.2428045,0.0012048,0.0028228,0.0047323,-0.0023 764,-0.2029981,-0.1570992,-0.0000765,-0.1424361,-0.0503312,-0.0002002, -0.0003793,-0.0004263,-0.1543648,0.3650853,0.0102649,0.0006378,0.04103 8,0.0281977,-0.0001725,0.0031741,-0.0006189,0.0047694,-0.2004902,0.156 1921,-0.0000598,0.1374008,-0.0399293,-0.0001323,-0.0000761,-0.0003155, -0.151671,0.0989048,-0.1872779,-0.0006595,-0.1584966,0.2390147,0.00070 17,-0.002764,0.0032838,-0.0099863,0.0528808,0.0015523,-0.0001514,0.015 8377,-0.2817387,-0.0002665,-0.000168,-0.000619,-0.1493141,0.0072832,0. 08534,0.0001358,0.0859101,-0.0911108,0.0001435,0.0000873,0.0002619,0.0 969747,0.0153678,-0.081234,0.0000695,-0.0861137,-0.0937796,0.0001908,0 .000219,0.0004419,0.093954,-0.1377136,-0.0004728,0.0000629,0.0004552,0 .0645358,0.0001837,0.0001456,0.0002915,0.0909851,0.0605569,-0.0838831, -0.0000334,-0.0119842,0.0976135,0.0001751,-0.0033158,-0.0057504,0.1129 5,-0.0270481,0.1266986,-0.0028562,0.0336086,-0.090467,0.0022929,-0.001 3941,0.0038436,0.0671132,-0.0280472,-0.0640997,0.0953502,-0.0375283,-0 .0170569,-0.0078094,0.1065451,0.0365674,-0.0564367,-0.0214442,-0.06597 83,-0.0931461,-0.0421849,-0.0199141,0.0044217,-0.1043296,-0.0388934,-0 .0632892,0.0492771,-0.0038894,0.0001095,-0.0758464,0.1082447,0.0000055 ,-0.003688,0.0002301,0.1131411,-0.005917,0.021493,0.0002994,0.1149139, -0.1118596,-0.0020032,0.0014385,-0.001689,0.0667533,-0.0647012,-0.0187 622,0.0413865,-0.0429978,0.0201889,0.0859432,0.0849168,0.0741464,-0.05 82687,-0.0666944,-0.0181453,-0.0424319,-0.0409078,0.0240897,-0.0839489 ,-0.0854433,-0.0724538,-0.0620429,0.0586527,0.0829424,0.0000542,0.0131 375,0.0963786,0.0001121,0.0029165,-0.0042319,0.114206,-0.0263756,-0.12 62942,0.0022685,-0.0323032,-0.091367,0.0018273,0.0010783,0.0030468,0.0 6687,-0.0276653,0.0636982,-0.0949333,0.038776,-0.0157313,-0.0082544,-0 .1065924,0.0359869,-0.0572912,-0.0225183,0.0651662,0.0931802,0.0425913 ,-0.0177826,0.0055852,0.1048068,-0.0378345,-0.0626755|Polar=113.750016 3,0.6776973,111.4407336,0.0165434,0.0490416,50.0270939|PolarDeriv=-0.6 214847,-2.0234917,-6.2201769,0.0287294,-0.0420079,-0.3162254,-4.722894 1,-5.1263637,-7.2750113,-0.0423988,-0.0198473,0.6284815,0.0626623,0.01 4125,0.0865697,-1.7093089,-2.2124972,-0.005791,-1.8274774,1.6151218,4. 229151,-0.0085301,0.0125115,0.3839017,-4.1588482,0.4205193,0.0499838,- 0.0026331,0.0007224,-0.5509145,0.0085438,0.001038,-0.0035703,1.4088871 ,-2.5331688,-0.0015019,13.1248356,0.9081816,0.9569902,0.0246344,-0.004 0119,-0.3856401,0.3007135,-1.520563,-0.3144734,0.004416,-0.0220609,0.4 920862,-0.0492326,-0.0075967,-0.0243994,2.818821,0.5500933,0.0030436,- 1.5000318,-1.6501868,4.3893741,-0.0012506,0.0093695,0.2260895,3.886011 1,0.6214924,-0.2419075,0.0051976,0.0057288,0.4967688,-0.0164787,0.0149 33,0.0054532,1.1825448,2.2257416,-0.0025859,-0.4642779,1.9631995,-6.37 47808,-0.0146194,-0.0260623,-0.23194,5.1488706,-5.2338431,6.7009161,-0 .0340415,0.0167699,-0.571857,-0.0337231,0.0075405,-0.0658847,-1.814511 2,2.0513963,0.0061572,-1.964156,-0.0527262,-2.4696695,-0.0040247,-0.00 00565,-0.4219032,-0.4451449,3.9508058,0.3817944,0.0142019,-0.0019333,- 0.0554703,0.0032842,0.000065,0.0063122,-2.1494519,0.0557097,0.001365,2 .6631292,-2.5285202,2.4408184,-0.0011581,0.0008162,0.175151,-1.907749, 2.785927,-6.9377552,0.0016748,0.0017803,-0.2946743,-0.0012538,0.003996 6,-0.001217,0.7603238,-1.3118438,-0.000138,2.4598561,2.580568,2.540580 5,-0.0015399,0.0001673,0.1863138,1.9376086,2.8311532,7.0847664,0.00071 37,-0.0019701,0.2460888,-0.0044978,0.0049812,0.0006538,0.7866643,1.351 316,0.0001486,-9.6974395,0.0013522,-0.7260753,0.0012351,0.0015518,-0.2 68606,-0.0082704,-1.4158974,0.0189972,0.001769,0.0003699,-0.0048764,-0 .0022844,0.0025434,0.0016219,-1.6127511,-0.0026351,0.0007425,3.8715662 ,5.414285,1.3902673,-0.1120436,0.1066925,3.8836391,2.4753118,0.980325, 5.4922298,0.1026648,0.0145835,0.0447958,-0.1017202,0.1230783,0.0498434 ,5.0399201,3.1994086,0.2018861,2.0788173,-1.6071124,2.8026389,0.053126 2,-0.0329816,-0.2230992,-0.3209274,1.8881596,-7.3825499,-0.0194186,0.0 940302,-0.2848487,0.0183402,-0.0344384,0.064147,0.1757003,-2.1880472,0 .0584881,-5.0754269,-3.1900857,-1.9933453,2.7218918,1.0795098,-1.83718 38,-0.7524128,-1.7463457,-2.0480929,0.6272955,2.2229512,-0.2551561,2.1 445915,1.5869406,1.9466166,-3.5899998,-2.3385773,4.6764137,-4.8650628, -3.1894081,-1.9821327,-2.6758876,-1.1263963,-1.8348318,-0.7680726,-1.7 613339,-2.275004,-0.6827966,-2.3113955,-0.2964858,-2.098472,-1.7005759 ,-2.1308762,-3.5888621,-2.4651345,-4.9396657,-8.373536,-1.3478447,-1.3 880267,-0.040636,0.0003763,-1.9823467,-3.0894243,-3.7954885,2.4504091, -0.0001022,0.0951927,-3.3599409,-0.069567,0.0009959,0.0948322,-5.33002 08,-2.8776321,-0.109895,2.8790553,-2.9136407,1.3943853,-0.034118,0.013 7512,0.3549127,-3.0837513,2.9824555,-4.9959876,0.0216016,-0.0475742,0. 0548468,-0.0118025,0.0215173,-0.0333757,1.81519,-1.2390896,-0.0329308, 5.602031,1.7543619,0.4338282,-3.1113349,-0.4222225,1.1475205,3.1944024 ,2.4217483,1.5531235,-0.8765283,-1.8625745,1.4728979,-3.4465354,-0.901 6166,-0.7270659,3.8601925,1.9769392,-4.7543695,5.6800534,1.6935437,0.4 157364,3.1666937,0.4072474,1.1661841,3.1151075,2.4028918,1.4619998,0.8 564992,1.8302744,1.460523,3.574515,0.8803672,0.6777517,3.9214175,1.942 6531,4.8979167,4.069722,-5.3578659,1.1963489,0.0863753,0.084977,3.8758 874,-2.5503184,0.9677647,-5.3337637,0.0816985,-0.0093339,-0.0236318,0. 0697488,0.0987643,-0.0352724,5.0800569,-3.0721311,-0.1591449,2.0410621 ,1.5921815,2.7794643,-0.0414148,-0.0257235,-0.2226733,0.2863015,1.8487 134,7.4119674,-0.0151942,-0.0741427,0.2743521,-0.0128735,-0.0267455,-0 .051571,0.1638454,2.1818542,-0.0458227,-5.1236346,3.1686954,-1.9118177 ,-2.7223983,1.0736552,-1.8388503,0.7262371,-1.7451961,2.0110042,0.6309 509,-2.2250605,0.2472824,-2.1644893,1.5934373,-1.9227594,-3.6096858,2. 3035528,-4.6978768,-4.9576006,3.1693916,-1.9035585,2.6862701,-1.111163 3,-1.8363,0.7372494,-1.7569246,2.187354,-0.6755702,2.2934894,0.2797327 ,2.1312447,-1.6833506,2.0621903,-3.6089721,2.402092,4.9035604|HyperPol ar=-48.7451068,-1.5960137,70.2094207,-10.4733466,0.0508118,-0.5709142, -0.4492176,-30.4202183,17.6748897,0.4201523|PG=C01 [X(C9H12)]|NImag=3| |0.67155241,-0.01572877,0.65205143,0.00013179,0.00027819,0.17294013,-0 .32197302,-0.03621276,-0.00000803,0.68693177,0.03541109,-0.12572357,-0 .00002391,-0.02270753,0.71925387,-0.00007655,0.00003468,-0.06454365,0. 00006296,-0.00006891,0.12956054,-0.02591370,-0.02816540,-0.00004527,-0 .17662209,-0.12337674,0.00003977,0.64343516,-0.07943237,0.03620351,0.0 0004934,-0.05206810,-0.27768626,-0.00003789,0.00623204,0.67967319,0.00 002297,-0.00005017,0.00508993,0.00001410,0.00005427,-0.06452616,0.0001 5034,-0.00019407,0.17371674,-0.05088198,0.03077563,0.00001393,0.061296 73,0.02387282,-0.00009389,-0.17238500,0.04943896,-0.00003354,0.6936882 8,0.03071300,-0.01798512,0.00001357,-0.02438837,-0.05851014,0.00007118 ,0.11756654,-0.27255371,0.00006773,0.02476923,0.71255420,-0.00001436,- 0.00001073,-0.00571045,0.00001028,0.00002879,0.00909215,-0.00004387,0. 00007589,-0.06639928,-0.00019507,-0.00026746,0.12839429,0.06681731,-0. 02652133,0.00005537,-0.05133361,-0.03021304,0.00008479,-0.02855068,0.0 7935904,-0.00000214,-0.32966120,-0.03592891,0.00012715,0.67617121,0.02 690392,-0.05949993,-0.00002597,-0.03119696,-0.01769915,0.00003510,0.02 693912,0.03766122,0.00000519,0.03569772,-0.12586110,-0.00000390,0.0122 3057,0.64613968,-0.00006307,-0.00001197,0.00506257,0.00000777,0.000022 76,-0.00623234,0.00001906,0.00000721,0.00497475,0.00010657,0.00000201, -0.06268967,-0.00031716,0.00008629,0.17270481,-0.17808988,0.12303697,0 .00001129,-0.02827055,0.02764864,-0.00000597,0.00090892,0.00037321,0.0 0001294,-0.02871948,-0.02753151,0.00002451,-0.17544160,-0.12017618,0.0 0004477,0.72729652,0.05461614,-0.27475973,-0.00004004,0.07554572,0.031 53583,-0.00008713,0.00133825,-0.06929434,0.00002075,-0.07507057,0.0317 7343,0.00001517,-0.05162979,-0.26983201,0.00004122,-0.00276527,0.67692 535,0.00009803,-0.00006831,-0.06464561,-0.00008385,-0.00005752,0.00883 471,-0.00001313,0.00009935,-0.00546661,0.00011597,-0.00005191,0.008724 42,-0.00005280,0.00001122,-0.06455195,-0.00014075,0.00005956,0.1279386 4,-0.01246926,0.02880921,-0.00000790,-0.12667221,0.11771450,-0.0000021 0,0.00944241,-0.01405846,-0.00000052,-0.00117898,-0.00312109,0.0000004 8,-0.00073679,-0.00084319,-0.00000048,-0.00570371,-0.00173775,-0.00000 162,0.13442004,-0.00144933,0.00088435,0.00000649,0.11774993,-0.2625514 1,0.00004952,0.01612235,-0.02089310,-0.00000850,-0.00439780,-0.0028729 8,-0.00000010,-0.00080278,0.00012172,-0.00000058,-0.00051491,0.0016602 8,0.00000388,-0.12682717,0.28113308,0.00001332,0.00003335,0.00252931,- 0.00003263,0.00003141,-0.03414002,0.00002099,0.00001249,0.00264079,0.0 0000402,0.00000926,0.00623556,-0.00000041,0.00000920,-0.00051828,0.000 00965,-0.00001345,0.00590277,0.00001273,-0.00004434,0.02479245,-0.0007 5131,0.00084870,-0.00000042,-0.00132898,0.00310884,0.00000390,0.010990 88,0.01449078,-0.00000196,-0.12669705,-0.11620850,0.00008727,-0.012539 73,-0.02884941,0.00000899,-0.00571308,0.00172642,0.00000411,0.00060121 ,0.00085578,-0.00000303,0.13335231,0.00067696,0.00016013,-0.00000079,0 .00443242,-0.00270449,0.00000584,-0.01643366,-0.02084597,0.00000490,-0 .11720711,-0.26270869,0.00015676,0.00143876,0.00073133,0.00000060,0.00 045427,0.00160032,0.00000624,-0.00078654,-0.00123475,0.00000273,0.1262 0280,0.28161432,0.00000441,0.00000951,-0.00049946,-0.00000903,-0.00000 399,0.00639644,0.00002858,0.00001390,0.00232714,0.00009308,0.00015680, -0.03448361,0.00000130,0.00003906,0.00266842,-0.00000087,-0.00001399,0 .00620348,-0.00000026,0.00000493,0.00056099,-0.00009863,-0.00016511,0. 02463337,-0.01391830,-0.00225843,0.00001004,0.00084155,0.00315803,0.00 000516,0.00059657,0.00000923,-0.00000053,0.00079317,-0.00315539,-0.000 00061,-0.01378557,0.00238423,-0.00000844,-0.32849960,-0.00004003,0.000 06428,-0.00076689,-0.00001378,-0.00000393,-0.00076217,0.00000525,0.000 00489,0.35257530,0.02899476,0.00393600,-0.00000293,0.00179203,-0.00493 298,-0.00000081,0.00005869,-0.00114017,-0.00000126,-0.00183210,-0.0049 0948,-0.00000020,-0.02883739,0.00408773,0.00000180,-0.00009603,-0.0605 7895,0.00002435,0.00162320,0.00011452,-0.00000102,-0.00162262,0.000093 74,0.00000164,-0.00004104,0.06056434,0.00002918,0.00002928,0.00254279, -0.00001668,0.00000082,0.00670732,0.00000522,0.00000629,-0.00048946,0. 00001033,0.00000791,0.00636321,-0.00000802,0.00002541,0.00241983,0.000 06503,-0.00001028,-0.03506245,0.00000061,-0.00000418,0.00050266,0.0000 0370,-0.00000224,0.00044021,-0.00006536,-0.00000897,0.02455074,-0.1199 4548,-0.04852706,-0.00009842,-0.01694639,-0.03071941,-0.00009789,-0.00 363952,0.00128753,-0.00004189,-0.00198029,-0.00041637,0.00000577,-0.00 088380,0.00540916,0.00008412,0.01278685,0.00915364,0.00006618,0.000944 33,-0.00128060,0.00002603,0.00015244,-0.00002352,-0.00000735,0.0007226 2,0.00058454,-0.00006002,0.55612735,-0.05514142,-0.18198811,-0.0001919 0,-0.00604130,-0.00098209,0.00003020,0.00186317,0.00024210,0.00006002, -0.00093692,0.00030926,0.00000564,0.00511175,-0.00026086,-0.00001104,- 0.01586971,-0.03216854,-0.00007300,0.00246227,0.00093221,-0.00005007,- 0.00007257,0.00004058,-0.00001228,-0.00136645,0.00154756,-0.00000327,- 0.04615011,0.51990287,0.00002798,0.00005352,-0.07198452,0.00000528,0.0 0002824,0.00541362,0.00006477,0.00003183,0.00751592,-0.00002923,-0.000 03975,-0.00069084,0.00001173,0.00008176,0.00562339,0.00001487,-0.00000 862,0.00313021,-0.00003585,0.00000967,-0.00422217,0.00000146,0.0000023 2,-0.00081054,0.00002606,-0.00002731,-0.00263340,-0.00035648,-0.000498 56,0.54365582,0.01178912,-0.01463074,0.00038045,0.00079859,-0.00159035 ,0.00000781,0.00028960,0.00001008,0.00001732,0.00008786,0.00000583,0.0 0000608,0.00060185,-0.00071594,-0.00002823,-0.00205116,-0.00251110,-0. 00001293,0.00006708,0.00019258,-0.00000923,0.00000571,0.00003879,-0.00 000562,0.00019512,-0.00027287,0.00000930,-0.15650101,0.13208988,-0.003 07981,0.16856047,0.01935923,-0.02253574,0.00048363,0.00274180,0.001501 87,-0.00004344,-0.00014809,-0.00011442,-0.00002092,-0.00028653,0.00023 350,0.00000187,0.00161217,-0.00042884,-0.00003403,-0.00486538,-0.00416 936,0.00003673,-0.00145429,0.00060197,0.00002708,-0.00010905,0.0000336 2,0.00000481,-0.00003030,0.00020818,0.00000991,0.12815689,-0.20858047, 0.00384888,-0.14049252,0.22831637,0.00007293,-0.00019727,-0.00125848,- 0.00002441,0.00000133,-0.00019962,0.00000396,0.00001285,-0.00010611,0. 00002904,-0.00000876,-0.00001438,-0.00003336,-0.00004192,0.00055055,0. 00000046,0.00000543,0.00122936,0.00002198,-0.00000231,0.00027982,-0.00 000005,-0.00000100,0.00000506,-0.00001051,0.00000482,-0.00029614,-0.00 303492,0.00394174,-0.04962624,0.00348336,-0.00420939,0.04730923,-0.011 97978,-0.00330918,0.01169457,-0.00050193,-0.00274568,0.00019292,-0.000 44326,0.00034898,-0.00107995,0.00058642,-0.00021416,0.00002226,-0.0009 6952,-0.00077610,-0.00078069,0.00058035,0.00241301,-0.00051898,0.00017 012,-0.00007567,0.00062390,0.00001733,-0.00006811,0.00020905,0.0002913 8,-0.00010625,0.00063520,-0.14022860,-0.00698666,0.12573800,-0.0121637 3,-0.00188495,0.01690485,0.15174980,-0.01936826,-0.00294388,0.02331952 ,0.00055600,-0.00263408,0.00039872,-0.00055039,-0.00045859,-0.00097826 ,-0.00056234,-0.00012614,0.00018189,0.00009131,0.00048931,-0.00067027, -0.00089107,0.00070908,-0.00074104,-0.00026223,0.00017536,0.00026462,0 .00002797,-0.00000822,-0.00000945,0.00068667,-0.00022203,0.00034223,-0 .00795507,-0.04913664,0.01385083,0.01438213,0.00246698,-0.02201537,0.0 1241692,0.05208080,-0.00191345,0.00046916,0.00343495,-0.00050370,0.000 09048,-0.00026465,-0.00014366,-0.00026575,-0.00022621,-0.00028756,0.00 010122,0.00000423,0.00018997,0.00040193,0.00015644,0.00037989,-0.00059 628,0.00107294,-0.00006614,-0.00001986,0.00010101,-0.00002006,0.000019 52,-0.00003621,-0.00020733,0.00035869,-0.00032141,0.12524177,0.0125047 4,-0.21348925,-0.00188044,-0.00090168,0.00168178,-0.13787805,-0.012879 41,0.23040005,-0.01145601,-0.00363496,-0.01213432,-0.00051163,-0.00266 668,-0.00011128,-0.00041156,0.00037400,0.00111618,0.00061441,-0.000246 26,-0.00002641,-0.00102160,-0.00079117,0.00076396,0.00054800,0.0024003 7,0.00046675,0.00013574,-0.00006983,-0.00064861,0.00001435,-0.00006572 ,-0.00020512,0.00026657,-0.00009268,-0.00061188,-0.13082584,-0.0086957 8,-0.12239235,-0.01160161,-0.00217379,-0.01741499,0.01294806,0.0014995 8,0.01711337,0.14135752,-0.01850589,-0.00352032,-0.02387871,0.00066870 ,-0.00242454,-0.00039011,-0.00049766,-0.00053850,0.00098527,-0.0005968 3,-0.00011652,-0.00017987,0.00010642,0.00049404,0.00074488,-0.00090609 ,0.00062954,0.00075679,-0.00025622,0.00017692,-0.00027103,0.00002513,- 0.00000883,0.00000207,0.00066682,-0.00022731,-0.00037312,-0.00974809,- 0.04949346,-0.01734301,0.01360524,0.00285393,0.02251163,0.00117479,-0. 00024298,0.00069225,0.01433707,0.05256217,0.00163339,-0.00063312,0.003 56363,0.00053849,-0.00009469,-0.00027528,0.00011582,0.00019586,-0.0002 2204,0.00027304,-0.00006737,0.00000475,-0.00019725,-0.00041093,0.00017 004,-0.00039082,0.00061042,0.00107226,0.00007741,0.00000799,0.00008630 ,0.00001811,-0.00002166,-0.00004242,0.00019143,-0.00034453,-0.00033700 ,-0.12171707,-0.01569516,-0.22195274,0.00111127,0.00079628,0.00066002, -0.01581034,-0.00102328,-0.02253404,0.13413509,0.01670977,0.23978061,0 .00064272,-0.00058985,0.00001593,-0.02092034,-0.00392709,-0.00001061,- 0.21180138,-0.00281013,-0.00009835,-0.02399681,0.00530035,-0.00001774, 0.00405945,0.00228982,0.00002378,-0.00090764,-0.00164424,0.00000801,0. 00147672,0.00221735,-0.00001941,0.00098475,-0.00152578,-0.00001603,0.0 0002709,0.00000364,-0.00000821,-0.00004285,0.00011773,-0.00000052,0.00 000456,0.00003418,-0.00000121,0.00002144,0.00002272,-0.00002307,0.0000 2183,0.00002342,0.00002356,0.49040963,-0.00115786,-0.00397941,-0.00004 031,-0.02858702,0.00282910,-0.00005195,0.00392101,-0.09071967,0.000021 51,0.03016004,0.00470854,0.00004774,0.00260524,-0.00534881,0.00003298, -0.00110604,-0.00087177,0.00000188,-0.00157465,0.00045379,0.00002717,0 .00046579,0.00123594,-0.00003339,0.00004188,0.00018191,-0.00000034,-0. 00092631,0.00042232,0.00000765,0.00008658,-0.00001118,0.00000238,-0.00 014842,-0.00015255,-0.00000426,-0.00014065,-0.00014146,0.00000023,-0.0 0804884,0.58726830,0.00004777,0.00002828,0.00779393,0.00001612,-0.0000 0755,0.00551302,0.00004421,0.00002211,-0.07210271,0.00000057,0.0000051 2,0.00314491,0.00002571,-0.00001248,0.00524142,-0.00002790,0.00000316, -0.00075897,-0.00000715,-0.00002195,-0.00440945,-0.00000959,0.00001985 ,-0.00247881,0.00000174,0.00000116,-0.00086535,0.00000089,-0.00000885, 0.00014806,-0.00000078,-0.00000120,-0.00008390,0.00001859,-0.00007783, 0.00002084,-0.00002059,0.00007739,0.00002642,-0.00032116,-0.00004848,0 .54359046,-0.00007885,0.00006697,-0.00000494,0.00182894,0.00219115,-0. 00002154,-0.01203587,0.03290825,0.00032665,-0.00680338,-0.00215349,0.0 0001681,0.00015491,0.00186611,-0.00001993,0.00008385,-0.00029741,0.000 00382,0.00004411,-0.00147468,0.00001057,0.00007327,0.00005036,0.000006 51,-0.00000157,-0.00010786,0.00000095,0.00004404,0.00001168,-0.0000027 0,-0.00002578,-0.00007802,0.00000154,0.00001088,-0.00001350,-0.0000087 3,0.00000820,-0.00001492,0.00000844,-0.08378581,0.08664728,0.00099421, 0.09254675,0.00022147,0.00023707,0.00001394,-0.00211108,0.00052770,0.0 0001425,-0.00098079,0.00121876,0.00005455,0.00022293,0.00059767,-0.000 01724,-0.00049627,-0.00004693,-0.00000258,0.00001395,0.00025183,0.0000 0237,0.00018686,0.00062349,-0.00001536,-0.00020538,0.00033169,0.000001 54,0.00004051,0.00004641,-0.00000415,0.00006240,-0.00005083,0.00000106 ,-0.00001149,0.00002530,-0.00000119,0.00002478,0.00003320,-0.00000163, 0.00002536,0.00003353,0.00000248,0.09040142,-0.28168031,-0.00253015,-0 .09703183,0.30470980,0.00000771,-0.00000246,-0.00011055,-0.00000721,-0 .00001221,-0.00021204,-0.00007514,0.00008505,-0.00121531,0.00000327,-0 .00000106,0.00126407,-0.00002964,-0.00000477,0.00055026,0.00000441,0.0 0001792,-0.00002047,0.00001128,0.00001051,0.00029254,-0.00000048,-0.00 000701,-0.00029289,-0.00000055,0.00000025,0.00000343,0.00000199,-0.000 00195,-0.00008039,-0.00000026,0.00000179,0.00002626,0.00002000,0.00000 589,-0.00000073,-0.00002178,-0.00000516,-0.00000141,0.00103996,-0.0025 2735,-0.04949877,-0.00104763,0.00282277,0.04712410,-0.00055578,-0.0004 4762,-0.00144314,-0.00297969,0.00202422,0.00041948,-0.01484350,-0.0174 4546,0.02617092,0.00131166,-0.00130633,-0.00089631,-0.00017534,-0.0004 0582,-0.00093349,-0.00028428,-0.00008795,0.00018042,0.00002689,-0.0001 7521,0.00056845,0.00014154,0.00076589,0.00059106,-0.00001997,0.0000489 8,0.00010564,-0.00016101,0.00012972,-0.00005601,0.00003288,-0.00002655 ,0.00001613,-0.00005517,-0.00001567,-0.00000589,-0.00006763,-0.0000779 0,-0.00001272,-0.07824175,-0.04281441,0.07486757,0.00423140,0.00490934 ,-0.01075675,0.08745436,0.00041653,-0.00037359,-0.00046660,-0.00128998 ,-0.00007413,-0.00002126,-0.00167057,0.00005621,-0.00140714,0.00198365 ,-0.00008883,-0.00007674,-0.00121871,-0.00033958,-0.00032631,0.0003022 7,0.00077607,-0.00007461,0.00000355,0.00031361,0.00041828,-0.00003402, -0.00008647,0.00037523,-0.00004764,0.00002593,0.00018714,-0.00004167,0 .00003237,0.00005358,0.00001202,0.00001119,0.00001463,-0.00002225,-0.0 0003278,0.00000164,-0.00003411,-0.00000519,-0.00001332,-0.04170711,-0. 10939723,0.10125645,-0.01127110,-0.01371447,0.02573393,0.04841739,0.11 430107,-0.00028822,-0.00000070,-0.00023074,-0.00018132,-0.00049287,-0. 00024971,-0.00043397,-0.00185891,0.00347797,-0.00032472,0.00064074,0.0 0106713,0.00043917,-0.00001546,0.00014182,-0.00006659,-0.00029511,0.00 000571,-0.00004873,-0.00005002,0.00009841,0.00020089,-0.00035756,-0.00 031082,0.00000771,-0.00002667,-0.00003790,-0.00001432,-0.00001799,0.00 002126,-0.00000595,-0.00000706,-0.00000068,-0.00000127,-0.00000570,-0. 00000553,0.00001637,0.00000213,0.00000631,0.07328419,0.10149237,-0.215 36561,-0.00161036,-0.00103780,0.00145723,-0.08002474,-0.11215771,0.232 49508,-0.00056084,-0.00040036,0.00145787,-0.00284949,0.00200621,-0.000 39253,-0.01489833,-0.01678181,-0.02655938,0.00126882,-0.00130037,0.000 88879,-0.00018753,-0.00041067,0.00095894,-0.00029198,-0.00009021,-0.00 018141,0.00002637,-0.00018194,-0.00057879,0.00014113,0.00074559,-0.000 60051,-0.00002074,0.00004715,-0.00010835,-0.00015581,0.00012366,0.0000 5795,0.00003235,-0.00002769,-0.00001586,-0.00006976,-0.00007786,0.0000 0931,-0.00005321,-0.00001461,0.00000500,-0.07793994,-0.04100836,-0.075 64123,0.00421698,0.00466732,0.01085260,0.00415991,0.00626664,0.0090209 5,0.08715814,0.00044724,-0.00038982,0.00048230,-0.00132731,-0.00009599 ,0.00005816,-0.00166935,0.00006022,0.00134957,0.00198843,-0.00010699,0 .00004667,-0.00124161,-0.00036135,0.00029825,0.00029826,0.00080492,0.0 0006933,-0.00000411,0.00029634,-0.00042861,-0.00002589,-0.00010253,-0. 00034967,-0.00004665,0.00002460,-0.00018322,-0.00004119,0.00003229,-0. 00005360,0.00001190,0.00000972,-0.00001652,-0.00003372,-0.00000463,0.0 0001294,-0.00002130,-0.00003186,-0.00000071,-0.03985971,-0.10473615,-0 .09869881,-0.01124446,-0.01317781,-0.02611643,0.00644930,0.00854019,0. 01421498,0.04638215,0.10918374,0.00024542,0.00000666,-0.00022849,0.000 19293,0.00051107,-0.00025487,0.00027789,0.00177185,0.00355633,0.000327 07,-0.00064841,0.00106624,-0.00044478,0.00001576,0.00014769,0.00007892 ,0.00027821,0.00000500,0.00004566,0.00005883,0.00009006,-0.00019719,0. 00034265,-0.00032195,-0.00000920,0.00002621,-0.00004136,0.00001243,0.0 0002017,0.00002488,0.00000634,0.00000633,-0.00000132,-0.00001763,-0.00 000344,0.00000618,0.00000202,0.00000504,-0.00000580,-0.07387094,-0.098 92981,-0.22000193,0.00134919,0.00069730,0.00089290,-0.00882935,-0.0134 9965,-0.02257441,0.08086342,0.10931477,0.23763400,-0.00084708,-0.00540 019,-0.00006362,-0.00208118,0.00034784,-0.00000083,-0.00361657,-0.0014 1638,0.00003096,-0.01720093,0.03058911,0.00007445,-0.12052962,0.048849 79,0.00008032,0.01272989,-0.00905437,-0.00005692,0.00014345,0.00002899 ,0.00000535,0.00101212,0.00130247,-0.00002512,0.00070425,-0.00062386,0 .00004434,0.00079152,-0.00069510,0.00000928,-0.00017094,-0.00041143,-0 .00000063,-0.00004242,-0.00003192,0.00003514,-0.00004396,-0.00003714,- 0.00003570,-0.00001856,0.00128549,0.00000458,-0.00038174,0.00002076,-0 .00000183,0.00006197,-0.00004373,0.00003003,0.00006145,-0.00004238,-0. 00002963,0.55587538,-0.00510283,-0.00031087,-0.00000832,0.00092433,0.0 0035010,0.00000329,-0.00182606,0.00018956,0.00005128,0.00593319,-0.000 80862,0.00002230,0.05551648,-0.18160206,-0.00011291,0.01594153,-0.0321 9207,-0.00004842,0.00006973,0.00004358,-0.00000962,-0.00244948,0.00093 381,-0.00004032,0.00136343,0.00152632,-0.00000892,0.00070286,-0.000617 34,0.00000382,-0.00015263,-0.00027323,0.00000023,0.00005249,0.00004427 ,-0.00002017,0.00005364,0.00004097,0.00001940,-0.00011871,0.00042522,- 0.00000654,-0.00018492,0.00003507,-0.00000078,-0.00003220,-0.00000590, 0.00004055,-0.00003512,-0.00000500,-0.00004009,0.04620424,0.52080290,- 0.00001258,0.00007187,0.00538570,0.00003196,-0.00002528,-0.00060376,-0 .00003208,0.00001529,0.00806285,-0.00000436,0.00001709,0.00535507,-0.0 0001704,0.00006738,-0.07219943,-0.00002232,-0.00000040,0.00302052,-0.0 0000089,0.00000241,-0.00074651,0.00002706,0.00000325,-0.00442243,-0.00 002296,-0.00002014,-0.00246789,-0.00001166,0.00000187,0.00014368,0.000 00056,0.00000111,-0.00015084,0.00002930,0.00002983,-0.00001492,-0.0000 2462,-0.00003444,-0.00001659,-0.00000889,0.00000385,0.00007529,-0.0000 0423,0.00000031,-0.00018160,0.00002758,0.00000530,0.00001147,-0.000026 98,-0.00000402,0.00001525,0.00027357,-0.00036984,0.54353018,0.00060931 ,0.00071749,0.00002222,0.00008839,-0.00000099,-0.00000438,0.00027400,- 0.00003025,-0.00001441,0.00092058,0.00154589,-0.00000425,0.01166166,0. 01478779,-0.00030627,-0.00207402,0.00251767,0.00001050,0.00000597,-0.0 0004004,0.00000428,-0.00002007,-0.00015356,0.00000926,0.00019730,0.000 27332,-0.00000715,-0.00017448,0.00015315,-0.00000115,0.00005767,0.0000 5978,-0.00000021,-0.00000366,-0.00000108,-0.00000673,-0.00000477,-0.00 000089,0.00000652,-0.00000156,-0.00007864,0.00000122,0.00004050,-0.000 01431,-0.00000016,0.00000182,0.00000580,-0.00000241,0.00000283,0.00000 583,0.00000259,-0.15512174,-0.13181669,0.00243228,0.16716747,-0.001623 25,-0.00043727,-0.00002497,0.00028936,0.00024126,0.00000063,0.00019114 ,-0.00014582,-0.00001943,-0.00276254,0.00148287,-0.00003379,-0.0190132 1,-0.02256419,0.00037691,0.00486204,-0.00415662,0.00002803,0.00010782, 0.00003645,0.00000345,0.00133182,0.00057920,0.00002371,0.00003213,0.00 021403,0.00000726,0.00040881,-0.00026839,0.00000177,-0.00005889,-0.000 17626,0.00000005,-0.00001245,0.00001312,0.00000506,-0.00001286,0.00000 991,-0.00000647,-0.00005200,0.00003974,0.00000302,-0.00001429,0.000018 38,0.00000006,0.00006693,-0.00000275,-0.00003145,0.00006580,-0.0000033 3,0.00003017,-0.12796091,-0.20997187,0.00305718,0.14023492,0.22990674, 0.00002653,-0.00003195,0.00054490,-0.00002255,-0.00000693,-0.00001328, -0.00000458,0.00001024,-0.00013596,0.00001725,-0.00000379,-0.00022551, -0.00005011,-0.00014044,-0.00126396,-0.00000044,0.00000461,0.00125749, -0.00000005,-0.00000074,0.00000494,-0.00001472,-0.00000028,0.00027117, 0.00000790,0.00000340,-0.00029507,-0.00000004,0.00000045,-0.00015612,0 .00000057,0.00000048,-0.00001490,0.00000542,0.00002039,0.00000499,-0.0 0000721,-0.00002190,0.00000575,0.00000129,-0.00000112,-0.00001212,0.00 000030,-0.00000013,-0.00001077,0.00002264,0.00000168,-0.00001026,-0.00 002387,-0.00000070,-0.00001221,0.00239136,0.00310917,-0.04953524,-0.00 275520,-0.00334239,0.04724311,-0.00097550,0.00078087,0.00075614,0.0005 9270,0.00022070,-0.00001473,-0.00039866,-0.00038637,0.00114917,-0.0005 2901,0.00277112,-0.00019622,-0.01201956,0.00327228,-0.01188593,0.00056 930,-0.00240026,0.00052690,0.00001271,0.00006943,-0.00020199,0.0001758 1,0.00007720,-0.00064520,0.00029374,0.00011181,-0.00061645,-0.00004182 ,-0.00005317,-0.00002972,-0.00000380,0.00001209,-0.00000535,0.00003832 ,0.00001894,-0.00000972,0.00004383,0.00002958,0.00001679,0.00000385,0. 00019260,-0.00003447,-0.00008686,0.00002777,-0.00001799,-0.00002317,-0 .00001641,0.00000779,-0.00001541,-0.00001070,0.00000448,-0.13938202,0. 00675542,-0.12550642,-0.01203059,0.00184444,-0.01683259,0.15081760,-0. 00011839,0.00048492,-0.00063857,0.00060011,-0.00011463,0.00015669,0.00 056020,-0.00042425,-0.00106571,-0.00055022,-0.00258689,0.00037892,0.01 924545,-0.00270814,0.02332534,0.00089045,0.00071182,-0.00074041,-0.000 02688,-0.00000755,-0.00001845,0.00024868,0.00017226,0.00028737,-0.0006 9927,-0.00028346,0.00035054,0.00003016,0.00004410,0.00003119,0.0000007 5,0.00001461,0.00001952,-0.00001825,-0.00002367,0.00001106,-0.00002645 ,-0.00002575,-0.00002111,-0.00006024,-0.00026819,-0.00007682,0.0000747 6,-0.00000959,0.00003817,0.00000927,0.00003121,-0.00001612,0.00001273, 0.00003130,0.00001953,0.00779512,-0.04919633,0.01353879,-0.01438530,0. 00243423,-0.02215038,-0.01218056,0.05198685,-0.00018844,0.00040896,0.0 0015678,0.00028871,0.00009918,-0.00000166,0.00014930,-0.00027308,-0.00 023824,0.00051063,0.00009537,-0.00024719,0.00185572,0.00045221,0.00347 090,-0.00039025,-0.00059160,0.00105517,0.00001937,0.00002038,-0.000038 18,0.00006981,-0.00001819,0.00010194,0.00021266,0.00037313,-0.00033697 ,-0.00003447,-0.00002012,-0.00001415,0.00000682,0.00000498,0.00000494, 0.00000962,0.00001146,-0.00001617,0.00001491,0.00002080,0.00002567,0.0 0001918,0.00000965,0.00001069,-0.00000357,0.00001144,0.00000684,-0.000 00202,-0.00000627,0.00000294,0.00000972,-0.00000110,0.00000026,-0.1249 4167,0.01213139,-0.21429842,0.00179708,-0.00088153,0.00158420,0.137580 30,-0.01249508,0.23132386,-0.00101409,0.00079080,-0.00074353,0.0006124 2,0.00024349,0.00001552,-0.00037743,-0.00040279,-0.00117888,-0.0005338 2,0.00270969,0.00013098,-0.01163024,0.00353492,0.01224542,0.00054330,- 0.00238226,-0.00048258,0.00001069,0.00006732,0.00019876,0.00014954,0.0 0007322,0.00066559,0.00027017,0.00009457,0.00059263,-0.00004224,-0.000 05383,0.00002642,-0.00000483,0.00001245,0.00000724,0.00004373,0.000027 14,-0.00001493,0.00003931,0.00001907,0.00000955,0.00000459,0.00018528, 0.00003968,-0.00008394,0.00002625,0.00001822,-0.00001514,-0.00001055,- 0.00000451,-0.00002491,-0.00001473,-0.00000965,-0.13194327,0.00820130, 0.12287271,-0.01159662,0.00207521,0.01723809,0.01295855,-0.00140213,-0 .01698339,0.14263426,-0.00013199,0.00048996,0.00069606,0.00063001,-0.0 0010627,-0.00015677,0.00052620,-0.00048996,0.00107041,-0.00063965,-0.0 0242426,-0.00037159,0.01858584,-0.00317208,-0.02377054,0.00090061,0.00 064490,0.00075548,-0.00002457,-0.00000788,0.00001290,0.00024421,0.0001 7302,-0.00029238,-0.00068922,-0.00027689,-0.00036809,0.00003342,0.0000 4108,-0.00003529,0.00000071,0.00001228,-0.00002086,-0.00002912,-0.0000 2592,0.00002034,-0.00001779,-0.00002431,-0.00001007,-0.00006693,-0.000 25813,0.00007411,0.00006992,-0.00000997,-0.00003716,0.00001407,0.00003 307,-0.00001964,0.00001177,0.00003214,0.00001685,0.00929359,-0.0494084 9,-0.01636141,-0.01377989,0.00275059,0.02255032,-0.00113678,-0.0002628 3,0.00064800,-0.01379442,0.05228996,0.00019524,-0.00041678,0.00016733, -0.00027920,-0.00007450,-0.00000073,-0.00012820,0.00022014,-0.00023433 ,-0.00053639,-0.00009948,-0.00025508,-0.00163817,-0.00057464,0.0035727 5,0.00039915,0.00060046,0.00105338,-0.00001782,-0.00002205,-0.00004300 ,-0.00007918,0.00000920,0.00009092,-0.00020244,-0.00036163,-0.00034579 ,0.00003534,0.00001937,-0.00001648,-0.00000663,-0.00000615,0.00000558, -0.00001676,-0.00002134,0.00002571,-0.00000951,-0.00001064,-0.00001443 ,-0.00001976,-0.00001040,0.00001258,0.00000463,-0.00001179,0.00000728, -0.00000948,0.00000174,0.00000033,0.00000435,0.00000641,0.00000355,0.1 2217659,-0.01471548,-0.22096237,-0.00118363,0.00080273,0.00076887,0.01 595522,-0.00093447,-0.02255321,-0.13464334,0.01559932,0.23871714||0.00 001008,-0.00007887,0.00000088,-0.00003496,0.00004178,0.00000074,0.0000 5468,-0.00002362,-0.00000011,-0.00001415,-0.00002116,-0.00000156,-0.00 002437,0.00007908,-0.00000051,0.00000248,0.00000573,-0.00000014,0.0000 1470,-0.00001263,-0.00000015,0.00001421,0.00001138,0.00000087,-0.00001 489,-0.00000845,-0.00000008,-0.00001263,0.00004032,-0.00000229,0.00000 375,-0.00001016,-0.00000278,0.00000301,-0.00000287,-0.00000103,-0.0000 0141,-0.00000097,0.00000462,-0.00002538,0.00001832,0.00000139,0.000006 01,-0.00000736,0.00000147,0.00000368,-0.00000208,0.00000277,0.00000367 ,0.00000019,-0.00000433,0.00000441,-0.00003979,0.00000263,0.00000679,0 .00000831,0.00000277,0.00000275,0.00000284,0.00000054,-0.00000241,-0.0 0000003,-0.00000572|||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 1 hours 51 minutes 13.0 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 05:25:19 2010.